# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:01:20 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-hydroxypyrazine-2,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncc(O)nc1C(O)=O
#
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
 K7A  K7A  '5-hydroxypyrazine-2,3-dicarboxylic acid'  ligand  17  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K7A
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
 K7A  C10  C  CR6   0   0.118  -0.1819   0.4600   0.0352
 K7A  C02  C  C     0   0.489   1.6998  -1.2668   0.0296
 K7A  C04  C  CR6   0   0.135   0.2653  -0.8482   0.1136
 K7A  C06  C  CR16  0  -0.132  -1.8810  -1.5728   0.2883
 K7A  C07  C  CR6   0   0.437  -2.3277  -0.2444   0.1500
 K7A  C11  C  C     0   0.516   0.7755   1.6074   0.0541
 K7A  N05  N  N     0  -0.349  -0.6023  -1.8501   0.2617
 K7A  N09  N  N     0  -0.413  -1.4788   0.7490   0.0445
 K7A  O01  O  OH1   0  -0.580   2.2695  -0.8338  -1.0791
 K7A  O03  O  O     0  -0.419   2.2226  -1.9700   0.8519
 K7A  O08  O  OH1   0  -0.591  -3.6280  -0.0105   0.1404
 K7A  O12  O  OH1   0  -0.571   0.2697   2.6952  -0.4841
 K7A  O13  O  O     0  -0.419   1.8729   1.5162   0.5416
 K7A  H2   H  HCR6  0   0.301  -2.5839  -2.3870   0.4176
 K7A  H3   H  HOH1  0   0.493   3.2019  -1.0997  -1.1105
 K7A  H4   H  HOH1  0   0.497   0.9018   3.4280  -0.4169
 K7A  H1   H  HOH1  0   0.486  -3.7918   0.9384   0.0434

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
 K7A  O08  C07  single    1.321  0.020  1.321
 K7A  O13  C11  double    1.204  0.020  1.204
 K7A  N09  C07  aromatic  1.311  0.020  1.311
 K7A  N09  C10  aromatic  1.329  0.020  1.329
 K7A  O12  C11  single    1.315  0.020  1.315
 K7A  C11  C10  single    1.494  0.020  1.494
 K7A  C07  C06  aromatic  1.408  0.020  1.408
 K7A  C10  C04  aromatic  1.385  0.020  1.385
 K7A  C06  N05  aromatic  1.309  0.020  1.309
 K7A  C04  N05  aromatic  1.334  0.020  1.334
 K7A  C04  C02  single    1.497  0.020  1.497
 K7A  O03  C02  double    1.202  0.020  1.202
 K7A  C02  O01  single    1.320  0.020  1.320
 K7A  C06  H2   single    0.930  0.020  1.080
 K7A  O01  H3   single    0.850  0.020  0.980
 K7A  O12  H4   single    0.850  0.020  0.980
 K7A  O08  H1   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
 K7A  N09  C10  C11  117.27  3.000
 K7A  C11  C10  C04  121.18  3.000
 K7A  N09  C10  C04  121.35  3.000
 K7A  O03  C02  O01  125.39  3.000
 K7A  O01  C02  C04  111.66  3.000
 K7A  O03  C02  C04  122.84  3.000
 K7A  N05  C04  C02  114.81  3.000
 K7A  C02  C04  C10  124.79  3.000
 K7A  N05  C04  C10  120.39  3.000
 K7A  H2   C06  N05  118.50  3.000
 K7A  H2   C06  C07  120.98  3.000
 K7A  N05  C06  C07  120.52  3.000
 K7A  O08  C07  N09  120.17  3.000
 K7A  N09  C07  C06  121.15  3.000
 K7A  O08  C07  C06  118.68  3.000
 K7A  O13  C11  O12  125.38  3.000
 K7A  O12  C11  C10  112.55  3.000
 K7A  O13  C11  C10  122.06  3.000
 K7A  C06  N05  C04  118.60  3.000
 K7A  C07  N09  C10  117.89  3.000
 K7A  H3   O01  C02  110.63  3.000
 K7A  H1   O08  C07  109.93  3.000
 K7A  H4   O12  C11  110.24  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
 K7A  CONST_01  C06  C07  N09  C10    0.00   0.0  0
 K7A  CONST_02  C06  N05  C04  C10    0.00   0.0  0
 K7A  CONST_03  C07  N09  C10  C04    0.00   0.0  0
 K7A  CONST_04  C07  C06  N05  C04    0.00   0.0  0
 K7A  CONST_05  N09  C07  C06  N05    0.00   0.0  0
 K7A  CONST_06  N09  C10  C04  N05    0.00   0.0  0
 K7A  CONST_07  O08  C07  N09  C10  180.00   0.0  0
 K7A  CONST_08  N09  C10  C04  C02  180.00   0.0  0
 K7A  CONST_09  C06  N05  C04  C02  180.00   0.0  0
 K7A  CONST_10  C11  C10  N09  C07  180.00   0.0  0
 K7A  CONST_11  N05  C04  C10  C11  180.00   0.0  0
 K7A  CONST_12  O08  C07  C06  N05  180.00   0.0  0
 K7A  CONST_13  H2   C06  N05  C04  180.00   0.0  0
 K7A  CONST_14  H4   O12  C11  C10  180.00   0.0  0
 K7A  CONST_15  H3   O01  C02  C04  180.00   0.0  0
 K7A  Var_01    O03  C02  C04  C10  127.78  30.0  2
 K7A  Var_02    O13  C11  C10  C04  -23.78  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
 K7A  plan-1  C10  0.020
 K7A  plan-1  C02  0.020
 K7A  plan-1  C04  0.020
 K7A  plan-1  C06  0.020
 K7A  plan-1  C07  0.020
 K7A  plan-1  C11  0.020
 K7A  plan-1  N05  0.020
 K7A  plan-1  N09  0.020
 K7A  plan-1  O08  0.020
 K7A  plan-1  H2   0.020
 K7A  plan-2  C02  0.020
 K7A  plan-2  C04  0.020
 K7A  plan-2  O01  0.020
 K7A  plan-2  O03  0.020
 K7A  plan-2  H3   0.020
 K7A  plan-3  C10  0.020
 K7A  plan-3  C11  0.020
 K7A  plan-3  O12  0.020
 K7A  plan-3  O13  0.020
 K7A  plan-3  H4   0.020

