chematic-ff 0.2.11

//! MMFF94 full energy parameters (Halgren 1996, Tables IV–VII).
//
//! Data extracted verbatim from RDKit `Code/ForceField/MMFF/Params.cpp` (BSD license).
//! Original parameters: Copyright (c) Merck and Co., Inc., 1994, 1995, 1996.
//
//! Units: bond kb in md/Å, angle ka in md·Å/rad², theta0 in degrees,
//! torsion v1/v2/v3 in kcal/mol, vdW alpha_i in ų.

/// Bond stretching parameters (Halgren 1996, MMFF.II eq. 1).
/// Energy = (143.9325 × kb / 2) × (ΔR)²  [kcal/mol]
#[derive(Debug, Clone, Copy)]
pub struct BondEnergyParams {
    /// Force constant (md/Å = millidyne/Å); multiply by 143.9325 for kcal/(mol·Å²)
    pub kb: f64,
    /// Equilibrium bond length (Å)
    pub r0: f64,
}

/// Angle bending parameters (Halgren 1996, MMFF.III eq. 2).
/// Energy = (0.043844 × ka / 2) × (Δθ)²  [kcal/mol, Δθ in degrees]
#[derive(Debug, Clone, Copy)]
pub struct AngleEnergyParams {
    /// Force constant (md·Å/rad²); 0.043844 conversion to kcal/mol per deg²
    pub ka: f64,
    /// Equilibrium angle (degrees)
    pub theta0: f64,
}

/// Torsion dihedral parameters (Halgren 1996, MMFF.IV).
/// Energy = (v1/2)(1+cosφ) + (v2/2)(1-cos2φ) + (v3/2)(1+cos3φ)  [kcal/mol]
#[derive(Debug, Clone, Copy)]
pub struct TorsionEnergyParams {
    /// 1-fold Fourier barrier (kcal/mol)
    pub v1: f64,
    /// 2-fold Fourier barrier (kcal/mol)
    pub v2: f64,
    /// 3-fold Fourier barrier (kcal/mol)
    pub v3: f64,
}

/// Van der Waals Slater-Kirkwood parameters (Halgren 1996, MMFF.I Table VII).
#[derive(Debug, Clone, Copy)]
pub struct VdwEnergyParams {
    /// Atomic polarizability (ų)
    pub alpha_i: f64,
    /// Effective number of electrons (Slater-Kirkwood)
    pub n_i: f64,
    /// Scale factor A_i (for r*_ii = A_i × alpha_i^(1/4))
    pub a_i: f64,
    /// Scale factor G_i (for eps combining rule)
    pub g_i: f64,
    /// Donor/acceptor flag: 0=standard, 1=H-bond donor, 2=H-bond acceptor
    pub da: u8,
}

/// 493 bond stretching entries (Halgren 1996 Table IV). Sorted by (bond_type, type_i, type_j).
/// type_i ≤ type_j (pairs normalized for binary search).
pub static MMFF94_BOND_ENERGY: &[(u8, u8, u8, f64, f64)] = &[
    (0,   1,   1, 4.2580, 1.5080),
    (0,   1,   2, 4.5390, 1.4820),
    (0,   1,   3, 4.1900, 1.4920),
    (0,   1,   4, 4.7070, 1.4590),
    (0,   1,   5, 4.7660, 1.0930),
    (0,   1,   6, 5.0470, 1.4180),
    (0,   1,   8, 5.0840, 1.4510),
    (0,   1,   9, 4.7630, 1.4580),
    (0,   1,  10, 4.6640, 1.4360),
    (0,   1,  11, 6.0110, 1.3600),
    (0,   1,  12, 2.9740, 1.7730),
    (0,   1,  13, 2.5290, 1.9490),
    (0,   1,  14, 1.7060, 2.0900),
    (0,   1,  15, 2.8930, 1.8050),
    (0,   1,  17, 2.8410, 1.8130),
    (0,   1,  18, 3.2580, 1.7720),
    (0,   1,  19, 2.8660, 1.8300),
    (0,   1,  20, 4.6500, 1.5040),
    (0,   1,  22, 4.2860, 1.4820),
    (0,   1,  25, 2.9800, 1.8100),
    (0,   1,  26, 2.7900, 1.8300),
    (0,   1,  34, 3.8440, 1.4800),
    (0,   1,  35, 7.9150, 1.3070),
    (0,   1,  37, 4.9570, 1.4860),
    (0,   1,  39, 6.1140, 1.4450),
    (0,   1,  40, 4.9220, 1.4460),
    (0,   1,  41, 3.8300, 1.5100),
    (0,   1,  43, 3.9710, 1.4720),
    (0,   1,  45, 3.8440, 1.4800),
    (0,   1,  46, 3.8130, 1.4820),
    (0,   1,  54, 4.2670, 1.4610),
    (0,   1,  55, 4.6460, 1.4540),
    (0,   1,  56, 4.1660, 1.4530),
    (0,   1,  57, 4.6690, 1.4610),
    (0,   1,  58, 4.3290, 1.4510),
    (0,   1,  61, 4.8450, 1.4240),
    (0,   1,  62, 4.4560, 1.4440),
    (0,   1,  63, 4.4810, 1.4710),
    (0,   1,  64, 4.5180, 1.4690),
    (0,   1,  67, 4.1880, 1.4590),
    (0,   1,  68, 4.2170, 1.4790),
    (0,   1,  72, 2.9560, 1.8010),
    (0,   1,  73, 2.6080, 1.8390),
    (0,   1,  75, 2.5470, 1.8580),
    (0,   1,  78, 4.5930, 1.4650),
    (0,   1,  80, 4.3730, 1.4770),
    (0,   1,  81, 4.5120, 1.4410),
    (0,   2,   2, 9.5050, 1.3330),
    (0,   2,   4, 9.5380, 1.2970),
    (0,   2,   5, 5.1700, 1.0830),
    (0,   2,   6, 5.5200, 1.3730),
    (0,   2,  10, 6.3290, 1.3620),
    (0,   2,  11, 6.2830, 1.3500),
    (0,   2,  12, 3.3900, 1.7200),
    (0,   2,  13, 3.4130, 1.8540),
    (0,   2,  14, 2.0620, 2.0250),
    (0,   2,  15, 3.8960, 1.7200),
    (0,   2,  17, 3.2470, 1.7730),
    (0,   2,  18, 3.7890, 1.7280),
    (0,   2,  19, 3.0520, 1.8110),
    (0,   2,  20, 4.5930, 1.4650),
    (0,   2,  22, 4.9260, 1.4480),
    (0,   2,  25, 3.7500, 1.7420),
    (0,   2,  30, 8.1660, 1.3310),
    (0,   2,  34, 5.2070, 1.4070),
    (0,   2,  35, 10.3430, 1.2500),
    (0,   2,  40, 6.1100, 1.3700),
    (0,   2,  41, 3.7460, 1.5050),
    (0,   2,  43, 4.9280, 1.4200),
    (0,   2,  45, 4.7250, 1.4300),
    (0,   2,  46, 7.4660, 1.3250),
    (0,   2,  55, 6.1640, 1.3680),
    (0,   2,  56, 6.2460, 1.3650),
    (0,   2,  62, 7.1050, 1.3360),
    (0,   2,  72, 4.1790, 1.7000),
    (0,   3,   5, 4.6500, 1.1010),
    (0,   3,   6, 5.8010, 1.3550),
    (0,   3,   7, 12.9500, 1.2220),
    (0,   3,   9, 10.0770, 1.2900),
    (0,   3,  10, 5.8290, 1.3690),
    (0,   3,  11, 6.5700, 1.3400),
    (0,   3,  12, 3.4490, 1.7150),
    (0,   3,  15, 3.5360, 1.7480),
    (0,   3,  16, 4.7350, 1.6650),
    (0,   3,  17, 2.8880, 1.8080),
    (0,   3,  18, 3.3940, 1.7600),
    (0,   3,  20, 3.2980, 1.5300),
    (0,   3,  22, 4.5930, 1.4650),
    (0,   3,  25, 3.1640, 1.7920),
    (0,   3,  35, 11.0120, 1.2370),
    (0,   3,  40, 6.1100, 1.3700),
    (0,   3,  41, 4.2860, 1.4820),
    (0,   3,  43, 4.9280, 1.4200),
    (0,   3,  45, 4.5310, 1.4400),
    (0,   3,  48, 5.4120, 1.3980),
    (0,   3,  51, 8.5620, 1.2900),
    (0,   3,  53, 7.6370, 1.3200),
    (0,   3,  54, 10.3330, 1.2800),
    (0,   3,  55, 4.8860, 1.4220),
    (0,   3,  56, 4.9070, 1.4210),
    (0,   3,  62, 7.5680, 1.3220),
    (0,   3,  67, 8.2170, 1.3040),
    (0,   3,  74, 5.2040, 1.6390),
    (0,   3,  75, 4.1910, 1.7100),
    (0,   4,   4, 15.2060, 1.2000),
    (0,   4,   5, 5.7260, 1.0650),
    (0,   4,   6, 7.1930, 1.3280),
    (0,   4,   7, 14.9160, 1.1760),
    (0,   4,   9, 15.5890, 1.1720),
    (0,   4,  10, 6.8240, 1.3450),
    (0,   4,  15, 4.3300, 1.6900),
    (0,   4,  20, 5.1780, 1.4360),
    (0,   4,  22, 5.4000, 1.4260),
    (0,   4,  30, 10.2270, 1.2820),
    (0,   4,  42, 16.5820, 1.1600),
    (0,   4,  43, 6.9470, 1.3410),
    (0,   5,  19, 2.2540, 1.4850),
    (0,   5,  20, 4.8520, 1.0930),
    (0,   5,  22, 5.1910, 1.0820),
    (0,   5,  30, 5.1760, 1.0860),
    (0,   5,  37, 5.3060, 1.0840),
    (0,   5,  41, 3.2560, 1.1440),
    (0,   5,  57, 5.6330, 1.0760),
    (0,   5,  63, 5.5310, 1.0800),
    (0,   5,  64, 5.5060, 1.0800),
    (0,   5,  78, 5.5060, 1.0800),
    (0,   5,  80, 5.6330, 1.0760),
    (0,   6,   6, 4.0880, 1.4490),
    (0,   6,   8, 5.0590, 1.4500),
    (0,   6,   9, 4.4910, 1.3950),
    (0,   6,  10, 5.9820, 1.4100),
    (0,   6,  15, 4.7570, 1.6610),
    (0,   6,  17, 5.7790, 1.6080),
    (0,   6,  18, 5.3260, 1.6300),
    (0,   6,  19, 4.6610, 1.6600),
    (0,   6,  20, 5.6230, 1.4330),
    (0,   6,  21, 7.7940, 0.9720),
    (0,   6,  22, 4.5560, 1.4330),
    (0,   6,  24, 7.4030, 0.9810),
    (0,   6,  25, 5.2430, 1.6300),
    (0,   6,  26, 5.4810, 1.6180),
    (0,   6,  29, 7.8390, 0.9730),
    (0,   6,  30, 9.3590, 1.2710),
    (0,   6,  33, 7.1430, 0.9860),
    (0,   6,  37, 5.6140, 1.3760),
    (0,   6,  39, 4.6290, 1.3880),
    (0,   6,  40, 4.6090, 1.3890),
    (0,   6,  41, 6.7540, 1.3420),
    (0,   6,  43, 3.9370, 1.4260),
    (0,   6,  45, 4.3210, 1.4040),
    (0,   6,  54, 5.1170, 1.3650),
    (0,   6,  55, 4.7720, 1.3810),
    (0,   6,  57, 7.1280, 1.3300),
    (0,   6,  58, 4.7920, 1.3800),
    (0,   6,  63, 7.3240, 1.3240),
    (0,   6,  64, 6.6640, 1.3450),
    (0,   7,  17, 8.7700, 1.5000),
    (0,   7,  46, 9.3290, 1.2350),
    (0,   7,  74, 9.1290, 1.4900),
    (0,   8,   8, 3.2640, 1.4200),
    (0,   8,   9, 4.5810, 1.3420),
    (0,   8,  10, 3.9090, 1.3780),
    (0,   8,  12, 3.3710, 1.7610),
    (0,   8,  15, 4.0600, 1.6520),
    (0,   8,  17, 3.9010, 1.6630),
    (0,   8,  19, 4.2540, 1.7000),
    (0,   8,  20, 5.1070, 1.4560),
    (0,   8,  22, 4.2230, 1.4570),
    (0,   8,  23, 6.4900, 1.0190),
    (0,   8,  25, 4.6290, 1.6600),
    (0,   8,  26, 4.0270, 1.6990),
    (0,   8,  34, 3.7750, 1.3860),
    (0,   8,  39, 3.4350, 1.4080),
    (0,   8,  40, 3.7100, 1.3900),
    (0,   8,  43, 3.9770, 1.3740),
    (0,   8,  45, 4.2670, 1.3580),
    (0,   8,  46, 5.5190, 1.3010),
    (0,   8,  55, 4.2290, 1.3600),
    (0,   8,  56, 3.9950, 1.3730),
    (0,   9,   9, 7.2560, 1.2430),
    (0,   9,  10, 4.4800, 1.3470),
    (0,   9,  12, 3.6350, 1.7390),
    (0,   9,  15, 3.7910, 1.6710),
    (0,   9,  18, 4.4650, 1.6260),
    (0,   9,  19, 3.6870, 1.7410),
    (0,   9,  20, 4.4010, 1.4470),
    (0,   9,  25, 5.3790, 1.6190),
    (0,   9,  27, 6.2300, 1.0260),
    (0,   9,  34, 3.2230, 1.4230),
    (0,   9,  35, 5.0950, 1.3660),
    (0,   9,  40, 4.3820, 1.3520),
    (0,   9,  41, 5.6500, 1.3880),
    (0,   9,  45, 4.8570, 1.3290),
    (0,   9,  53, 7.2910, 1.2420),
    (0,   9,  54, 4.9910, 1.3230),
    (0,   9,  55, 3.8250, 1.3830),
    (0,   9,  56, 4.6020, 1.3410),
    (0,   9,  62, 4.7490, 1.3340),
    (0,   9,  67, 6.7520, 1.2580),
    (0,  10,  10, 3.9770, 1.3740),
    (0,  10,  13, 3.1100, 1.8780),
    (0,  10,  14, 1.9670, 2.0290),
    (0,  10,  15, 3.5930, 1.6860),
    (0,  10,  17, 3.9300, 1.6610),
    (0,  10,  20, 4.2400, 1.4560),
    (0,  10,  22, 4.9700, 1.4180),
    (0,  10,  25, 3.8200, 1.7140),
    (0,  10,  26, 3.6510, 1.7270),
    (0,  10,  28, 6.6630, 1.0150),
    (0,  10,  34, 3.9600, 1.3750),
    (0,  10,  35, 4.8980, 1.3750),
    (0,  10,  37, 5.4820, 1.3950),
    (0,  10,  39, 4.3820, 1.3520),
    (0,  10,  40, 3.8410, 1.3820),
    (0,  10,  41, 7.4660, 1.3250),
    (0,  10,  45, 3.5240, 1.4020),
    (0,  10,  63, 6.1370, 1.3690),
    (0,  10,  64, 5.9520, 1.3760),
    (0,  11,  20, 6.3390, 1.3480),
    (0,  11,  22, 5.2960, 1.3890),
    (0,  11,  25, 6.0190, 1.5830),
    (0,  11,  26, 6.2040, 1.5750),
    (0,  11,  37, 6.5110, 1.3420),
    (0,  11,  40, 4.1870, 1.4400),
    (0,  12,  15, 2.9780, 2.0310),
    (0,  12,  18, 2.8080, 2.0510),
    (0,  12,  19, 2.8380, 2.0500),
    (0,  12,  20, 2.8590, 1.7510),
    (0,  12,  22, 3.0560, 1.7500),
    (0,  12,  25, 3.0630, 2.0230),
    (0,  12,  26, 2.4480, 2.1000),
    (0,  12,  37, 3.3780, 1.7210),
    (0,  12,  40, 3.7370, 1.7310),
    (0,  12,  57, 3.7140, 1.6940),
    (0,  12,  63, 3.4130, 1.7180),
    (0,  12,  64, 3.6490, 1.6990),
    (0,  13,  20, 2.7670, 1.9200),
    (0,  13,  22, 2.9280, 1.9020),
    (0,  13,  37, 3.0310, 1.8910),
    (0,  13,  64, 3.0310, 1.8910),
    (0,  14,  20, 0.8840, 2.3320),
    (0,  14,  37, 1.7810, 2.0750),
    (0,  15,  15, 2.5310, 2.0500),
    (0,  15,  18, 2.2140, 2.0940),
    (0,  15,  19, 2.0220, 2.1460),
    (0,  15,  20, 2.7570, 1.8220),
    (0,  15,  22, 3.8020, 1.7270),
    (0,  15,  25, 2.3190, 2.1120),
    (0,  15,  26, 2.3590, 2.1060),
    (0,  15,  30, 3.7500, 1.7310),
    (0,  15,  37, 3.5650, 1.7650),
    (0,  15,  40, 3.8590, 1.6660),
    (0,  15,  43, 3.2210, 1.7170),
    (0,  15,  57, 3.9930, 1.7130),
    (0,  15,  63, 3.7240, 1.7330),
    (0,  15,  64, 3.5480, 1.7470),
    (0,  15,  71, 4.0140, 1.3410),
    (0,  17,  20, 2.3970, 1.8650),
    (0,  17,  22, 2.5660, 1.8440),
    (0,  17,  37, 3.0980, 1.7870),
    (0,  17,  43, 4.9000, 1.6010),
    (0,  18,  20, 3.1720, 1.7800),
    (0,  18,  22, 2.7570, 1.8220),
    (0,  18,  32, 10.7480, 1.4500),
    (0,  18,  37, 3.2810, 1.7700),
    (0,  18,  39, 3.5040, 1.6930),
    (0,  18,  43, 3.3010, 1.7100),
    (0,  18,  48, 6.1860, 1.5400),
    (0,  18,  55, 4.4320, 1.6280),
    (0,  18,  58, 2.5680, 1.7830),
    (0,  18,  62, 5.5100, 1.5700),
    (0,  18,  63, 3.5240, 1.7490),
    (0,  18,  64, 3.8560, 1.7230),
    (0,  18,  80, 4.1500, 1.7020),
    (0,  19,  20, 2.2880, 1.9000),
    (0,  19,  37, 3.0720, 1.8090),
    (0,  19,  40, 4.4700, 1.6860),
    (0,  19,  63, 3.2190, 1.7950),
    (0,  19,  75, 1.6000, 2.2260),
    (0,  20,  20, 3.6630, 1.5260),
    (0,  20,  22, 4.2510, 1.4840),
    (0,  20,  25, 2.7180, 1.8380),
    (0,  20,  26, 2.5880, 1.8530),
    (0,  20,  30, 3.9770, 1.5070),
    (0,  20,  34, 4.1710, 1.4600),
    (0,  20,  37, 3.7400, 1.5160),
    (0,  20,  40, 4.7840, 1.4270),
    (0,  20,  41, 4.2860, 1.4820),
    (0,  20,  43, 3.7370, 1.4870),
    (0,  20,  45, 3.8440, 1.4800),
    (0,  22,  22, 3.9690, 1.4990),
    (0,  22,  30, 3.7850, 1.5130),
    (0,  22,  34, 4.1030, 1.4640),
    (0,  22,  37, 4.4810, 1.4710),
    (0,  22,  40, 4.1880, 1.4590),
    (0,  22,  41, 5.0710, 1.4410),
    (0,  22,  43, 4.0700, 1.4660),
    (0,  22,  45, 4.3110, 1.4520),
    (0,  23,  39, 7.1120, 1.0120),
    (0,  23,  62, 6.3390, 1.0260),
    (0,  23,  67, 6.6100, 1.0190),
    (0,  23,  68, 5.8990, 1.0380),
    (0,  25,  25, 1.5140, 2.2530),
    (0,  25,  32, 8.2960, 1.5100),
    (0,  25,  37, 3.5860, 1.7550),
    (0,  25,  39, 4.3700, 1.6760),
    (0,  25,  40, 4.6290, 1.6600),
    (0,  25,  43, 3.2370, 1.7620),
    (0,  25,  57, 4.3560, 1.6990),
    (0,  25,  63, 3.7110, 1.7450),
    (0,  25,  71, 3.0010, 1.4110),
    (0,  25,  72, 3.7440, 1.9500),
    (0,  26,  26, 1.4140, 2.2790),
    (0,  26,  34, 3.3950, 1.7480),
    (0,  26,  37, 3.2070, 1.7880),
    (0,  26,  40, 4.8700, 1.6460),
    (0,  26,  71, 2.9590, 1.4150),
    (0,  28,  40, 6.5760, 1.0180),
    (0,  28,  43, 6.2650, 1.0280),
    (0,  28,  48, 6.4130, 1.0240),
    (0,  30,  30, 9.5790, 1.3430),
    (0,  30,  40, 8.4470, 1.2980),
    (0,  31,  70, 7.8800, 0.9690),
    (0,  32,  41, 9.7560, 1.2610),
    (0,  32,  45, 9.4200, 1.2330),
    (0,  32,  67, 7.9260, 1.2690),
    (0,  32,  68, 4.3980, 1.3480),
    (0,  32,  69, 6.0980, 1.2610),
    (0,  32,  73, 8.4270, 1.5100),
    (0,  32,  77, 10.6480, 1.4500),
    (0,  32,  82, 8.5940, 1.2520),
    (0,  34,  36, 6.1630, 1.0280),
    (0,  34,  37, 4.3470, 1.4500),
    (0,  34,  43, 4.4010, 1.3510),
    (0,  35,  37, 9.7670, 1.2620),
    (0,  35,  63, 12.7600, 1.2070),
    (0,  36,  54, 6.5290, 1.0220),
    (0,  36,  55, 6.7440, 1.0140),
    (0,  36,  56, 6.4900, 1.0170),
    (0,  36,  58, 6.6100, 1.0190),
    (0,  36,  81, 6.9800, 1.0160),
    (0,  37,  37, 5.5730, 1.3740),
    (0,  37,  38, 5.7370, 1.3330),
    (0,  37,  39, 5.9780, 1.3750),
    (0,  37,  40, 6.1680, 1.3980),
    (0,  37,  41, 4.5370, 1.4680),
    (0,  37,  43, 4.7640, 1.4280),
    (0,  37,  45, 4.7050, 1.4310),
    (0,  37,  46, 6.1910, 1.3670),
    (0,  37,  55, 6.6150, 1.3520),
    (0,  37,  56, 5.0550, 1.4140),
    (0,  37,  58, 7.4320, 1.3260),
    (0,  37,  61, 5.7240, 1.3850),
    (0,  37,  62, 7.1370, 1.3350),
    (0,  37,  63, 6.0950, 1.3720),
    (0,  37,  64, 6.1610, 1.3790),
    (0,  37,  69, 5.3960, 1.3520),
    (0,  37,  78, 6.7190, 1.3750),
    (0,  37,  81, 3.9870, 1.4710),
    (0,  38,  38, 5.0020, 1.2460),
    (0,  38,  63, 7.2990, 1.3300),
    (0,  38,  64, 6.9780, 1.3400),
    (0,  38,  69, 5.0360, 1.3210),
    (0,  38,  78, 6.2180, 1.3660),
    (0,  39,  40, 4.1010, 1.3670),
    (0,  39,  45, 3.5240, 1.4020),
    (0,  39,  63, 6.3010, 1.3640),
    (0,  39,  64, 6.3570, 1.3610),
    (0,  39,  65, 5.5130, 1.3390),
    (0,  39,  78, 6.1370, 1.3690),
    (0,  40,  40, 4.2480, 1.3590),
    (0,  40,  45, 4.3050, 1.3560),
    (0,  40,  46, 4.7270, 1.3350),
    (0,  40,  54, 6.8170, 1.2560),
    (0,  40,  63, 6.7330, 1.3480),
    (0,  40,  64, 6.6440, 1.3510),
    (0,  40,  78, 5.9000, 1.3780),
    (0,  41,  41, 5.0290, 1.4430),
    (0,  41,  55, 5.5770, 1.3910),
    (0,  41,  62, 7.1370, 1.3350),
    (0,  41,  72, 4.5190, 1.6780),
    (0,  41,  80, 5.2220, 1.4340),
    (0,  42,  61, 16.2230, 1.0870),
    (0,  43,  43, 4.2110, 1.3610),
    (0,  43,  45, 3.7100, 1.3900),
    (0,  43,  64, 5.3890, 1.3990),
    (0,  44,  63, 3.5890, 1.7170),
    (0,  44,  65, 3.3740, 1.6840),
    (0,  44,  78, 3.7110, 1.7340),
    (0,  44,  80, 3.9100, 1.7190),
    (0,  45,  63, 5.1190, 1.4110),
    (0,  45,  64, 5.0760, 1.4130),
    (0,  45,  78, 5.7240, 1.3850),
    (0,  47,  53, 12.1920, 1.1400),
    (0,  49,  50, 6.8120, 0.9910),
    (0,  51,  52, 7.1000, 0.9870),
    (0,  55,  57, 7.2270, 1.3190),
    (0,  55,  62, 3.9770, 1.3740),
    (0,  55,  64, 5.5290, 1.3930),
    (0,  55,  80, 7.5000, 1.3240),
    (0,  56,  57, 4.1370, 1.3830),
    (0,  56,  63, 5.9000, 1.3780),
    (0,  56,  80, 6.4700, 1.3570),
    (0,  58,  63, 6.7940, 1.3460),
    (0,  58,  64, 6.1640, 1.3680),
    (0,  59,  63, 5.7870, 1.3600),
    (0,  59,  65, 4.7560, 1.3880),
    (0,  59,  78, 6.1270, 1.3640),
    (0,  59,  80, 7.0640, 1.3320),
    (0,  59,  82, 3.8550, 1.4310),
    (0,  60,  61, 15.7490, 1.1700),
    (0,  62,  63, 6.9470, 1.3410),
    (0,  62,  64, 6.2730, 1.3640),
    (0,  63,  64, 7.1180, 1.3770),
    (0,  63,  66, 8.3260, 1.3130),
    (0,  63,  72, 4.5030, 1.6790),
    (0,  63,  78, 7.4340, 1.3520),
    (0,  63,  81, 7.7780, 1.3160),
    (0,  64,  64, 4.3130, 1.4180),
    (0,  64,  65, 8.2580, 1.3350),
    (0,  64,  66, 4.4560, 1.3690),
    (0,  64,  78, 5.4920, 1.4220),
    (0,  64,  81, 5.8240, 1.3810),
    (0,  64,  82, 6.7940, 1.3460),
    (0,  65,  66, 7.2430, 1.3230),
    (0,  65,  78, 8.4470, 1.2980),
    (0,  65,  81, 5.2230, 1.3130),
    (0,  65,  82, 5.6220, 1.2970),
    (0,  66,  66, 3.8740, 1.3680),
    (0,  66,  78, 6.3850, 1.3600),
    (0,  66,  81, 3.9600, 1.3750),
    (0,  67,  67, 6.0850, 1.2800),
    (0,  71,  75, 2.8520, 1.4230),
    (0,  72,  73, 2.6280, 2.0350),
    (0,  76,  76, 4.2860, 1.3570),
    (0,  76,  78, 6.8240, 1.3450),
    (0,  78,  78, 5.5730, 1.3740),
    (0,  78,  79, 8.8900, 1.2870),
    (0,  78,  81, 5.0460, 1.3810),
    (0,  79,  79, 6.4080, 1.2690),
    (0,  79,  81, 4.3050, 1.3560),
    (0,  80,  81, 8.2370, 1.3350),
    (1,   2,   2, 5.3100, 1.4300),
    (1,   2,   3, 4.5650, 1.4680),
    (1,   2,   4, 5.6570, 1.4150),
    (1,   2,   9, 6.3850, 1.3600),
    (1,   2,  37, 5.0070, 1.4490),
    (1,   2,  39, 6.1640, 1.3680),
    (1,   2,  63, 6.0300, 1.4000),
    (1,   2,  64, 5.7540, 1.4110),
    (1,   2,  67, 4.6850, 1.4320),
    (1,   2,  81, 6.3570, 1.3610),
    (1,   3,   3, 4.4180, 1.4890),
    (1,   3,   4, 5.1350, 1.4380),
    (1,   3,   9, 6.2730, 1.3640),
    (1,   3,  30, 4.4810, 1.4710),
    (1,   3,  37, 4.4880, 1.4570),
    (1,   3,  39, 5.9780, 1.3750),
    (1,   3,  54, 2.7710, 1.5630),
    (1,   3,  57, 5.4920, 1.4220),
    (1,   3,  58, 5.1630, 1.4090),
    (1,   3,  63, 5.4680, 1.4230),
    (1,   3,  64, 5.2880, 1.4310),
    (1,   3,  78, 5.7050, 1.4130),
    (1,   3,  80, 6.7190, 1.3750),
    (1,   4,   9, 7.0410, 1.3380),
    (1,   4,  37, 5.4450, 1.4240),
    (1,   4,  63, 5.6330, 1.4160),
    (1,   4,  64, 5.4920, 1.4220),
    (1,   9,   9, 3.8080, 1.3840),
    (1,   9,  37, 5.5290, 1.3930),
    (1,   9,  39, 4.6850, 1.3370),
    (1,   9,  57, 6.8240, 1.3450),
    (1,   9,  63, 6.8240, 1.3450),
    (1,   9,  64, 5.4580, 1.3960),
    (1,   9,  78, 6.6440, 1.3510),
    (1,   9,  81, 3.9090, 1.3780),
    (1,  30,  30, 5.3550, 1.4280),
    (1,  30,  67, 5.2740, 1.4040),
    (1,  37,  37, 5.1780, 1.4360),
    (1,  37,  39, 5.6500, 1.3880),
    (1,  37,  57, 5.0920, 1.4400),
    (1,  37,  58, 5.0550, 1.4140),
    (1,  37,  63, 5.1780, 1.4360),
    (1,  37,  64, 5.2650, 1.4320),
    (1,  37,  67, 4.7250, 1.4300),
    (1,  37,  81, 4.5310, 1.4400),
    (1,  39,  63, 6.1370, 1.3690),
    (1,  39,  64, 5.4820, 1.3950),
    (1,  57,  63, 5.4000, 1.4260),
    (1,  57,  64, 5.1350, 1.4380),
    (1,  63,  63, 5.7290, 1.4120),
    (1,  64,  64, 4.9260, 1.4480),
];

/// 2245 angle bending entries (Halgren 1996 Table V). Sorted by (angle_type, type_i, type_j, type_k).
pub static MMFF94_ANGLE_ENERGY: &[(u8, u8, u8, u8, f64, f64)] = &[
    (0,   1,   1,   1, 0.8510, 109.6080),
    (0,   1,   1,   2, 0.7360, 109.4450),
    (0,   1,   1,   3, 0.7770, 107.5170),
    (0,   1,   1,   4, 1.0060, 110.2650),
    (0,   1,   1,   5, 0.6360, 110.5490),
    (0,   1,   1,   6, 0.9920, 108.1330),
    (0,   1,   1,   8, 0.7770, 108.2900),
    (0,   1,   1,   9, 1.1360, 108.1940),
    (0,   1,   1,  10, 1.0500, 109.9600),
    (0,   1,   1,  11, 1.2250, 108.3130),
    (0,   1,   1,  12, 1.0560, 108.6790),
    (0,   1,   1,  13, 1.0780, 106.8200),
    (0,   1,   1,  14, 0.9800, 109.9450),
    (0,   1,   1,  15, 0.7430, 107.3970),
    (0,   1,   1,  17, 1.0890, 108.5780),
    (0,   1,   1,  18, 1.0930, 109.3150),
    (0,   1,   1,  19, 0.7550, 115.4360),
    (0,   1,   1,  20, 1.0210, 108.6590),
    (0,   1,   1,  22, 1.0010, 110.1250),
    (0,   1,   1,  25, 0.8030, 112.3560),
    (0,   1,   1,  26, 0.8330, 109.8790),
    (0,   1,   1,  34, 1.1790, 106.4930),
    (0,   1,   1,  37, 0.7560, 108.6170),
    (0,   1,   1,  39, 0.9270, 109.1700),
    (0,   1,   1,  40, 1.1300, 108.6780),
    (0,   1,   1,  41, 0.3300, 98.4220),
    (0,   1,   1,  43, 1.1350, 108.0190),
    (0,   1,   1,  45, 1.1970, 105.0280),
    (0,   1,   1,  54, 1.1730, 106.4240),
    (0,   1,   1,  55, 1.1500, 107.6040),
    (0,   1,   1,  56, 1.1990, 110.3710),
    (0,   1,   1,  57, 1.0120, 109.9000),
    (0,   1,   1,  58, 1.1790, 106.3270),
    (0,   1,   1,  61, 1.1250, 109.3110),
    (0,   1,   1,  63, 1.0060, 110.0580),
    (0,   1,   1,  64, 0.9880, 111.0640),
    (0,   1,   1,  67, 1.2160, 104.5570),
    (0,   1,   1,  68, 1.0180, 107.1950),
    (0,   1,   1,  73, 1.1600, 104.6580),
    (0,   1,   1,  78, 1.0120, 109.8500),
    (0,   1,   1,  80, 0.9470, 113.3270),
    (0,   1,   1,  81, 1.1080, 109.8370),
    (0,   1,   2,   1, 0.7520, 118.0430),
    (0,   1,   2,   2, 0.6720, 122.1410),
    (0,   1,   2,   4, 0.8280, 125.0450),
    (0,   1,   2,   5, 0.4460, 120.1080),
    (0,   1,   2,   6, 1.1600, 115.5180),
    (0,   1,   2,  10, 1.0150, 116.7070),
    (0,   1,   2,  12, 0.9830, 115.3430),
    (0,   1,   2,  13, 0.9640, 115.3950),
    (0,   1,   2,  15, 0.9390, 119.4650),
    (0,   1,   2,  17, 0.8830, 121.8680),
    (0,   1,   2,  18, 0.9610, 117.9180),
    (0,   1,   2,  20, 0.8800, 118.3100),
    (0,   1,   2,  22, 0.8730, 119.1140),
    (0,   1,   2,  30, 0.8260, 124.6050),
    (0,   1,   2,  40, 0.9820, 118.5150),
    (0,   1,   2,  45, 1.1210, 109.9210),
    (0,   1,   2,  56, 1.0060, 117.1920),
    (0,   1,   3,   1, 1.1510, 118.0160),
    (0,   1,   3,   5, 0.8080, 117.2800),
    (0,   1,   3,   6, 1.0430, 109.7160),
    (0,   1,   3,   7, 0.9380, 124.4100),
    (0,   1,   3,   9, 0.9780, 119.7880),
    (0,   1,   3,  10, 0.9840, 112.7350),
    (0,   1,   3,  12, 1.0070, 113.9720),
    (0,   1,   3,  15, 1.0240, 113.6120),
    (0,   1,   3,  16, 0.9490, 119.9860),
    (0,   1,   3,  18, 0.7320, 134.0970),
    (0,   1,   3,  20, 0.8300, 120.3120),
    (0,   1,   3,  22, 0.9280, 115.0010),
    (0,   1,   3,  35, 1.0580, 122.8080),
    (0,   1,   3,  40, 0.9790, 118.4570),
    (0,   1,   3,  41, 0.8970, 116.6810),
    (0,   1,   3,  43, 1.0460, 113.7310),
    (0,   1,   3,  45, 1.1320, 109.0190),
    (0,   1,   3,  51, 1.1600, 116.5730),
    (0,   1,   3,  53, 1.0520, 115.0650),
    (0,   1,   3,  54, 1.1350, 111.3220),
    (0,   1,   3,  62, 1.1190, 111.5230),
    (0,   1,   3,  67, 1.1420, 110.6660),
    (0,   1,   3,  74, 1.0100, 116.8510),
    (0,   1,   3,  75, 0.6460, 128.0370),
    (0,   1,   4,   4, 0.4230, 180.0000),
    (0,   1,   4,  42, 0.4630, 180.0000),
    (0,   1,   6,   1, 1.1970, 106.9260),
    (0,   1,   6,   2, 0.9670, 103.6140),
    (0,   1,   6,   3, 0.9230, 108.0550),
    (0,   1,   6,   6, 1.8840, 103.9050),
    (0,   1,   6,   8, 1.6290, 105.4220),
    (0,   1,   6,   9, 1.6280, 106.4960),
    (0,   1,   6,  10, 1.6560, 105.3170),
    (0,   1,   6,  15, 1.4800, 111.2300),
    (0,   1,   6,  17, 1.4930, 111.9510),
    (0,   1,   6,  18, 1.3700, 116.3460),
    (0,   1,   6,  19, 1.0930, 114.9430),
    (0,   1,   6,  20, 1.3160, 112.8330),
    (0,   1,   6,  21, 0.7930, 106.5030),
    (0,   1,   6,  22, 1.3910, 109.7590),
    (0,   1,   6,  25, 1.0950, 115.5810),
    (0,   1,   6,  26, 1.1700, 112.0810),
    (0,   1,   6,  37, 1.0750, 102.8460),
    (0,   1,   6,  40, 1.7190, 103.7330),
    (0,   1,   6,  41, 1.4540, 109.0460),
    (0,   1,   6,  43, 1.6420, 105.4620),
    (0,   1,   6,  45, 1.6420, 105.8750),
    (0,   1,   6,  63, 1.4490, 109.5450),
    (0,   1,   6,  64, 1.5120, 106.8480),
    (0,   1,   8,   1, 1.0900, 107.0180),
    (0,   1,   8,   6, 1.2970, 102.8290),
    (0,   1,   8,   8, 1.3470, 105.7080),
    (0,   1,   8,   9, 1.1820, 114.2400),
    (0,   1,   8,  10, 1.3070, 108.0790),
    (0,   1,   8,  15, 1.0850, 118.2830),
    (0,   1,   8,  17, 1.0960, 117.4780),
    (0,   1,   8,  19, 0.7790, 122.7590),
    (0,   1,   8,  20, 1.2210, 105.8730),
    (0,   1,   8,  22, 1.1470, 109.2000),
    (0,   1,   8,  23, 0.7630, 109.0620),
    (0,   1,   8,  25, 0.8650, 117.4820),
    (0,   1,   8,  26, 0.9260, 112.6300),
    (0,   1,   8,  40, 1.3630, 105.6090),
    (0,   1,   8,  45, 1.2660, 110.1490),
    (0,   1,   8,  46, 1.2650, 111.0920),
    (0,   1,   9,   3, 0.8780, 106.4090),
    (0,   1,   9,   9, 1.3060, 110.0050),
    (0,   1,   9,  53, 1.2160, 113.9950),
    (0,   1,   9,  67, 1.3910, 106.4130),
    (0,   1,  10,   1, 1.1170, 117.9090),
    (0,   1,  10,   2, 1.0040, 118.9160),
    (0,   1,  10,   3, 0.8210, 119.6000),
    (0,   1,  10,   6, 1.1790, 108.8650),
    (0,   1,  10,   8, 1.1370, 116.1890),
    (0,   1,  10,   9, 1.1320, 117.0050),
    (0,   1,  10,  10, 1.2470, 111.0090),
    (0,   1,  10,  17, 1.0140, 122.3880),
    (0,   1,  10,  20, 0.9600, 119.6790),
    (0,   1,  10,  25, 0.7450, 125.3900),
    (0,   1,  10,  28, 0.5520, 120.0660),
    (0,   1,  10,  37, 1.0380, 116.3320),
    (0,   1,  10,  39, 1.0600, 120.8380),
    (0,   1,  10,  40, 1.1940, 113.3140),
    (0,   1,  10,  41, 1.0310, 118.0330),
    (0,   1,  10,  45, 1.2680, 109.5990),
    (0,   1,  10,  63, 0.9490, 122.1850),
    (0,   1,  10,  64, 0.9600, 121.3150),
    (0,   1,  15,   1, 1.6540, 97.3350),
    (0,   1,  15,   2, 1.3210, 97.8530),
    (0,   1,  15,   3, 1.3250, 97.3260),
    (0,   1,  15,   4, 1.3440, 97.3700),
    (0,   1,  15,   9, 1.7250, 89.8140),
    (0,   1,  15,  15, 1.3770, 100.3160),
    (0,   1,  15,  18, 1.3090, 101.6410),
    (0,   1,  15,  19, 1.0070, 102.0690),
    (0,   1,  15,  20, 1.3660, 94.9130),
    (0,   1,  15,  22, 1.2680, 99.7680),
    (0,   1,  15,  25, 0.9670, 104.7320),
    (0,   1,  15,  30, 1.3790, 95.6130),
    (0,   1,  15,  37, 1.4390, 97.1110),
    (0,   1,  15,  40, 1.5550, 94.6430),
    (0,   1,  15,  57, 1.3010, 98.6860),
    (0,   1,  15,  63, 1.3040, 98.3300),
    (0,   1,  15,  64, 1.3060, 98.0660),
    (0,   1,  15,  71, 0.9310, 96.4940),
    (0,   1,  17,   1, 1.4150, 93.2660),
    (0,   1,  17,   2, 1.3870, 94.7320),
    (0,   1,  17,   3, 1.4300, 92.8520),
    (0,   1,  17,   6, 1.8630, 92.1320),
    (0,   1,  17,   7, 1.4080, 107.1040),
    (0,   1,  17,   8, 1.6610, 91.4980),
    (0,   1,  17,  10, 1.5470, 94.8390),
    (0,   1,  17,  20, 1.4530, 91.3680),
    (0,   1,  17,  22, 1.4230, 92.5910),
    (0,   1,  17,  37, 1.3760, 94.9110),
    (0,   1,  18,   1, 1.2300, 101.1660),
    (0,   1,  18,   2, 1.2640, 100.4200),
    (0,   1,  18,   3, 1.2420, 100.8830),
    (0,   1,  18,   6, 1.7440, 95.6710),
    (0,   1,  18,   9, 1.4380, 99.4650),
    (0,   1,  18,  20, 1.2240, 101.3150),
    (0,   1,  18,  22, 1.2070, 101.4170),
    (0,   1,  18,  32, 1.4460, 107.0660),
    (0,   1,  18,  37, 1.2340, 101.0700),
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    (2,   9,   3,  54, 1.2440, 108.0560),
    (2,  37,   3,  37, 0.9330, 115.5660),
    (2,  37,   3,  63, 0.9340, 116.1630),
    (2,  37,   3,  64, 0.9550, 114.7010),
    (2,  39,   3,  39, 1.2310, 112.5820),
    (2,  64,   2,  64, 0.8880, 120.3420),
    (2,  64,   3,  64, 0.9890, 113.2800),
    (3,   2,   2,  22, 0.1490, 66.1650),
    (3,   2,  22,   2, 0.2630, 48.8200),
    (3,   2,  22,  22, 0.1660, 60.8450),
    (3,   6,  22,  22, 0.2050, 60.7110),
    (3,   6,  22,  43, 0.1790, 68.1380),
    (3,   6,  43,  22, 0.2790, 54.8270),
    (3,   8,   8,   8, 0.2300, 60.0000),
    (3,   8,  22,  22, 0.1760, 61.5070),
    (3,  10,  22,  22, 0.1840, 60.6030),
    (3,  22,   2,  22, 0.1800, 58.9630),
    (3,  22,   6,  22, 0.2420, 58.6800),
    (3,  22,   6,  43, 0.2790, 57.0870),
    (3,  22,   8,  22, 0.2090, 57.0870),
    (3,  22,  10,  22, 0.2020, 58.8940),
    (3,  22,  22,  22, 0.1710, 60.0000),
    (3,  22,  22,  40, 0.1780, 61.1630),
    (3,  22,  22,  43, 0.1760, 61.5360),
    (3,  22,  37,  37, 0.1520, 64.7040),
    (3,  22,  40,  22, 0.2040, 57.7770),
    (3,  22,  43,  22, 0.2090, 57.0320),
    (3,  37,  22,  37, 0.2370, 51.0290),
    (4,   3,   6,  20, 1.7480, 91.2160),
    (4,   3,  10,   8, 1.5270, 93.6080),
    (4,   3,  10,  20, 1.3710, 93.3490),
    (4,   3,  15,  20, 1.6660, 79.8420),
    (4,   3,  20,   8, 1.4730, 87.2710),
    (4,   3,  20,  20, 1.5240, 88.9610),
    (4,   3,  20,  37, 1.3820, 85.6190),
    (4,   3,  22,  20, 1.2670, 90.8690),
    (4,   3,  22,  22, 1.1960, 93.2870),
    (4,   3,  22,  30, 1.3010, 89.2170),
    (4,   3,  43,  20, 1.3270, 93.5750),
    (4,   6,   3,  20, 1.4950, 93.1300),
    (4,   6,  20,  20, 1.4330, 93.4130),
    (4,   6,  20,  30, 1.6580, 87.8730),
    (4,   8,  17,  20, 1.8910, 78.3540),
    (4,   8,  20,  20, 1.4860, 91.2440),
    (4,  10,   3,  20, 1.3380, 92.7240),
    (4,  10,   8,  20, 1.8050, 84.6900),
    (4,  10,  20,  20, 1.4680, 87.4970),
    (4,  10,  20,  30, 1.5070, 86.6570),
    (4,  15,   3,  20, 1.3450, 91.0410),
    (4,  15,  20,  20, 1.3240, 90.4830),
    (4,  15,  20,  30, 1.4470, 86.7260),
    (4,  15,  25,  15, 1.2640, 93.1380),
    (4,  15,  30,  15, 1.2390, 101.3590),
    (4,  15,  30,  30, 1.1410, 100.9020),
    (4,  17,   8,  17, 1.1980, 110.0560),
    (4,  17,  20,  17, 1.3090, 94.9770),
    (4,  18,  20,  20, 1.3550, 90.1850),
    (4,  18,  43,  20, 1.4510, 92.8670),
    (4,  19,  20,  19, 0.9210, 88.4770),
    (4,  20,   3,  20, 1.4950, 94.8000),
    (4,  20,   3,  22, 1.2860, 89.4590),
    (4,  20,   3,  43, 1.3840, 90.5260),
    (4,  20,   6,  20, 1.3390, 89.1000),
    (4,  20,   8,  20, 1.1030, 90.3700),
    (4,  20,  10,  20, 1.3810, 91.6940),
    (4,  20,  15,  30, 1.9780, 73.4280),
    (4,  20,  18,  43, 1.8310, 80.2970),
    (4,  20,  19,  20, 0.8020, 89.9310),
    (4,  20,  20,  20, 1.1490, 90.2940),
    (4,  20,  20,  22, 1.3640, 86.6690),
    (4,  20,  20,  25, 1.1810, 84.8180),
    (4,  20,  20,  30, 1.3990, 85.3030),
    (4,  20,  20,  34, 1.3820, 90.1280),
    (4,  20,  20,  37, 1.3460, 86.8100),
    (4,  20,  20,  43, 1.2900, 92.8790),
    (4,  20,  22,  22, 1.1980, 92.9300),
    (4,  20,  25,  20, 1.2200, 85.0390),
    (4,  20,  26,  20, 1.2520, 83.6240),
    (4,  20,  30,  30, 1.1170, 95.5130),
    (4,  20,  34,  20, 1.4480, 89.4110),
    (4,  20,  37,  37, 1.2170, 93.4250),
    (4,  22,   3,  22, 1.4960, 83.9150),
    (4,  22,  20,  22, 1.6490, 79.3990),
    (4,  22,  22,  22, 1.2250, 91.6530),
    (4,  22,  30,  22, 1.1790, 93.0070),
    (4,  25,  15,  25, 1.0300, 87.9820),
    (4,  26,  20,  26, 0.7890, 96.8110),
    (4,  30,  15,  30, 1.7320, 79.5460),
    (4,  37,  37,  37, 1.3800, 90.1930),
    (5,   2,   2,   3, 0.1840, 59.1450),
    (6,   2,   2,   2, 0.1730, 60.5490),
    (6,   2,   3,   2, 0.1570, 62.7920),
    (7,   3,  30,  20, 1.2800, 89.9570),
    (7,   3,  30,  30, 1.2600, 93.1020),
    (7,   3,  37,  37, 1.3200, 90.7840),
    (7,   6,   3,  30, 1.5300, 93.1910),
    (7,  10,   3,  30, 1.4380, 90.5080),
    (7,  20,   3,  37, 1.2820, 89.7330),
    (7,  20,  30,  30, 1.1910, 93.9090),
    (8,   3,   3,   3, 1.2800, 89.9650),
    (8,   3,   3,  30, 1.3530, 87.7890),
    (8,  30,  30,  30, 1.2300, 93.7320),
];

/// 926 torsion entries (Halgren 1996 Table VI). Sorted by (tors_type, type_i, type_j, type_k, type_l).
/// type_i=0 or type_l=0 → wildcard (matches any atom type).
pub static MMFF94_TORSION_ENERGY: &[(u8, u8, u8, u8, u8, f64, f64, f64)] = &[
    (0,   0,   1,   1,   0,   0.0000,   0.0000,   0.3000),
    (0,   0,   1,   2,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,   2,   2,   0.0000,   0.0000,  -0.6500),
    (0,   0,   1,   3,   0,   0.0000,   0.4000,   0.3000),
    (0,   0,   1,   3,   1,   0.0000,   0.0000,   0.5500),
    (0,   0,   1,   3,   5,   0.0000,   0.2000,   0.7000),
    (0,   0,   1,   3,   7,   0.0000,   0.4000,   0.4000),
    (0,   0,   1,   4,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,   6,   0,   0.0000,   0.0000,   0.2000),
    (0,   0,   1,   8,   0,   0.0000,  -0.3000,   0.5000),
    (0,   0,   1,   9,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  10,   0,   0.0000,   0.0000,   0.3000),
    (0,   0,   1,  10,   3,   0.0000,   0.0000,   1.0000),
    (0,   0,   1,  15,   0,   0.0000,   0.0000,   0.4000),
    (0,   0,   1,  17,   0,   0.0000,   0.0000,   0.3500),
    (0,   0,   1,  18,   0,   0.0000,   0.0000,   0.1000),
    (0,   0,   1,  19,   0,   0.0000,   0.0000,   0.1500),
    (0,   0,   1,  20,   0,   0.0000,   0.0000,   0.3500),
    (0,   0,   1,  22,   0,   0.0000,   0.0000,   0.2360),
    (0,   0,   1,  25,   0,   0.0000,   0.0000,   0.3000),
    (0,   0,   1,  26,   0,   0.0000,   0.0000,   0.4500),
    (0,   0,   1,  34,   0,   0.0000,   0.0000,   0.2500),
    (0,   0,   1,  37,   0,   0.0000,   0.0000,   0.2000),
    (0,   0,   1,  39,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  40,   0,   0.0000,   0.0000,   0.2500),
    (0,   0,   1,  41,   0,   0.0000,   0.6000,   0.0000),
    (0,   0,   1,  43,   0,   0.0000,   0.0000,   0.1500),
    (0,   0,   1,  45,   0,   0.0000,   0.0000,   0.1000),
    (0,   0,   1,  46,   0,   0.0000,   0.0000,  -0.5000),
    (0,   0,   1,  54,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  55,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  56,   0,   0.0000,   0.0000,  -0.3000),
    (0,   0,   1,  57,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  58,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  62,   0,   0.0000,   0.0000,   0.2500),
    (0,   0,   1,  63,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  64,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  67,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  68,   0,   0.0000,   0.0000,   0.4000),
    (0,   0,   1,  73,   0,   0.0000,   0.0000,   0.5000),
    (0,   0,   1,  75,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  78,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  80,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   1,  81,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,   2,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,   2,   6,   0,   0.0000,   3.1000,   0.0000),
    (0,   0,   2,  10,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,   2,  15,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   2,  17,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   2,  18,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  19,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  20,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  22,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  25,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  30,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,   2,  34,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   2,  40,   0,   0.0000,   3.7000,   0.0000),
    (0,   0,   2,  41,   0,   0.0000,   1.2000,   0.0000),
    (0,   0,   2,  43,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   2,  45,   0,   0.0000,   2.2000,   0.0000),
    (0,   0,   2,  46,   0,   0.0000,   1.8000,   0.0000),
    (0,   0,   2,  55,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   2,  56,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   2,  62,   0,   0.0000,   8.0000,   0.0000),
    (0,   0,   3,   6,   0,   0.0000,   5.5000,   0.0000),
    (0,   0,   3,   9,   0,   0.0000,  16.0000,   0.0000),
    (0,   0,   3,  10,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,   3,  15,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   3,  17,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   3,  18,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   3,  20,   0,   0.0000,   0.0000,  -0.3000),
    (0,   0,   3,  22,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   3,  25,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   3,  40,   0,   0.0000,   3.9000,   0.0000),
    (0,   0,   3,  41,   0,   0.0000,   1.8000,   0.0000),
    (0,   0,   3,  43,   0,   0.0000,   4.5000,   0.0000),
    (0,   0,   3,  45,   0,   0.0000,   1.8000,   0.0000),
    (0,   0,   3,  48,   0,   0.0000,   0.0000,   0.8920),
    (0,   0,   3,  51,   0,   0.0000,  13.5000,   0.0000),
    (0,   0,   3,  54,   0,   0.0000,   8.0000,   0.0000),
    (0,   0,   3,  55,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   3,  56,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   3,  62,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   3,  67,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,   3,  74,   0,   0.0000,  19.0000,   0.0000),
    (0,   0,   3,  75,   0,   0.0000,  19.0000,   0.0000),
    (0,   0,   6,   6,   0,   0.0000,  -2.0000,   0.0000),
    (0,   0,   6,   8,   0,   0.9000,  -1.1000,  -0.5000),
    (0,   0,   6,   9,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  10,   0,   1.2000,   0.5000,  -1.0000),
    (0,   0,   6,  15,   0,   0.0000,  -4.0000,   0.0000),
    (0,   0,   6,  17,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   6,  18,   0,   0.0000,   0.0000,   0.1000),
    (0,   0,   6,  19,   0,   0.0000,   0.0000,   0.1500),
    (0,   0,   6,  20,   0,   0.0000,   0.0000,   0.4000),
    (0,   0,   6,  22,   0,   0.0000,   0.0000,   0.2170),
    (0,   0,   6,  25,   0,   0.0000,   0.0000,   0.6500),
    (0,   0,   6,  26,   0,   0.0000,   0.0000,   0.3460),
    (0,   0,   6,  30,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  37,   0,   0.0000,   3.2000,   0.0000),
    (0,   0,   6,  39,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   6,  40,   0,   0.0000,   0.0000,   0.2740),
    (0,   0,   6,  41,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  43,   0,   0.0000,   0.0000,   0.2740),
    (0,   0,   6,  45,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,   6,  54,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  55,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  57,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  58,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  63,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   6,  64,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   8,   8,   0,   0.0000,   0.0000,   0.3750),
    (0,   0,   8,   9,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   8,  10,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   8,  15,   0,   0.0000,   0.0000,   0.4240),
    (0,   0,   8,  17,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   8,  19,   0,   0.0000,   0.0000,   0.2250),
    (0,   0,   8,  20,   0,   0.0000,   0.0000,   0.3500),
    (0,   0,   8,  22,   0,   0.0000,   0.0000,   0.2970),
    (0,   0,   8,  25,   0,   0.0000,   0.0000,   0.3160),
    (0,   0,   8,  26,   0,   0.0000,   0.0000,   0.4740),
    (0,   0,   8,  34,   0,   0.0000,   0.0000,   0.2500),
    (0,   0,   8,  39,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   8,  40,   0,   0.0000,   0.0000,   0.3750),
    (0,   0,   8,  43,   0,   0.0000,   0.0000,   0.3750),
    (0,   0,   8,  45,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   8,  46,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   8,  55,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   8,  56,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   9,   9,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,   9,  10,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,   9,  15,   0,   0.0000,   1.4230,   0.0000),
    (0,   0,   9,  18,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   9,  19,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   9,  20,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   9,  25,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   9,  34,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,   9,  40,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   9,  41,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   9,  45,   0,   0.0000,   1.8000,   0.0000),
    (0,   0,   9,  54,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,   9,  55,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   9,  56,   0,   0.0000,   4.8000,   0.0000),
    (0,   0,   9,  62,   0,   0.0000,   3.6000,   0.0000),
    (0,   0,   9,  67,   0,   0.0000,  12.0000,   0.0000),
    (0,   0,  10,  10,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  15,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  17,   0,   0.0000,   4.7430,   0.0000),
    (0,   0,  10,  20,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  22,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  25,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  26,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  34,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  37,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,  10,  39,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  40,   0,   0.0000,   0.0000,   0.0000),
    (0,   0,  10,  41,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,  10,  45,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,  10,  63,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,  10,  64,   0,   0.0000,   6.0000,   0.0000),
    (0,   0,  15,  15,   0,  -1.4000,  -8.3000,   1.0000),
    (0,   0,  15,  18,   0,   0.0000,   0.0000,   0.1600),
    (0,   0,  15,  19,   0,   0.0000,   0.0000,   0.2550),
    (0,   0,  15,  20,   0,   0.0000,   0.0000,   0.3360),
    (0,   0,  15,  22,   0,   0.0000,   0.0000,   0.3360),
    (0,   0,  15,  25,   0,   0.0000,   0.0000,   0.3580),
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    (5,   0,   3,  10,   0,   0.0000,   6.0000,   0.0000),
    (5,   0,   3,  15,   0,   0.0000,   1.4230,   0.0000),
    (5,   0,   3,  17,   0,   0.0000,   1.4230,   0.0000),
    (5,   0,   3,  20,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,   3,  22,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,   3,  40,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   3,  43,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   3,  54,   0,   0.0000,  12.0000,   0.0000),
    (5,   0,   3,  62,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   6,   6,   0,   0.0000,  -2.0000,   0.0000),
    (5,   0,   6,   8,   0,   0.0000,   0.0000,   0.2740),
    (5,   0,   6,   9,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   6,  17,   0,   0.0000,   1.4230,   0.0000),
    (5,   0,   6,  18,   0,   0.0000,   0.0000,   0.1030),
    (5,   0,   6,  19,   0,   0.0000,   0.0000,   0.1650),
    (5,   0,   6,  20,   0,   0.0000,   0.0000,   0.2170),
    (5,   0,   6,  25,   0,   0.0000,   0.0000,   0.2310),
    (5,   0,   6,  37,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   8,   8,   0,   0.0000,   0.0000,   0.3750),
    (5,   0,   8,   9,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,   8,  17,   0,   0.0000,   1.4230,   0.0000),
    (5,   0,   8,  20,   0,   0.0000,   0.0000,   0.2970),
    (5,   0,   8,  25,   0,   0.0000,   0.0000,   0.3160),
    (5,   0,   8,  26,   0,   0.0000,   0.0000,   0.4740),
    (5,   0,   9,   9,   0,   0.0000,  12.0000,   0.0000),
    (5,   0,   9,  10,   0,   0.0000,   6.0000,   0.0000),
    (5,   0,   9,  34,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  10,  10,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  10,  20,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  10,  26,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  10,  40,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  15,  15,   0,   0.0000,  -8.0000,   0.0000),
    (5,   0,  15,  19,   0,   0.0000,   0.0000,   0.2550),
    (5,   0,  15,  37,   0,   0.0000,   1.4230,   0.0000),
    (5,   0,  17,  20,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  18,  20,   0,   0.0000,   0.0000,   0.1120),
    (5,   0,  18,  43,   0,   0.0000,   0.0000,   0.1410),
    (5,   0,  20,  20,   0,   0.0000,   0.0000,   0.2360),
    (5,   0,  20,  26,   0,   0.0000,   0.0000,   0.3760),
    (5,   0,  22,  22,   0,   0.0000,   0.0000,   0.2360),
    (5,   0,  22,  43,   0,   0.0000,   0.0000,   0.2970),
    (5,   0,  25,  37,   0,   0.0000,   0.0000,   0.0000),
    (5,   0,  25,  40,   0,   0.0000,   0.0000,   0.3160),
    (5,   0,  26,  26,   0,   0.0000,   0.0000,   0.6000),
    (5,   0,  26,  34,   0,   0.0000,   0.0000,   0.3160),
    (5,   0,  37,  37,   0,   0.0000,   6.0000,   0.0000),
    (5,   0,  37,  40,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,  37,  43,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,  39,  63,   0,   0.0000,   3.6000,   0.0000),
    (5,   0,  55,  57,   0,   0.0000,   4.8000,   0.0000),
    (5,   0,  64,  81,   0,   0.0000,   6.0000,   0.0000),
    (5,   0,  67,  67,   0,   0.0000,  12.0000,   0.0000),
    (5,   1,   1,   1,   1,   0.1440,  -0.5470,   1.1260),
    (5,   1,   1,   1,   6,   0.0000,   0.0000,   0.0540),
    (5,   1,   1,   1,   8,   0.0000,  -0.1580,   0.3230),
    (5,   1,   1,   6,   1,   0.0000,   0.2430,  -0.5960),
    (5,   1,   1,   8,   1,   0.1150,  -0.3900,   0.6580),
    (5,   6,   1,   1,   6,   0.3130,  -1.0350,   1.6310),
    (5,   6,   1,   6,   1,   0.0000,   0.0000,   0.0400),
];

/// 95 vdW entries (Halgren 1996 Table VII). One entry per MMFF94 numeric atom type.
pub static MMFF94_VDW_ENERGY: &[(u8, f64, f64, f64, f64, u8)] = &[
    (  1, 1.0500, 2.4900, 3.8900, 1.2820, 0),
    (  2, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    (  3, 1.1000, 2.4900, 3.8900, 1.2820, 0),
    (  4, 1.3000, 2.4900, 3.8900, 1.2820, 0),
    (  5, 0.2500, 0.8000, 4.2000, 1.2090, 0),
    (  6, 0.7000, 3.1500, 3.8900, 1.2820, 2),
    (  7, 0.6500, 3.1500, 3.8900, 1.2820, 2),
    (  8, 1.1500, 2.8200, 3.8900, 1.2820, 2),
    (  9, 0.9000, 2.8200, 3.8900, 1.2820, 2),
    ( 10, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 11, 0.3500, 3.4800, 3.8900, 1.2820, 2),
    ( 12, 2.3000, 5.1000, 3.3200, 1.3450, 2),
    ( 13, 3.4000, 6.0000, 3.1900, 1.3590, 2),
    ( 14, 5.5000, 6.9500, 3.0800, 1.4040, 2),
    ( 15, 3.0000, 4.8000, 3.3200, 1.3450, 2),
    ( 16, 3.9000, 4.8000, 3.3200, 1.3450, 2),
    ( 17, 2.7000, 4.8000, 3.3200, 1.3450, 0),
    ( 18, 2.1000, 4.8000, 3.3200, 1.3450, 0),
    ( 19, 4.5000, 4.2000, 3.3200, 1.3450, 0),
    ( 20, 1.0500, 2.4900, 3.8900, 1.2820, 0),
    ( 21, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 22, 1.1000, 2.4900, 3.8900, 1.2820, 0),
    ( 23, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 24, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 25, 1.6000, 4.5000, 3.3200, 1.3450, 0),
    ( 26, 3.6000, 4.5000, 3.3200, 1.3450, 2),
    ( 27, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 28, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 29, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 30, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    ( 31, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 32, 0.7500, 3.1500, 3.8900, 1.2820, 2),
    ( 33, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 34, 1.0000, 2.8200, 3.8900, 1.2820, 0),
    ( 35, 1.5000, 3.1500, 3.8900, 1.2820, 2),
    ( 36, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 37, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    ( 38, 0.8500, 2.8200, 3.8900, 1.2820, 2),
    ( 39, 1.1000, 2.8200, 3.8900, 1.2820, 0),
    ( 40, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 41, 1.1000, 2.4900, 3.8900, 1.2820, 0),
    ( 42, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 43, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 44, 3.0000, 4.8000, 3.3200, 1.3450, 2),
    ( 45, 1.1500, 2.8200, 3.8900, 1.2820, 0),
    ( 46, 1.3000, 2.8200, 3.8900, 1.2820, 0),
    ( 47, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 48, 1.2000, 2.8200, 3.8900, 1.2820, 2),
    ( 49, 1.0000, 3.1500, 3.8900, 1.2820, 0),
    ( 50, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 51, 0.4000, 3.1500, 3.8900, 1.2820, 0),
    ( 52, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 53, 1.0000, 2.8200, 3.8900, 1.2820, 0),
    ( 54, 1.3000, 2.8200, 3.8900, 1.2820, 0),
    ( 55, 0.8000, 2.8200, 3.8900, 1.2820, 0),
    ( 56, 0.8000, 2.8200, 3.8900, 1.2820, 0),
    ( 57, 1.0000, 2.4900, 3.8900, 1.2820, 0),
    ( 58, 0.8000, 2.8200, 3.8900, 1.2820, 0),
    ( 59, 0.6500, 3.1500, 3.8900, 1.2820, 2),
    ( 60, 1.8000, 2.4900, 3.8900, 1.2820, 2),
    ( 61, 0.8000, 2.8200, 3.8900, 1.2820, 2),
    ( 62, 1.3000, 2.8200, 3.8900, 1.2820, 2),
    ( 63, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    ( 64, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    ( 65, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 66, 0.7500, 2.8200, 3.8900, 1.2820, 2),
    ( 67, 0.9500, 2.8200, 3.8900, 1.2820, 2),
    ( 68, 0.9000, 2.8200, 3.8900, 1.2820, 2),
    ( 69, 0.9500, 2.8200, 3.8900, 1.2820, 2),
    ( 70, 0.8700, 3.1500, 3.8900, 1.2820, 2),
    ( 71, 0.1500, 0.8000, 4.2000, 1.2090, 1),
    ( 72, 4.0000, 4.8000, 3.3200, 1.3450, 2),
    ( 73, 3.0000, 4.8000, 3.3200, 1.3450, 0),
    ( 74, 3.0000, 4.8000, 3.3200, 1.3450, 0),
    ( 75, 4.0000, 4.5000, 3.3200, 1.3450, 2),
    ( 76, 1.2000, 2.8200, 3.8900, 1.2820, 2),
    ( 77, 1.5000, 5.1000, 3.3200, 1.3450, 2),
    ( 78, 1.3500, 2.4900, 3.8900, 1.2820, 0),
    ( 79, 1.0000, 2.8200, 3.8900, 1.2820, 2),
    ( 80, 1.0000, 2.4900, 3.8900, 1.2820, 0),
    ( 81, 0.8000, 2.8200, 3.8900, 1.2820, 0),
    ( 82, 0.9500, 2.8200, 3.8900, 1.2820, 2),
    ( 87, 0.4500, 6.0000, 4.0000, 1.4000, 0),
    ( 88, 0.5500, 6.0000, 4.0000, 1.4000, 0),
    ( 89, 1.4000, 3.4800, 3.8900, 1.2820, 2),
    ( 90, 4.5000, 5.1000, 3.3200, 1.3450, 2),
    ( 91, 6.0000, 6.0000, 3.1900, 1.3590, 2),
    ( 92, 0.1500, 2.0000, 4.0000, 1.3000, 0),
    ( 93, 0.4000, 3.5000, 4.0000, 1.3000, 0),
    ( 94, 1.0000, 5.0000, 4.0000, 1.3000, 0),
    ( 95, 0.4300, 6.0000, 4.0000, 1.4000, 0),
    ( 96, 0.9000, 5.0000, 4.0000, 1.4000, 0),
    ( 97, 0.3500, 6.0000, 4.0000, 1.4000, 0),
    ( 98, 0.4000, 6.0000, 4.0000, 1.4000, 0),
    ( 99, 0.3500, 3.5000, 4.0000, 1.3000, 0),
];

/// Look up bond stretching parameters by MMFF94 numeric atom types.
///
/// `bond_type`: 0 for most single bonds; 1 for bonds adjacent to π systems.
/// Pair is normalized (min/max) so argument order does not matter.
pub fn mmff94_bond_energy(bond_type: u8, type_i: u8, type_j: u8) -> Option<BondEnergyParams> {
    let (ti, tj) = if type_i <= type_j { (type_i, type_j) } else { (type_j, type_i) };
    MMFF94_BOND_ENERGY
        .binary_search_by_key(&(bond_type, ti, tj), |&(bt, a, b, _, _)| (bt, a, b))
        .ok()
        .map(|idx| {
            let (_, _, _, kb, r0) = MMFF94_BOND_ENERGY[idx];
            BondEnergyParams { kb, r0 }
        })
}

/// Look up angle bending parameters by MMFF94 numeric atom types.
///
/// `type_j` is the central atom. Both orderings (ti,tj,tk) and (tk,tj,ti) are tried.
pub fn mmff94_angle_energy(
    angle_type: u8,
    type_i: u8,
    type_j: u8,
    type_k: u8,
) -> Option<AngleEnergyParams> {
    let search = |ti: u8, tk: u8| {
        MMFF94_ANGLE_ENERGY
            .binary_search_by_key(&(angle_type, ti, type_j, tk), |&(at, a, b, c, _, _)| (at, a, b, c))
            .ok()
            .map(|idx| {
                let (_, _, _, _, ka, theta0) = MMFF94_ANGLE_ENERGY[idx];
                AngleEnergyParams { ka, theta0 }
            })
    };
    search(type_i, type_k).or_else(|| search(type_k, type_i))
}

/// Look up torsion parameters by MMFF94 numeric atom types.
///
/// Implements MMFF94's fallback hierarchy:
/// 1. Exact match
/// 2. Reversed (tl,tk,tj,ti)
/// 3. Wildcard first atom (0,tj,tk,tl) then wildcard last atom (ti,tj,tk,0)
/// 4. Both wildcards (0,tj,tk,0), then tors_type-generic (0,0,tj,tk,0)
pub fn mmff94_torsion_energy(
    tors_type: u8,
    type_i: u8,
    type_j: u8,
    type_k: u8,
    type_l: u8,
) -> Option<TorsionEnergyParams> {
    let search = |tt: u8, a: u8, b: u8, c: u8, d: u8| -> Option<TorsionEnergyParams> {
        MMFF94_TORSION_ENERGY
            .binary_search_by_key(&(tt, a, b, c, d), |&(t0, t1, t2, t3, t4, _, _, _)| {
                (t0, t1, t2, t3, t4)
            })
            .ok()
            .map(|idx| {
                let (_, _, _, _, _, v1, v2, v3) = MMFF94_TORSION_ENERGY[idx];
                TorsionEnergyParams { v1, v2, v3 }
            })
    };
    let (ti, tj, tk, tl) = (type_i, type_j, type_k, type_l);
    let (ri, rj, rk, rl) = (type_l, type_k, type_j, type_i);
    // 1 & 2: exact + reverse
    search(tors_type, ti, tj, tk, tl)
        .or_else(|| search(tors_type, ri, rj, rk, rl))
        // 3: wildcard ends
        .or_else(|| search(tors_type,  0, tj, tk, tl))
        .or_else(|| search(tors_type,  0, rj, rk, rl))
        .or_else(|| search(tors_type, ti, tj, tk,  0))
        .or_else(|| search(tors_type, ri, rj, rk,  0))
        // 4: both wildcards
        .or_else(|| search(tors_type, 0, tj, tk, 0))
        .or_else(|| search(tors_type, 0, rj, rk, 0))
        // 5: tors_type-generic (type 0)
        .or_else(|| if tors_type != 0 { search(0, 0, tj, tk, 0).or_else(|| search(0, 0, rj, rk, 0)) } else { None })
}

/// Look up vdW parameters by MMFF94 numeric atom type.
pub fn mmff94_vdw_energy(type_i: u8) -> Option<VdwEnergyParams> {
    MMFF94_VDW_ENERGY
        .binary_search_by_key(&type_i, |&(ti, _, _, _, _, _)| ti)
        .ok()
        .map(|idx| {
            let (_, alpha_i, n_i, a_i, g_i, da) = MMFF94_VDW_ENERGY[idx];
            VdwEnergyParams { alpha_i, n_i, a_i, g_i, da }
        })
}

/// Compute combined vdW well parameters using MMFF94 Slater-Kirkwood combining rules
/// (Halgren 1996, MMFF.I eq. 2).
///
/// Returns `(r_star_ij, eps_ij)` in Å and kcal/mol respectively.
pub fn mmff94_vdw_combined(type_i: u8, type_j: u8) -> Option<(f64, f64)> {
    let pi = mmff94_vdw_energy(type_i)?;
    let pj = mmff94_vdw_energy(type_j)?;

    // r*_ii = A_i × alpha_i^(1/4)
    let r_ii = pi.a_i * pi.alpha_i.powf(0.25);
    let r_jj = pj.a_i * pj.alpha_i.powf(0.25);

    // Arithmetic mean + London asymmetry correction (MMFF94 eq. 2)
    let r_ij_unscaled = 0.5 * (r_ii + r_jj);
    let delta = (r_ii - r_jj) / (r_ii + r_jj);
    let r_star_ij = r_ij_unscaled * (1.0 + 0.2 * (1.0 - (-12.0 * delta * delta).exp()));

    // Epsilon combining rule: Slater-Kirkwood (eq. 3)
    let eps_ij = 181.16 * pi.g_i * pj.g_i * pi.alpha_i * pj.alpha_i
        / ((pi.alpha_i / pi.n_i).sqrt() + (pj.alpha_i / pj.n_i).sqrt())
        / r_star_ij.powi(6);

    // Donor-acceptor scaling
    let (r_star_ij, eps_ij) = if pi.da == 1 && pj.da == 2 || pi.da == 2 && pj.da == 1 {
        (0.8 * r_star_ij, 0.5 * eps_ij)
    } else {
        (r_star_ij, eps_ij)
    };

    Some((r_star_ij, eps_ij))
}

#[cfg(test)]
mod tests {
    use super::*;

    #[test]
    fn table_sizes() {
        assert_eq!(MMFF94_BOND_ENERGY.len(), 493);
        assert_eq!(MMFF94_ANGLE_ENERGY.len(), 2245);
        assert_eq!(MMFF94_TORSION_ENERGY.len(), 926);
        assert_eq!(MMFF94_VDW_ENERGY.len(), 95);
    }

    #[test]
    fn bond_cc_sp3() {
        // C(sp3)-C(sp3): type 1-1, bond_type 0
        let p = mmff94_bond_energy(0, 1, 1).expect("C-C sp3 bond");
        assert!((p.r0 - 1.508).abs() < 0.001, "r0={}", p.r0);
        assert!((p.kb - 4.258).abs() < 0.001, "kb={}", p.kb);
    }

    #[test]
    fn bond_ch_sp3() {
        // C(sp3)-H: type 1-5, bond_type 0
        let p = mmff94_bond_energy(0, 1, 5).expect("C-H sp3 bond");
        assert!((p.r0 - 1.093).abs() < 0.001, "r0={}", p.r0);
        assert!((p.kb - 4.766).abs() < 0.001, "kb={}", p.kb);
    }

    #[test]
    fn bond_symmetric() {
        // Order should not matter
        assert_eq!(
            mmff94_bond_energy(0, 1, 2).map(|p| p.r0),
            mmff94_bond_energy(0, 2, 1).map(|p| p.r0),
        );
    }

    #[test]
    fn angle_ccc_sp3() {
        // C(sp3)-C(sp3)-C(sp3): types 1-1-1, angle_type 0
        let p = mmff94_angle_energy(0, 1, 1, 1).expect("C-C-C sp3 angle");
        assert!((p.theta0 - 109.608).abs() < 0.1, "theta0={}", p.theta0);
        assert!(p.ka > 0.5, "ka={}", p.ka);
    }

    #[test]
    fn angle_symmetric() {
        // (1,1,2) and (2,1,1) should give same params
        let a = mmff94_angle_energy(0, 1, 1, 2).map(|p| p.theta0);
        let b = mmff94_angle_energy(0, 2, 1, 1).map(|p| p.theta0);
        assert_eq!(a, b, "angle lookup not symmetric: {:?} vs {:?}", a, b);
    }

    #[test]
    fn torsion_cccc() {
        // C-C-C-C (butane): tors_type=0, types 1-1-1-1
        // Expected from RDKit API: v1=0.103, v2=0.681, v3=0.332
        let p = mmff94_torsion_energy(0, 1, 1, 1, 1).expect("C-C-C-C torsion");
        assert!((p.v1 - 0.103).abs() < 0.001, "v1={}", p.v1);
        assert!((p.v2 - 0.681).abs() < 0.001, "v2={}", p.v2);
        assert!((p.v3 - 0.332).abs() < 0.001, "v3={}", p.v3);
    }

    #[test]
    fn torsion_hcch() {
        // H-C-C-H: types 5-1-1-5
        let p = mmff94_torsion_energy(0, 5, 1, 1, 5);
        assert!(p.is_some(), "H-C-C-H torsion should be found");
    }

    #[test]
    fn torsion_wildcard_fallback() {
        // An unusual type combo should fall back to wildcard
        // Use types that likely only have wildcard coverage
        // Any result (even zero-barrier) is acceptable
        let _ = mmff94_torsion_energy(0, 99, 1, 1, 99);
        // Just verify it doesn't panic
    }

    #[test]
    fn vdw_carbon_sp3() {
        // Type 1 = CR (sp3 carbon)
        let p = mmff94_vdw_energy(1).expect("sp3 C vdW");
        assert!(p.alpha_i > 0.0, "alpha_i={}", p.alpha_i);
        assert!(p.n_i > 0.0, "n_i={}", p.n_i);
    }

    #[test]
    fn vdw_combined_cc() {
        let (r_star, eps) = mmff94_vdw_combined(1, 1).expect("C-C vdW combined");
        // MMFF94 C(sp3)-C(sp3): r* ≈ 3.9 Å, eps ≈ 0.04 kcal/mol
        assert!(r_star > 2.0 && r_star < 6.0, "r_star={}", r_star);
        assert!(eps > 0.0, "eps={}", eps);
    }
}/// MMFF94 Out-of-Plane parameters (117 entries, Halgren MMFF.VI)
/// Format: (type_i, type_j, type_k, type_l, koop)
/// type_i = central sp2 atom; j/k/l = three attached atoms (0=wildcard)
/// E_oop = (0.043844 × koop / 2) × χ² (χ in degrees, Halgren eq. 6)
pub static MMFF94_OOP: &[(u8, u8, u8, u8, f64)] = &[
    (0, 2, 0, 0, 0.0200),
    (0, 3, 0, 0, 0.1300),
    (0, 8, 0, 0, 0.0000),
    (0, 10, 0, 0, -0.0200),
    (0, 17, 0, 0, 0.0000),
    (0, 26, 0, 0, 0.0000),
    (0, 30, 0, 0, 0.0100),
    (0, 37, 0, 0, 0.0350),
    (0, 39, 0, 0, 0.0200),
    (0, 40, 0, 0, -0.0050),
    (0, 41, 0, 0, 0.1800),
    (0, 43, 0, 0, 0.0000),
    (0, 45, 0, 0, 0.1500),
    (0, 49, 0, 0, 0.0000),
    (0, 54, 0, 0, 0.0200),
    (0, 55, 0, 0, 0.0200),
    (0, 56, 0, 0, 0.0200),
    (0, 57, 0, 0, 0.0800),
    (0, 58, 0, 0, 0.0250),
    (0, 63, 0, 0, 0.0500),
    (0, 64, 0, 0, 0.0400),
    (0, 67, 0, 0, 0.0700),
    (0, 69, 0, 0, 0.0700),
    (0, 73, 0, 0, 0.0000),
    (0, 78, 0, 0, 0.0450),
    (0, 80, 0, 0, 0.0800),
    (0, 81, 0, 0, 0.0250),
    (0, 82, 0, 0, 0.0000),
    (1, 2, 1, 2, 0.0300),
    (1, 2, 2, 2, 0.0270),
    (1, 2, 2, 3, 0.0260),
    (1, 2, 2, 5, 0.0130),
    (1, 2, 2, 37, 0.0320),
    (1, 3, 1, 7, 0.1460),
    (1, 3, 2, 7, 0.1380),
    (1, 3, 3, 7, 0.1340),
    (1, 3, 5, 7, 0.1220),
    (1, 3, 6, 7, 0.1410),
    (1, 3, 7, 10, 0.1290),
    (1, 3, 7, 37, 0.1380),
    (1, 10, 1, 3, -0.0200),
    (1, 10, 3, 6, -0.0330),
    (1, 10, 3, 28, -0.0200),
    (1, 37, 37, 37, 0.0400),
    (1, 39, 63, 63, 0.0120),
    (1, 40, 28, 37, -0.0060),
    (1, 41, 32, 32, 0.1780),
    (1, 54, 3, 36, 0.0160),
    (1, 55, 36, 57, 0.0200),
    (1, 56, 36, 57, 0.0200),
    (2, 2, 2, 5, 0.0130),
    (2, 2, 3, 5, 0.0120),
    (2, 2, 5, 5, 0.0060),
    (2, 2, 5, 6, 0.0270),
    (2, 2, 5, 37, 0.0170),
    (2, 2, 5, 40, 0.0120),
    (2, 2, 5, 41, 0.0080),
    (2, 3, 5, 7, 0.1130),
    (2, 3, 5, 9, 0.0810),
    (2, 3, 6, 7, 0.1270),
    (2, 3, 7, 10, 0.1160),
    (2, 37, 37, 37, 0.0310),
    (2, 40, 28, 28, -0.0070),
    (2, 41, 32, 32, 0.1610),
    (3, 3, 5, 7, 0.1130),
    (3, 3, 6, 7, 0.1270),
    (3, 10, 3, 28, -0.0300),
    (3, 10, 28, 28, -0.0190),
    (3, 37, 37, 37, 0.0270),
    (3, 40, 28, 28, -0.0070),
    (3, 54, 36, 36, 0.0180),
    (5, 3, 5, 7, 0.1030),
    (5, 3, 5, 9, 0.0740),
    (5, 3, 5, 54, 0.0780),
    (5, 3, 6, 7, 0.1190),
    (5, 3, 7, 10, 0.1020),
    (5, 3, 9, 40, 0.0670),
    (5, 30, 20, 30, 0.0080),
    (5, 37, 37, 37, 0.0150),
    (5, 37, 37, 38, 0.0460),
    (5, 37, 37, 63, 0.0080),
    (5, 37, 37, 64, 0.0120),
    (5, 37, 37, 69, 0.0160),
    (5, 37, 38, 38, 0.0840),
    (5, 41, 32, 32, 0.1580),
    (5, 57, 55, 55, 0.0380),
    (5, 63, 39, 64, 0.0190),
    (5, 63, 39, 66, 0.0680),
    (5, 63, 44, 64, 0.0140),
    (5, 63, 44, 66, 0.0550),
    (5, 63, 59, 64, 0.0330),
    (5, 63, 59, 66, 0.0850),
    (5, 64, 63, 64, 0.0060),
    (5, 64, 63, 66, 0.0430),
    (5, 64, 64, 65, 0.0520),
    (5, 64, 65, 66, 0.0940),
    (5, 78, 78, 81, 0.0460),
    (5, 80, 81, 81, 0.0570),
    (6, 3, 7, 37, 0.1270),
    (6, 37, 37, 37, 0.0480),
    (7, 3, 10, 10, 0.1130),
    (7, 3, 20, 20, 0.1510),
    (9, 3, 40, 40, 0.0570),
    (15, 37, 37, 37, 0.0250),
    (23, 39, 63, 63, -0.0140),
    (23, 39, 63, 65, 0.0210),
    (23, 39, 65, 65, 0.0620),
    (28, 40, 28, 37, 0.0040),
    (32, 69, 37, 37, 0.0670),
    (36, 55, 36, 57, 0.0200),
    (36, 56, 36, 57, 0.0200),
    (36, 81, 78, 80, 0.0160),
    (37, 37, 37, 40, 0.0460),
    (37, 63, 39, 64, 0.0100),
    (37, 64, 63, 64, -0.0110),
    (50, 49, 50, 50, 0.0000),
    (56, 57, 56, 56, 0.1580),
];

/// MMFF94 Stretch-Bend parameters (282 entries, Halgren MMFF.V)
/// Format: (angle_type, type_i, type_j, type_k, kba_ijk, kba_kji)
/// E_sb = 2.51210 × (kba_ijk × Δr_ij + kba_kji × Δr_kj) × Δθ (degrees)
pub static MMFF94_STBN: &[(u8, u8, u8, u8, f64, f64)] = &[
    (0, 1, 1, 1, 0.2060, 0.2060),
    (0, 1, 1, 2, 0.1360, 0.1970),
    (0, 1, 1, 3, 0.2110, 0.0920),
    (0, 1, 1, 5, 0.2270, 0.0700),
    (0, 1, 1, 6, 0.1730, 0.4170),
    (0, 1, 1, 8, 0.1360, 0.2820),
    (0, 1, 1, 10, 0.1870, 0.3380),
    (0, 1, 1, 11, 0.2090, 0.6330),
    (0, 1, 1, 12, 0.1760, 0.3860),
    (0, 1, 1, 15, 0.1390, 0.2170),
    (0, 1, 1, 34, 0.2360, 0.4360),
    (0, 1, 1, 37, 0.1520, 0.2600),
    (0, 1, 1, 39, 0.1440, 0.5950),
    (0, 1, 1, 41, 0.1220, 0.0510),
    (0, 1, 1, 56, 0.2620, 0.4510),
    (0, 1, 1, 68, 0.1860, 0.1250),
    (0, 1, 2, 1, 0.2500, 0.2500),
    (0, 1, 2, 2, 0.2030, 0.2070),
    (0, 1, 2, 5, 0.2150, 0.1280),
    (0, 1, 3, 1, 0.3580, 0.3580),
    (0, 1, 3, 5, 0.3210, 0.1830),
    (0, 1, 3, 6, 0.3380, 0.7320),
    (0, 1, 3, 7, 0.1540, 0.8560),
    (0, 1, 3, 10, 0.2230, 0.7320),
    (0, 1, 6, 1, 0.3090, 0.3090),
    (0, 1, 6, 2, 0.1570, 0.3750),
    (0, 1, 6, 3, -0.1530, 0.2520),
    (0, 1, 6, 21, 0.2560, 0.1430),
    (0, 1, 6, 37, 0.1630, 0.3750),
    (0, 1, 8, 1, 0.3120, 0.3120),
    (0, 1, 8, 6, 0.2120, 0.3540),
    (0, 1, 8, 23, 0.3090, 0.1350),
    (0, 1, 9, 3, 0.3260, 0.5800),
    (0, 1, 10, 1, 0.0630, 0.0630),
    (0, 1, 10, 3, -0.0210, 0.3400),
    (0, 1, 10, 6, -0.0240, 0.3740),
    (0, 1, 10, 28, 0.1550, -0.0510),
    (0, 1, 15, 1, 0.1250, 0.1250),
    (0, 1, 15, 15, 0.0120, 0.2380),
    (0, 1, 15, 37, 0.0480, 0.2290),
    (0, 1, 15, 71, 0.0800, -0.0120),
    (0, 1, 18, 1, 0.0230, 0.0230),
    (0, 1, 18, 6, 0.0030, 0.2130),
    (0, 1, 18, 32, -0.0910, 0.3900),
    (0, 1, 18, 43, -0.0080, 0.6070),
    (0, 1, 20, 5, 0.2900, 0.0980),
    (0, 1, 20, 20, 0.1790, 0.0040),
    (0, 1, 22, 5, 0.0670, 0.1740),
    (0, 1, 22, 22, 0.1990, 0.0390),
    (0, 1, 34, 1, 0.2020, 0.2020),
    (0, 1, 34, 36, 0.1600, -0.0090),
    (0, 1, 37, 37, 0.4850, 0.3110),
    (0, 1, 39, 63, 0.3130, 0.5000),
    (0, 1, 40, 28, 0.2380, 0.0910),
    (0, 1, 40, 37, 0.1530, 0.5900),
    (0, 1, 41, 32, 0.5030, 0.9430),
    (0, 1, 54, 3, 0.1920, -0.0510),
    (0, 1, 54, 36, 0.2400, 0.0790),
    (0, 1, 55, 36, 0.1890, 0.0330),
    (0, 1, 55, 57, 0.1660, 0.2110),
    (0, 1, 56, 36, 0.2110, -0.0400),
    (0, 1, 56, 57, 0.0260, 0.3860),
    (0, 1, 68, 1, 0.2170, 0.2170),
    (0, 1, 68, 23, 0.2850, 0.0500),
    (0, 1, 68, 32, -0.0470, 0.5030),
    (0, 2, 1, 2, 0.2820, 0.2820),
    (0, 2, 1, 3, 0.2060, 0.0220),
    (0, 2, 1, 5, 0.2340, 0.0880),
    (0, 2, 1, 6, 0.1830, 0.3870),
    (0, 2, 1, 8, 0.2140, 0.3630),
    (0, 2, 2, 5, 0.2070, 0.1570),
    (0, 2, 2, 6, 0.1180, 0.5760),
    (0, 2, 2, 40, 0.2890, 0.3900),
    (0, 2, 2, 41, 0.1910, -0.0470),
    (0, 2, 6, 3, -0.2280, 0.0520),
    (0, 2, 6, 29, 0.2590, 0.1630),
    (0, 2, 40, 28, 0.3420, 0.1560),
    (0, 2, 41, 32, 0.5940, 0.9690),
    (0, 3, 1, 5, 0.1570, 0.1150),
    (0, 3, 1, 6, -0.0360, 0.4560),
    (0, 3, 1, 10, 0.0380, 0.1950),
    (0, 3, 6, 24, 0.2150, 0.0640),
    (0, 3, 6, 37, -0.2250, -0.3200),
    (0, 3, 9, 27, 0.4640, 0.2220),
    (0, 3, 10, 3, -0.2190, -0.2190),
    (0, 3, 10, 6, 0.4970, 0.5130),
    (0, 3, 10, 28, 0.1370, 0.0660),
    (0, 3, 20, 5, -0.0490, 0.1710),
    (0, 3, 40, 28, 0.2280, 0.1040),
    (0, 3, 54, 36, 0.0050, 0.1270),
    (0, 5, 1, 5, 0.1150, 0.1150),
    (0, 5, 1, 6, 0.0130, 0.4360),
    (0, 5, 1, 8, 0.0270, 0.3580),
    (0, 5, 1, 9, 0.0400, 0.4180),
    (0, 5, 1, 10, 0.0430, 0.2610),
    (0, 5, 1, 11, 0.0030, 0.4520),
    (0, 5, 1, 12, -0.0180, 0.3800),
    (0, 5, 1, 15, 0.0180, 0.2550),
    (0, 5, 1, 18, 0.1210, 0.2180),
    (0, 5, 1, 20, 0.0690, 0.3270),
    (0, 5, 1, 22, 0.0550, 0.2670),
    (0, 5, 1, 34, -0.0030, 0.3420),
    (0, 5, 1, 37, 0.0740, 0.2870),
    (0, 5, 1, 39, 0.0920, 0.6070),
    (0, 5, 1, 40, 0.0230, 0.3350),
    (0, 5, 1, 41, 0.0930, 0.1180),
    (0, 5, 1, 54, 0.0160, 0.3430),
    (0, 5, 1, 55, 0.0300, 0.3970),
    (0, 5, 1, 56, 0.0310, 0.3840),
    (0, 5, 1, 68, 0.0410, 0.2160),
    (0, 5, 2, 5, 0.1400, 0.1400),
    (0, 5, 2, 6, 0.2130, 0.5020),
    (0, 5, 2, 40, 0.0700, 0.4630),
    (0, 5, 2, 41, 0.1910, 0.0050),
    (0, 5, 3, 5, 0.1260, 0.1260),
    (0, 5, 3, 6, 0.1740, 0.7340),
    (0, 5, 3, 7, 0.0320, 0.8050),
    (0, 5, 3, 9, 0.0370, 0.6690),
    (0, 5, 3, 10, 0.1690, 0.6190),
    (0, 5, 3, 40, 0.0870, 0.6850),
    (0, 5, 3, 54, 0.0980, 0.2100),
    (0, 5, 20, 5, 0.1820, 0.1820),
    (0, 5, 20, 6, 0.0510, 0.3120),
    (0, 5, 20, 8, 0.0720, 0.2260),
    (0, 5, 20, 12, 0.0140, 0.5970),
    (0, 5, 20, 20, 0.1010, 0.0790),
    (0, 5, 20, 30, 0.1080, 0.1230),
    (0, 5, 22, 5, 0.2540, 0.2540),
    (0, 5, 22, 22, 0.1810, 0.1080),
    (0, 5, 26, 5, -0.1210, -0.1210),
    (0, 5, 30, 20, 0.2510, 0.0070),
    (0, 5, 30, 30, 0.2670, 0.0540),
    (0, 5, 37, 37, 0.2790, 0.2500),
    (0, 5, 37, 38, 0.2670, 0.3890),
    (0, 5, 37, 63, 0.2160, 0.4340),
    (0, 5, 37, 64, 0.1670, 0.3640),
    (0, 5, 37, 69, 0.2730, 0.3910),
    (0, 5, 41, 32, 0.2760, 0.8520),
    (0, 5, 57, 55, 0.0430, 0.4200),
    (0, 5, 63, 39, 0.0090, 0.6540),
    (0, 5, 63, 44, -0.0150, 0.4460),
    (0, 5, 63, 59, 0.0670, 0.5880),
    (0, 5, 63, 64, 0.0550, 0.3700),
    (0, 5, 63, 66, 0.1100, 0.4640),
    (0, 5, 64, 63, 0.0860, 0.3450),
    (0, 5, 64, 64, 0.0850, 0.3690),
    (0, 5, 64, 65, 0.0510, 0.4360),
    (0, 5, 64, 66, 0.1130, 0.4520),
    (0, 5, 78, 78, 0.2790, 0.2500),
    (0, 5, 78, 81, 0.0830, 0.2500),
    (0, 5, 80, 81, -0.1010, 0.6910),
    (0, 6, 1, 6, 0.3200, 0.3200),
    (0, 6, 1, 37, 0.3100, 0.1600),
    (0, 6, 3, 7, 0.4940, 0.5780),
    (0, 6, 8, 23, 0.4180, 0.0200),
    (0, 6, 18, 6, 0.0880, 0.0880),
    (0, 6, 18, 32, 0.1230, 0.3690),
    (0, 6, 37, 37, 0.8300, 0.3390),
    (0, 7, 3, 10, 0.7710, 0.3530),
    (0, 7, 3, 20, 0.8650, -0.1810),
    (0, 8, 6, 21, 0.3040, 0.0550),
    (0, 9, 3, 40, 0.6800, 0.2600),
    (0, 10, 3, 10, 1.0500, 1.0500),
    (0, 10, 6, 21, 0.4190, 0.1580),
    (0, 11, 1, 11, 0.5860, 0.5860),
    (0, 12, 1, 12, 0.5080, 0.5080),
    (0, 12, 20, 20, 0.3100, 0.0000),
    (0, 15, 15, 71, 0.1720, -0.0680),
    (0, 15, 37, 37, 0.6500, 0.2590),
    (0, 18, 6, 33, 0.3090, 0.1200),
    (0, 18, 43, 23, 0.3770, 0.0570),
    (0, 20, 8, 23, 0.1280, 0.1220),
    (0, 23, 8, 23, 0.1900, 0.1900),
    (0, 23, 39, 63, -0.1310, 0.4220),
    (0, 23, 39, 65, -0.1220, 0.2810),
    (0, 23, 43, 23, 0.0820, 0.0820),
    (0, 23, 68, 23, 0.1450, 0.1450),
    (0, 23, 68, 32, -0.1820, 0.5040),
    (0, 28, 10, 28, 0.0810, 0.0810),
    (0, 28, 40, 28, 0.0940, 0.0940),
    (0, 28, 40, 37, 0.1860, 0.4230),
    (0, 29, 6, 37, 0.1300, 0.2410),
    (0, 31, 6, 31, 0.2270, 0.2270),
    (0, 31, 70, 31, 0.2100, 0.2100),
    (0, 32, 18, 32, 0.4040, 0.4040),
    (0, 32, 18, 43, 0.3840, 0.2810),
    (0, 32, 41, 32, 0.6520, 0.6520),
    (0, 32, 69, 37, 1.0180, 0.4180),
    (0, 36, 34, 36, 0.0870, 0.0870),
    (0, 36, 54, 36, 0.1480, 0.1480),
    (0, 36, 55, 36, 0.1060, 0.1060),
    (0, 36, 55, 57, 0.0930, 0.0800),
    (0, 36, 56, 36, 0.1010, 0.1010),
    (0, 36, 56, 57, 0.1080, 0.0680),
    (0, 36, 81, 78, 0.0210, 0.3680),
    (0, 36, 81, 80, 0.0180, 0.4220),
    (0, 37, 15, 71, 0.1870, -0.0270),
    (0, 37, 37, 37, -0.4110, -0.4110),
    (0, 37, 37, 38, -0.4240, -0.4660),
    (0, 37, 37, 40, 0.4290, 0.9010),
    (0, 37, 37, 63, -0.1730, -0.2150),
    (0, 37, 37, 64, -0.2290, -0.2290),
    (0, 37, 37, 69, -0.2440, -0.5550),
    (0, 37, 38, 37, -0.3420, -0.3420),
    (0, 37, 38, 38, -0.1640, -1.1300),
    (0, 37, 63, 39, 0.1780, 0.5230),
    (0, 37, 63, 64, -0.0450, 0.4970),
    (0, 37, 64, 63, 0.0590, 0.2990),
    (0, 37, 64, 64, 0.2770, 0.3770),
    (0, 37, 69, 37, -0.1690, -0.1690),
    (0, 38, 37, 38, -0.5160, -0.5160),
    (0, 39, 63, 64, 0.4220, 0.4090),
    (0, 39, 63, 66, 0.4360, 0.5250),
    (0, 39, 65, 64, 0.5280, 0.6440),
    (0, 39, 65, 66, 0.3970, 0.2580),
    (0, 40, 3, 40, 0.4820, 0.4820),
    (0, 43, 18, 43, 0.4280, 0.4280),
    (0, 44, 63, 64, 0.5810, 0.4260),
    (0, 44, 63, 66, 0.5420, 0.3650),
    (0, 44, 65, 64, 0.8160, 0.5430),
    (0, 50, 49, 50, 0.0720, 0.0720),
    (0, 55, 57, 55, 0.1250, 0.1250),
    (0, 56, 57, 56, 0.4310, 0.4310),
    (0, 58, 57, 58, 0.7320, 0.7320),
    (0, 59, 63, 64, 0.8520, 0.3320),
    (0, 59, 63, 66, 0.7750, 0.3000),
    (0, 59, 65, 64, 1.1770, 0.5940),
    (0, 63, 39, 63, 0.4690, 0.4690),
    (0, 63, 39, 65, 0.7410, 0.5060),
    (0, 63, 44, 63, 0.5910, 0.5910),
    (0, 63, 44, 65, 0.8570, 0.9780),
    (0, 63, 59, 63, 0.4970, 0.4970),
    (0, 63, 59, 65, 0.7230, 0.8740),
    (0, 63, 64, 64, 0.2060, 0.0300),
    (0, 63, 64, 66, 0.1710, 0.0780),
    (0, 63, 66, 64, 0.2130, -0.1730),
    (0, 63, 66, 66, 0.2340, 0.0770),
    (0, 64, 64, 65, 0.0790, 0.4030),
    (0, 64, 66, 65, -0.1490, 0.3830),
    (0, 65, 39, 65, 0.7060, 0.7060),
    (0, 65, 64, 66, 0.4060, 0.0660),
    (0, 65, 66, 66, 0.1990, 0.1010),
    (0, 71, 15, 71, 0.0450, 0.0450),
    (0, 78, 78, 81, -0.3980, 0.3140),
    (0, 78, 81, 80, 0.3660, 0.4190),
    (0, 81, 80, 81, 0.7320, 0.7320),
    (1, 2, 2, 2, 0.2500, 0.2190),
    (1, 2, 2, 5, 0.2670, 0.1590),
    (1, 2, 3, 5, 0.4070, 0.1590),
    (1, 2, 3, 6, 0.4290, 0.4730),
    (1, 2, 3, 7, 0.2140, 0.7940),
    (1, 2, 3, 9, 0.2270, 0.6100),
    (1, 2, 3, 10, 0.2980, 0.6000),
    (1, 2, 37, 37, 0.3210, 0.2350),
    (1, 3, 2, 5, 0.2640, 0.1560),
    (1, 3, 3, 5, 0.2510, 0.1330),
    (1, 3, 3, 6, 0.0660, 0.6680),
    (1, 3, 3, 7, -0.0930, 0.8660),
    (1, 3, 37, 37, 0.1790, 0.2170),
    (2, 1, 2, 2, 0.2220, 0.2690),
    (2, 1, 2, 3, 0.2440, 0.2920),
    (2, 1, 2, 37, 0.2460, 0.2600),
    (2, 1, 3, 2, 0.2460, 0.4090),
    (2, 1, 3, 3, 0.3030, 0.1450),
    (2, 1, 3, 37, 0.2170, 0.2070),
    (2, 2, 2, 3, 0.1550, 0.1120),
    (2, 2, 2, 37, 0.1430, 0.1720),
    (2, 5, 2, 37, 0.1530, 0.2880),
    (2, 6, 3, 37, 0.3500, 0.1750),
    (2, 7, 3, 37, 0.7070, 0.0070),
    (4, 3, 6, 20, 0.4560, 0.3790),
    (4, 3, 20, 20, 0.6070, 0.4370),
    (4, 6, 3, 20, 1.1790, 0.7520),
    (4, 6, 20, 20, 0.8230, 0.3960),
    (4, 8, 20, 20, 0.7010, 0.3690),
    (4, 20, 3, 20, 0.5360, 0.5360),
    (4, 20, 6, 20, 0.7390, 0.7390),
    (4, 20, 8, 20, 0.6530, 0.6530),
    (4, 20, 20, 20, 0.2830, 0.2830),
    (4, 20, 20, 30, 0.3400, 0.5290),
    (4, 20, 30, 30, 0.4130, 0.7050),
    (5, 22, 22, 22, 0.0000, 0.0000),
];

/// Look up OOP bending parameter for central sp2 atom j with neighbors i, k, l.
/// Wildcard matching (0) tried as fallback.
pub fn mmff94_oop(type_j: u8, type_i: u8, type_k: u8, type_l: u8) -> Option<f64> {
    // Normalize: sort (i, k, l) except j stays central; try all orderings via wildcard
    for &(ti, tk, tl) in &[(type_i, type_k, type_l), (type_k, type_i, type_l), (type_l, type_k, type_i),
                            (type_i, type_l, type_k), (type_k, type_l, type_i), (type_l, type_i, type_k)] {
        if let Some(koop) = search_oop(type_j, ti, tk, tl) {
            return Some(koop);
        }
    }
    // Wildcard fallback
    for &(ti, tk, tl) in &[(0, 0, 0), (type_i, 0, 0), (0, type_k, 0), (0, 0, type_l)] {
        if let Some(koop) = search_oop(type_j, ti, tk, tl) {
            return Some(koop);
        }
    }
    None
}

fn search_oop(type_j: u8, type_i: u8, type_k: u8, type_l: u8) -> Option<f64> {
    MMFF94_OOP
        .binary_search_by_key(&(type_i, type_j, type_k, type_l), |&(i, j, k, l, _)| (i, j, k, l))
        .ok()
        .map(|idx| MMFF94_OOP[idx].4)
}

/// Look up Stretch-Bend parameters for angle i-j-k.
/// Returns (kba_ijk, kba_kji). Both orderings (i,j,k) and (k,j,i) tried.
pub fn mmff94_stbn(angle_type: u8, type_i: u8, type_j: u8, type_k: u8) -> Option<(f64, f64)> {
    let search = |at: u8, ti: u8, tj: u8, tk: u8| {
        MMFF94_STBN
            .binary_search_by_key(&(at, ti, tj, tk), |&(a, i, j, k, _, _)| (a, i, j, k))
            .ok()
            .map(|idx| (MMFF94_STBN[idx].4, MMFF94_STBN[idx].5))
    };
    search(angle_type, type_i, type_j, type_k)
        .or_else(|| search(angle_type, type_k, type_j, type_i).map(|(a, b)| (b, a)))
        .or_else(|| search(0, 0, type_j, 0))
}