# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 05:19:27 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ncn(c2cccnc2)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
 UG4  UG4  5-amino-1-(pyridin-3-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_UG4
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
 UG4  C10  C  CR6   0   0.192  19.1820  -56.6516  -37.2909
 UG4  N12  N  N     0  -0.393  20.6143  -54.7822  -37.6510
 UG4  C13  C  CR16  0  -0.057  21.6558  -55.6040  -37.5859
 UG4  C15  C  CR16  0  -0.155  20.2696  -57.5094  -37.2291
 UG4  C02  C  CR5   0   0.474  16.8418  -57.0570  -38.0312
 UG4  C03  C  CR5   0  -0.065  15.7767  -57.6897  -37.4192
 UG4  C04  C  C     0   0.472  14.4515  -57.8888  -37.9902
 UG4  C08  C  CR15  0   0.087  17.3921  -57.8195  -36.0315
 UG4  C11  C  CR16  0  -0.063  19.4031  -55.2948  -37.4986
 UG4  C14  C  CR16  0  -0.323  21.5367  -56.9686  -37.3701
 UG4  N01  N  NH2   0  -0.844  16.9554  -56.4019  -39.2184
 UG4  N05  N  NH2   0  -0.817  13.5840  -58.5581  -37.2122
 UG4  N07  N  N     0  -0.446  16.1533  -58.1468  -36.1755
 UG4  N09  N  NR5   0  -0.572  17.8690  -57.1431  -37.1312
 UG4  O06  O  O     0  -0.506  14.1623  -57.4706  -39.1129
 UG4  H1   H  HCR6  0   0.274  22.6348  -55.1551  -37.7078
 UG4  H2   H  HCR6  0   0.295  20.1268  -58.5715  -37.0759
 UG4  H3   H  HCR5  0   0.290  18.0217  -58.0140  -35.1762
 UG4  H4   H  HCR6  0   0.285  18.5653  -54.6068  -37.5394
 UG4  H5   H  HCR6  0   0.283  22.4167  -57.5947  -37.3248
 UG4  H6   H  HNH2  0   0.395  17.8462  -56.4683  -39.6889
 UG4  H7   H  HNH2  0   0.396  16.1765  -56.5701  -39.8369
 UG4  H8   H  HNH2  0   0.396  12.6512  -58.7493  -37.5361
 UG4  H9   H  HNH2  0   0.401  13.8542  -58.8948  -36.3039

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
 UG4  N01  C02  single    1.361  0.020  1.361
 UG4  O06  C04  double    1.232  0.020  1.232
 UG4  C04  N05  single    1.344  0.020  1.344
 UG4  C04  C03  single    1.457  0.020  1.457
 UG4  C02  C03  aromatic  1.382  0.020  1.382
 UG4  C02  N09  aromatic  1.368  0.020  1.368
 UG4  N12  C13  aromatic  1.328  0.020  1.328
 UG4  N12  C11  aromatic  1.324  0.020  1.324
 UG4  C13  C14  aromatic  1.387  0.020  1.387
 UG4  C11  C10  aromatic  1.390  0.020  1.390
 UG4  C14  C15  aromatic  1.385  0.020  1.385
 UG4  C03  N07  aromatic  1.378  0.020  1.378
 UG4  C10  C15  aromatic  1.387  0.020  1.387
 UG4  C10  N09  single    1.411  0.020  1.411
 UG4  N09  C08  aromatic  1.376  0.020  1.376
 UG4  N07  C08  aromatic  1.289  0.020  1.289
 UG4  C13  H1   single    0.930  0.020  1.080
 UG4  C15  H2   single    0.930  0.020  1.080
 UG4  C08  H3   single    0.930  0.020  1.080
 UG4  C11  H4   single    0.930  0.020  1.080
 UG4  C14  H5   single    0.930  0.020  1.080
 UG4  N01  H6   single    0.890  0.020  1.040
 UG4  N01  H7   single    0.890  0.020  1.040
 UG4  N05  H8   single    0.860  0.020  1.020
 UG4  N05  H9   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
 UG4  N09  C10  C11  120.32  3.000
 UG4  N09  C10  C15  120.62  3.000
 UG4  C11  C10  C15  119.05  3.000
 UG4  C11  N12  C13  118.17  3.000
 UG4  H1   C13  C14  120.17  3.000
 UG4  H1   C13  N12  116.52  3.000
 UG4  C14  C13  N12  123.30  3.000
 UG4  H2   C15  C14  121.22  3.000
 UG4  H2   C15  C10  120.64  3.000
 UG4  C14  C15  C10  118.14  3.000
 UG4  N09  C02  N01  122.78  3.000
 UG4  N09  C02  C03  104.98  3.000
 UG4  N01  C02  C03  132.16  3.000
 UG4  N07  C03  C04  123.86  3.000
 UG4  N07  C03  C02  109.95  3.000
 UG4  C04  C03  C02  126.17  3.000
 UG4  O06  C04  N05  123.02  3.000
 UG4  N05  C04  C03  115.37  3.000
 UG4  O06  C04  C03  121.61  3.000
 UG4  H3   C08  N09  121.30  3.000
 UG4  H3   C08  N07  127.08  3.000
 UG4  N09  C08  N07  111.62  3.000
 UG4  H4   C11  N12  117.17  3.000
 UG4  H4   C11  C10  120.11  3.000
 UG4  N12  C11  C10  122.72  3.000
 UG4  H5   C14  C15  120.96  3.000
 UG4  H5   C14  C13  120.43  3.000
 UG4  C15  C14  C13  118.60  3.000
 UG4  H7   N01  H6   112.62  3.000
 UG4  H7   N01  C02  112.97  3.000
 UG4  H6   N01  C02  116.65  3.000
 UG4  H9   N05  H8   118.45  3.000
 UG4  H9   N05  C04  121.07  3.000
 UG4  H8   N05  C04  120.46  3.000
 UG4  C08  N07  C03  106.21  3.000
 UG4  C08  N09  C02  107.24  3.000
 UG4  C08  N09  C10  125.73  3.000
 UG4  C02  N09  C10  127.03  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
 UG4  CONST_01  C13  N12  C11  C10    0.00   0.0  0
 UG4  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 UG4  CONST_03  C03  C02  N09  C10  180.00   0.0  0
 UG4  CONST_04  N07  C08  N09  C10  180.00   0.0  0
 UG4  CONST_05  C15  C14  C13  N12    0.00   0.0  0
 UG4  CONST_06  C15  C10  C11  N12    0.00   0.0  0
 UG4  CONST_07  N09  C10  C11  N12  180.00   0.0  0
 UG4  CONST_10  C08  N07  C03  C02    0.00   0.0  0
 UG4  CONST_12  N07  C08  N09  C02    0.00   0.0  0
 UG4  CONST_13  C08  N09  C02  C03    0.00   0.0  0
 UG4  CONST_14  N09  C08  N07  C03    0.00   0.0  0
 UG4  CONST_16  C14  C13  N12  C11    0.00   0.0  0
 UG4  CONST_17  C14  C15  C10  C11    0.00   0.0  0
 UG4  CONST_18  N09  C10  C15  C14  180.00   0.0  0
 UG4  CONST_19  N09  C02  C03  N07    0.00   0.0  0
 UG4  CONST_20  N01  C02  N09  C10    0.00   0.0  0
 UG4  CONST_21  N09  C02  C03  C04  180.00   0.0  0
 UG4  CONST_22  C08  N07  C03  C04  180.00   0.0  0
 UG4  CONST_23  N01  C02  N09  C08  180.00   0.0  0
 UG4  CONST_24  N07  C03  C02  N01  180.00   0.0  0
 UG4  CONST_25  H5   C14  C15  C10  180.00   0.0  0
 UG4  CONST_26  H3   C08  N09  C10    0.00   0.0  0
 UG4  CONST_27  H4   C11  N12  C13  180.00   0.0  0
 UG4  CONST_28  H2   C15  C14  C13  180.00   0.0  0
 UG4  CONST_29  H1   C13  C14  C15  180.00   0.0  0
 UG4  CONST_31  H7   N01  C02  C03    0.00   0.0  0
 UG4  CONST_32  H8   N05  C04  C03  180.00   0.0  0
 UG4  CONST_33  H9   N05  C04  C03    0.00   0.0  0
 UG4  Var_01    O06  C04  C03  C02   -1.00  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
 UG4  plan-1  C10  0.020
 UG4  plan-1  C02  0.020
 UG4  plan-1  C03  0.020
 UG4  plan-1  C04  0.020
 UG4  plan-1  C08  0.020
 UG4  plan-1  N01  0.020
 UG4  plan-1  N07  0.020
 UG4  plan-1  N09  0.020
 UG4  plan-1  H3   0.020
 UG4  plan-2  C10  0.020
 UG4  plan-2  N12  0.020
 UG4  plan-2  C13  0.020
 UG4  plan-2  C15  0.020
 UG4  plan-2  C11  0.020
 UG4  plan-2  C14  0.020
 UG4  plan-2  N09  0.020
 UG4  plan-2  H1   0.020
 UG4  plan-2  H2   0.020
 UG4  plan-2  H4   0.020
 UG4  plan-2  H5   0.020
 UG4  plan-3  C03  0.020
 UG4  plan-3  C04  0.020
 UG4  plan-3  N05  0.020
 UG4  plan-3  O06  0.020
 UG4  plan-3  H8   0.020
 UG4  plan-3  H9   0.020
 UG4  plan-4  C02  0.020
 UG4  plan-4  N01  0.020
 UG4  plan-4  H6   0.020
 UG4  plan-4  H7   0.020

