# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 16:54:07 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: dibenzothiophene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1c2ccccc2c3ccccc13
#
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
 83R  83R  'dibenzothiophene         '  ligand  21  13  .  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_83R
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
 83R  C6   C  CR16  0  -0.250  -2.9764  -1.4815   0.0095
 83R  C5   C  CR16  0  -0.340  -1.6123  -1.7074   0.0133
 83R  C4   C  CR56  0  -0.240   1.2334   0.6819   0.0046
 83R  S1   S  S2    0   0.208  -0.0156   1.9007  -0.0039
 83R  C2   C  CR56  0   0.220  -0.7347  -0.6226   0.0090
 83R  C7   C  CR16  0  -0.266  -3.4822  -0.1791   0.0020
 83R  C8   C  CR16  0  -0.279  -2.6306   0.9119  -0.0024
 83R  C9   C  CR16  0  -0.279   2.6028   0.9214   0.0049
 83R  C10  C  CR16  0  -0.266   3.4584  -0.1666   0.0125
 83R  C11  C  CR16  0  -0.250   2.9572  -1.4707   0.0196
 83R  C12  C  CR16  0  -0.340   1.5939  -1.7017   0.0190
 83R  C1   C  CR56  0  -0.240  -1.2603   0.6774   0.0009
 83R  C3   C  CR56  0   0.220   0.7125  -0.6200   0.0114
 83R  H2   H  HCR6  0   0.263  -3.6598  -2.3199   0.0124
 83R  H1   H  HCR6  0   0.254  -1.2310  -2.7210   0.0188
 83R  H3   H  HCR6  0   0.264  -4.5523  -0.0192  -0.0023
 83R  H4   H  HCR6  0   0.271  -3.0234   1.9203  -0.0062
 83R  H5   H  HCR6  0   0.271   2.9919   1.9312  -0.0012
 83R  H6   H  HCR6  0   0.264   4.5279  -0.0029   0.0130
 83R  H7   H  HCR6  0   0.263   3.6435  -2.3068   0.0257
 83R  H8   H  HCR6  0   0.254   1.2163  -2.7167   0.0251

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
 83R  S1   C4   aromatic  1.745  0.020  1.745
 83R  S1   C1   aromatic  1.745  0.020  1.745
 83R  C9   C4   aromatic  1.390  0.020  1.390
 83R  C9   C10  aromatic  1.384  0.020  1.384
 83R  C4   C3   aromatic  1.402  0.020  1.402
 83R  C10  C11  aromatic  1.397  0.020  1.397
 83R  C1   C8   aromatic  1.390  0.020  1.390
 83R  C1   C2   aromatic  1.402  0.020  1.402
 83R  C8   C7   aromatic  1.384  0.020  1.384
 83R  C3   C2   aromatic  1.447  0.020  1.447
 83R  C3   C12  aromatic  1.395  0.020  1.395
 83R  C11  C12  aromatic  1.383  0.020  1.383
 83R  C2   C5   aromatic  1.395  0.020  1.395
 83R  C7   C6   aromatic  1.397  0.020  1.397
 83R  C5   C6   aromatic  1.383  0.020  1.383
 83R  C6   H2   single    0.930  0.020  1.080
 83R  C5   H1   single    0.930  0.020  1.080
 83R  C7   H3   single    0.930  0.020  1.080
 83R  C8   H4   single    0.930  0.020  1.080
 83R  C9   H5   single    0.930  0.020  1.080
 83R  C10  H6   single    0.930  0.020  1.080
 83R  C11  H7   single    0.930  0.020  1.080
 83R  C12  H8   single    0.930  0.020  1.080

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
 83R  H2   C6   C7   119.59  3.000
 83R  H2   C6   C5   119.78  3.000
 83R  C7   C6   C5   120.63  3.000
 83R  H1   C5   C2   120.41  3.000
 83R  H1   C5   C6   120.02  3.000
 83R  C2   C5   C6   119.57  3.000
 83R  C3   C4   C9   121.73  3.000
 83R  C3   C4   S1   112.49  3.000
 83R  C9   C4   S1   125.79  3.000
 83R  C1   S1   C4    91.20  3.000
 83R  C3   C2   C1   111.91  3.000
 83R  C3   C2   C5   129.07  3.000
 83R  C1   C2   C5   119.01  3.000
 83R  H3   C7   C8   119.47  3.000
 83R  H3   C7   C6   119.73  3.000
 83R  C8   C7   C6   120.80  3.000
 83R  H4   C8   C1   120.99  3.000
 83R  H4   C8   C7   120.74  3.000
 83R  C1   C8   C7   118.27  3.000
 83R  H5   C9   C10  120.75  3.000
 83R  H5   C9   C4   120.99  3.000
 83R  C10  C9   C4   118.26  3.000
 83R  H6   C10  C11  119.72  3.000
 83R  H6   C10  C9   119.48  3.000
 83R  C11  C10  C9   120.80  3.000
 83R  H7   C11  C12  119.77  3.000
 83R  H7   C11  C10  119.60  3.000
 83R  C12  C11  C10  120.64  3.000
 83R  H8   C12  C3   120.42  3.000
 83R  H8   C12  C11  120.02  3.000
 83R  C3   C12  C11  119.56  3.000
 83R  C8   C1   C2   121.72  3.000
 83R  C2   C1   S1   112.49  3.000
 83R  C8   C1   S1   125.79  3.000
 83R  C12  C3   C2   129.07  3.000
 83R  C12  C3   C4   119.02  3.000
 83R  C2   C3   C4   111.91  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
 83R  CONST_01  C1   C8   C7   C6     0.00  0.0  0
 83R  CONST_02  C1   C2   C5   C6     0.00  0.0  0
 83R  CONST_03  C3   C2   C5   C6   180.00  0.0  0
 83R  CONST_04  S1   C1   C2   C5   180.00  0.0  0
 83R  CONST_05  C8   C1   C2   C5     0.00  0.0  0
 83R  CONST_06  C4   C3   C2   C5   180.00  0.0  0
 83R  CONST_07  C12  C3   C2   C5     0.00  0.0  0
 83R  CONST_08  C8   C7   C6   C5     0.00  0.0  0
 83R  CONST_09  C8   C1   S1   C4   180.00  0.0  0
 83R  CONST_10  C2   C1   S1   C4     0.00  0.0  0
 83R  CONST_11  C11  C10  C9   C4     0.00  0.0  0
 83R  CONST_12  C1   C2   C3   C4     0.00  0.0  0
 83R  CONST_13  C11  C12  C3   C4     0.00  0.0  0
 83R  CONST_14  C10  C9   C4   S1   180.00  0.0  0
 83R  CONST_15  C2   C3   C4   S1     0.00  0.0  0
 83R  CONST_16  C12  C3   C4   S1   180.00  0.0  0
 83R  CONST_17  C7   C8   C1   S1   180.00  0.0  0
 83R  CONST_18  C3   C2   C1   S1     0.00  0.0  0
 83R  CONST_19  C7   C8   C1   C2     0.00  0.0  0
 83R  CONST_20  C9   C4   C3   C2   180.00  0.0  0
 83R  CONST_21  C11  C12  C3   C2   180.00  0.0  0
 83R  CONST_22  C7   C6   C5   C2     0.00  0.0  0
 83R  CONST_23  C3   C2   C1   C8   180.00  0.0  0
 83R  CONST_24  C1   S1   C4   C9   180.00  0.0  0
 83R  CONST_25  C12  C3   C4   C9     0.00  0.0  0
 83R  CONST_26  C12  C11  C10  C9     0.00  0.0  0
 83R  CONST_27  C3   C4   C9   C10    0.00  0.0  0
 83R  CONST_28  C3   C12  C11  C10    0.00  0.0  0
 83R  CONST_29  C1   C2   C3   C12  180.00  0.0  0
 83R  CONST_30  C3   C4   S1   C1     0.00  0.0  0
 83R  CONST_31  H4   C8   C7   C6   180.00  0.0  0
 83R  CONST_32  H3   C7   C6   C5   180.00  0.0  0
 83R  CONST_33  H6   C10  C9   C4   180.00  0.0  0
 83R  CONST_34  H8   C12  C3   C4   180.00  0.0  0
 83R  CONST_35  H5   C9   C4   S1     0.00  0.0  0
 83R  CONST_36  H2   C6   C5   C2   180.00  0.0  0
 83R  CONST_37  H1   C5   C6   C7   180.00  0.0  0
 83R  CONST_38  H7   C11  C10  C9   180.00  0.0  0

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
 83R  plan-1  C6   0.020
 83R  plan-1  C5   0.020
 83R  plan-1  C4   0.020
 83R  plan-1  S1   0.020
 83R  plan-1  C2   0.020
 83R  plan-1  C7   0.020
 83R  plan-1  C8   0.020
 83R  plan-1  C9   0.020
 83R  plan-1  C10  0.020
 83R  plan-1  C11  0.020
 83R  plan-1  C12  0.020
 83R  plan-1  C1   0.020
 83R  plan-1  C3   0.020
 83R  plan-1  H2   0.020
 83R  plan-1  H1   0.020
 83R  plan-1  H3   0.020
 83R  plan-1  H4   0.020
 83R  plan-1  H5   0.020
 83R  plan-1  H6   0.020
 83R  plan-1  H7   0.020
 83R  plan-1  H8   0.020

