# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:01:21 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(2-hydroxyphenyl)benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1O)c2ccccc2O
#
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
 WBP  WBP  3-(2-hydroxyphenyl)benzene-1,2-diol  ligand  25  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WBP
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
 WBP  OB2  O  OH1   0  -0.621  49.3070  -2.9304  22.8500
 WBP  CB2  C  CR6   0   0.323  50.0337  -2.3074  21.9011
 WBP  CB3  C  CR16  0  -0.335  50.9092  -3.0874  21.1490
 WBP  CB4  C  CR16  0  -0.252  51.6980  -2.5022  20.1717
 WBP  CB5  C  CR16  0  -0.272  51.6294  -1.1348  19.9378
 WBP  CB6  C  CR16  0  -0.279  50.7541  -0.3641  20.6887
 WBP  CB1  C  CR6   0  -0.022  49.9439  -0.9306  21.6688
 WBP  CA1  C  CR6   0  -0.130  49.0252  -0.0804  22.4625
 WBP  CA6  C  CR16  0  -0.291  49.5282   0.8631  23.3617
 WBP  CA5  C  CR16  0  -0.262  48.6745   1.6905  24.0677
 WBP  CA4  C  CR16  0  -0.377  47.2993   1.5864  23.8871
 WBP  CA3  C  CR6   0   0.270  46.7847   0.6573  22.9995
 WBP  OA3  O  OH1   0  -0.646  45.4650   0.4901  22.7560
 WBP  CA2  C  CR6   0   0.269  47.6479  -0.1802  22.2785
 WBP  OA2  O  OH1   0  -0.617  47.1740  -1.0761  21.3893
 WBP  H1   H  HOH1  0   0.474  48.8060  -2.2908  23.3710
 WBP  H2   H  HCR6  0   0.261  50.9694  -4.1517  21.3404
 WBP  H3   H  HCR6  0   0.257  52.3744  -3.1208  19.5960
 WBP  H4   H  HCR6  0   0.252  52.2452  -0.6735  19.1774
 WBP  H5   H  HCR6  0   0.254  50.6853   0.7018  20.5098
 WBP  H6   H  HCR6  0   0.252  50.5990   0.9346  23.5029
 WBP  H7   H  HCR6  0   0.258  49.0707   2.4183  24.7629
 WBP  H8   H  HCR6  0   0.276  46.6252   2.2319  24.4383
 WBP  H9   H  HOH1  0   0.483  44.9416   1.1497  23.2245
 WBP  H10  H  HOH1  0   0.475  46.2098  -1.0504  21.3685

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
 WBP  CB5  CB4  aromatic  1.389  0.020  1.389
 WBP  CB5  CB6  aromatic  1.387  0.020  1.387
 WBP  CB4  CB3  aromatic  1.386  0.020  1.386
 WBP  CB6  CB1  aromatic  1.392  0.020  1.392
 WBP  CB3  CB2  aromatic  1.393  0.020  1.393
 WBP  OA2  CA2  single    1.348  0.020  1.348
 WBP  CB1  CB2  aromatic  1.399  0.020  1.399
 WBP  CB1  CA1  single    1.482  0.020  1.482
 WBP  CB2  OB2  single    1.348  0.020  1.348
 WBP  CA2  CA1  aromatic  1.393  0.020  1.393
 WBP  CA2  CA3  aromatic  1.402  0.020  1.402
 WBP  CA1  CA6  aromatic  1.397  0.020  1.397
 WBP  OA3  CA3  single    1.352  0.020  1.352
 WBP  CA3  CA4  aromatic  1.384  0.020  1.384
 WBP  CA6  CA5  aromatic  1.383  0.020  1.383
 WBP  CA4  CA5  aromatic  1.391  0.020  1.391
 WBP  OB2  H1   single    0.850  0.020  0.980
 WBP  CB3  H2   single    0.930  0.020  1.080
 WBP  CB4  H3   single    0.930  0.020  1.080
 WBP  CB5  H4   single    0.930  0.020  1.080
 WBP  CB6  H5   single    0.930  0.020  1.080
 WBP  CA6  H6   single    0.930  0.020  1.080
 WBP  CA5  H7   single    0.930  0.020  1.080
 WBP  CA4  H8   single    0.930  0.020  1.080
 WBP  OA3  H9   single    0.850  0.020  0.980
 WBP  OA2  H10  single    0.850  0.020  0.980

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
 WBP  H1   OB2  CB2  110.71  3.000
 WBP  CB1  CB2  CB3  120.11  3.000
 WBP  CB1  CB2  OB2  122.49  3.000
 WBP  CB3  CB2  OB2  117.40  3.000
 WBP  H2   CB3  CB4  120.53  3.000
 WBP  H2   CB3  CB2  119.32  3.000
 WBP  CB4  CB3  CB2  120.15  3.000
 WBP  H3   CB4  CB5  120.26  3.000
 WBP  H3   CB4  CB3  119.32  3.000
 WBP  CB5  CB4  CB3  120.42  3.000
 WBP  H4   CB5  CB6  120.19  3.000
 WBP  H4   CB5  CB4  120.67  3.000
 WBP  CB6  CB5  CB4  119.15  3.000
 WBP  H5   CB6  CB1  118.67  3.000
 WBP  H5   CB6  CB5  119.84  3.000
 WBP  CB1  CB6  CB5  121.49  3.000
 WBP  CA1  CB1  CB6  120.29  3.000
 WBP  CA1  CB1  CB2  121.02  3.000
 WBP  CB6  CB1  CB2  118.68  3.000
 WBP  CA2  CA1  CA6  119.30  3.000
 WBP  CA6  CA1  CB1  120.59  3.000
 WBP  CA2  CA1  CB1  120.07  3.000
 WBP  H6   CA6  CA5  120.31  3.000
 WBP  H6   CA6  CA1  119.00  3.000
 WBP  CA5  CA6  CA1  120.69  3.000
 WBP  H7   CA5  CA4  119.73  3.000
 WBP  H7   CA5  CA6  120.31  3.000
 WBP  CA4  CA5  CA6  119.96  3.000
 WBP  H8   CA4  CA3  119.64  3.000
 WBP  H8   CA4  CA5  120.28  3.000
 WBP  CA3  CA4  CA5  120.08  3.000
 WBP  CA2  CA3  OA3  115.74  3.000
 WBP  OA3  CA3  CA4  124.15  3.000
 WBP  CA2  CA3  CA4  120.11  3.000
 WBP  H9   OA3  CA3  110.97  3.000
 WBP  OA2  CA2  CA3  121.31  3.000
 WBP  CA3  CA2  CA1  119.86  3.000
 WBP  OA2  CA2  CA1  118.83  3.000
 WBP  H10  OA2  CA2  110.35  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
 WBP  CONST_01  CB5  CB4  CB3  CB2    0.00  0.0  0
 WBP  CONST_02  CB5  CB6  CB1  CB2    0.00  0.0  0
 WBP  CONST_05  CB6  CB5  CB4  CB3    0.00  0.0  0
 WBP  CONST_06  CB6  CB1  CB2  CB3    0.00  0.0  0
 WBP  CONST_07  CA1  CB1  CB2  CB3  180.00  0.0  0
 WBP  CONST_08  CB1  CB6  CB5  CB4    0.00  0.0  0
 WBP  CONST_09  CB1  CB2  CB3  CB4    0.00  0.0  0
 WBP  CONST_10  CA1  CB1  CB6  CB5  180.00  0.0  0
 WBP  CONST_13  CA3  CA2  CA1  CB1  180.00  0.0  0
 WBP  CONST_14  CA5  CA6  CA1  CB1  180.00  0.0  0
 WBP  CONST_15  CA4  CA3  CA2  CA1    0.00  0.0  0
 WBP  CONST_16  CA4  CA5  CA6  CA1    0.00  0.0  0
 WBP  CONST_17  CA3  CA2  CA1  CA6    0.00  0.0  0
 WBP  CONST_18  CA3  CA4  CA5  CA6    0.00  0.0  0
 WBP  CONST_19  CA2  CA1  CA6  CA5    0.00  0.0  0
 WBP  CONST_20  CA2  CA3  CA4  CA5    0.00  0.0  0
 WBP  CONST_21  CB4  CB3  CB2  OB2  180.00  0.0  0
 WBP  CONST_22  CB6  CB1  CB2  OB2  180.00  0.0  0
 WBP  CONST_23  CA1  CB1  CB2  OB2    0.00  0.0  0
 WBP  CONST_24  OA2  CA2  CA1  CB1    0.00  0.0  0
 WBP  CONST_25  OA3  CA3  CA2  CA1  180.00  0.0  0
 WBP  CONST_26  OA2  CA2  CA1  CA6  180.00  0.0  0
 WBP  CONST_27  OA3  CA3  CA4  CA5  180.00  0.0  0
 WBP  CONST_28  OA2  CA2  CA3  CA4  180.00  0.0  0
 WBP  CONST_29  H3   CB4  CB3  CB2  180.00  0.0  0
 WBP  CONST_30  H5   CB6  CB1  CB2  180.00  0.0  0
 WBP  CONST_31  H4   CB5  CB4  CB3  180.00  0.0  0
 WBP  CONST_32  H2   CB3  CB4  CB5  180.00  0.0  0
 WBP  CONST_33  H6   CA6  CA1  CB1    0.00  0.0  0
 WBP  CONST_34  H7   CA5  CA6  CA1  180.00  0.0  0
 WBP  CONST_35  H8   CA4  CA5  CA6  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
 WBP  plan-1  OB2  0.020
 WBP  plan-1  CB2  0.020
 WBP  plan-1  CB3  0.020
 WBP  plan-1  CB4  0.020
 WBP  plan-1  CB5  0.020
 WBP  plan-1  CB6  0.020
 WBP  plan-1  CB1  0.020
 WBP  plan-1  CA1  0.020
 WBP  plan-1  H2   0.020
 WBP  plan-1  H3   0.020
 WBP  plan-1  H4   0.020
 WBP  plan-1  H5   0.020
 WBP  plan-2  CB1  0.020
 WBP  plan-2  CA1  0.020
 WBP  plan-2  CA6  0.020
 WBP  plan-2  CA5  0.020
 WBP  plan-2  CA4  0.020
 WBP  plan-2  CA3  0.020
 WBP  plan-2  OA3  0.020
 WBP  plan-2  CA2  0.020
 WBP  plan-2  OA2  0.020
 WBP  plan-2  H6   0.020
 WBP  plan-2  H7   0.020
 WBP  plan-2  H8   0.020

