# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:11:28 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  20  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.447   1.6148   2.9944  -0.0548
 7WR  C03  C  CR6    0   0.283   1.0251   0.6942  -0.0727
 7WR  C04  C  CR16   0  -0.362  -0.3357   0.9478   0.0061
 7WR  C05  C  CR6    0  -0.161  -1.2444  -0.1098   0.0194
 7WR  C06  C  CR16   0  -0.348  -0.7771  -1.4150  -0.0490
 7WR  C07  C  CR6    0   0.258   0.5858  -1.6746  -0.1294
 7WR  C09  C  CR6    0   0.170   1.4947  -0.6207  -0.1416
 7WR  C11  C  C      0   0.428  -2.7370   0.1746   0.1120
 7WR  O02  O  O2     0  -0.504   1.9978   1.6349  -0.0912
 7WR  O08  O  OH1    0  -0.702   1.0043  -2.9595  -0.1945
 7WR  O10  O  OH1    0  -0.626   2.8131  -0.9259  -0.2152
 7WR  O12  O  O      0  -0.551  -3.0760   1.3722   0.1802
 7WR  O13  O  OC    -1  -0.644  -3.4994  -0.8124   0.1099
 7WR  H1   H  HCH3   0   0.253   2.5320   3.5767  -0.0955
 7WR  H2   H  HCH3   0   0.232   0.9868   3.2627  -0.9083
 7WR  H3   H  HCH3   0   0.256   1.0806   3.2409   0.8665
 7WR  H4   H  HCR6   0   0.275  -0.7117   1.9598   0.0627
 7WR  H5   H  HCR6   0   0.259  -1.4723  -2.2442  -0.0404
 7WR  H6   H  HOH1   0   0.456   1.9666  -3.0004  -0.2414
 7WR  H7   H  HOH1   0   0.474   3.3423  -0.1220  -0.2812

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    1.353  0.020  1.353
 7WR  C07  C06  aromatic  1.390  0.020  1.390
 7WR  C07  C09  aromatic  1.392  0.020  1.392
 7WR  C06  C05  aromatic  1.388  0.020  1.388
 7WR  O12  C11  deloc     1.247  0.020  1.247
 7WR  O10  C09  single    1.355  0.020  1.355
 7WR  C09  C03  aromatic  1.398  0.020  1.398
 7WR  C05  C11  single    1.522  0.020  1.522
 7WR  C05  C04  aromatic  1.394  0.020  1.394
 7WR  C11  O13  deloc     1.247  0.020  1.247
 7WR  C03  C04  aromatic  1.386  0.020  1.386
 7WR  C03  O02  single    1.353  0.020  1.353
 7WR  C01  O02  single    1.413  0.020  1.413
 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

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   108.79  3.000
 7WR  H3   C01  H1   108.85  3.000
 7WR  H2   C01  H1   108.90  3.000
 7WR  H3   C01  O02  111.79  3.000
 7WR  H2   C01  O02  111.82  3.000
 7WR  H1   C01  O02  106.60  3.000
 7WR  O02  C03  C09  114.31  3.000
 7WR  O02  C03  C04  125.38  3.000
 7WR  C09  C03  C04  120.31  3.000
 7WR  H4   C04  C05  118.87  3.000
 7WR  H4   C04  C03  121.04  3.000
 7WR  C05  C04  C03  120.09  3.000
 7WR  C11  C05  C06  120.58  3.000
 7WR  C11  C05  C04  119.86  3.000
 7WR  C06  C05  C04  119.56  3.000
 7WR  H5   C06  C07  119.17  3.000
 7WR  H5   C06  C05  120.26  3.000
 7WR  C07  C06  C05  120.58  3.000
 7WR  O08  C07  C09  121.11  3.000
 7WR  C09  C07  C06  119.97  3.000
 7WR  O08  C07  C06  118.92  3.000
 7WR  O10  C09  C07  117.73  3.000
 7WR  O10  C09  C03  122.77  3.000
 7WR  C07  C09  C03  119.50  3.000
 7WR  O13  C11  O12  126.45  3.000
 7WR  O13  C11  C05  116.84  3.000
 7WR  O12  C11  C05  116.71  3.000
 7WR  C03  O02  C01  118.27  3.000
 7WR  H6   O08  C07  110.57  3.000
 7WR  H7   O10  C09  110.47  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  Var_01    C09  C03  O02  C01   178.64  30.0  2
 7WR  Var_02    O12  C11  C05  C04    -0.39  30.0  2
 7WR  Var_03    H1   C01  O02  C03  -179.00  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

