# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:30:16 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-methanoyl-2-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(C=O)c1O
#
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
 7ZS  7ZS  '3-methanoyl-2-oxidanyl-benzoic acid'  ligand  18  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7ZS
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
 7ZS  C   C  C     0   0.608   2.0692  -0.5440   0.0337
 7ZS  O   O  O     0  -0.484   2.0509  -1.7645   0.0853
 7ZS  C1  C  CR6   0  -0.231   0.8476   0.2730   0.0149
 7ZS  C2  C  CR16  0  -0.249   0.9032   1.6669  -0.0358
 7ZS  C3  C  CR16  0  -0.257  -0.2486   2.4298  -0.0548
 7ZS  C4  C  CR16  0  -0.263  -1.4749   1.7871  -0.0260
 7ZS  C5  C  CR6   0  -0.106  -1.5786   0.4001   0.0227
 7ZS  C6  C  CR6   0   0.382  -0.4045  -0.3806   0.0471
 7ZS  C7  C  C1    0   0.126  -2.9352  -0.1593   0.0410
 7ZS  O1  O  OH1   0  -0.578   3.1875   0.1454  -0.0122
 7ZS  O2  O  OH1   0  -0.589  -0.5090  -1.6941   0.1007
 7ZS  H1  H  HCR6  0   0.286   1.8635   2.1635  -0.0598
 7ZS  H2  H  HCR6  0   0.274  -0.1908   3.5078  -0.0919
 7ZS  H3  H  HCR6  0   0.283  -2.3855   2.3751  -0.0428
 7ZS  H4  H  H     0   0.193  -3.7163   0.6232   0.0300
 7ZS  H7  H  HOH1  0   0.497   3.9532  -0.4491   0.0026
 7ZS  H8  H  HOH1  0   0.485   0.4021  -2.0699   0.1135
 7ZS  O3  O  O     0  -0.378  -3.2412  -1.3279   0.0620

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
 7ZS  O   C   double    1.222  0.020  1.222
 7ZS  C2  C3  aromatic  1.382  0.020  1.382
 7ZS  C2  C1  aromatic  1.396  0.020  1.396
 7ZS  C3  C4  aromatic  1.385  0.020  1.385
 7ZS  C   C1  single    1.470  0.020  1.470
 7ZS  C   O1  single    1.315  0.020  1.315
 7ZS  C1  C6  aromatic  1.413  0.020  1.413
 7ZS  C4  C5  aromatic  1.392  0.020  1.392
 7ZS  C6  C5  aromatic  1.410  0.020  1.410
 7ZS  C6  O2  single    1.319  0.020  1.319
 7ZS  C5  C7  single    1.468  0.020  1.468
 7ZS  C2  H1  single    0.930  0.020  1.080
 7ZS  C3  H2  single    0.930  0.020  1.080
 7ZS  C4  H3  single    0.930  0.020  1.080
 7ZS  C7  H4  single    0.930  0.020  1.080
 7ZS  O1  H7  single    0.850  0.020  0.980
 7ZS  O2  H8  single    0.850  0.020  0.980
 7ZS  C7  O3  double    1.208  0.020  1.208

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
 7ZS  O1  C   C1  114.53  3.000
 7ZS  O1  C   O   122.56  3.000
 7ZS  C1  C   O   122.92  3.000
 7ZS  C6  C1  C2  119.87  3.000
 7ZS  C6  C1  C   118.63  3.000
 7ZS  C2  C1  C   121.49  3.000
 7ZS  H1  C2  C3  119.11  3.000
 7ZS  H1  C2  C1  119.65  3.000
 7ZS  C3  C2  C1  121.24  3.000
 7ZS  H2  C3  C4  120.75  3.000
 7ZS  H2  C3  C2  120.46  3.000
 7ZS  C4  C3  C2  118.79  3.000
 7ZS  H3  C4  C5  118.59  3.000
 7ZS  H3  C4  C3  119.45  3.000
 7ZS  C5  C4  C3  121.95  3.000
 7ZS  C7  C5  C6  123.95  3.000
 7ZS  C7  C5  C4  116.69  3.000
 7ZS  C6  C5  C4  119.36  3.000
 7ZS  O2  C6  C5  119.09  3.000
 7ZS  O2  C6  C1  122.14  3.000
 7ZS  C5  C6  C1  118.78  3.000
 7ZS  O3  C7  H4  120.38  3.000
 7ZS  O3  C7  C5  127.09  3.000
 7ZS  H4  C7  C5  112.53  3.000
 7ZS  H7  O1  C   110.47  3.000
 7ZS  H8  O2  C6  107.88  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
 7ZS  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 7ZS  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 7ZS  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 7ZS  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 7ZS  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 7ZS  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 7ZS  CONST_07  C3  C2  C1  C   180.00   0.0  0
 7ZS  CONST_08  C5  C6  C1  C   180.00   0.0  0
 7ZS  CONST_09  C7  C5  C6  C1  180.00   0.0  0
 7ZS  CONST_10  O2  C6  C1  C2  180.00   0.0  0
 7ZS  CONST_11  C7  C5  C4  C3  180.00   0.0  0
 7ZS  CONST_12  O2  C6  C5  C4  180.00   0.0  0
 7ZS  CONST_13  H2  C3  C2  C1  180.00   0.0  0
 7ZS  CONST_14  H3  C4  C3  C2  180.00   0.0  0
 7ZS  CONST_15  H1  C2  C3  C4  180.00   0.0  0
 7ZS  CONST_16  H7  O1  C   C1  180.00   0.0  0
 7ZS  Var_01    C2  C1  C   O   179.58  30.0  2
 7ZS  Var_02    O3  C7  C5  C4  178.83  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
 7ZS  plan-1  C   0.020
 7ZS  plan-1  C1  0.020
 7ZS  plan-1  C2  0.020
 7ZS  plan-1  C3  0.020
 7ZS  plan-1  C4  0.020
 7ZS  plan-1  C5  0.020
 7ZS  plan-1  C6  0.020
 7ZS  plan-1  C7  0.020
 7ZS  plan-1  O2  0.020
 7ZS  plan-1  H1  0.020
 7ZS  plan-1  H2  0.020
 7ZS  plan-1  H3  0.020
 7ZS  plan-2  C   0.020
 7ZS  plan-2  O   0.020
 7ZS  plan-2  C1  0.020
 7ZS  plan-2  O1  0.020
 7ZS  plan-2  H7  0.020
 7ZS  plan-3  C5  0.020
 7ZS  plan-3  C7  0.020
 7ZS  plan-3  H4  0.020
 7ZS  plan-3  O3  0.020

