# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 10:31:41 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: [1,1'-biphenyl]-4,4'-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc(cc1)c2ccc(cc2)[S](O)(=O)=O
#
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
 VBV  VBV  "[1,1'-biphenyl]-4,4'-disulfonic acid"  ligand  28  20  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VBV
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
 VBV  O2   O  OS     0  -0.743  51.6171  -13.0192  -10.9370
 VBV  O3   O  OS    -1  -0.742  56.6041  -15.0587   -0.5751
 VBV  O5   O  OS     0  -0.745  58.5141  -15.4887   -2.0750
 VBV  C7   C  CR16   0  -0.296  54.3611  -13.6134   -3.9713
 VBV  C    C  CR6    0  -0.224  52.4999  -12.3659   -8.5735
 VBV  O    O  OS     0  -0.751  52.0246  -10.6387  -10.4543
 VBV  C1   C  CR16   0  -0.238  52.2253  -11.8401   -7.3168
 VBV  C10  C  CR16   0  -0.237  57.0972  -13.9328   -4.2513
 VBV  C11  C  CR16   0  -0.299  56.3248  -13.5739   -5.3429
 VBV  C2   C  CR16   0  -0.298  53.0256  -12.1691   -6.2361
 VBV  C3   C  CR6    0   0.086  54.1161  -13.0288   -6.3830
 VBV  C4   C  CR16   0  -0.298  54.3874  -13.5372   -7.6532
 VBV  C5   C  CR16   0  -0.241  53.5888  -13.2108   -8.7384
 VBV  C6   C  CR6    0   0.086  54.9438  -13.4047   -5.2210
 VBV  C8   C  CR16   0  -0.244  55.1302  -13.9738   -2.8755
 VBV  C9   C  CR6    0  -0.222  56.5010  -14.1338   -3.0117
 VBV  O1   O  OS    -1  -0.745  50.1105  -11.7898   -9.4241
 VBV  O4   O  OS     0  -0.752  58.1107  -13.2182   -1.2103
 VBV  S    S  S      0   1.410  51.4718  -11.9154   -9.9726
 VBV  S1   S  S      0   1.410  57.5221  -14.5142   -1.5896
 VBV  H1   H  HCR6   0   0.256  53.2894  -13.5170   -3.8509
 VBV  H2   H  HCR6   0   0.263  51.3832  -11.1768   -7.1694
 VBV  H3   H  HCR6   0   0.264  58.1654  -14.0565   -4.3743
 VBV  H4   H  HCR6   0   0.257  56.8087  -13.4059   -6.2970
 VBV  H5   H  HCR6   0   0.257  52.8022  -11.7403   -5.2671
 VBV  H6   H  HCR6   0   0.256  55.2131  -14.2229   -7.7975
 VBV  H7   H  HCR6   0   0.263  53.8093  -13.6376   -9.7075
 VBV  H8   H  HCR6   0   0.264  54.6522  -14.1424   -1.9201

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
 VBV  O2   S    deloc     1.473  0.020  1.473
 VBV  O    S    deloc     1.472  0.020  1.472
 VBV  S    O1   deloc     1.473  0.020  1.473
 VBV  S    C    single    1.794  0.020  1.794
 VBV  C5   C    aromatic  1.388  0.020  1.388
 VBV  C5   C4   aromatic  1.386  0.020  1.386
 VBV  C    C1   aromatic  1.390  0.020  1.390
 VBV  C4   C3   aromatic  1.395  0.020  1.395
 VBV  C1   C2   aromatic  1.384  0.020  1.384
 VBV  C3   C2   aromatic  1.396  0.020  1.396
 VBV  C3   C6   single    1.475  0.020  1.475
 VBV  C11  C6   aromatic  1.397  0.020  1.397
 VBV  C11  C10  aromatic  1.384  0.020  1.384
 VBV  C6   C7   aromatic  1.395  0.020  1.395
 VBV  C10  C9   aromatic  1.390  0.020  1.390
 VBV  C7   C8   aromatic  1.386  0.020  1.386
 VBV  C9   C8   aromatic  1.387  0.020  1.387
 VBV  C9   S1   single    1.792  0.020  1.792
 VBV  O5   S1   deloc     1.473  0.020  1.473
 VBV  S1   O4   deloc     1.473  0.020  1.473
 VBV  S1   O3   deloc     1.473  0.020  1.473
 VBV  C7   H1   single    0.930  0.020  1.080
 VBV  C1   H2   single    0.930  0.020  1.080
 VBV  C10  H3   single    0.930  0.020  1.080
 VBV  C11  H4   single    0.930  0.020  1.080
 VBV  C2   H5   single    0.930  0.020  1.080
 VBV  C4   H6   single    0.930  0.020  1.080
 VBV  C5   H7   single    0.930  0.020  1.080
 VBV  C8   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
 VBV  H1   C7   C8   118.97  3.000
 VBV  H1   C7   C6   119.99  3.000
 VBV  C8   C7   C6   121.02  3.000
 VBV  S    C    C5   120.65  3.000
 VBV  C5   C    C1   119.52  3.000
 VBV  S    C    C1   119.81  3.000
 VBV  H2   C1   C2   119.29  3.000
 VBV  H2   C1   C    120.59  3.000
 VBV  C2   C1   C    120.12  3.000
 VBV  H3   C10  C9   120.53  3.000
 VBV  H3   C10  C11  119.38  3.000
 VBV  C9   C10  C11  120.09  3.000
 VBV  H4   C11  C6   119.99  3.000
 VBV  H4   C11  C10  119.05  3.000
 VBV  C6   C11  C10  120.94  3.000
 VBV  H5   C2   C3   119.94  3.000
 VBV  H5   C2   C1   119.02  3.000
 VBV  C3   C2   C1   121.04  3.000
 VBV  C6   C3   C4   121.01  3.000
 VBV  C6   C3   C2   120.81  3.000
 VBV  C4   C3   C2   118.17  3.000
 VBV  H6   C4   C5   118.95  3.000
 VBV  H6   C4   C3   120.03  3.000
 VBV  C5   C4   C3   120.99  3.000
 VBV  H7   C5   C4   119.40  3.000
 VBV  H7   C5   C    120.44  3.000
 VBV  C4   C5   C    120.15  3.000
 VBV  C3   C6   C11  121.13  3.000
 VBV  C11  C6   C7   118.24  3.000
 VBV  C3   C6   C7   120.63  3.000
 VBV  H8   C8   C9   120.37  3.000
 VBV  H8   C8   C7   119.58  3.000
 VBV  C9   C8   C7   120.05  3.000
 VBV  S1   C9   C8   120.66  3.000
 VBV  S1   C9   C10  119.61  3.000
 VBV  C8   C9   C10  119.66  3.000
 VBV  O1   S    O    113.26  3.000
 VBV  O1   S    C    105.11  3.000
 VBV  O    S    C    104.94  3.000
 VBV  C    S    O2   105.43  3.000
 VBV  O1   S    O2   113.51  3.000
 VBV  O    S    O2   113.49  3.000
 VBV  O4   S1   C9   104.20  3.000
 VBV  O4   S1   O5   113.44  3.000
 VBV  C9   S1   O5   105.24  3.000
 VBV  O4   S1   O3   113.39  3.000
 VBV  O5   S1   O3   113.72  3.000
 VBV  C9   S1   O3   105.67  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
 VBV  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 VBV  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 VBV  CONST_05  C3   C4   C5   C       0.00   0.0  0
 VBV  CONST_06  C3   C2   C1   C       0.00   0.0  0
 VBV  CONST_07  C4   C5   C    C1      0.00   0.0  0
 VBV  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 VBV  CONST_09  C6   C3   C2   C1    180.00   0.0  0
 VBV  CONST_10  C3   C6   C11  C10   180.00   0.0  0
 VBV  CONST_13  C8   C7   C6   C11     0.00   0.0  0
 VBV  CONST_14  C8   C9   C10  C11     0.00   0.0  0
 VBV  CONST_15  C5   C    C1   C2      0.00   0.0  0
 VBV  CONST_16  C5   C4   C3   C2      0.00   0.0  0
 VBV  CONST_17  C8   C7   C6   C3    180.00   0.0  0
 VBV  CONST_18  C6   C3   C4   C5    180.00   0.0  0
 VBV  CONST_19  C9   C10  C11  C6      0.00   0.0  0
 VBV  CONST_20  C9   C8   C7   C6      0.00   0.0  0
 VBV  CONST_21  S1   C9   C8   C7    180.00   0.0  0
 VBV  CONST_22  S1   C9   C10  C11   180.00   0.0  0
 VBV  CONST_23  S    C    C1   C2    180.00   0.0  0
 VBV  CONST_24  S    C    C5   C4    180.00   0.0  0
 VBV  CONST_25  H4   C11  C6   C7    180.00   0.0  0
 VBV  CONST_26  H6   C4   C5   C     180.00   0.0  0
 VBV  CONST_27  H5   C2   C1   C     180.00   0.0  0
 VBV  CONST_28  H7   C5   C    C1    180.00   0.0  0
 VBV  CONST_29  H8   C8   C9   C10   180.00   0.0  0
 VBV  CONST_30  H1   C7   C6   C11   180.00   0.0  0
 VBV  CONST_31  H6   C4   C3   C2    180.00   0.0  0
 VBV  CONST_32  H7   C5   C4   C3    180.00   0.0  0
 VBV  CONST_33  H2   C1   C2   C3    180.00   0.0  0
 VBV  CONST_34  H4   C11  C6   C3      0.00   0.0  0
 VBV  CONST_35  H1   C7   C6   C3      0.00   0.0  0
 VBV  CONST_36  H5   C2   C3   C4    180.00   0.0  0
 VBV  CONST_37  H2   C1   C    C5    180.00   0.0  0
 VBV  CONST_38  H6   C4   C3   C6      0.00   0.0  0
 VBV  CONST_39  H5   C2   C3   C6      0.00   0.0  0
 VBV  CONST_40  H3   C10  C11  C6    180.00   0.0  0
 VBV  CONST_41  H8   C8   C7   C6    180.00   0.0  0
 VBV  CONST_42  H3   C10  C9   C8    180.00   0.0  0
 VBV  CONST_43  H4   C11  C10  C9    180.00   0.0  0
 VBV  CONST_44  H1   C7   C8   C9    180.00   0.0  0
 VBV  Var_01    C5   C    S    O2     25.76  30.0  2
 VBV  Var_02    C1   C    S    O2   -155.80  30.0  2
 VBV  Var_03    C10  C9   S1   O3   -163.29  30.0  3
 VBV  Var_04    C8   C9   S1   O3     19.87  30.0  3
 VBV  Var_05    C10  C9   S1   O5    -42.66  30.0  3
 VBV  Var_06    C8   C9   S1   O5    140.50  30.0  3
 VBV  Var_07    C5   C    S    O     -94.35  30.0  2
 VBV  Var_08    C1   C    S    O      84.10  30.0  2
 VBV  Var_09    O1   S    C    C1    -35.60  30.0  2
 VBV  Var_10    O4   S1   C9   C10    76.96  30.0  2
 VBV  Var_11    O1   S    C    C5    145.96  30.0  2
 VBV  Var_12    O4   S1   C9   C8    -99.88  30.0  2

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
 VBV  plan-1  C7   0.020
 VBV  plan-1  C10  0.020
 VBV  plan-1  C11  0.020
 VBV  plan-1  C3   0.020
 VBV  plan-1  C6   0.020
 VBV  plan-1  C8   0.020
 VBV  plan-1  C9   0.020
 VBV  plan-1  S1   0.020
 VBV  plan-1  H1   0.020
 VBV  plan-1  H3   0.020
 VBV  plan-1  H4   0.020
 VBV  plan-1  H8   0.020
 VBV  plan-2  C    0.020
 VBV  plan-2  C1   0.020
 VBV  plan-2  C2   0.020
 VBV  plan-2  C3   0.020
 VBV  plan-2  C4   0.020
 VBV  plan-2  C5   0.020
 VBV  plan-2  C6   0.020
 VBV  plan-2  S    0.020
 VBV  plan-2  H2   0.020
 VBV  plan-2  H5   0.020
 VBV  plan-2  H6   0.020
 VBV  plan-2  H7   0.020

