# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 09:06:41 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 6-hydroxypyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(O)n1
#
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
 53B  53B  '6-hydroxypyridine-2-carboxylic acid'  ligand  15  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_53B
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
 53B  C01   C  CR16  0  -0.136  -1.2106   1.7832   0.0051
 53B  C02   C  CR16  0  -0.313   0.1527   1.5036  -0.0265
 53B  C03   C  CR6   0   0.100   0.5325   0.1755   0.0282
 53B  C04   C  C     0   0.529   1.9891  -0.1594  -0.0042
 53B  O05   O  O     0  -0.430   2.8542   0.6808  -0.0526
 53B  O06   O  OH1   0  -0.580   2.2221  -1.4581   0.0259
 53B  N07   N  N     0  -0.436  -0.3291  -0.8348   0.1103
 53B  C08   C  CR6   0   0.464  -1.6135  -0.5598   0.1417
 53B  C09   C  CR16  0  -0.424  -2.1150   0.7478   0.0904
 53B  O10   O  OH1   0  -0.602  -2.4113  -1.6285   0.2270
 53B  H011  H  HCR6  0   0.285  -1.5598   2.8061  -0.0357
 53B  H021  H  HCR6  0   0.279   0.8846   2.2945  -0.0915
 53B  H1    H  HOH1  0   0.488   3.1779  -1.6173   0.0050
 53B  H091  H  HCR6  0   0.292  -3.1807   0.9368   0.1181
 53B  H101  H  HOH1  0   0.484  -3.3387  -1.3650   0.2370

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
 53B  C01  C09   aromatic  1.377  0.020  1.377
 53B  C01  C02   aromatic  1.392  0.020  1.392
 53B  C09  C08   aromatic  1.401  0.020  1.401
 53B  C02  C03   aromatic  1.382  0.020  1.382
 53B  C08  O10   single    1.336  0.020  1.336
 53B  C08  N07   aromatic  1.314  0.020  1.314
 53B  C03  N07   aromatic  1.330  0.020  1.330
 53B  C03  C04   single    1.495  0.020  1.495
 53B  C04  O05   double    1.207  0.020  1.207
 53B  C04  O06   single    1.320  0.020  1.320
 53B  C01  H011  single    0.930  0.020  1.080
 53B  C02  H021  single    0.930  0.020  1.080
 53B  O06  H1    single    0.850  0.020  0.980
 53B  C09  H091  single    0.930  0.020  1.080
 53B  O10  H101  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
 53B  H011  C01  C09  120.08  3.000
 53B  H011  C01  C02  120.35  3.000
 53B  C09   C01  C02  119.57  3.000
 53B  H021  C02  C03  121.33  3.000
 53B  H021  C02  C01  121.21  3.000
 53B  C03   C02  C01  117.46  3.000
 53B  N07   C03  C04  117.53  3.000
 53B  C04   C03  C02  118.82  3.000
 53B  N07   C03  C02  123.65  3.000
 53B  O06   C04  O05  124.01  3.000
 53B  O06   C04  C03  113.08  3.000
 53B  O05   C04  C03  122.91  3.000
 53B  H1    O06  C04  109.59  3.000
 53B  C08   N07  C03  118.41  3.000
 53B  O10   C08  C09  122.34  3.000
 53B  O10   C08  N07  114.69  3.000
 53B  C09   C08  N07  122.97  3.000
 53B  H091  C09  C08  120.94  3.000
 53B  H091  C09  C01  121.11  3.000
 53B  C08   C09  C01  117.95  3.000
 53B  H101  O10  C08  110.87  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
 53B  CONST_01  N07   C08  C09  C01    0.00   0.0  0
 53B  CONST_02  N07   C03  C02  C01    0.00   0.0  0
 53B  CONST_03  C08   C09  C01  C02    0.00   0.0  0
 53B  CONST_04  C08   N07  C03  C02    0.00   0.0  0
 53B  CONST_05  C09   C01  C02  C03    0.00   0.0  0
 53B  CONST_06  C09   C08  N07  C03    0.00   0.0  0
 53B  CONST_07  O10   C08  C09  C01  180.00   0.0  0
 53B  CONST_08  C04   C03  C02  C01  180.00   0.0  0
 53B  CONST_09  O10   C08  N07  C03  180.00   0.0  0
 53B  CONST_10  C08   N07  C03  C04  180.00   0.0  0
 53B  CONST_11  H091  C09  C01  C02  180.00   0.0  0
 53B  CONST_12  H011  C01  C02  C03  180.00   0.0  0
 53B  CONST_13  H021  C02  C03  N07  180.00   0.0  0
 53B  CONST_14  H1    O06  C04  C03  180.00   0.0  0
 53B  Var_01    O05   C04  C03  C02    1.34  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
 53B  plan-1  C01   0.020
 53B  plan-1  C02   0.020
 53B  plan-1  C03   0.020
 53B  plan-1  C04   0.020
 53B  plan-1  N07   0.020
 53B  plan-1  C08   0.020
 53B  plan-1  C09   0.020
 53B  plan-1  O10   0.020
 53B  plan-1  H011  0.020
 53B  plan-1  H021  0.020
 53B  plan-1  H091  0.020
 53B  plan-2  C03   0.020
 53B  plan-2  C04   0.020
 53B  plan-2  O05   0.020
 53B  plan-2  O06   0.020
 53B  plan-2  H1    0.020

