# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:47:10 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(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
 7G5  7G5  3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione  ligand  35  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7G5
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
 7G5  C01  C  CR16  0  -0.283  -1.3030  -1.2939   0.7530
 7G5  C02  C  CR16  0  -0.368  -2.3913  -2.1401   0.8672
 7G5  C03  C  CR6   0   0.348  -2.4922  -3.2658   0.0509
 7G5  O01  O  OH1   0  -0.628  -3.5270  -4.1230   0.1170
 7G5  C04  C  CR16  0  -0.323  -1.4807  -3.5336  -0.8685
 7G5  C05  C  CR16  0  -0.295  -0.3951  -2.6814  -0.9676
 7G5  C06  C  CR6   0   0.029  -0.2883  -1.5376  -0.1736
 7G5  C07  C  CR5   0   0.069   0.8824  -0.6583  -0.2910
 7G5  C08  C  CH2   0  -0.661   2.2284  -1.2922  -0.5248
 7G5  S01  S  S     0   1.228   3.3759  -0.0434   0.0768
 7G5  O02  O  OS    0  -0.680   3.5068  -0.1888   1.5244
 7G5  O03  O  OS    0  -0.672   4.5945   0.0246  -0.7233
 7G5  C09  C  CH2   0  -0.644   2.2575   1.3217  -0.2705
 7G5  C10  C  CR5   0   0.052   0.8974   0.6843  -0.1983
 7G5  C11  C  CR6   0   0.005  -0.2716   1.5724  -0.1013
 7G5  C12  C  CR16  0  -0.267  -1.3419   1.4509  -0.9861
 7G5  C13  C  CR16  0  -0.368  -2.4377   2.2930  -0.9087
 7G5  C14  C  CR6   0   0.348  -2.4871   3.2858   0.0681
 7G5  O04  O  OH1   0  -0.628  -3.5250   4.1325   0.1947
 7G5  C15  C  CR16  0  -0.323  -1.4212   3.4261   0.9544
 7G5  C16  C  CR16  0  -0.288  -0.3284   2.5827   0.8593
 7G5  H1   H  HCR6  0   0.261  -1.2395  -0.4367   1.4098
 7G5  H2   H  HCR6  0   0.274  -3.1592  -1.9279   1.6024
 7G5  H3   H  HOH1  0   0.476  -4.1670  -3.8309   0.7759
 7G5  H4   H  HCR6  0   0.266  -1.5451  -4.4096  -1.5014
 7G5  H5   H  HCR6  0   0.257   0.3771  -2.9116  -1.6916
 7G5  H6   H  HCH2  0   0.319   2.3900  -2.2188   0.0274
 7G5  H7   H  HCH2  0   0.322   2.4356  -1.4654  -1.5835
 7G5  H8   H  HCH2  0   0.318   2.4253   2.1157   0.4591
 7G5  H9   H  HCH2  0   0.324   2.4778   1.7084  -1.2683
 7G5  H10  H  HCR6  0   0.257  -1.3194   0.6906  -1.7560
 7G5  H11  H  HCR6  0   0.274  -3.2521   2.1781  -1.6150
 7G5  H12  H  HOH1  0   0.476  -4.2037   3.9380  -0.4614
 7G5  H13  H  HCR6  0   0.267  -1.4513   4.1965   1.7144
 7G5  H14  H  HCR6  0   0.257   0.4839   2.7081   1.5651

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
 7G5  O02  S01  double    1.461  0.020  1.461
 7G5  S01  C09  single    1.799  0.020  1.799
 7G5  S01  O03  double    1.459  0.020  1.459
 7G5  S01  C08  single    1.799  0.020  1.799
 7G5  C09  C10  single    1.504  0.020  1.504
 7G5  C10  C11  single    1.471  0.020  1.471
 7G5  C10  C07  double    1.346  0.020  1.346
 7G5  C12  C11  aromatic  1.394  0.020  1.394
 7G5  C12  C13  aromatic  1.384  0.020  1.384
 7G5  C08  C07  single    1.506  0.020  1.506
 7G5  C11  C16  aromatic  1.395  0.020  1.395
 7G5  C13  C14  aromatic  1.394  0.020  1.394
 7G5  C07  C06  single    1.469  0.020  1.469
 7G5  C16  C15  aromatic  1.384  0.020  1.384
 7G5  C14  C15  aromatic  1.393  0.020  1.393
 7G5  C14  O04  single    1.345  0.020  1.345
 7G5  C06  C05  aromatic  1.396  0.020  1.396
 7G5  C06  C01  aromatic  1.396  0.020  1.396
 7G5  C05  C04  aromatic  1.384  0.020  1.384
 7G5  C01  C02  aromatic  1.383  0.020  1.383
 7G5  C04  C03  aromatic  1.393  0.020  1.393
 7G5  C02  C03  aromatic  1.394  0.020  1.394
 7G5  C03  O01  single    1.345  0.020  1.345
 7G5  C01  H1   single    0.930  0.020  1.080
 7G5  C02  H2   single    0.930  0.020  1.080
 7G5  O01  H3   single    0.850  0.020  0.980
 7G5  C04  H4   single    0.930  0.020  1.080
 7G5  C05  H5   single    0.930  0.020  1.080
 7G5  C08  H6   single    0.970  0.020  1.090
 7G5  C08  H7   single    0.970  0.020  1.090
 7G5  C09  H8   single    0.970  0.020  1.090
 7G5  C09  H9   single    0.970  0.020  1.090
 7G5  C12  H10  single    0.930  0.020  1.080
 7G5  C13  H11  single    0.930  0.020  1.080
 7G5  O04  H12  single    0.850  0.020  0.980
 7G5  C15  H13  single    0.930  0.020  1.080
 7G5  C16  H14  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
 7G5  H1   C01  C06  119.93  3.000
 7G5  H1   C01  C02  118.74  3.000
 7G5  C06  C01  C02  121.33  3.000
 7G5  H2   C02  C03  120.26  3.000
 7G5  H2   C02  C01  119.57  3.000
 7G5  C03  C02  C01  120.16  3.000
 7G5  C04  C03  O01  117.94  3.000
 7G5  O01  C03  C02  122.77  3.000
 7G5  C04  C03  C02  119.29  3.000
 7G5  H3   O01  C03  110.56  3.000
 7G5  H4   C04  C05  120.20  3.000
 7G5  H4   C04  C03  119.89  3.000
 7G5  C05  C04  C03  119.91  3.000
 7G5  H5   C05  C06  119.97  3.000
 7G5  H5   C05  C04  118.44  3.000
 7G5  C06  C05  C04  121.58  3.000
 7G5  C07  C06  C05  120.39  3.000
 7G5  C05  C06  C01  117.71  3.000
 7G5  C07  C06  C01  121.87  3.000
 7G5  C10  C07  C08  114.87  3.000
 7G5  C08  C07  C06  118.21  3.000
 7G5  C10  C07  C06  126.91  3.000
 7G5  H7   C08  H6   109.13  3.000
 7G5  H7   C08  S01  108.24  3.000
 7G5  H6   C08  S01  109.02  3.000
 7G5  H7   C08  C07  112.74  3.000
 7G5  H6   C08  C07  114.29  3.000
 7G5  S01  C08  C07  103.06  3.000
 7G5  C09  S01  O03  112.21  3.000
 7G5  O03  S01  O02  118.24  3.000
 7G5  C09  S01  O02  108.82  3.000
 7G5  O03  S01  C08  112.43  3.000
 7G5  C09  S01  C08   93.77  3.000
 7G5  O02  S01  C08  108.63  3.000
 7G5  H9   C09  H8   108.79  3.000
 7G5  H9   C09  C10  112.10  3.000
 7G5  H8   C09  C10  114.54  3.000
 7G5  H9   C09  S01  108.64  3.000
 7G5  H8   C09  S01  109.12  3.000
 7G5  C10  C09  S01  103.38  3.000
 7G5  C11  C10  C09  117.77  3.000
 7G5  C11  C10  C07  126.72  3.000
 7G5  C09  C10  C07  115.45  3.000
 7G5  C16  C11  C12  117.96  3.000
 7G5  C16  C11  C10  120.99  3.000
 7G5  C12  C11  C10  121.03  3.000
 7G5  H10  C12  C13  118.93  3.000
 7G5  H10  C12  C11  119.79  3.000
 7G5  C13  C12  C11  121.29  3.000
 7G5  H11  C13  C14  120.37  3.000
 7G5  H11  C13  C12  119.59  3.000
 7G5  C14  C13  C12  120.04  3.000
 7G5  C15  C14  O04  117.83  3.000
 7G5  O04  C14  C13  122.79  3.000
 7G5  C15  C14  C13  119.38  3.000
 7G5  H12  O04  C14  110.63  3.000
 7G5  H13  C15  C16  120.27  3.000
 7G5  H13  C15  C14  119.80  3.000
 7G5  C16  C15  C14  119.94  3.000
 7G5  H14  C16  C15  118.48  3.000
 7G5  H14  C16  C11  120.12  3.000
 7G5  C15  C16  C11  121.39  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
 7G5  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 7G5  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 7G5  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 7G5  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 7G5  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 7G5  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 7G5  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 7G5  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 7G5  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 7G5  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 7G5  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 7G5  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 7G5  CONST_13  C07  C06  C01  C02   180.00   0.0  0
 7G5  CONST_14  C07  C06  C05  C04   180.00   0.0  0
 7G5  CONST_15  C13  C12  C11  C10   180.00   0.0  0
 7G5  CONST_16  C15  C16  C11  C10   180.00   0.0  0
 7G5  CONST_17  O01  C03  C02  C01   180.00   0.0  0
 7G5  CONST_18  C05  C04  C03  O01   180.00   0.0  0
 7G5  CONST_19  O04  C14  C13  C12   180.00   0.0  0
 7G5  CONST_20  C16  C15  C14  O04   180.00   0.0  0
 7G5  CONST_21  H5   C05  C06  C01   180.00   0.0  0
 7G5  CONST_22  H4   C04  C03  C02   180.00   0.0  0
 7G5  CONST_23  H1   C01  C02  C03   180.00   0.0  0
 7G5  CONST_24  H2   C02  C03  C04   180.00   0.0  0
 7G5  CONST_25  H10  C12  C11  C10     0.00   0.0  0
 7G5  CONST_26  H14  C16  C11  C10     0.00   0.0  0
 7G5  CONST_27  H11  C13  C12  C11   180.00   0.0  0
 7G5  CONST_28  H13  C15  C16  C11   180.00   0.0  0
 7G5  Var_01    C10  C07  C06  C01   -38.83  30.0  2
 7G5  Var_02    C09  C10  C07  C06   176.20  30.0  1
 7G5  Var_03    S01  C08  C07  C06  -157.00  30.0  1
 7G5  Var_04    S01  C09  C10  C07   -17.83  30.0  1
 7G5  Var_05    C12  C11  C10  C07   -49.35  30.0  2
 7G5  Var_06    C09  S01  C08  C07   -27.78  30.0  1
 7G5  Var_07    C10  C09  S01  C08    26.33  30.0  1

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
 7G5  plan-1  C01  0.020
 7G5  plan-1  C02  0.020
 7G5  plan-1  C03  0.020
 7G5  plan-1  O01  0.020
 7G5  plan-1  C04  0.020
 7G5  plan-1  C05  0.020
 7G5  plan-1  C06  0.020
 7G5  plan-1  C07  0.020
 7G5  plan-1  H1   0.020
 7G5  plan-1  H2   0.020
 7G5  plan-1  H4   0.020
 7G5  plan-1  H5   0.020
 7G5  plan-2  C10  0.020
 7G5  plan-2  C11  0.020
 7G5  plan-2  C12  0.020
 7G5  plan-2  C13  0.020
 7G5  plan-2  C14  0.020
 7G5  plan-2  O04  0.020
 7G5  plan-2  C15  0.020
 7G5  plan-2  C16  0.020
 7G5  plan-2  H10  0.020
 7G5  plan-2  H11  0.020
 7G5  plan-2  H13  0.020
 7G5  plan-2  H14  0.020

