# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:30:11 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3
#
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
 A7Z  A7Z  '4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate'  ligand  42  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7Z
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
 A7Z  S    S  S     0   1.745  -4.6148   1.4369  -0.0259
 A7Z  O2   O  OS    0  -0.580  -4.0921   1.4113  -1.3547
 A7Z  O3   O  OS    0  -0.572  -5.9962   1.6074   0.2796
 A7Z  O1   O  OC2   0  -0.583  -4.1188   0.1966   0.8235
 A7Z  C16  C  CR6   0   0.299  -2.8038  -0.2611   0.6632
 A7Z  C15  C  CR16  0  -0.270  -1.8229   0.2273   1.5058
 A7Z  C14  C  CR16  0  -0.276  -0.5373  -0.2703   1.3774
 A7Z  C23  C  CR16  0  -0.270  -2.5452  -1.2221  -0.2941
 A7Z  C24  C  CR16  0  -0.279  -1.2519  -1.7067  -0.4131
 A7Z  C13  C  CR6   0  -0.000  -0.2350  -1.2339   0.4156
 A7Z  C8   C  CR5   0   0.308   1.1453  -1.7106   0.2913
 A7Z  NZ   N  NR5   0  -0.450   1.5159  -3.0171   0.4988
 A7Z  C9   C  CH2   0  -0.471   0.6518  -4.1412   0.7967
 A7Z  C10  C  CSP   0   0.259   0.1969  -4.8293  -0.4067
 A7Z  C11  C  CSP1  0  -0.475  -0.1734  -5.4012  -1.3952
 A7Z  C12  C  CR15  0   0.101   2.8601  -3.0743   0.3886
 A7Z  N1   N  N     0  -0.449   3.3758  -1.9065   0.1272
 A7Z  C7   C  CR5   0   0.080   2.3229  -1.0371   0.0562
 A7Z  C3   C  CR6   0   0.048   2.5284   0.3849  -0.2304
 A7Z  C2   C  CR16  0  -0.406   3.7295   0.9824   0.1339
 A7Z  C4   C  CR16  0  -0.344   1.5561   1.1528  -0.8800
 A7Z  C5   C  CR16  0  -0.226   1.7953   2.4911  -1.1314
 A7Z  C6   C  CR16  0  -0.397   2.9903   3.0970  -0.7591
 A7Z  C1   C  CR6   0   0.405   3.9658   2.3323  -0.1250
 A7Z  OZ   O  O2    0  -0.474   5.1612   2.8084   0.2768
 A7Z  CZ   C  CH3   0  -0.437   5.4614   4.1667   0.0335
 A7Z  H3   H  HCR6  0   0.294  -2.0515   0.9620   2.2659
 A7Z  H4   H  HCR6  0   0.273   0.2402   0.0956   2.0344
 A7Z  H5   H  HCR6  0   0.295  -3.3319  -1.5936  -0.9366
 A7Z  H6   H  HCR6  0   0.276  -1.0392  -2.4438  -1.1761
 A7Z  H7   H  HCH2  0   0.323   1.1987  -4.8339   1.4373
 A7Z  H8   H  HCH2  0   0.314  -0.2025  -3.7907   1.3775
 A7Z  H9   H  H     0   0.286  -0.5029  -5.9079  -2.2731
 A7Z  H10  H  HCR5  0   0.291   3.4076  -3.9965   0.5144
 A7Z  H11  H  HCR6  0   0.253   4.4939   0.3994   0.6324
 A7Z  H12  H  HCR6  0   0.247   0.6268   0.7058  -1.2047
 A7Z  H13  H  HCR6  0   0.259   1.0432   3.0817  -1.6381
 A7Z  H14  H  HCR6  0   0.278   3.1401   4.1456  -0.9757
 A7Z  H15  H  HCH3  0   0.228   5.4692   4.3999  -1.0348
 A7Z  H16  H  HCH3  0   0.228   4.7587   4.8385   0.5339
 A7Z  H17  H  HCH3  0   0.259   6.4563   4.3411   0.4359
 A7Z  F1   F  F     0  -0.392  -3.8247   2.5818   0.7337

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
 A7Z  C5   C6   aromatic  1.391  0.020  1.391
 A7Z  C5   C4   aromatic  1.383  0.020  1.383
 A7Z  C6   C1   aromatic  1.392  0.020  1.392
 A7Z  CZ   OZ   single    1.412  0.020  1.412
 A7Z  C4   C3   aromatic  1.399  0.020  1.399
 A7Z  C1   OZ   single    1.348  0.020  1.348
 A7Z  C1   C2   aromatic  1.395  0.020  1.395
 A7Z  C2   C3   aromatic  1.390  0.020  1.390
 A7Z  C3   C7   single    1.465  0.020  1.465
 A7Z  N1   C7   aromatic  1.367  0.020  1.367
 A7Z  N1   C12  aromatic  1.303  0.020  1.303
 A7Z  C7   C8   aromatic  1.377  0.020  1.377
 A7Z  C12  NZ   aromatic  1.350  0.020  1.350
 A7Z  C8   NZ   aromatic  1.374  0.020  1.374
 A7Z  C8   C13  single    1.466  0.020  1.466
 A7Z  NZ   C9   single    1.449  0.020  1.449
 A7Z  C24  C13  aromatic  1.394  0.020  1.394
 A7Z  C24  C23  aromatic  1.386  0.020  1.386
 A7Z  C13  C14  aromatic  1.395  0.020  1.395
 A7Z  C23  C16  aromatic  1.381  0.020  1.381
 A7Z  C14  C15  aromatic  1.385  0.020  1.385
 A7Z  C9   C10  single    1.459  0.020  1.459
 A7Z  C16  C15  aromatic  1.382  0.020  1.382
 A7Z  C16  O1   single    1.402  0.020  1.402
 A7Z  C10  C11  triple    1.201  0.020  1.201
 A7Z  O1   S    single    1.583  0.020  1.583
 A7Z  O2   S    deloc     1.428  0.020  1.428
 A7Z  S    O3   deloc     1.425  0.020  1.425
 A7Z  C15  H3   single    0.929  0.020  1.085
 A7Z  C14  H4   single    0.929  0.020  1.085
 A7Z  C23  H5   single    0.929  0.020  1.085
 A7Z  C24  H6   single    0.929  0.020  1.085
 A7Z  C9   H7   single    0.939  0.020  1.096
 A7Z  C9   H8   single    0.939  0.020  1.096
 A7Z  C11  H9   single    0.913  0.020  1.066
 A7Z  C12  H10  single    0.929  0.020  1.085
 A7Z  C2   H11  single    0.929  0.020  1.085
 A7Z  C4   H12  single    0.929  0.020  1.085
 A7Z  C5   H13  single    0.929  0.020  1.085
 A7Z  C6   H14  single    0.929  0.020  1.085
 A7Z  CZ   H15  single    0.939  0.020  1.096
 A7Z  CZ   H16  single    0.939  0.020  1.096
 A7Z  CZ   H17  single    0.939  0.020  1.096
 A7Z  S    F1   single    1.585  0.020  1.585

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
 A7Z  F1   S    O1    98.78  3.000
 A7Z  F1   S    O3   107.10  3.000
 A7Z  O1   S    O3   106.41  3.000
 A7Z  F1   S    O2   106.05  3.000
 A7Z  O3   S    O2   123.81  3.000
 A7Z  O1   S    O2   111.75  3.000
 A7Z  C16  O1   S    119.24  3.000
 A7Z  C23  C16  C15  122.38  3.000
 A7Z  C15  C16  O1   118.73  3.000
 A7Z  C23  C16  O1   118.84  3.000
 A7Z  H3   C15  C14  120.36  3.000
 A7Z  H3   C15  C16  121.23  3.000
 A7Z  C14  C15  C16  118.39  3.000
 A7Z  H4   C14  C13  119.79  3.000
 A7Z  H4   C14  C15  119.31  3.000
 A7Z  C13  C14  C15  120.90  3.000
 A7Z  H5   C23  C24  120.50  3.000
 A7Z  H5   C23  C16  120.97  3.000
 A7Z  C24  C23  C16  118.52  3.000
 A7Z  H6   C24  C13  120.45  3.000
 A7Z  H6   C24  C23  118.82  3.000
 A7Z  C13  C24  C23  120.72  3.000
 A7Z  C8   C13  C24  121.74  3.000
 A7Z  C24  C13  C14  119.09  3.000
 A7Z  C8   C13  C14  119.17  3.000
 A7Z  C7   C8   NZ   105.09  3.000
 A7Z  NZ   C8   C13  123.41  3.000
 A7Z  C7   C8   C13  131.37  3.000
 A7Z  C12  NZ   C9   125.30  3.000
 A7Z  C9   NZ   C8   127.45  3.000
 A7Z  C12  NZ   C8   107.25  3.000
 A7Z  H8   C9   H7   106.51  3.000
 A7Z  H8   C9   C10  110.27  3.000
 A7Z  H7   C9   C10  109.95  3.000
 A7Z  H8   C9   NZ   109.10  3.000
 A7Z  H7   C9   NZ   108.33  3.000
 A7Z  C10  C9   NZ   112.47  3.000
 A7Z  C11  C10  C9   180.00  3.000
 A7Z  H9   C11  C10  180.00  3.000
 A7Z  H10  C12  N1   126.02  3.000
 A7Z  H10  C12  NZ   122.11  3.000
 A7Z  N1   C12  NZ   111.87  3.000
 A7Z  C7   N1   C12  106.00  3.000
 A7Z  C3   C7   N1   121.29  3.000
 A7Z  N1   C7   C8   109.80  3.000
 A7Z  C3   C7   C8   128.91  3.000
 A7Z  C4   C3   C2   119.10  3.000
 A7Z  C2   C3   C7   119.15  3.000
 A7Z  C4   C3   C7   121.75  3.000
 A7Z  H11  C2   C1   119.14  3.000
 A7Z  H11  C2   C3   119.94  3.000
 A7Z  C1   C2   C3   120.92  3.000
 A7Z  H12  C4   C5   119.62  3.000
 A7Z  H12  C4   C3   120.66  3.000
 A7Z  C5   C4   C3   119.71  3.000
 A7Z  H13  C5   C6   119.00  3.000
 A7Z  H13  C5   C4   119.55  3.000
 A7Z  C6   C5   C4   121.44  3.000
 A7Z  H14  C6   C1   121.80  3.000
 A7Z  H14  C6   C5   119.20  3.000
 A7Z  C1   C6   C5   119.00  3.000
 A7Z  OZ   C1   C6   124.27  3.000
 A7Z  OZ   C1   C2   115.90  3.000
 A7Z  C6   C1   C2   119.83  3.000
 A7Z  CZ   OZ   C1   118.48  3.000
 A7Z  H17  CZ   H16  108.67  3.000
 A7Z  H17  CZ   H15  108.71  3.000
 A7Z  H16  CZ   H15  108.70  3.000
 A7Z  H17  CZ   OZ   106.56  3.000
 A7Z  H16  CZ   OZ   112.06  3.000
 A7Z  H15  CZ   OZ   112.02  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
 A7Z  CONST_01  C13  C24  C23  C16    0.00   0.0  0
 A7Z  CONST_02  C13  C14  C15  C16    0.00   0.0  0
 A7Z  CONST_03  C8   C13  C14  C15  180.00   0.0  0
 A7Z  CONST_04  C24  C13  C14  C15    0.00   0.0  0
 A7Z  CONST_05  C24  C23  C16  C15    0.00   0.0  0
 A7Z  CONST_08  C23  C24  C13  C14    0.00   0.0  0
 A7Z  CONST_09  C23  C16  C15  C14    0.00   0.0  0
 A7Z  CONST_10  C8   C13  C24  C23  180.00   0.0  0
 A7Z  CONST_13  C3   C7   C8   C13    0.00   0.0  0
 A7Z  CONST_14  N1   C7   C8   C13  180.00   0.0  0
 A7Z  CONST_15  C12  NZ   C8   C13  180.00   0.0  0
 A7Z  CONST_18  C12  N1   C7   C8     0.00   0.0  0
 A7Z  CONST_19  N1   C12  NZ   C8     0.00   0.0  0
 A7Z  CONST_20  C7   N1   C12  NZ     0.00   0.0  0
 A7Z  CONST_21  C3   C7   C8   NZ   180.00   0.0  0
 A7Z  CONST_22  N1   C7   C8   NZ     0.00   0.0  0
 A7Z  CONST_23  C3   C7   N1   C12  180.00   0.0  0
 A7Z  CONST_24  C7   C8   NZ   C12    0.00   0.0  0
 A7Z  CONST_27  C5   C4   C3   C7   180.00   0.0  0
 A7Z  CONST_28  C1   C2   C3   C7   180.00   0.0  0
 A7Z  CONST_29  C6   C5   C4   C3     0.00   0.0  0
 A7Z  CONST_30  C6   C1   C2   C3     0.00   0.0  0
 A7Z  CONST_31  C5   C6   C1   C2     0.00   0.0  0
 A7Z  CONST_32  C5   C4   C3   C2     0.00   0.0  0
 A7Z  CONST_33  C1   C6   C5   C4     0.00   0.0  0
 A7Z  CONST_34  C1   C2   C3   C4     0.00   0.0  0
 A7Z  CONST_35  C24  C23  C16  O1   180.00   0.0  0
 A7Z  CONST_36  C14  C15  C16  O1   180.00   0.0  0
 A7Z  CONST_37  C9   NZ   C8   C13    0.00   0.0  0
 A7Z  CONST_38  N1   C12  NZ   C9   180.00   0.0  0
 A7Z  CONST_39  C7   C8   NZ   C9   180.00   0.0  0
 A7Z  CONST_40  OZ   C1   C2   C3   180.00   0.0  0
 A7Z  CONST_41  OZ   C1   C6   C5   180.00   0.0  0
 A7Z  CONST_42  H6   C24  C23  C16  180.00   0.0  0
 A7Z  CONST_43  H4   C14  C15  C16  180.00   0.0  0
 A7Z  CONST_44  H5   C23  C16  C15  180.00   0.0  0
 A7Z  CONST_45  H3   C15  C16  C23  180.00   0.0  0
 A7Z  CONST_46  H10  C12  NZ   C8   180.00   0.0  0
 A7Z  CONST_47  H12  C4   C3   C7     0.00   0.0  0
 A7Z  CONST_48  H11  C2   C3   C7     0.00   0.0  0
 A7Z  CONST_49  H13  C5   C4   C3   180.00   0.0  0
 A7Z  CONST_50  H14  C6   C1   C2   180.00   0.0  0
 A7Z  Var_01    C23  C16  O1   S    -89.73  30.0  2
 A7Z  Var_02    C10  C9   NZ   C8    90.58  30.0  2
 A7Z  Var_03    F1   S    O1   C16  -73.04  30.0  3
 A7Z  Var_04    H15  CZ   OZ   C1   -61.54  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
 A7Z  plan-1  C13  0.020
 A7Z  plan-1  C8   0.020
 A7Z  plan-1  NZ   0.020
 A7Z  plan-1  C9   0.020
 A7Z  plan-1  C12  0.020
 A7Z  plan-1  N1   0.020
 A7Z  plan-1  C7   0.020
 A7Z  plan-1  C3   0.020
 A7Z  plan-1  H10  0.020
 A7Z  plan-2  O1   0.020
 A7Z  plan-2  C16  0.020
 A7Z  plan-2  C15  0.020
 A7Z  plan-2  C14  0.020
 A7Z  plan-2  C23  0.020
 A7Z  plan-2  C24  0.020
 A7Z  plan-2  C13  0.020
 A7Z  plan-2  C8   0.020
 A7Z  plan-2  H3   0.020
 A7Z  plan-2  H4   0.020
 A7Z  plan-2  H5   0.020
 A7Z  plan-2  H6   0.020
 A7Z  plan-3  C7   0.020
 A7Z  plan-3  C3   0.020
 A7Z  plan-3  C2   0.020
 A7Z  plan-3  C4   0.020
 A7Z  plan-3  C5   0.020
 A7Z  plan-3  C6   0.020
 A7Z  plan-3  C1   0.020
 A7Z  plan-3  OZ   0.020
 A7Z  plan-3  H11  0.020
 A7Z  plan-3  H12  0.020
 A7Z  plan-3  H13  0.020
 A7Z  plan-3  H14  0.020

