# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:03:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-methoxy-4,5-bis(oxidanyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(O)c1O)C(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
 7WR  7WR  '3-methoxy-4,5-bis(oxidanyl)benzoic acid'  ligand  21  13  .  2021-08-05  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WR
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
 7WR  C01  C  CH3   0  -0.431   1.6557   2.9878   0.0576
 7WR  C03  C  CR6   0   0.288   1.0418   0.6975  -0.0779
 7WR  C04  C  CR16  0  -0.435  -0.3143   0.9565   0.0142
 7WR  C05  C  CR6   0  -0.008  -1.2233  -0.1014  -0.0241
 7WR  C06  C  CR16  0  -0.412  -0.7757  -1.4134  -0.1407
 7WR  C07  C  CR6   0   0.389   0.5847  -1.6726  -0.2249
 7WR  C09  C  CR6   0   0.213   1.4986  -0.6194  -0.2063
 7WR  C11  C  C     0   0.534  -2.6621   0.2260   0.0687
 7WR  O02  O  O2    0  -0.519   2.0193   1.6252  -0.0589
 7WR  O08  O  OH1   0  -0.657   0.9974  -2.9511  -0.3361
 7WR  O10  O  OH1   0  -0.643   2.8020  -0.9335  -0.3165
 7WR  O12  O  O     0  -0.499  -3.0944   1.3466   0.2140
 7WR  O13  O  OH1   0  -0.633  -3.4474  -0.8399  -0.0297
 7WR  H1   H  HCH3  0   0.275   2.5808   3.5575   0.0346
 7WR  H2   H  HCH3  0   0.276   1.0214   3.3085  -0.7722
 7WR  H3   H  HCH3  0   0.248   1.1378   3.1887   0.9985
 7WR  H4   H  HCR6  0   0.283  -0.6801   1.9692   0.1123
 7WR  H5   H  HCR6  0   0.281  -1.4622  -2.2486  -0.1613
 7WR  H6   H  HOH1  0   0.462   1.9569  -3.0085  -0.2534
 7WR  H7   H  HOH1  0   0.483   3.3546  -0.1486  -0.2094
 7WR  H8   H  HOH1  0   0.503  -4.3760  -0.5716   0.0350

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
 7WR  O08  C07  single    1.348  0.020  1.348
 7WR  C07  C06  aromatic  1.387  0.020  1.387
 7WR  C07  C09  aromatic  1.395  0.020  1.395
 7WR  C06  C05  aromatic  1.391  0.020  1.391
 7WR  O12  C11  double    1.210  0.020  1.210
 7WR  O10  C09  single    1.345  0.020  1.345
 7WR  C09  C03  aromatic  1.400  0.020  1.400
 7WR  C05  C11  single    1.479  0.020  1.479
 7WR  C05  C04  aromatic  1.395  0.020  1.395
 7WR  C11  O13  single    1.328  0.020  1.328
 7WR  C03  C04  aromatic  1.384  0.020  1.384
 7WR  C03  O02  single    1.348  0.020  1.348
 7WR  C01  O02  single    1.415  0.020  1.415
 7WR  C01  H1   single    0.970  0.020  1.090
 7WR  C01  H2   single    0.970  0.020  1.090
 7WR  C01  H3   single    0.970  0.020  1.090
 7WR  C04  H4   single    0.930  0.020  1.080
 7WR  C06  H5   single    0.930  0.020  1.080
 7WR  O08  H6   single    0.850  0.020  0.980
 7WR  O10  H7   single    0.850  0.020  0.980
 7WR  O13  H8   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
 7WR  H3   C01  H2   108.96  3.000
 7WR  H3   C01  H1   108.98  3.000
 7WR  H2   C01  H1   108.93  3.000
 7WR  H3   C01  O02  111.70  3.000
 7WR  H2   C01  O02  111.67  3.000
 7WR  H1   C01  O02  106.51  3.000
 7WR  O02  C03  C09  114.34  3.000
 7WR  O02  C03  C04  125.52  3.000
 7WR  C09  C03  C04  120.14  3.000
 7WR  H4   C04  C05  119.49  3.000
 7WR  H4   C04  C03  120.86  3.000
 7WR  C05  C04  C03  119.65  3.000
 7WR  C11  C05  C06  121.82  3.000
 7WR  C11  C05  C04  117.67  3.000
 7WR  C06  C05  C04  120.52  3.000
 7WR  H5   C06  C07  118.50  3.000
 7WR  H5   C06  C05  121.72  3.000
 7WR  C07  C06  C05  119.79  3.000
 7WR  O08  C07  C09  121.11  3.000
 7WR  C09  C07  C06  120.04  3.000
 7WR  O08  C07  C06  118.84  3.000
 7WR  O10  C09  C07  117.22  3.000
 7WR  O10  C09  C03  122.91  3.000
 7WR  C07  C09  C03  119.86  3.000
 7WR  O13  C11  O12  122.77  3.000
 7WR  O13  C11  C05  113.15  3.000
 7WR  O12  C11  C05  124.08  3.000
 7WR  C03  O02  C01  118.53  3.000
 7WR  H6   O08  C07  110.72  3.000
 7WR  H7   O10  C09  110.82  3.000
 7WR  H8   O13  C11  109.86  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
 7WR  CONST_01  C06  C07  C09  C03     0.00   0.0  0
 7WR  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 7WR  CONST_03  C07  C06  C05  C04     0.00   0.0  0
 7WR  CONST_04  C07  C09  C03  C04     0.00   0.0  0
 7WR  CONST_05  C09  C07  C06  C05     0.00   0.0  0
 7WR  CONST_06  C09  C03  C04  C05     0.00   0.0  0
 7WR  CONST_07  O08  C07  C09  C03   180.00   0.0  0
 7WR  CONST_08  C11  C05  C04  C03   180.00   0.0  0
 7WR  CONST_09  O10  C09  C03  C04   180.00   0.0  0
 7WR  CONST_10  O08  C07  C06  C05   180.00   0.0  0
 7WR  CONST_11  O02  C03  C04  C05   180.00   0.0  0
 7WR  CONST_12  O10  C09  C07  C06   180.00   0.0  0
 7WR  CONST_13  C11  C05  C06  C07   180.00   0.0  0
 7WR  CONST_14  O02  C03  C09  C07   180.00   0.0  0
 7WR  CONST_15  H5   C06  C05  C04   180.00   0.0  0
 7WR  CONST_16  H4   C04  C05  C06   180.00   0.0  0
 7WR  CONST_17  H8   O13  C11  C05   180.00   0.0  0
 7WR  Var_01    C09  C03  O02  C01   179.52  30.0  2
 7WR  Var_02    O12  C11  C05  C04    -2.23  30.0  2
 7WR  Var_03    H1   C01  O02  C03  -178.98  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
 7WR  plan-1  C03  0.020
 7WR  plan-1  C04  0.020
 7WR  plan-1  C05  0.020
 7WR  plan-1  C06  0.020
 7WR  plan-1  C07  0.020
 7WR  plan-1  C09  0.020
 7WR  plan-1  C11  0.020
 7WR  plan-1  O02  0.020
 7WR  plan-1  O08  0.020
 7WR  plan-1  O10  0.020
 7WR  plan-1  H4   0.020
 7WR  plan-1  H5   0.020
 7WR  plan-2  C05  0.020
 7WR  plan-2  C11  0.020
 7WR  plan-2  O12  0.020
 7WR  plan-2  O13  0.020
 7WR  plan-2  H8   0.020

