# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 10:37:42 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  17  12  .  2021-08-05  2021-08-05  
;
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   0.335   2.0972  -0.5666   0.1683
 7ZS  O   O  O      0  -0.673   1.9131  -1.7923   0.4107
 7ZS  C1  C  C      0   0.048   0.8374   0.2603   0.0346
 7ZS  C2  C  C1     0  -0.302   0.8821   1.6489   0.0053
 7ZS  C3  C  C1     0  -0.208  -0.2774   2.4153  -0.0276
 7ZS  C4  C  C1     0  -0.328  -1.4998   1.7716  -0.0039
 7ZS  C5  C  C      0   0.002  -1.5925   0.3773   0.0164
 7ZS  C6  C  C      0   0.215  -0.4097  -0.3877  -0.0153
 7ZS  C7  C  C1     0   0.091  -2.9354  -0.1930   0.0770
 7ZS  O1  O  OC    -1  -0.624   3.1982   0.0020   0.1181
 7ZS  O2  O  OH1    0  -0.655  -0.4554  -1.7088  -0.0994
 7ZS  H1  H  H      0   0.270   1.8581   2.1165   0.0197
 7ZS  H2  H  H      0   0.270  -0.2222   3.4948  -0.0553
 7ZS  H3  H  H      0   0.267  -2.4145   2.3538   0.0135
 7ZS  H4  H  H      0   0.216  -3.7213   0.5818   0.1163
 7ZS  H8  H  HOH1   0   0.439   0.5036  -1.9949   0.0502
 7ZS  O3  O  O      0  -0.361  -3.2367  -1.3685   0.1187

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   deloc     1.263  0.020  1.263
 7ZS  C2  C3  aromatic  1.390  0.020  1.390
 7ZS  C2  C1  aromatic  1.390  0.020  1.390
 7ZS  C3  C4  aromatic  1.382  0.020  1.382
 7ZS  C   C1  single    1.513  0.020  1.513
 7ZS  C   O1  deloc     1.240  0.020  1.240
 7ZS  C1  C6  aromatic  1.406  0.020  1.406
 7ZS  C4  C5  aromatic  1.398  0.020  1.398
 7ZS  C6  C5  aromatic  1.409  0.020  1.409
 7ZS  C6  O2  single    1.325  0.020  1.325
 7ZS  C5  C7  single    1.460  0.020  1.460
 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  O2  H8  single    0.850  0.020  0.980
 7ZS  C7  O3  double    1.214  0.020  1.214

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  119.02  3.000
 7ZS  O1  C   O   125.60  3.000
 7ZS  C1  C   O   115.21  3.000
 7ZS  C6  C1  C2  119.22  3.000
 7ZS  C6  C1  C   119.33  3.000
 7ZS  C2  C1  C   121.41  3.000
 7ZS  H1  C2  C3  120.95  3.000
 7ZS  H1  C2  C1  117.42  3.000
 7ZS  C3  C2  C1  121.64  3.000
 7ZS  H2  C3  C4  120.70  3.000
 7ZS  H2  C3  C2  120.56  3.000
 7ZS  C4  C3  C2  118.73  3.000
 7ZS  H3  C4  C5  118.64  3.000
 7ZS  H3  C4  C3  119.77  3.000
 7ZS  C5  C4  C3  121.58  3.000
 7ZS  C7  C5  C6  124.12  3.000
 7ZS  C7  C5  C4  116.83  3.000
 7ZS  C6  C5  C4  119.05  3.000
 7ZS  O2  C6  C5  120.93  3.000
 7ZS  O2  C6  C1  119.50  3.000
 7ZS  C5  C6  C1  119.57  3.000
 7ZS  O3  C7  H4  120.10  3.000
 7ZS  O3  C7  C5  127.42  3.000
 7ZS  H4  C7  C5  112.45  3.000
 7ZS  H8  O2  C6  103.88  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  Var_01    C2  C1  C   O    168.46  30.0  2
 7ZS  Var_02    O3  C7  C5  C4  -179.07  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-3  C5  0.020
 7ZS  plan-3  C7  0.020
 7ZS  plan-3  H4  0.020
 7ZS  plan-3  O3  0.020

