# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:39:46 2022
#   Inital geometry file: a 131 line input string
#   Ligand name: icosane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LFA  LFA  'icosane                  '  ligand  62  20  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LFA
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LFA  C1    C  CH3   0  -0.662  -0.3757  -0.0096   12.0700
 LFA  C2    C  CH2   0  -0.419   0.4749  -0.0054   10.8071
 LFA  C3    C  CH2   0  -0.406  -0.3627  -0.0083    9.5338
 LFA  C4    C  CH2   0  -0.412   0.4718  -0.0031    8.2590
 LFA  C5    C  CH2   0  -0.411  -0.3717  -0.0086    6.9900
 LFA  C6    C  CH2   0  -0.412   0.4585  -0.0014    5.7123
 LFA  C7    C  CH2   0  -0.412  -0.3890  -0.0084    4.4459
 LFA  C8    C  CH2   0  -0.412   0.4381  -0.0016    3.1663
 LFA  C9    C  CH2   0  -0.412  -0.4116  -0.0090    1.9013
 LFA  C10   C  CH2   0  -0.412   0.4137  -0.0038    0.6205
 LFA  C11   C  CH2   0  -0.412  -0.4368  -0.0053   -0.6439
 LFA  C12   C  CH2   0  -0.412   0.3889  -0.0013   -1.9244
 LFA  C13   C  CH2   0  -0.412  -0.4604  -0.0052   -3.1896
 LFA  C14   C  CH2   0  -0.412   0.3669   0.0034   -4.4691
 LFA  C15   C  CH2   0  -0.412  -0.4804  -0.0022   -5.7356
 LFA  C16   C  CH2   0  -0.411   0.3499   0.0065   -7.0133
 LFA  C17   C  CH2   0  -0.412  -0.4936   0.0017   -8.2823
 LFA  C18   C  CH2   0  -0.406   0.3408   0.0053   -9.5571
 LFA  C19   C  CH2   0  -0.419  -0.4969   0.0044  -10.8303
 LFA  C20   C  CH3   0  -0.662   0.3538   0.0079  -12.0931
 LFA  H11   H  HCH3  0   0.215  -1.0171  -0.8923   12.1079
 LFA  H12   H  HCH3  0   0.225   0.2379  -0.0083   12.9716
 LFA  H13   H  HCH3  0   0.215  -1.0229   0.8689   12.1100
 LFA  H21   H  HCH2  0   0.210   1.1374  -0.8767   10.8066
 LFA  H22   H  HCH2  0   0.210   1.1290   0.8723   10.8074
 LFA  H31   H  HCH2  0   0.205  -1.0269   0.8637    9.5362
 LFA  H32   H  HCH2  0   0.205  -1.0187  -0.8865    9.5348
 LFA  H41   H  HCH2  0   0.206   1.1368  -0.8743    8.2567
 LFA  H42   H  HCH2  0   0.206   1.1257   0.8764    8.2564
 LFA  H51   H  HCH2  0   0.206  -1.0380   0.8615    6.9941
 LFA  H52   H  HCH2  0   0.206  -1.0246  -0.8888    6.9930
 LFA  H61   H  HCH2  0   0.206   1.1252  -0.8712    5.7075
 LFA  H62   H  HCH2  0   0.206   1.1107   0.8793    5.7080
 LFA  H71   H  HCH2  0   0.206  -1.0557   0.8614    4.4513
 LFA  H72   H  HCH2  0   0.206  -1.0415  -0.8890    4.4513
 LFA  H81   H  HCH2  0   0.206   1.1048  -0.8715    3.1605
 LFA  H82   H  HCH2  0   0.206   1.0903   0.8791    3.1599
 LFA  H91   H  HCH2  0   0.206  -1.0779   0.8610    1.9071
 LFA  H92   H  HCH2  0   0.206  -1.0643  -0.8894    1.9083
 LFA  H101  H  HCH2  0   0.206   1.0768  -0.8764    0.6124
 LFA  H102  H  HCH2  0   0.206   1.0699   0.8740    0.6152
 LFA  H111  H  HCH2  0   0.206  -1.0991   0.8678   -0.6365
 LFA  H112  H  HCH2  0   0.206  -1.0935  -0.8828   -0.6382
 LFA  H121  H  HCH2  0   0.206   1.0525  -0.8735   -1.9308
 LFA  H122  H  HCH2  0   0.206   1.0445   0.8770   -1.9306
 LFA  H131  H  HCH2  0   0.206  -1.1264   0.8651   -3.1820
 LFA  H132  H  HCH2  0   0.206  -1.1134  -0.8854   -3.1853
 LFA  H141  H  HCH2  0   0.206   1.0339  -0.8661   -4.4754
 LFA  H142  H  HCH2  0   0.206   1.0189   0.8843   -4.4733
 LFA  H151  H  HCH2  0   0.206  -1.1475   0.8672   -5.7300
 LFA  H152  H  HCH2  0   0.206  -1.1322  -0.8833   -5.7323
 LFA  H161  H  HCH2  0   0.206   1.0163  -0.8636   -7.0182
 LFA  H162  H  HCH2  0   0.206   1.0026   0.8868   -7.0154
 LFA  H171  H  HCH2  0   0.206  -1.1576   0.8736   -8.2802
 LFA  H172  H  HCH2  0   0.206  -1.1487  -0.8770   -8.2796
 LFA  H181  H  HCH2  0   0.205   1.0030  -0.8681   -9.5599
 LFA  H182  H  HCH2  0   0.205   0.9985   0.8821   -9.5580
 LFA  H191  H  HCH2  0   0.210  -1.1575   0.8771  -10.8293
 LFA  H192  H  HCH2  0   0.210  -1.1531  -0.8718  -10.8309
 LFA  H201  H  HCH3  0   0.225  -0.2598   0.0057  -12.9948
 LFA  H202  H  HCH3  0   0.215   0.9945   0.8911  -12.1318
 LFA  H203  H  HCH3  0   0.215   1.0017  -0.8700  -12.1324

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LFA  C1   C2    single  1.523  0.020  1.523
 LFA  C1   H11   single  0.970  0.020  1.090
 LFA  C1   H12   single  0.970  0.020  1.090
 LFA  C1   H13   single  0.970  0.020  1.090
 LFA  C2   C3    single  1.524  0.020  1.524
 LFA  C2   H21   single  0.970  0.020  1.090
 LFA  C2   H22   single  0.970  0.020  1.090
 LFA  C3   C4    single  1.524  0.020  1.524
 LFA  C3   H31   single  0.970  0.020  1.090
 LFA  C3   H32   single  0.970  0.020  1.090
 LFA  C4   C5    single  1.524  0.020  1.524
 LFA  C4   H41   single  0.970  0.020  1.090
 LFA  C4   H42   single  0.970  0.020  1.090
 LFA  C5   C6    single  1.524  0.020  1.524
 LFA  C5   H51   single  0.970  0.020  1.090
 LFA  C5   H52   single  0.970  0.020  1.090
 LFA  C6   C7    single  1.524  0.020  1.524
 LFA  C6   H61   single  0.970  0.020  1.090
 LFA  C6   H62   single  0.970  0.020  1.090
 LFA  C7   C8    single  1.524  0.020  1.524
 LFA  C7   H71   single  0.970  0.020  1.090
 LFA  C7   H72   single  0.970  0.020  1.090
 LFA  C8   C9    single  1.524  0.020  1.524
 LFA  C8   H81   single  0.970  0.020  1.090
 LFA  C8   H82   single  0.970  0.020  1.090
 LFA  C9   C10   single  1.524  0.020  1.524
 LFA  C9   H91   single  0.970  0.020  1.090
 LFA  C9   H92   single  0.970  0.020  1.090
 LFA  C10  C11   single  1.524  0.020  1.524
 LFA  C10  H101  single  0.970  0.020  1.090
 LFA  C10  H102  single  0.970  0.020  1.090
 LFA  C11  C12   single  1.524  0.020  1.524
 LFA  C11  H111  single  0.970  0.020  1.090
 LFA  C11  H112  single  0.970  0.020  1.090
 LFA  C12  C13   single  1.524  0.020  1.524
 LFA  C12  H121  single  0.970  0.020  1.090
 LFA  C12  H122  single  0.970  0.020  1.090
 LFA  C13  C14   single  1.524  0.020  1.524
 LFA  C13  H131  single  0.970  0.020  1.090
 LFA  C13  H132  single  0.970  0.020  1.090
 LFA  C14  C15   single  1.524  0.020  1.524
 LFA  C14  H141  single  0.970  0.020  1.090
 LFA  C14  H142  single  0.970  0.020  1.090
 LFA  C15  C16   single  1.524  0.020  1.524
 LFA  C15  H151  single  0.970  0.020  1.090
 LFA  C15  H152  single  0.970  0.020  1.090
 LFA  C16  C17   single  1.524  0.020  1.524
 LFA  C16  H161  single  0.970  0.020  1.090
 LFA  C16  H162  single  0.970  0.020  1.090
 LFA  C17  C18   single  1.524  0.020  1.524
 LFA  C17  H171  single  0.970  0.020  1.090
 LFA  C17  H172  single  0.970  0.020  1.090
 LFA  C18  C19   single  1.524  0.020  1.524
 LFA  C18  H181  single  0.970  0.020  1.090
 LFA  C18  H182  single  0.970  0.020  1.090
 LFA  C19  C20   single  1.523  0.020  1.523
 LFA  C19  H191  single  0.970  0.020  1.090
 LFA  C19  H192  single  0.970  0.020  1.090
 LFA  C20  H201  single  0.970  0.020  1.090
 LFA  C20  H202  single  0.970  0.020  1.090
 LFA  C20  H203  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LFA  H13   C1   H12   107.59  3.000
 LFA  H13   C1   H11   107.52  3.000
 LFA  H12   C1   H11   107.62  3.000
 LFA  H13   C1   C2    111.06  3.000
 LFA  H12   C1   C2    111.80  3.000
 LFA  H11   C1   C2    111.05  3.000
 LFA  H22   C2   H21   106.05  3.000
 LFA  H22   C2   C3    109.28  3.000
 LFA  H21   C2   C3    109.31  3.000
 LFA  H22   C2   C1    109.62  3.000
 LFA  H21   C2   C1    109.65  3.000
 LFA  C3    C2   C1    112.70  3.000
 LFA  H32   C3   H31   105.94  3.000
 LFA  H32   C3   C4    109.35  3.000
 LFA  H31   C3   C4    109.34  3.000
 LFA  H32   C3   C2    109.25  3.000
 LFA  H31   C3   C2    109.25  3.000
 LFA  C4    C3   C2    113.45  3.000
 LFA  H42   C4   H41   106.02  3.000
 LFA  H42   C4   C5    109.34  3.000
 LFA  H41   C4   C5    109.34  3.000
 LFA  H42   C4   C3    109.36  3.000
 LFA  H41   C4   C3    109.35  3.000
 LFA  C5    C4   C3    113.18  3.000
 LFA  H52   C5   H51   105.98  3.000
 LFA  H52   C5   C6    109.31  3.000
 LFA  H51   C5   C6    109.31  3.000
 LFA  H52   C5   C4    109.29  3.000
 LFA  H51   C5   C4    109.30  3.000
 LFA  C6    C5   C4    113.37  3.000
 LFA  H62   C6   H61   106.01  3.000
 LFA  H62   C6   C7    109.36  3.000
 LFA  H61   C6   C7    109.33  3.000
 LFA  H62   C6   C5    109.35  3.000
 LFA  H61   C6   C5    109.35  3.000
 LFA  C7    C6   C5    113.19  3.000
 LFA  H72   C7   H71   105.99  3.000
 LFA  H72   C7   C8    109.32  3.000
 LFA  H71   C7   C8    109.32  3.000
 LFA  H72   C7   C6    109.32  3.000
 LFA  H71   C7   C6    109.30  3.000
 LFA  C8    C7   C6    113.33  3.000
 LFA  H82   C8   H81   106.00  3.000
 LFA  H82   C8   C9    109.32  3.000
 LFA  H81   C8   C9    109.33  3.000
 LFA  H82   C8   C7    109.36  3.000
 LFA  H81   C8   C7    109.34  3.000
 LFA  C9    C8   C7    113.24  3.000
 LFA  H92   C9   H91   105.99  3.000
 LFA  H92   C9   C10   109.31  3.000
 LFA  H91   C9   C10   109.34  3.000
 LFA  H92   C9   C8    109.31  3.000
 LFA  H91   C9   C8    109.31  3.000
 LFA  C10   C9   C8    113.32  3.000
 LFA  H102  C10  H101  105.99  3.000
 LFA  H102  C10  C11   109.33  3.000
 LFA  H101  C10  C11   109.32  3.000
 LFA  H102  C10  C9    109.33  3.000
 LFA  H101  C10  C9    109.34  3.000
 LFA  C11   C10  C9    113.27  3.000
 LFA  H112  C11  H111  106.00  3.000
 LFA  H112  C11  C12   109.34  3.000
 LFA  H111  C11  C12   109.33  3.000
 LFA  H112  C11  C10   109.33  3.000
 LFA  H111  C11  C10   109.33  3.000
 LFA  C12   C11  C10   113.25  3.000
 LFA  H122  C12  H121  105.99  3.000
 LFA  H122  C12  C13   109.31  3.000
 LFA  H121  C12  C13   109.31  3.000
 LFA  H122  C12  C11   109.33  3.000
 LFA  H121  C12  C11   109.33  3.000
 LFA  C13   C12  C11   113.31  3.000
 LFA  H132  C13  H131  106.00  3.000
 LFA  H132  C13  C14   109.35  3.000
 LFA  H131  C13  C14   109.35  3.000
 LFA  H132  C13  C12   109.32  3.000
 LFA  H131  C13  C12   109.32  3.000
 LFA  C14   C13  C12   113.24  3.000
 LFA  H142  C14  H141  106.00  3.000
 LFA  H142  C14  C15   109.31  3.000
 LFA  H141  C14  C15   109.31  3.000
 LFA  H142  C14  C13   109.32  3.000
 LFA  H141  C14  C13   109.32  3.000
 LFA  C15   C14  C13   113.33  3.000
 LFA  H152  C15  H151  106.00  3.000
 LFA  H152  C15  C16   109.34  3.000
 LFA  H151  C15  C16   109.36  3.000
 LFA  H152  C15  C14   109.34  3.000
 LFA  H151  C15  C14   109.35  3.000
 LFA  C16   C15  C14   113.20  3.000
 LFA  H162  C16  H161  105.99  3.000
 LFA  H162  C16  C17   109.31  3.000
 LFA  H161  C16  C17   109.29  3.000
 LFA  H162  C16  C15   109.31  3.000
 LFA  H161  C16  C15   109.30  3.000
 LFA  C17   C16  C15   113.37  3.000
 LFA  H172  C17  H171  106.01  3.000
 LFA  H172  C17  C18   109.35  3.000
 LFA  H171  C17  C18   109.36  3.000
 LFA  H172  C17  C16   109.35  3.000
 LFA  H171  C17  C16   109.34  3.000
 LFA  C18   C17  C16   113.18  3.000
 LFA  H182  C18  H181  105.96  3.000
 LFA  H182  C18  C19   109.25  3.000
 LFA  H181  C18  C19   109.24  3.000
 LFA  H182  C18  C17   109.35  3.000
 LFA  H181  C18  C17   109.33  3.000
 LFA  C19   C18  C17   113.45  3.000
 LFA  H192  C19  H191  106.05  3.000
 LFA  H192  C19  C20   109.65  3.000
 LFA  H191  C19  C20   109.64  3.000
 LFA  H192  C19  C18   109.30  3.000
 LFA  H191  C19  C18   109.30  3.000
 LFA  C20   C19  C18   112.69  3.000
 LFA  H203  C20  H202  107.52  3.000
 LFA  H203  C20  H201  107.61  3.000
 LFA  H202  C20  H201  107.61  3.000
 LFA  H203  C20  C19   111.07  3.000
 LFA  H202  C20  C19   111.05  3.000
 LFA  H201  C20  C19   111.79  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LFA  Var_01  C4    C3   C2   C1    179.96  30.0  3
 LFA  Var_02  C5    C4   C3   C2    179.89  30.0  3
 LFA  Var_03  C6    C5   C4   C3    179.92  30.0  3
 LFA  Var_04  C7    C6   C5   C4    179.94  30.0  3
 LFA  Var_05  C8    C7   C6   C5   -179.98  30.0  3
 LFA  Var_06  C9    C8   C7   C6    179.99  30.0  3
 LFA  Var_07  C10   C9   C8   C7   -179.94  30.0  3
 LFA  Var_08  C11   C10  C9   C8   -179.76  30.0  3
 LFA  Var_09  C12   C11  C10  C9   -179.95  30.0  3
 LFA  Var_10  C13   C12  C11  C10   179.90  30.0  3
 LFA  Var_11  C14   C13  C12  C11   179.81  30.0  3
 LFA  Var_12  C15   C14  C13  C12   179.93  30.0  3
 LFA  Var_13  C16   C15  C14  C13  -180.00  30.0  3
 LFA  Var_14  C17   C16  C15  C14  -179.97  30.0  3
 LFA  Var_15  C18   C17  C16  C15  -179.80  30.0  3
 LFA  Var_16  C19   C18  C17  C16  -179.84  30.0  3
 LFA  Var_17  C20   C19  C18  C17  -179.99  30.0  3
 LFA  Var_18  H11   C1   C2   C3     59.73  30.0  3
 LFA  Var_19  H201  C20  C19  C18   179.92  30.0  3

