# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:32:43 2022
#   Inital geometry file: a 54 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=C(NC(=O)NC1=O)C(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
 IJZ  IJZ  'None                     '  ligand  16  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IJZ
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
 IJZ  O10   O  O      0  -0.587  -52.9676  17.2982  16.4824
 IJZ  C9    C  C      0   0.442  -53.5051  18.3942  16.7227
 IJZ  O11   O  OC    -1  -0.575  -54.2526  18.6808  17.6769
 IJZ  C5    C  CR6    0   0.113  -53.2099  19.4959  15.7228
 IJZ  C4    C  CR6    0   0.080  -53.6605  20.7736  15.7922
 IJZ  N12   N  NH2    0  -0.851  -54.3853  21.3266  16.8255
 IJZ  C3    C  CR6    0   0.541  -53.3097  21.6902  14.7046
 IJZ  O8    O  O      0  -0.467  -53.6869  22.8492  14.6569
 IJZ  N2    N  NR16   0  -0.710  -52.5243  21.1575  13.7121
 IJZ  C1    C  CR6    0   0.643  -52.0281  19.8729  13.6365
 IJZ  N6    N  NR16   0  -0.705  -52.4088  19.0976  14.6688
 IJZ  O7    O  O      0  -0.506  -51.3189  19.5049  12.7137
 IJZ  H112  H  HNH2   0   0.369  -55.0317  22.0442  16.5371
 IJZ  H212  H  HNH2   0   0.380  -54.7963  20.6282  17.4278
 IJZ  HN2   H  HNR6   0   0.422  -52.2654  21.7795  12.9570
 IJZ  HN6   H  HNR6   0   0.412  -52.0954  18.1356  14.7029

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
 IJZ  O10  C9    deloc   1.244  0.020  1.244
 IJZ  C9   O11   deloc   1.246  0.020  1.246
 IJZ  C9   C5    single  1.517  0.020  1.517
 IJZ  C5   C4    double  1.357  0.020  1.357
 IJZ  C5   N6    single  1.383  0.020  1.383
 IJZ  C4   N12   single  1.378  0.020  1.378
 IJZ  C4   C3    single  1.465  0.020  1.465
 IJZ  N12  H112  single  0.890  0.020  1.040
 IJZ  N12  H212  single  0.890  0.020  1.040
 IJZ  C3   O8    double  1.220  0.020  1.220
 IJZ  C3   N2    single  1.373  0.020  1.373
 IJZ  N2   C1    single  1.379  0.020  1.379
 IJZ  N2   HN2   single  0.860  0.020  1.020
 IJZ  C1   N6    single  1.346  0.020  1.346
 IJZ  C1   O7    double  1.221  0.020  1.221
 IJZ  N6   HN6   single  0.860  0.020  1.020

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
 IJZ  C5    C9   O11   117.04  3.000
 IJZ  C5    C9   O10   115.37  3.000
 IJZ  O11   C9   O10   127.58  3.000
 IJZ  N6    C5   C4    120.19  3.000
 IJZ  N6    C5   C9    113.96  3.000
 IJZ  C4    C5   C9    125.86  3.000
 IJZ  C3    C4   N12   115.57  3.000
 IJZ  C3    C4   C5    118.15  3.000
 IJZ  N12   C4   C5    126.23  3.000
 IJZ  H212  N12  H112  113.70  3.000
 IJZ  H212  N12  C4    112.57  3.000
 IJZ  H112  N12  C4    114.11  3.000
 IJZ  N2    C3   O8    121.14  3.000
 IJZ  N2    C3   C4    115.52  3.000
 IJZ  O8    C3   C4    123.33  3.000
 IJZ  HN2   N2   C1    116.07  3.000
 IJZ  HN2   N2   C3    116.56  3.000
 IJZ  C1    N2   C3    127.35  3.000
 IJZ  O7    C1   N6    124.78  3.000
 IJZ  O7    C1   N2    122.09  3.000
 IJZ  N6    C1   N2    113.12  3.000
 IJZ  HN6   N6   C1    119.05  3.000
 IJZ  HN6   N6   C5    115.31  3.000
 IJZ  C1    N6   C5    125.64  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
 IJZ  CONST_01  N2    C1   N6  C5      0.00   0.0  0
 IJZ  CONST_02  C1    N2   C3  C4      0.00   0.0  0
 IJZ  CONST_03  N6    C1   N2  C3      0.00   0.0  0
 IJZ  CONST_04  O7    C1   N6  C5    180.00   0.0  0
 IJZ  CONST_05  O7    C1   N2  C3    180.00   0.0  0
 IJZ  CONST_06  C1    N2   C3  O8    180.00   0.0  0
 IJZ  CONST_07  HN2   N2   C3  C4    180.00   0.0  0
 IJZ  CONST_08  HN6   N6   C1  N2    180.00   0.0  0
 IJZ  Var_01    C4    C5   C9  O10  -178.58  30.0  2
 IJZ  Var_02    H112  N12  C4  C5   -148.45  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
 IJZ  plan-1  C9   0.020
 IJZ  plan-1  C5   0.020
 IJZ  plan-1  C4   0.020
 IJZ  plan-1  N12  0.020
 IJZ  plan-1  C3   0.020
 IJZ  plan-1  O8   0.020
 IJZ  plan-1  N2   0.020
 IJZ  plan-1  C1   0.020
 IJZ  plan-1  N6   0.020
 IJZ  plan-1  O7   0.020
 IJZ  plan-1  HN2  0.020
 IJZ  plan-1  HN6  0.020
 IJZ  plan-2  O10  0.020
 IJZ  plan-2  C9   0.020
 IJZ  plan-2  O11  0.020
 IJZ  plan-2  C5   0.020

