# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:50:43 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  15  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  -0.060  -0.2153   0.4913   0.0948
 K7A  C02  C  C      0   0.313   1.7768  -1.1102   0.1158
 K7A  C04  C  CR6    0   0.149   0.2893  -0.8110   0.0487
 K7A  C06  C  CR16   0  -0.213  -1.8442  -1.6306  -0.0001
 K7A  C07  C  CR6    0   0.400  -2.3367  -0.3263   0.0649
 K7A  C11  C  C      0   0.335   0.6402   1.7452   0.0485
 K7A  N05  N  N      0  -0.414  -0.5449  -1.8475  -0.0092
 K7A  N09  N  N      0  -0.295  -1.5310   0.7121   0.1046
 K7A  O01  O  OC    -1  -0.685   2.1612  -2.1630  -0.4224
 K7A  O03  O  O      0  -0.501   2.4666  -0.2745   0.7287
 K7A  O08  O  OH1    0  -0.645  -3.6564  -0.1269   0.0845
 K7A  O12  O  OC    -1  -0.809   0.6198   2.4635   1.0609
 K7A  O13  O  O      0  -0.321   1.1969   1.9584  -1.0416
 K7A  H2   H  HCR6   0   0.282  -2.5130  -2.4832  -0.0436
 K7A  H1   H  HOH1   0   0.463  -3.8257   0.8238   0.1295

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    1.335  0.020  1.335
 K7A  O13  C11  deloc     1.242  0.020  1.242
 K7A  N09  C07  aromatic  1.315  0.020  1.315
 K7A  N09  C10  aromatic  1.334  0.020  1.334
 K7A  O12  C11  deloc     1.242  0.020  1.242
 K7A  C11  C10  single    1.519  0.020  1.519
 K7A  C07  C06  aromatic  1.396  0.020  1.396
 K7A  C10  C04  aromatic  1.397  0.020  1.397
 K7A  C06  N05  aromatic  1.317  0.020  1.317
 K7A  C04  N05  aromatic  1.332  0.020  1.332
 K7A  C04  C02  single    1.519  0.020  1.519
 K7A  O03  C02  deloc     1.245  0.020  1.245
 K7A  C02  O01  deloc     1.243  0.020  1.243
 K7A  C06  H2   single    0.930  0.020  1.080
 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  114.78  3.000
 K7A  C11  C10  C04  124.41  3.000
 K7A  N09  C10  C04  120.70  3.000
 K7A  O03  C02  O01  127.61  3.000
 K7A  O01  C02  C04  116.77  3.000
 K7A  O03  C02  C04  115.60  3.000
 K7A  N05  C04  C02  117.52  3.000
 K7A  C02  C04  C10  122.39  3.000
 K7A  N05  C04  C10  120.04  3.000
 K7A  H2   C06  N05  118.58  3.000
 K7A  H2   C06  C07  121.26  3.000
 K7A  N05  C06  C07  120.15  3.000
 K7A  O08  C07  N09  119.17  3.000
 K7A  N09  C07  C06  121.54  3.000
 K7A  O08  C07  C06  119.29  3.000
 K7A  O13  C11  O12  128.58  3.000
 K7A  O12  C11  C10  116.33  3.000
 K7A  O13  C11  C10  114.89  3.000
 K7A  C06  N05  C04  119.30  3.000
 K7A  C07  N09  C10  118.25  3.000
 K7A  H1   O08  C07  108.71  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  Var_01    O03  C02  C04  C10   27.84  30.0  2
 K7A  Var_02    O13  C11  C10  C04   68.97  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-3  C10  0.020
 K7A  plan-3  C11  0.020
 K7A  plan-3  O12  0.020
 K7A  plan-3  O13  0.020

