# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 12:39:17 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 6-aminopyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(N)nc1
#
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
 4FG  4FG  6-aminopyridine-3-carboxamide  ligand  17  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4FG
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
 4FG  C2  C  CR16  0  -0.150  -0.0771   1.2248   0.0198
 4FG  C3  C  CR16  0  -0.378  -1.4467   1.1998   0.0429
 4FG  C5  C  CR16  0  -0.071  -0.0948  -1.1391  -0.1590
 4FG  C1  C  CR6   0  -0.163   0.6492   0.0297  -0.0691
 4FG  C4  C  CR6   0   0.474  -2.0998  -0.0479  -0.0366
 4FG  C   C  C     0   0.484   2.1326   0.0808  -0.0973
 4FG  N2  N  N     0  -0.459  -1.4178  -1.1902  -0.1445
 4FG  N1  N  NH2   0  -0.825  -3.4471  -0.1311  -0.0425
 4FG  N   N  NH2   0  -0.822   2.7852  -1.0721   0.1272
 4FG  O   O  O     0  -0.492   2.7228   1.1328  -0.3173
 4FG  H1  H  HCR6  0   0.269   0.4439   2.1712   0.0820
 4FG  H2  H  HCR6  0   0.273  -2.0215   2.1132   0.1236
 4FG  H3  H  HCR6  0   0.254   0.3931  -2.1030  -0.2683
 4FG  H4  H  HNH2  0   0.401  -3.9939   0.6615   0.2464
 4FG  H5  H  HNH2  0   0.392  -3.8670  -1.0339   0.1012
 4FG  H6  H  HNH2  0   0.410   2.3256  -1.9136   0.4262
 4FG  H7  H  HNH2  0   0.403   3.7916  -1.0827   0.1184

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
 4FG  N1  C4  single    1.350  0.020  1.350
 4FG  C3  C4  aromatic  1.411  0.020  1.411
 4FG  C3  C2  aromatic  1.370  0.020  1.370
 4FG  C4  N2  aromatic  1.335  0.020  1.335
 4FG  C2  C1  aromatic  1.401  0.020  1.401
 4FG  N2  C5  aromatic  1.324  0.020  1.324
 4FG  C1  C5  aromatic  1.388  0.020  1.388
 4FG  C1  C   single    1.485  0.020  1.485
 4FG  C   O   double    1.226  0.020  1.226
 4FG  C   N   single    1.344  0.020  1.344
 4FG  C2  H1  single    0.930  0.020  1.080
 4FG  C3  H2  single    0.930  0.020  1.080
 4FG  C5  H3  single    0.930  0.020  1.080
 4FG  N1  H4  single    0.890  0.020  1.040
 4FG  N1  H5  single    0.890  0.020  1.040
 4FG  N   H6  single    0.860  0.020  1.020
 4FG  N   H7  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
 4FG  H1  C2  C1  120.00  3.000
 4FG  H1  C2  C3  119.76  3.000
 4FG  C1  C2  C3  120.24  3.000
 4FG  H2  C3  C4  120.32  3.000
 4FG  H2  C3  C2  121.12  3.000
 4FG  C4  C3  C2  118.56  3.000
 4FG  H3  C5  N2  114.57  3.000
 4FG  H3  C5  C1  120.87  3.000
 4FG  N2  C5  C1  124.56  3.000
 4FG  C   C1  C5  124.28  3.000
 4FG  C   C1  C2  119.32  3.000
 4FG  C5  C1  C2  116.38  3.000
 4FG  N1  C4  N2  117.19  3.000
 4FG  N2  C4  C3  121.66  3.000
 4FG  N1  C4  C3  121.13  3.000
 4FG  O   C   N   122.17  3.000
 4FG  N   C   C1  116.91  3.000
 4FG  O   C   C1  120.92  3.000
 4FG  C4  N2  C5  118.58  3.000
 4FG  H5  N1  H4  116.07  3.000
 4FG  H5  N1  C4  118.12  3.000
 4FG  H4  N1  C4  119.54  3.000
 4FG  H7  N   H6  116.84  3.000
 4FG  H7  N   C   119.55  3.000
 4FG  H6  N   C   123.12  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
 4FG  CONST_01  N2  C4  C3  C2    0.00   0.0  0
 4FG  CONST_02  N2  C5  C1  C2    0.00   0.0  0
 4FG  CONST_03  C5  N2  C4  C3    0.00   0.0  0
 4FG  CONST_04  C5  C1  C2  C3    0.00   0.0  0
 4FG  CONST_05  C4  C3  C2  C1    0.00   0.0  0
 4FG  CONST_06  C4  N2  C5  C1    0.00   0.0  0
 4FG  CONST_07  N1  C4  C3  C2  180.00   0.0  0
 4FG  CONST_08  C   C1  C2  C3  180.00   0.0  0
 4FG  CONST_09  N1  C4  N2  C5  180.00   0.0  0
 4FG  CONST_10  N2  C5  C1  C   180.00   0.0  0
 4FG  CONST_11  H3  C5  C1  C2  180.00   0.0  0
 4FG  CONST_12  H1  C2  C1  C5  180.00   0.0  0
 4FG  CONST_13  H2  C3  C2  C1  180.00   0.0  0
 4FG  CONST_15  H5  N1  C4  C3  180.00   0.0  0
 4FG  CONST_16  H6  N   C   C1    0.00   0.0  0
 4FG  CONST_17  H7  N   C   C1  180.00   0.0  0
 4FG  Var_01    O   C   C1  C2  -14.97  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
 4FG  plan-1  C2  0.020
 4FG  plan-1  C3  0.020
 4FG  plan-1  C5  0.020
 4FG  plan-1  C1  0.020
 4FG  plan-1  C4  0.020
 4FG  plan-1  C   0.020
 4FG  plan-1  N2  0.020
 4FG  plan-1  N1  0.020
 4FG  plan-1  H1  0.020
 4FG  plan-1  H2  0.020
 4FG  plan-1  H3  0.020
 4FG  plan-2  C1  0.020
 4FG  plan-2  C   0.020
 4FG  plan-2  N   0.020
 4FG  plan-2  O   0.020
 4FG  plan-2  H6  0.020
 4FG  plan-2  H7  0.020
 4FG  plan-3  C4  0.020
 4FG  plan-3  N1  0.020
 4FG  plan-3  H4  0.020
 4FG  plan-3  H5  0.020

