# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 11:04:41 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: hexadecanethial
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC=S
#
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
 G4X  G4X  'hexadecanethial          '  ligand  49  17  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G4X
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
 G4X  SAQ  S  S1    0  -0.158  -5.1065  140.5097  161.1736
 G4X  CAP  C  C1    0  -0.242  -3.6674  140.4044  160.4487
 G4X  CAO  C  CH2   0  -0.461  -3.2918  139.4451  159.3811
 G4X  CAN  C  CH2   0  -0.422  -2.1553  138.5218  159.8414
 G4X  CAM  C  CH2   0  -0.418  -1.7008  137.5811  158.7331
 G4X  CAL  C  CH2   0  -0.422  -0.5842  136.6444  159.1812
 G4X  CAK  C  CH2   0  -0.420  -0.0521  135.7396  158.0727
 G4X  CAJ  C  CH2   0  -0.414  -1.0660  134.7310  157.5447
 G4X  CAI  C  CH2   0  -0.412  -0.4892  133.8238  156.4651
 G4X  CAH  C  CH2   0  -0.419  -1.4945  132.8100  155.9284
 G4X  CAG  C  CH2   0  -0.437  -0.9160  131.8769  154.8670
 G4X  CAF  C  CH2   0  -0.438  -0.6503  132.5524  153.5218
 G4X  CAE  C  CH2   0  -0.425   0.1565  131.6923  152.5387
 G4X  CAD  C  CH2   0  -0.422   1.6519  132.0074  152.5070
 G4X  CAC  C  CH2   0  -0.412   2.3769  131.8487  153.8378
 G4X  CAB  C  CH2   0  -0.412   3.8689  132.1428  153.7416
 G4X  CAA  C  CH3   0  -0.659   4.5858  132.0096  155.0781
 G4X  H1   H  H     0   0.288  -2.8623  141.0728  160.7583
 G4X  H2   H  HCH2  0   0.260  -2.9401  140.0249  158.5196
 G4X  H3   H  HCH2  0   0.250  -4.1578  138.8626  159.0640
 G4X  H4   H  HCH2  0   0.230  -2.4944  137.9412  160.7038
 G4X  H5   H  HCH2  0   0.228  -1.3089  139.1243  160.1842
 G4X  H6   H  HCH2  0   0.221  -2.5605  137.0039  158.3811
 G4X  H7   H  HCH2  0   0.214  -1.3560  138.1705  157.8767
 G4X  H8   H  HCH2  0   0.218   0.2412  137.2437  159.5781
 G4X  H9   H  HCH2  0   0.209  -0.9397  136.0294  160.0149
 G4X  H10  H  HCH2  0   0.216   0.8217  135.1964  158.4459
 G4X  H11  H  HCH2  0   0.206   0.3095  136.3578  157.2435
 G4X  H12  H  HCH2  0   0.212  -1.9396  135.2527  157.1420
 G4X  H13  H  HCH2  0   0.204  -1.4353  134.1216  158.3773
 G4X  H14  H  HCH2  0   0.205   0.3783  133.2869  156.8651
 G4X  H15  H  HCH2  0   0.209  -0.1075  134.4440  155.6479
 G4X  H16  H  HCH2  0   0.204  -2.3644  133.3379  155.5213
 G4X  H17  H  HCH2  0   0.213  -1.8698  132.2129  156.7656
 G4X  H18  H  HCH2  0   0.219  -1.6057  131.0434  154.7018
 G4X  H19  H  HCH2  0   0.216   0.0037  131.4267  155.2528
 G4X  H20  H  HCH2  0   0.217  -0.1304  133.5044  153.6709
 G4X  H21  H  HCH2  0   0.220  -1.6160  132.8135  153.0795
 G4X  H22  H  HCH2  0   0.222  -0.2344  131.8279  151.5271
 G4X  H23  H  HCH2  0   0.210   0.0105  130.6321  152.7726
 G4X  H24  H  HCH2  0   0.211   2.1330  131.3663  151.7611
 G4X  H25  H  HCH2  0   0.205   1.7877  133.0350  152.1513
 G4X  H26  H  HCH2  0   0.213   1.9337  132.5164  154.5837
 G4X  H27  H  HCH2  0   0.202   2.2309  130.8308  154.2166
 G4X  H28  H  HCH2  0   0.209   4.3260  131.4685  153.0107
 G4X  H29  H  HCH2  0   0.208   4.0127  133.1548  153.3501
 G4X  H30  H  HCH3  0   0.224   5.6502  132.2292  154.9866
 G4X  H31  H  HCH3  0   0.214   4.1698  132.6964  155.8177
 G4X  H32  H  HCH3  0   0.214   4.4899  130.9988  155.4786

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
 G4X  CAD  CAE  single  1.529  0.020  1.529
 G4X  CAD  CAC  single  1.524  0.020  1.524
 G4X  CAE  CAF  single  1.535  0.020  1.535
 G4X  CAB  CAC  single  1.524  0.020  1.524
 G4X  CAB  CAA  single  1.522  0.020  1.522
 G4X  CAF  CAG  single  1.529  0.020  1.529
 G4X  CAG  CAH  single  1.527  0.020  1.527
 G4X  CAH  CAI  single  1.525  0.020  1.525
 G4X  CAI  CAJ  single  1.524  0.020  1.524
 G4X  CAJ  CAK  single  1.524  0.020  1.524
 G4X  SAQ  CAP  double  1.615  0.020  1.615
 G4X  CAM  CAN  single  1.523  0.020  1.523
 G4X  CAM  CAL  single  1.525  0.020  1.525
 G4X  CAK  CAL  single  1.527  0.020  1.527
 G4X  CAO  CAN  single  1.535  0.020  1.535
 G4X  CAO  CAP  single  1.484  0.020  1.484
 G4X  CAP  H1   single  0.930  0.020  1.080
 G4X  CAO  H2   single  0.970  0.020  1.090
 G4X  CAO  H3   single  0.970  0.020  1.090
 G4X  CAN  H4   single  0.970  0.020  1.090
 G4X  CAN  H5   single  0.970  0.020  1.090
 G4X  CAM  H6   single  0.970  0.020  1.090
 G4X  CAM  H7   single  0.970  0.020  1.090
 G4X  CAL  H8   single  0.970  0.020  1.090
 G4X  CAL  H9   single  0.970  0.020  1.090
 G4X  CAK  H10  single  0.970  0.020  1.090
 G4X  CAK  H11  single  0.970  0.020  1.090
 G4X  CAJ  H12  single  0.970  0.020  1.090
 G4X  CAJ  H13  single  0.970  0.020  1.090
 G4X  CAI  H14  single  0.970  0.020  1.090
 G4X  CAI  H15  single  0.970  0.020  1.090
 G4X  CAH  H16  single  0.970  0.020  1.090
 G4X  CAH  H17  single  0.970  0.020  1.090
 G4X  CAG  H18  single  0.970  0.020  1.090
 G4X  CAG  H19  single  0.970  0.020  1.090
 G4X  CAF  H20  single  0.970  0.020  1.090
 G4X  CAF  H21  single  0.970  0.020  1.090
 G4X  CAE  H22  single  0.970  0.020  1.090
 G4X  CAE  H23  single  0.970  0.020  1.090
 G4X  CAD  H24  single  0.970  0.020  1.090
 G4X  CAD  H25  single  0.970  0.020  1.090
 G4X  CAC  H26  single  0.970  0.020  1.090
 G4X  CAC  H27  single  0.970  0.020  1.090
 G4X  CAB  H28  single  0.970  0.020  1.090
 G4X  CAB  H29  single  0.970  0.020  1.090
 G4X  CAA  H30  single  0.970  0.020  1.090
 G4X  CAA  H31  single  0.970  0.020  1.090
 G4X  CAA  H32  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
 G4X  H1   CAP  CAO  114.42  3.000
 G4X  H1   CAP  SAQ  119.35  3.000
 G4X  CAO  CAP  SAQ  126.22  3.000
 G4X  H3   CAO  H2   107.98  3.000
 G4X  H3   CAO  CAN  110.72  3.000
 G4X  H2   CAO  CAN  108.43  3.000
 G4X  H3   CAO  CAP  110.70  3.000
 G4X  H2   CAO  CAP  107.74  3.000
 G4X  CAN  CAO  CAP  111.14  3.000
 G4X  H5   CAN  H4   106.57  3.000
 G4X  H5   CAN  CAM  109.71  3.000
 G4X  H4   CAN  CAM  109.78  3.000
 G4X  H5   CAN  CAO  109.60  3.000
 G4X  H4   CAN  CAO  109.04  3.000
 G4X  CAM  CAN  CAO  111.98  3.000
 G4X  H7   CAM  H6   106.25  3.000
 G4X  H7   CAM  CAL  109.26  3.000
 G4X  H6   CAM  CAL  110.24  3.000
 G4X  H7   CAM  CAN  109.31  3.000
 G4X  H6   CAM  CAN  109.00  3.000
 G4X  CAL  CAM  CAN  112.59  3.000
 G4X  H9   CAL  H8   106.04  3.000
 G4X  H9   CAL  CAK  109.46  3.000
 G4X  H8   CAL  CAK  108.97  3.000
 G4X  H9   CAL  CAM  109.32  3.000
 G4X  H8   CAL  CAM  108.81  3.000
 G4X  CAK  CAL  CAM  113.95  3.000
 G4X  H11  CAK  H10  105.93  3.000
 G4X  H11  CAK  CAJ  109.31  3.000
 G4X  H10  CAK  CAJ  108.71  3.000
 G4X  H11  CAK  CAL  109.28  3.000
 G4X  H10  CAK  CAL  108.96  3.000
 G4X  CAJ  CAK  CAL  114.32  3.000
 G4X  H13  CAJ  H12  106.01  3.000
 G4X  H13  CAJ  CAI  109.56  3.000
 G4X  H12  CAJ  CAI  108.98  3.000
 G4X  H13  CAJ  CAK  109.20  3.000
 G4X  H12  CAJ  CAK  110.06  3.000
 G4X  CAI  CAJ  CAK  112.80  3.000
 G4X  H15  CAI  H14  105.91  3.000
 G4X  H15  CAI  CAH  110.11  3.000
 G4X  H14  CAI  CAH  108.94  3.000
 G4X  H15  CAI  CAJ  108.88  3.000
 G4X  H14  CAI  CAJ  109.43  3.000
 G4X  CAH  CAI  CAJ  113.30  3.000
 G4X  H17  CAH  H16  105.94  3.000
 G4X  H17  CAH  CAG  109.15  3.000
 G4X  H16  CAH  CAG  109.69  3.000
 G4X  H17  CAH  CAI  108.63  3.000
 G4X  H16  CAH  CAI  109.49  3.000
 G4X  CAG  CAH  CAI  113.64  3.000
 G4X  H19  CAG  H18  105.64  3.000
 G4X  H19  CAG  CAF  110.24  3.000
 G4X  H18  CAG  CAF  108.26  3.000
 G4X  H19  CAG  CAH  108.95  3.000
 G4X  H18  CAG  CAH  109.36  3.000
 G4X  CAF  CAG  CAH  114.05  3.000
 G4X  H21  CAF  H20  105.47  3.000
 G4X  H21  CAF  CAE  109.80  3.000
 G4X  H20  CAF  CAE  108.95  3.000
 G4X  H21  CAF  CAG  107.93  3.000
 G4X  H20  CAF  CAG  110.30  3.000
 G4X  CAE  CAF  CAG  114.03  3.000
 G4X  H23  CAE  H22  105.67  3.000
 G4X  H23  CAE  CAD  109.54  3.000
 G4X  H22  CAE  CAD  107.77  3.000
 G4X  H23  CAE  CAF  109.60  3.000
 G4X  H22  CAE  CAF  109.58  3.000
 G4X  CAD  CAE  CAF  114.32  3.000
 G4X  H25  CAD  H24  105.87  3.000
 G4X  H25  CAD  CAC  108.80  3.000
 G4X  H24  CAD  CAC  108.96  3.000
 G4X  H25  CAD  CAE  108.74  3.000
 G4X  H24  CAD  CAE  108.86  3.000
 G4X  CAC  CAD  CAE  115.21  3.000
 G4X  H27  CAC  H26  106.08  3.000
 G4X  H27  CAC  CAB  109.36  3.000
 G4X  H26  CAC  CAB  108.76  3.000
 G4X  H27  CAC  CAD  109.59  3.000
 G4X  H26  CAC  CAD  109.81  3.000
 G4X  CAB  CAC  CAD  112.99  3.000
 G4X  H29  CAB  H28  106.02  3.000
 G4X  H29  CAB  CAA  109.45  3.000
 G4X  H28  CAB  CAA  109.62  3.000
 G4X  H29  CAB  CAC  109.25  3.000
 G4X  H28  CAB  CAC  109.40  3.000
 G4X  CAA  CAB  CAC  112.88  3.000
 G4X  H32  CAA  H31  107.49  3.000
 G4X  H32  CAA  H30  107.64  3.000
 G4X  H31  CAA  H30  107.58  3.000
 G4X  H32  CAA  CAB  111.21  3.000
 G4X  H31  CAA  CAB  111.11  3.000
 G4X  H30  CAA  CAB  111.61  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
 G4X  Var_01  CAN  CAO  CAP  SAQ  -117.84  30.0  2
 G4X  Var_02  CAM  CAN  CAO  CAP  -176.77  30.0  3
 G4X  Var_03  CAL  CAM  CAN  CAO  -179.23  30.0  2
 G4X  Var_04  CAK  CAL  CAM  CAN  -176.84  30.0  3
 G4X  Var_05  CAJ  CAK  CAL  CAM   -65.18  30.0  2
 G4X  Var_06  CAI  CAJ  CAK  CAL  -178.58  30.0  1
 G4X  Var_07  CAH  CAI  CAJ  CAK  -179.99  30.0  2
 G4X  Var_08  CAG  CAH  CAI  CAJ  -178.76  30.0  1
 G4X  Var_09  CAF  CAG  CAH  CAI   -71.74  30.0  1
 G4X  Var_10  CAE  CAF  CAG  CAH   169.66  30.0  2
 G4X  Var_11  CAD  CAE  CAF  CAG   -97.71  30.0  1
 G4X  Var_12  CAC  CAD  CAE  CAF    58.87  30.0  2
 G4X  Var_13  CAB  CAC  CAD  CAE   178.62  30.0  3
 G4X  Var_14  CAA  CAB  CAC  CAD   178.89  30.0  1
 G4X  Var_15  H30  CAA  CAB  CAC  -179.71  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G4X  plan-1  SAQ  0.020
 G4X  plan-1  CAP  0.020
 G4X  plan-1  CAO  0.020
 G4X  plan-1  H1   0.020

