Atoms.pm

package AaronTools::Atoms;

use strict; use warnings;


use base qw(Exporter);
use Math::Trig;

our @EXPORT = ();
our @EXPORT_OK = ('TMETAL', 'RADII', 'VDW_RADII', 'MASS', 'UNROTATABLE_BOND',
                  'ELEMENTS', 'LJC12', 'LJC6', 'CONNECTIVITY', 'RIJ', 'EIJ');
our %EXPORT_TAGS = (
                    BASIC => [ 'TMETAL', 'RADII', 'VDW_RADII', 'MASS',
                               'ELEMENTS', 'CONNECTIVITY', 'UNROTATABLE_BOND'],
                    LJ => [ 'LJC12', 'LJC6', 'RIJ', 'EIJ' ],
                   );
use constant ELEMENTS => ['Bq','H','He','Li','Be','B','C','N','O','F','Ne','Na','Mg','Al','Si','P','S','Cl','Ar','K','Ca','Sc','Ti','V','Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se','Br','Kr','Rb','Sr','Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn','Sb','Te','I','Xe','Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu','Hf','Ta','W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At','Rn','X'];

use constant TMETAL => { Sc=>1.44, Ti=>1.32, V=>1.22, Cr=>1.18, Mn=>1.17, Fe=>1.17, Co=>1.16, Ni=>1.15, Cu=>1.17, Zn=>1.25, Y=>1.62, Zr=>1.45, Nb=>1.34, Mo=>1.30, Tc=>1.27, Ru=>1.25, Rh=>1.25, Pd=>1.28, Ag=>1.34, Cd=>1.48, La=>1.69, Lu=>1.60, Hf=>1.44, Ta=>1.34, W=>1.30, Re=>1.28, Os=>1.26, Ir=>1.27, Pt=>1.30, Au=>1.34, Hg=>1.49, Tl=>1.48, Pb=>1.47,};

use constant RADII => { H=>0.32, He=>0.93, Li=>1.23, Be=>0.90, B=>0.82, C=>0.77, N=>0.75, O=>0.73, F=>0.72, Ne=>0.71, Na=>1.54, Mg=>1.36, Al=>1.18, Si=>1.11, P=>1.06, S=>1.02, Cl=>0.99, Ar=>0.98, K=>2.03, Ca=>1.74, Sc=>1.44, Ti=>1.32, V=>1.22, Cr=>1.18, Mn=>1.17, Fe=>1.17, Co=>1.16, Ni=>1.15, Cu=>1.17, Zn=>1.25, Ga=>1.26, Ge=>1.22, As=>1.20, Se=>1.16, Br=>1.14, Kr=>1.12, Rb=>2.16, Sr=>1.91, Y=>1.62, Zr=>1.45, Nb=>1.34, Mo=>1.30, Tc=>1.27, Ru=>1.25, Rh=>1.25, Pd=>1.28, Ag=>1.34, Cd=>1.48, In =>1.44, Sn=>1.41, Sb=>1.40, Te=>1.36, I=>1.33, Xe=>1.31, Cs=>2.35, Ba=>1.98, La=>1.69, Lu=>1.60, Hf=>1.44, Ta=>1.34, W=>1.30, Re=>1.28, Os=>1.26, Ir=>1.27, Pt=>1.30, Au=>1.34, Hg=>1.49, Tl=>1.48, Pb=>1.47, Bi=>1.46, X=>0,};

use constant VDW_RADII => { H => 1.20, He => 1.40, Li => 1.82, Be => 1.3725, B => 0.795, C => 1.70, N => 1.55, O => 1.52, F => 1.47, Ne => 1.54, Na => 2.27, Mg => 1.73, Al => 1.7, Si => 2.10, P => 1.80, S => 1.80, Cl => 1.75, Ar => 1.88, K => 2.75, Ca => 2.45, Sc => 1.37, Ti => 1.37, V => 1.37, Cr => 1.37, Mn => 1.37, Fe => 1.456, Co => 0.88, Ni => 0.69, Cu => 0.72, Zn => 0.74, Ga => 1.37, Ge => 1.95, As => 1.85, Se => 1.90, Br => 1.85, Kr => 2.02, Rb => 1.58, Sr => 2.151, Y => 1.801, Zr => 1.602, Nb => 1.468, Mo => 1.526, Tc => 1.360, Ru => 1.339, Rh => 1.345, Pd => 1.376, Ag => 1.27, Cd => 1.424, In => 1.663, Sn => 2.10, Sb => 2.05, Te => 2.06, I => 1.98, Xe=>2.00, Cs=>1.84, Ba=>2.243, La=>1.877, Lu=>2.17, Hf=>1.580, Ta=>1.467, W=>1.534, Re=>1.375, Os=>1.353, Ir=>1.357, Pt=>1.75, Au=>1.66, Hg=>1.55, Tl=>1.96, Pb=>2.02, Bi=>2.15, X=>0, };

use constant MASS => {X => 0., H => 1.00782503207, He => 4.00260325415, Li => 7.016004548, Be => 9.012182201, B => 11.009305406, C => 12.0, N => 14.00307400478, O => 15.99491461956, F => 18.998403224, Ne => 19.99244017542, Na => 22.98976928087, Mg => 23.985041699, Al => 26.981538627, Si => 27.97692653246, P => 30.973761629, S => 31.972070999, Cl => 34.968852682, Ar => 39.96238312251, K => 38.963706679, Ca => 39.962590983, Sc => 44.955911909, Ti => 47.947946281, V => 50.943959507, Cr => 51.940507472, Mn => 54.938045141, Fe => 55.934937475, Co => 58.933195048, Ni => 57.935342907, Cu => 62.929597474, Zn => 63.929142222, Ga => 68.925573587, Ge => 73.921177767, As => 74.921596478, Se => 79.916521271, Br => 78.918337087, Kr => 85.910610729, Rb => 84.911789737, Sr => 87.905612124, Y => 88.905848295, Zr => 89.904704416, Nb => 92.906378058, Mo => 97.905408169, Tc => 98.906254747, Ru => 101.904349312, Rh => 102.905504292, Pd => 105.903485715, Ag => 106.90509682, Cd => 113.90335854, In => 114.903878484, Sn => 119.902194676, Sb => 120.903815686, Te => 129.906224399, I => 126.904472681, Xe => 131.904153457, Cs => 132.905451932, Ba => 137.905247237, La => 138.906353267, Lu => 174.940771819, Hf => 179.946549953, Ta => 180.947995763, W => 183.950931188, Re => 186.955753109, Os => 191.96148069, Ir => 192.96292643, Pt => 194.964791134, Au => 196.966568662, Hg => 201.970643011, Tl => 204.974427541, Pb => 207.976652071, Bi => 208.980398734, };

use constant LJC12 => { CC => 2516582.400, CN => 1198066.249, CO => 820711.722, CS => 2905899.052, CH => 29108.222, NC => 1198066.249, NN => 540675.281, NO => 357365.541, NS => 1383407.742, NH => 10581.989, OC => 820711.722, ON => 357365.541, OO => 230584.301, OS => 947676.268, OH => 6035.457, SC => 2905899.052, SN => 1383407.742, SO => 947676.268, SS => 3355443.200, SH => 33611.280, HC => 29108.222, HN => 10581.989, HO => 6035.457, HS => 33611.280, HH => 81.920, X => 0,};

use constant LJC6 => {CC => 1228.800000, CN => 861.634784, CO => 754.059521, CS => 1418.896022, CH => 79.857949, NC => 861.634784, NN => 588.245000, NO => 505.677729, NS => 994.930149, NH => 48.932922, OC => 754.059521, ON => 505.677729, OO => 429.496730, OS => 870.712934, OH => 39.075098, SC => 1418.896022, SN => 994.930149, SO => 870.712934, SS => 1638.400000, SH => 92.212017, HC => 79.857949, HN => 48.932922, HO => 39.075098, HS => 92.212017, HH => 2.560000, X => 0};


use constant EIJ => {CC => 0.1500, CN => 0.1549, NC => 0.1549, CO => 0.1732, OC => 0.1732, CP => 0.1732, PC => 0.1732, CS => 0.1732,
    SC => 0.1732, CH => 0.0548, HC => 0.0548, CFe => 0.0387, FeC => 0.0387, CF => 0.1095, FC => 0.1095, CCl => 0.2035,
    ClC => 0.2035, CBr => 0.2416, BrC => 0.2416, CI => 0.2877, IC => 0.2877, CMg => 0.3623, MgC => 0.3623, CZn => 0.2872,
    ZnC => 0.2872, CCa => 0.2872, CaC => 0.2872, NC => 0.1549, CN => 0.1549, NN => 0.1600, NO => 0.1789, ON => 0.1789,
    NP => 0.1789, PN => 0.1789, NS => 0.1789, SN => 0.1789, NH => 0.0566, HN => 0.0566, NFe => 0.0400, FeN => 0.0400,
    NF => 0.1131, FN => 0.1131, NCl => 0.2101, ClN => 0.2101, NBr => 0.2495, BrN => 0.2495, NI => 0.2972, IN => 0.2972,
    NMg => 0.3742, MgN => 0.3742, NZn => 0.2966, ZnN => 0.2966, NCa => 0.2966, CaN => 0.2966, OC => 0.1732, CO => 0.1732,
    ON => 0.1789, NO => 0.1789, OO => 0.2000, OP => 0.2000, PO => 0.2000, OS => 0.2000, SO => 0.2000, OH => 0.0632,
    HO => 0.0632, OFe => 0.0447, FeO => 0.0447, OF => 0.1265, FO => 0.1265, OCl => 0.2349, ClO => 0.2349, OBr => 0.2789,
    BrO => 0.2789, OI => 0.3323, IO => 0.3323, OMg => 0.4183, MgO => 0.4183, OZn => 0.3317, ZnO => 0.3317, OCa => 0.3317,
    CaO => 0.3317, PC => 0.1732, CP => 0.1732, PN => 0.1789, NP => 0.1789, PO => 0.2000, OP => 0.2000, PP => 0.2000,
    PS => 0.2000, SP => 0.2000, PH => 0.0632, HP => 0.0632, PFe => 0.0447, FeP => 0.0447, PF => 0.1265, FP => 0.1265,
    PCl => 0.2349, ClP => 0.2349, PBr => 0.2789, BrP => 0.2789, PI => 0.3323, IP => 0.3323, PMg => 0.4183, MgP => 0.4183,
    PZn => 0.3317, ZnP => 0.3317, PCa => 0.3317, CaP => 0.3317, SC => 0.1732, CS => 0.1732, SN => 0.1789, NS => 0.1789,
    SO => 0.2000, OS => 0.2000, SP => 0.2000, PS => 0.2000, SS => 0.2000, SH => 0.0632, HS => 0.0632, SFe => 0.0447,
    FeS => 0.0447, SF => 0.1265, FS => 0.1265, SCl => 0.2349, ClS => 0.2349, SBr => 0.2789, BrS => 0.2789, SI => 0.3323,
    IS => 0.3323, SMg => 0.4183, MgS => 0.4183, SZn => 0.3317, ZnS => 0.3317, SCa => 0.3317, CaS => 0.3317, HC => 0.0548,
    CH => 0.0548, HN => 0.0566, NH => 0.0566, HO => 0.0632, OH => 0.0632, HP => 0.0632, PH => 0.0632, HS => 0.0632,
    SH => 0.0632, HH => 0.0200, HFe => 0.0141, FeH => 0.0141, HF => 0.0400, FH => 0.0400, HCl => 0.0743, ClH => 0.0743,
    HBr => 0.0882, BrH => 0.0882, HI => 0.1051, IH => 0.1051, HMg => 0.1323, MgH => 0.1323, HZn => 0.1049, ZnH => 0.1049,
    HCa => 0.1049, CaH => 0.1049, FeC => 0.0387, CFe => 0.0387, FeN => 0.0400, NFe => 0.0400, FeO => 0.0447, OFe => 0.0447,
    FeP => 0.0447, PFe => 0.0447, FeS => 0.0447, SFe => 0.0447, FeH => 0.0141, HFe => 0.0141, FeFe => 0.0100, FeF => 0.0283,
    FFe => 0.0283, FeCl => 0.0525, ClFe => 0.0525, FeBr => 0.0624, BrFe => 0.0624, FeI => 0.0743, IFe => 0.0743, FeMg => 0.0935,
    MgFe => 0.0935, FeZn => 0.0742, ZnFe => 0.0742, FeCa => 0.0742, CaFe => 0.0742, FC => 0.1095, CF => 0.1095, FN => 0.1131,
    NF => 0.1131, FO => 0.1265, OF => 0.1265, FP => 0.1265, PF => 0.1265, FS => 0.1265, SF => 0.1265, FH => 0.0400,
    HF => 0.0400, FFe => 0.0283, FeF => 0.0283, FF => 0.0800, FCl => 0.1486, ClF => 0.1486, FBr => 0.1764, BrF => 0.1764,
    FI => 0.2101, IF => 0.2101, FMg => 0.2646, MgF => 0.2646, FZn => 0.2098, ZnF => 0.2098, FCa => 0.2098, CaF => 0.2098,
    ClC => 0.2035, CCl => 0.2035, ClN => 0.2101, NCl => 0.2101, ClO => 0.2349, OCl => 0.2349, ClP => 0.2349, PCl => 0.2349,
    ClS => 0.2349, SCl => 0.2349, ClH => 0.0743, HCl => 0.0743, ClFe => 0.0525, FeCl => 0.0525, ClF => 0.1486, FCl => 0.1486,
    ClCl => 0.2760, ClBr => 0.3277, BrCl => 0.3277, ClI => 0.3903, ICl => 0.3903, ClMg => 0.4914, MgCl => 0.4914, ClZn => 0.3896,
    ZnCl => 0.3896, ClCa => 0.3896, CaCl => 0.3896, BrC => 0.2416, CBr => 0.2416, BrN => 0.2495, NBr => 0.2495, BrO => 0.2789,
    OBr => 0.2789, BrP => 0.2789, PBr => 0.2789, BrS => 0.2789, SBr => 0.2789, BrH => 0.0882, HBr => 0.0882, BrFe => 0.0624,
    FeBr => 0.0624, BrF => 0.1764, FBr => 0.1764, BrCl => 0.3277, ClBr => 0.3277, BrBr => 0.3890, BrI => 0.4634, IBr => 0.4634,
    BrMg => 0.5834, MgBr => 0.5834, BrZn => 0.4625, ZnBr => 0.4625, BrCa => 0.4625, CaBr => 0.4625, IC => 0.2877, CI => 0.2877,
    IN => 0.2972, NI => 0.2972, IO => 0.3323, OI => 0.3323, IP => 0.3323, PI => 0.3323, IS => 0.3323, SI => 0.3323,
    IH => 0.1051, HI => 0.1051, IFe => 0.0743, FeI => 0.0743, IF => 0.2101, FI => 0.2101, ICl => 0.3903, ClI => 0.3903,
    IBr => 0.4634, BrI => 0.4634, II => 0.5520, IMg => 0.6950, MgI => 0.6950, IZn => 0.5510, ZnI => 0.5510, ICa => 0.5510,
    CaI => 0.5510, MgC => 0.3623, CMg => 0.3623, MgN => 0.3742, NMg => 0.3742, MgO => 0.4183, OMg => 0.4183, MgP => 0.4183,
    PMg => 0.4183, MgS => 0.4183, SMg => 0.4183, MgH => 0.1323, HMg => 0.1323, MgFe => 0.0935, FeMg => 0.0935, MgF => 0.2646,
    FMg => 0.2646, MgCl => 0.4914, ClMg => 0.4914, MgBr => 0.5834, BrMg => 0.5834, MgI => 0.6950, IMg => 0.6950, MgMg => 0.8750,
    MgZn => 0.6937, ZnMg => 0.6937, MgCa => 0.6937, CaMg => 0.6937, ZnC => 0.2872, CZn => 0.2872, ZnN => 0.2966, NZn => 0.2966,
    ZnO => 0.3317, OZn => 0.3317, ZnP => 0.3317, PZn => 0.3317, ZnS => 0.3317, SZn => 0.3317, ZnH => 0.1049, HZn => 0.1049,
    ZnFe => 0.0742, FeZn => 0.0742, ZnF => 0.2098, FZn => 0.2098, ZnCl => 0.3896, ClZn => 0.3896, ZnBr => 0.4625, BrZn => 0.4625,
    ZnI => 0.5510, IZn => 0.5510, ZnMg => 0.6937, MgZn => 0.6937, ZnZn => 0.5500, ZnCa => 0.5500, CaZn => 0.5500, CaC => 0.2872,
    CCa => 0.2872, CaN => 0.2966, NCa => 0.2966, CaO => 0.3317, OCa => 0.3317, CaP => 0.3317, PCa => 0.3317, CaS => 0.3317,
    SCa => 0.3317, CaH => 0.1049, HCa => 0.1049, CaFe => 0.0742, FeCa => 0.0742, CaF => 0.2098, FCa => 0.2098, CaCl => 0.3896,
    ClCa => 0.3896, CaBr => 0.4625, BrCa => 0.4625, CaI => 0.5510, ICa => 0.5510, CaMg => 0.6937, MgCa => 0.6937, CaZn => 0.5500,
    ZnCa => 0.5500, CaCa => 0.5500, X => 0};
  
use constant RIJ => {CC => 4.00, CN => 3.75, NC => 3.75, CO => 3.60, OC => 3.60, CP => 4.10, PC => 4.10, CS => 4.00,
    SC => 4.00, CH => 3.00, HC => 3.00, CFe => 2.65, FeC => 2.65, CF => 3.54, FC => 3.54, CCl => 4.04,
    ClC => 4.04, CBr => 4.17, BrC => 4.17, CI => 4.36, IC => 4.36, CMg => 2.65, MgC => 2.65, CZn => 2.74,
    ZnC => 2.74, CCa => 2.99, CaC => 2.99, NC => 3.75, CN => 3.75, NN => 3.50, NO => 3.35, ON => 3.35,
    NP => 3.85, PN => 3.85, NS => 3.75, SN => 3.75, NH => 2.75, HN => 2.75, NFe => 2.40, FeN => 2.40,
    NF => 3.29, FN => 3.29, NCl => 3.79, ClN => 3.79, NBr => 3.92, BrN => 3.92, NI => 4.11, IN => 4.11,
    NMg => 2.40, MgN => 2.40, NZn => 2.49, ZnN => 2.49, NCa => 2.74, CaN => 2.74, OC => 3.60, CO => 3.60,
    ON => 3.35, NO => 3.35, OO => 3.20, OP => 3.70, PO => 3.70, OS => 3.60, SO => 3.60, OH => 2.60,
    HO => 2.60, OFe => 2.25, FeO => 2.25, OF => 3.15, FO => 3.15, OCl => 3.65, ClO => 3.65, OBr => 3.77,    
    BrO => 3.77, OI => 3.96, IO => 3.96, OMg => 2.25, MgO => 2.25, OZn => 2.34, ZnO => 2.34, OCa => 2.59,
    CaO => 2.59, PC => 4.10, CP => 4.10, PN => 3.85, NP => 3.85, PO => 3.70, OP => 3.70, PP => 4.20,
    PS => 4.10, SP => 4.10, PH => 3.10, HP => 3.10, PFe => 2.75, FeP => 2.75, PF => 3.65, FP => 3.65,
    PCl => 4.14, ClP => 4.14, PBr => 4.27, BrP => 4.27, PI => 4.46, IP => 4.46, PMg => 2.75, MgP => 2.75,
    PZn => 2.84, ZnP => 2.84, PCa => 3.09, CaP => 3.09, SC => 4.00, CS => 4.00, SN => 3.75, NS => 3.75,
    SO => 3.60, OS => 3.60, SP => 4.10, PS => 4.10, SS => 4.00, SH => 3.00, HS => 3.00, SFe => 2.65,
    FeS => 2.65, SF => 3.54, FS => 3.54, SCl => 4.04, ClS => 4.04, SBr => 4.17, BrS => 4.17, SI => 4.36,
    IS => 4.36, SMg => 2.65, MgS => 2.65, SZn => 2.74, ZnS => 2.74, SCa => 2.99, CaS => 2.99, HC => 3.00,
    CH => 3.00, HN => 2.75, NH => 2.75, HO => 2.60, OH => 2.60, HP => 3.10, PH => 3.10, HS => 3.00,
    SH => 3.00, HH => 2.00, HFe => 1.65, FeH => 1.65, HF => 2.54, FH => 2.54, HCl => 3.04, ClH => 3.04,
    HBr => 3.17, BrH => 3.17, HI => 3.36, IH => 3.36, HMg => 1.65, MgH => 1.65, HZn => 1.74, ZnH => 1.74,
    HCa => 1.99, CaH => 1.99, FeC => 2.65, CFe => 2.65, FeN => 2.40, NFe => 2.40, FeO => 2.25, OFe => 2.25,
    FeP => 2.75, PFe => 2.75, FeS => 2.65, SFe => 2.65, FeH => 1.65, HFe => 1.65, FeFe => 1.30, FeF => 2.19,
    FFe => 2.19, FeCl => 2.69, ClFe => 2.69, FeBr => 2.81, BrFe => 2.81, FeI => 3.01, IFe => 3.01, FeMg => 1.30,
    MgFe => 1.30, FeZn => 1.39, ZnFe => 1.39, FeCa => 1.64, CaFe => 1.64, FC => 3.54, CF => 3.54, FN => 3.29,
    NF => 3.29, FO => 3.15, OF => 3.15, FP => 3.65, PF => 3.65, FS => 3.54, SF => 3.54, FH => 2.54,
    HF => 2.54, FFe => 2.19, FeF => 2.19, FF => 3.09, FCl => 3.59, ClF => 3.59, FBr => 3.71, BrF => 3.71,
    FI => 3.90, IF => 3.90, FMg => 2.19, MgF => 2.19, FZn => 2.29, ZnF => 2.29, FCa => 2.54, CaF => 2.54,
    ClC => 4.04, CCl => 4.04, ClN => 3.79, NCl => 3.79, ClO => 3.65, OCl => 3.65, ClP => 4.14, PCl => 4.14,
    ClS => 4.04, SCl => 4.04, ClH => 3.04, HCl => 3.04, ClFe => 2.69, FeCl => 2.69, ClF => 3.59, FCl => 3.59,
    ClCl => 4.09, ClBr => 4.21, BrCl => 4.21, ClI => 4.40, ICl => 4.40, ClMg => 2.69, MgCl => 2.69, ClZn => 2.79,
    ZnCl => 2.79, ClCa => 3.04, CaCl => 3.04, BrC => 4.17, CBr => 4.17, BrN => 3.92, NBr => 3.92, BrO => 3.77,
    OBr => 3.77, BrP => 4.27, PBr => 4.27, BrS => 4.17, SBr => 4.17, BrH => 3.17, HBr => 3.17, BrFe => 2.81,
    FeBr => 2.81, BrF => 3.71, FBr => 3.71, BrCl => 4.21, ClBr => 4.21, BrBr => 4.33, BrI => 4.53, IBr => 4.53,
    BrMg => 2.81, MgBr => 2.81, BrZn => 2.91, ZnBr => 2.91, BrCa => 3.16, CaBr => 3.16, IC => 4.36, CI => 4.36,
    IN => 4.11, NI => 4.11, IO => 3.96, OI => 3.96, IP => 4.46, PI => 4.46, IS => 4.36, SI => 4.36,
    IH => 3.36, HI => 3.36, IFe => 3.01, FeI => 3.01, IF => 3.90, FI => 3.90, ICl => 4.40, ClI => 4.40,
    IBr => 4.53, BrI => 4.53, II => 4.72, IMg => 3.01, MgI => 3.01, IZn => 3.10, ZnI => 3.10, ICa => 3.35,
    CaI => 3.35, MgC => 2.65, CMg => 2.65, MgN => 2.40, NMg => 2.40, MgO => 2.25, OMg => 2.25, MgP => 2.75,
    PMg => 2.75, MgS => 2.65, SMg => 2.65, MgH => 1.65, HMg => 1.65, MgFe => 1.30, FeMg => 1.30, MgF => 2.19,
    FMg => 2.19, MgCl => 2.69, ClMg => 2.69, MgBr => 2.81, BrMg => 2.81, MgI => 3.01, IMg => 3.01, MgMg => 1.30,
    MgZn => 1.39, ZnMg => 1.39, MgCa => 1.64, CaMg => 1.64, ZnC => 2.74, CZn => 2.74, ZnN => 2.49, NZn => 2.49,
    ZnO => 2.34, OZn => 2.34, ZnP => 2.84, PZn => 2.84, ZnS => 2.74, SZn => 2.74, ZnH => 1.74, HZn => 1.74,
    ZnFe => 1.39, FeZn => 1.39, ZnF => 2.29, FZn => 2.29, ZnCl => 2.79, ClZn => 2.79, ZnBr => 2.91, BrZn => 2.91,
    ZnI => 3.10, IZn => 3.10, ZnMg => 1.39, MgZn => 1.39, ZnZn => 1.48, ZnCa => 1.73, CaZn => 1.73, CaC => 2.99,
    CCa => 2.99, CaN => 2.74, NCa => 2.74, CaO => 2.59, OCa => 2.59, CaP => 3.09, PCa => 3.09, CaS => 2.99,
    SCa => 2.99, CaH => 1.99, HCa => 1.99, CaFe => 1.64, FeCa => 1.64, CaF => 2.54, FCa => 2.54, CaCl => 3.04,
    ClCa => 3.04, CaBr => 3.16, BrCa => 3.16, CaI => 3.35, ICa => 3.35, CaMg => 1.64, MgCa => 1.64, CaZn => 1.73,
    ZnCa => 1.73, CaCa => 1.98, X => 0};

use constant CONNECTIVITY => { H=>1, B=>4, C=>4, N=>4, O=>2, F=>1, Si=>6, Rh=>6, Fe=>6, Ni=>6, Cu=>6, Ru=>6, Pd=>6, 
                               P=>4, S=>4, Cl=>1, I=>1, Br=>1, X=>1000, Pt=>6, Au=>6 };

use constant UNROTATABLE_BOND => { CC => 1.40, SiSi => 2.10, CSi => 1.75 };