# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:26:13 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ncn(c2ccncc2)c1N
#
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
 UG1  UG1  5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide  ligand  24  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UG1
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
 UG1  C02  C  C     0   0.476  -32.5931  -15.7744  6.3716
 UG1  C04  C  CR5   0  -0.068  -32.0763  -14.4847  6.8118
 UG1  C05  C  CR5   0   0.481  -31.9501  -13.3528  6.0311
 UG1  C08  C  CR15  0   0.090  -31.1876  -13.0179  8.0795
 UG1  C10  C  CR6   0   0.412  -31.0385  -11.0871  6.5426
 UG1  C11  C  CR16  0  -0.359  -31.9253  -10.2511  5.8783
 UG1  C12  C  CR16  0  -0.057  -31.5211   -8.9510  5.6178
 UG1  C14  C  CR16  0  -0.057  -29.5100   -9.2663  6.6193
 UG1  C15  C  CR16  0  -0.361  -29.7997  -10.5878  6.9195
 UG1  N01  N  NH2   0  -0.816  -32.5889  -16.7446  7.3004
 UG1  N06  N  NH2   0  -0.846  -32.3186  -13.0993  4.7460
 UG1  N07  N  NR5   0  -0.579  -31.3828  -12.4148  6.8546
 UG1  N09  N  N     0  -0.443  -31.6007  -14.2376  8.0809
 UG1  N13  N  N     0  -0.399  -30.3432   -8.4568  5.9775
 UG1  O03  O  O     0  -0.505  -32.9975  -15.9463  5.2200
 UG1  H1   H  HCR5  0   0.295  -30.7589  -12.4787  8.9107
 UG1  H2   H  HCR6  0   0.297  -32.9083  -10.5856  5.5780
 UG1  H3   H  HCR6  0   0.275  -32.1944   -8.2780  5.0994
 UG1  H4   H  HCR6  0   0.275  -28.5510   -8.8511  6.9062
 UG1  H5   H  HCR6  0   0.294  -29.0694  -11.2060  7.4242
 UG1  H6   H  HNH2  0   0.397  -32.9149  -17.6688  7.0743
 UG1  H7   H  HNH2  0   0.402  -32.2367  -16.5759  8.2272
 UG1  H8   H  HNH2  0   0.397  -31.7151  -12.4915  4.2112
 UG1  H9   H  HNH2  0   0.398  -32.5645  -13.9405  4.2449

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
 UG1  N06  C05  single    1.361  0.020  1.361
 UG1  O03  C02  double    1.233  0.020  1.233
 UG1  C12  N13  aromatic  1.327  0.020  1.327
 UG1  C12  C11  aromatic  1.386  0.020  1.386
 UG1  N13  C14  aromatic  1.327  0.020  1.327
 UG1  C11  C10  aromatic  1.388  0.020  1.388
 UG1  C05  C04  aromatic  1.381  0.020  1.381
 UG1  C05  N07  aromatic  1.371  0.020  1.371
 UG1  C02  C04  single    1.457  0.020  1.457
 UG1  C02  N01  single    1.343  0.020  1.343
 UG1  C14  C15  aromatic  1.386  0.020  1.386
 UG1  C10  C15  aromatic  1.388  0.020  1.388
 UG1  C10  N07  single    1.407  0.020  1.407
 UG1  C04  N09  aromatic  1.378  0.020  1.378
 UG1  N07  C08  aromatic  1.379  0.020  1.379
 UG1  N09  C08  aromatic  1.288  0.020  1.288
 UG1  C08  H1   single    0.930  0.020  1.080
 UG1  C11  H2   single    0.930  0.020  1.080
 UG1  C12  H3   single    0.930  0.020  1.080
 UG1  C14  H4   single    0.930  0.020  1.080
 UG1  C15  H5   single    0.930  0.020  1.080
 UG1  N01  H6   single    0.860  0.020  1.020
 UG1  N01  H7   single    0.860  0.020  1.020
 UG1  N06  H8   single    0.890  0.020  1.040
 UG1  N06  H9   single    0.890  0.020  1.040

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
 UG1  O03  C02  N01  123.11  3.000
 UG1  N01  C02  C04  115.42  3.000
 UG1  O03  C02  C04  121.46  3.000
 UG1  N09  C04  C05  110.02  3.000
 UG1  N09  C04  C02  124.01  3.000
 UG1  C05  C04  C02  125.94  3.000
 UG1  N07  C05  N06  123.50  3.000
 UG1  N07  C05  C04  105.01  3.000
 UG1  N06  C05  C04  131.45  3.000
 UG1  H1   C08  N09  126.84  3.000
 UG1  H1   C08  N07  121.44  3.000
 UG1  N09  C08  N07  111.70  3.000
 UG1  N07  C10  C15  119.86  3.000
 UG1  N07  C10  C11  121.22  3.000
 UG1  C15  C10  C11  118.92  3.000
 UG1  H2   C11  C12  120.21  3.000
 UG1  H2   C11  C10  121.84  3.000
 UG1  C12  C11  C10  117.94  3.000
 UG1  H3   C12  N13  116.72  3.000
 UG1  H3   C12  C11  119.42  3.000
 UG1  N13  C12  C11  123.86  3.000
 UG1  H4   C14  N13  116.74  3.000
 UG1  H4   C14  C15  119.54  3.000
 UG1  N13  C14  C15  123.72  3.000
 UG1  H5   C15  C14  120.33  3.000
 UG1  H5   C15  C10  121.58  3.000
 UG1  C14  C15  C10  118.09  3.000
 UG1  H7   N01  H6   118.34  3.000
 UG1  H7   N01  C02  121.14  3.000
 UG1  H6   N01  C02  120.49  3.000
 UG1  H9   N06  H8   112.59  3.000
 UG1  H9   N06  C05  112.31  3.000
 UG1  H8   N06  C05  116.77  3.000
 UG1  C10  N07  C08  125.10  3.000
 UG1  C08  N07  C05  107.03  3.000
 UG1  C10  N07  C05  127.86  3.000
 UG1  C08  N09  C04  106.24  3.000
 UG1  C14  N13  C12  117.46  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
 UG1  CONST_01  C10  N07  C05  C04  180.00   0.0  0
 UG1  CONST_02  C08  N07  C05  C04    0.00   0.0  0
 UG1  CONST_03  N07  C08  N09  C04    0.00   0.0  0
 UG1  CONST_04  C08  N09  C04  C05    0.00   0.0  0
 UG1  CONST_07  N09  C08  N07  C05    0.00   0.0  0
 UG1  CONST_10  N13  C12  C11  C10    0.00   0.0  0
 UG1  CONST_11  N13  C14  C15  C10    0.00   0.0  0
 UG1  CONST_12  N09  C08  N07  C10  180.00   0.0  0
 UG1  CONST_13  C14  N13  C12  C11    0.00   0.0  0
 UG1  CONST_14  C14  C15  C10  C11    0.00   0.0  0
 UG1  CONST_15  C15  C14  N13  C12    0.00   0.0  0
 UG1  CONST_16  C15  C10  C11  C12    0.00   0.0  0
 UG1  CONST_17  N07  C10  C11  C12  180.00   0.0  0
 UG1  CONST_18  N07  C10  C15  C14  180.00   0.0  0
 UG1  CONST_19  N09  C04  C05  N07    0.00   0.0  0
 UG1  CONST_20  N07  C05  C04  C02  180.00   0.0  0
 UG1  CONST_21  C08  N09  C04  C02  180.00   0.0  0
 UG1  CONST_22  N06  C05  N07  C08  180.00   0.0  0
 UG1  CONST_23  N06  C05  N07  C10    0.00   0.0  0
 UG1  CONST_24  N09  C04  C05  N06  180.00   0.0  0
 UG1  CONST_25  H1   C08  N09  C04  180.00   0.0  0
 UG1  CONST_26  H3   C12  C11  C10  180.00   0.0  0
 UG1  CONST_27  H4   C14  C15  C10  180.00   0.0  0
 UG1  CONST_28  H5   C15  C10  C11  180.00   0.0  0
 UG1  CONST_29  H2   C11  C10  C15  180.00   0.0  0
 UG1  CONST_31  H9   N06  C05  C04    0.00   0.0  0
 UG1  CONST_32  H6   N01  C02  C04  180.00   0.0  0
 UG1  CONST_33  H7   N01  C02  C04    0.00   0.0  0
 UG1  Var_01    O03  C02  C04  C05   -1.45  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
 UG1  plan-1  C02  0.020
 UG1  plan-1  C04  0.020
 UG1  plan-1  C05  0.020
 UG1  plan-1  C08  0.020
 UG1  plan-1  C10  0.020
 UG1  plan-1  N06  0.020
 UG1  plan-1  N07  0.020
 UG1  plan-1  N09  0.020
 UG1  plan-1  H1   0.020
 UG1  plan-2  C10  0.020
 UG1  plan-2  C11  0.020
 UG1  plan-2  C12  0.020
 UG1  plan-2  C14  0.020
 UG1  plan-2  C15  0.020
 UG1  plan-2  N07  0.020
 UG1  plan-2  N13  0.020
 UG1  plan-2  H2   0.020
 UG1  plan-2  H3   0.020
 UG1  plan-2  H4   0.020
 UG1  plan-2  H5   0.020
 UG1  plan-3  C02  0.020
 UG1  plan-3  C04  0.020
 UG1  plan-3  N01  0.020
 UG1  plan-3  O03  0.020
 UG1  plan-3  H6   0.020
 UG1  plan-3  H7   0.020
 UG1  plan-4  C05  0.020
 UG1  plan-4  N06  0.020
 UG1  plan-4  H8   0.020
 UG1  plan-4  H9   0.020

