# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:44:05 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: N,3-dihydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1cccc(O)c1
#
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
 069  069  'N,3-dihydroxybenzamide   '  ligand  18  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_069
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
 069  C3  C  CR6   0   0.379  -2.2361   0.3264   0.0102
 069  O3  O  OH1   0  -0.629  -3.2447   1.2080   0.1409
 069  C2  C  CR16  0  -0.408  -0.9091   0.7213  -0.1102
 069  C1  C  CR6   0  -0.037   0.0968  -0.2335  -0.2284
 069  C   C  C     0   0.494   1.4992   0.2603  -0.3815
 069  O   O  O     0  -0.469   1.7617   1.3153  -0.9337
 069  N   N  NH1   0  -0.376   2.4283  -0.5392   0.1683
 069  C6  C  CR16  0  -0.314  -0.2242  -1.5873  -0.2561
 069  C5  C  CR16  0  -0.230  -1.5545  -1.9722  -0.1474
 069  C4  C  CR16  0  -0.331  -2.5589  -1.0304  -0.0097
 069  O2  O  OH1   0  -0.538   3.7493  -0.2989  -0.0446
 069  H3  H  HOH1  0   0.477  -2.9079   2.1111   0.1333
 069  H2  H  HCR6  0   0.277  -0.6549   1.7755  -0.1058
 069  H4  H  HCR6  0   0.272  -3.5941  -1.3369   0.0757
 069  H6  H  HCR6  0   0.262   0.5365  -2.3450  -0.3890
 069  H   H  HNH1  0   0.424   2.2170  -1.4083   0.6360
 069  HA  H  HOH1  0   0.479   4.0539   0.2320   0.7035
 069  H5  H  HCR6  0   0.267  -1.8114  -3.0228  -0.1787

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
 069  C3  O3  single    1.346  0.020  1.346
 069  C3  C2  aromatic  1.390  0.020  1.390
 069  C3  C4  aromatic  1.395  0.020  1.395
 069  C2  C1  aromatic  1.392  0.020  1.392
 069  C1  C   single    1.495  0.020  1.495
 069  C1  C6  aromatic  1.392  0.020  1.392
 069  C   O   double    1.219  0.020  1.219
 069  C   N   single    1.343  0.020  1.343
 069  N   O2  single    1.359  0.020  1.359
 069  C6  C5  aromatic  1.389  0.020  1.389
 069  C5  C4  aromatic  1.384  0.020  1.384
 069  O3  H3  single    0.850  0.020  0.980
 069  C2  H2  single    0.930  0.020  1.080
 069  C4  H4  single    0.930  0.020  1.080
 069  C6  H6  single    0.930  0.020  1.080
 069  N   H   single    0.860  0.020  1.020
 069  O2  HA  single    0.850  0.020  0.980
 069  C5  H5  single    0.930  0.020  1.080

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
 069  C4  C3  C2  119.75  3.000
 069  C4  C3  O3  117.72  3.000
 069  C2  C3  O3  122.53  3.000
 069  H3  O3  C3  110.56  3.000
 069  H2  C2  C1  119.85  3.000
 069  H2  C2  C3  119.98  3.000
 069  C1  C2  C3  120.16  3.000
 069  C6  C1  C   122.40  3.000
 069  C6  C1  C2  120.15  3.000
 069  C   C1  C2  117.40  3.000
 069  N   C   O   123.46  3.000
 069  N   C   C1  114.23  3.000
 069  O   C   C1  122.29  3.000
 069  H   N   O2  115.35  3.000
 069  H   N   C   123.87  3.000
 069  O2  N   C   120.18  3.000
 069  H6  C6  C5  119.27  3.000
 069  H6  C6  C1  121.44  3.000
 069  C5  C6  C1  119.27  3.000
 069  H5  C5  C4  119.43  3.000
 069  H5  C5  C6  119.61  3.000
 069  C4  C5  C6  120.95  3.000
 069  H4  C4  C5  120.60  3.000
 069  H4  C4  C3  119.69  3.000
 069  C5  C4  C3  119.70  3.000
 069  HA  O2  N   106.39  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
 069  CONST_01  C6  C1  C2  C3    0.00   0.0  0
 069  CONST_02  C6  C5  C4  C3    0.00   0.0  0
 069  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 069  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 069  CONST_05  C4  C3  C2  C1    0.00   0.0  0
 069  CONST_06  C4  C5  C6  C1    0.00   0.0  0
 069  CONST_07  C   C1  C2  C3  180.00   0.0  0
 069  CONST_08  C1  C2  C3  O3  180.00   0.0  0
 069  CONST_09  C5  C4  C3  O3  180.00   0.0  0
 069  CONST_10  C5  C6  C1  C   180.00   0.0  0
 069  CONST_11  H5  C5  C4  C3  180.00   0.0  0
 069  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 069  CONST_13  H6  C6  C1  C2  180.00   0.0  0
 069  CONST_14  H2  C2  C1  C6  180.00   0.0  0
 069  CONST_15  O2  N   C   C1  180.00   0.0  0
 069  CONST_16  H   N   C   C1    0.00   0.0  0
 069  CONST_17  O2  N   C   O     0.00   0.0  0
 069  Var_01    O   C   C1  C2  -30.71  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
 069  plan-1  C3  0.020
 069  plan-1  O3  0.020
 069  plan-1  C2  0.020
 069  plan-1  C1  0.020
 069  plan-1  C   0.020
 069  plan-1  C6  0.020
 069  plan-1  C5  0.020
 069  plan-1  C4  0.020
 069  plan-1  H2  0.020
 069  plan-1  H4  0.020
 069  plan-1  H6  0.020
 069  plan-1  H5  0.020
 069  plan-2  C1  0.020
 069  plan-2  C   0.020
 069  plan-2  O   0.020
 069  plan-2  N   0.020
 069  plan-2  O2  0.020
 069  plan-2  H   0.020

