# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 20:41:38 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 3-amino-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(C(O)=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
 1CW  1CW  '3-amino-2-hydroxybenzoic acid'  ligand  17  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CW
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
 1CW  O   O  O      0  -0.633  -2.0704  -1.4376   0.1813
 1CW  C5  C  C      0   0.485  -1.9220  -0.1737   0.1413
 1CW  O1  O  OC    -1  -0.555  -2.8445   0.6457   0.1597
 1CW  C4  C  CR6    0  -0.274  -0.4998   0.3181   0.0649
 1CW  C3  C  CR16   0  -0.322  -0.2134   1.6856   0.0227
 1CW  C2  C  CR16   0  -0.276   1.0945   2.1199  -0.0479
 1CW  C1  C  CR16   0  -0.332   2.1374   1.1935  -0.0756
 1CW  C6  C  CR6    0   0.302   0.5479  -0.6090   0.0292
 1CW  O2  O  OH1    0  -0.666   0.3184  -1.9261   0.0658
 1CW  C   C  CR6    0   0.202   1.8881  -0.1719  -0.0410
 1CW  N   N  NH2    0  -0.851   2.9044  -1.1158  -0.1310
 1CW  H2  H  HCR6   0   0.237  -1.0283   2.3963   0.0482
 1CW  H3  H  HCR6   0   0.238   1.3200   3.1782  -0.0781
 1CW  H4  H  HCR6   0   0.248   3.1641   1.5396  -0.1268
 1CW  H5  H  HOH1   0   0.459  -0.7069  -1.9768   0.1238
 1CW  H6  H  HNH2   0   0.369   2.7120  -1.9796   0.3526
 1CW  H7  H  HNH2   0   0.369   3.8123  -0.7631   0.1300

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
 1CW  O2  C6  single    1.337  0.020  1.337
 1CW  N   C   single    1.390  0.020  1.390
 1CW  O   C5  deloc     1.273  0.020  1.273
 1CW  C6  C   aromatic  1.411  0.020  1.411
 1CW  C6  C4  aromatic  1.399  0.020  1.399
 1CW  C   C1  aromatic  1.388  0.020  1.388
 1CW  C5  C4  single    1.507  0.020  1.507
 1CW  C5  O1  deloc     1.234  0.020  1.234
 1CW  C4  C3  aromatic  1.398  0.020  1.398
 1CW  C1  C2  aromatic  1.395  0.020  1.395
 1CW  C3  C2  aromatic  1.380  0.020  1.380
 1CW  C3  H2  single    0.930  0.020  1.080
 1CW  C2  H3  single    0.930  0.020  1.080
 1CW  C1  H4  single    0.930  0.020  1.080
 1CW  O2  H5  single    0.850  0.020  0.980
 1CW  N   H6  single    0.890  0.020  1.040
 1CW  N   H7  single    0.890  0.020  1.040

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
 1CW  C4  C5  O1  119.31  3.000
 1CW  O1  C5  O   124.86  3.000
 1CW  C4  C5  O   115.82  3.000
 1CW  C6  C4  C3  119.60  3.000
 1CW  C3  C4  C5  120.95  3.000
 1CW  C6  C4  C5  119.45  3.000
 1CW  H2  C3  C2  120.56  3.000
 1CW  H2  C3  C4  119.19  3.000
 1CW  C2  C3  C4  120.25  3.000
 1CW  H3  C2  C1  119.53  3.000
 1CW  H3  C2  C3  120.44  3.000
 1CW  C1  C2  C3  120.03  3.000
 1CW  H4  C1  C   119.01  3.000
 1CW  H4  C1  C2  119.77  3.000
 1CW  C   C1  C2  121.22  3.000
 1CW  C   C6  O2  117.99  3.000
 1CW  C   C6  C4  120.46  3.000
 1CW  O2  C6  C4  121.55  3.000
 1CW  H5  O2  C6  102.78  3.000
 1CW  N   C   C6  119.16  3.000
 1CW  C6  C   C1  118.44  3.000
 1CW  N   C   C1  122.34  3.000
 1CW  H7  N   H6  110.32  3.000
 1CW  H7  N   C   113.83  3.000
 1CW  H6  N   C   114.27  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
 1CW  CONST_01  C1  C   C6  C4    0.00   0.0  0
 1CW  CONST_02  C1  C2  C3  C4    0.00   0.0  0
 1CW  CONST_03  C   C6  C4  C3    0.00   0.0  0
 1CW  CONST_04  C   C1  C2  C3    0.00   0.0  0
 1CW  CONST_05  C6  C   C1  C2    0.00   0.0  0
 1CW  CONST_06  C6  C4  C3  C2    0.00   0.0  0
 1CW  CONST_07  C   C6  C4  C5  180.00   0.0  0
 1CW  CONST_08  C2  C3  C4  C5  180.00   0.0  0
 1CW  CONST_09  N   C   C6  C4  180.00   0.0  0
 1CW  CONST_10  O2  C6  C4  C3  180.00   0.0  0
 1CW  CONST_11  N   C   C1  C2  180.00   0.0  0
 1CW  CONST_12  O2  C6  C   C1  180.00   0.0  0
 1CW  CONST_13  H3  C2  C3  C4  180.00   0.0  0
 1CW  CONST_14  H4  C1  C2  C3  180.00   0.0  0
 1CW  CONST_15  H2  C3  C2  C1  180.00   0.0  0
 1CW  Var_01    C6  C4  C5  O     0.64  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
 1CW  plan-1  C5  0.020
 1CW  plan-1  C4  0.020
 1CW  plan-1  C3  0.020
 1CW  plan-1  C2  0.020
 1CW  plan-1  C1  0.020
 1CW  plan-1  C6  0.020
 1CW  plan-1  O2  0.020
 1CW  plan-1  C   0.020
 1CW  plan-1  N   0.020
 1CW  plan-1  H2  0.020
 1CW  plan-1  H3  0.020
 1CW  plan-1  H4  0.020
 1CW  plan-2  C   0.020
 1CW  plan-2  N   0.020
 1CW  plan-2  H6  0.020
 1CW  plan-2  H7  0.020
 1CW  plan-3  O   0.020
 1CW  plan-3  C5  0.020
 1CW  plan-3  O1  0.020
 1CW  plan-3  C4  0.020

