# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:27:07 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: pyridine-4-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccncc1
#
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
 NTN  NTN  pyridine-4-carboximidamide  ligand  16  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NTN
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
 NTN  NZ   N  NH2   0  -0.820   1.9674   1.5768  -0.0447
 NTN  CI1  C  C     0   0.342   2.4082   0.8413   1.0154
 NTN  CI2  C  CR6   0   0.140   1.4008  -0.0853   1.6070
 NTN  NI1  N  N     0  -0.640   3.5874   0.8322   1.5024
 NTN  CI3  C  CR16  0  -0.362   0.3146  -0.5639   0.8831
 NTN  CI4  C  CR16  0  -0.058  -0.5728  -1.4333   1.5022
 NTN  NI2  N  N     0  -0.402  -0.4494  -1.8361   2.7596
 NTN  CI5  C  CR16  0  -0.060   0.5915  -1.3780   3.4481
 NTN  CI6  C  CR16  0  -0.343   1.5378  -0.5144   2.9228
 NTN  HZ1  H  HNH2  0   0.395   2.5744   2.3061  -0.3845
 NTN  HZ2  H  HNH2  0   0.399   0.9896   1.8127  -0.0933
 NTN  H2   H  H     0   0.330   4.1831   1.5141   1.0404
 NTN  H3   H  HCR6  0   0.274   0.1524  -0.2939  -0.1516
 NTN  H4   H  HCR6  0   0.268  -1.4209  -1.8197   0.9483
 NTN  H5   H  HCR6  0   0.267   0.6793  -1.7140   4.4752
 NTN  H6   H  HCR6  0   0.270   2.3635  -0.1729   3.5309

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
 NTN  NZ   CI1  single    1.364  0.020  1.364
 NTN  NZ   HZ1  single    0.890  0.020  1.040
 NTN  NZ   HZ2  single    0.890  0.020  1.040
 NTN  CI1  CI2  single    1.491  0.020  1.491
 NTN  CI1  NI1  double    1.276  0.020  1.276
 NTN  CI2  CI3  aromatic  1.390  0.020  1.390
 NTN  CI2  CI6  aromatic  1.391  0.020  1.391
 NTN  NI1  H2   single    0.890  0.020  1.040
 NTN  CI3  CI4  aromatic  1.388  0.020  1.388
 NTN  CI3  H3   single    0.930  0.020  1.080
 NTN  CI4  NI2  aromatic  1.326  0.020  1.326
 NTN  CI4  H4   single    0.930  0.020  1.080
 NTN  NI2  CI5  aromatic  1.329  0.020  1.329
 NTN  CI5  CI6  aromatic  1.385  0.020  1.385
 NTN  CI5  H5   single    0.930  0.020  1.080
 NTN  CI6  H6   single    0.930  0.020  1.080

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
 NTN  HZ2  NZ   HZ1  113.52  3.000
 NTN  HZ2  NZ   CI1  118.53  3.000
 NTN  HZ1  NZ   CI1  117.24  3.000
 NTN  NI1  CI1  CI2  117.94  3.000
 NTN  NI1  CI1  NZ   126.83  3.000
 NTN  CI2  CI1  NZ   115.17  3.000
 NTN  CI6  CI2  CI3  117.61  3.000
 NTN  CI6  CI2  CI1  120.03  3.000
 NTN  CI3  CI2  CI1  122.35  3.000
 NTN  H2   NI1  CI1  111.31  3.000
 NTN  H3   CI3  CI4  119.16  3.000
 NTN  H3   CI3  CI2  121.96  3.000
 NTN  CI4  CI3  CI2  118.87  3.000
 NTN  H4   CI4  NI2  116.68  3.000
 NTN  H4   CI4  CI3  119.70  3.000
 NTN  NI2  CI4  CI3  123.62  3.000
 NTN  CI5  NI2  CI4  117.34  3.000
 NTN  H5   CI5  CI6  119.82  3.000
 NTN  H5   CI5  NI2  116.56  3.000
 NTN  CI6  CI5  NI2  123.61  3.000
 NTN  H6   CI6  CI5  120.38  3.000
 NTN  H6   CI6  CI2  120.67  3.000
 NTN  CI5  CI6  CI2  118.95  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
 NTN  CONST_01  NI2  CI4  CI3  CI2    0.00   0.0  0
 NTN  CONST_02  NI2  CI5  CI6  CI2    0.00   0.0  0
 NTN  CONST_03  CI5  CI6  CI2  CI3    0.00   0.0  0
 NTN  CONST_04  CI5  NI2  CI4  CI3    0.00   0.0  0
 NTN  CONST_05  CI6  CI2  CI3  CI4    0.00   0.0  0
 NTN  CONST_06  CI6  CI5  NI2  CI4    0.00   0.0  0
 NTN  CONST_07  CI4  CI3  CI2  CI1  180.00   0.0  0
 NTN  CONST_08  CI5  CI6  CI2  CI1  180.00   0.0  0
 NTN  CONST_09  H4   CI4  CI3  CI2  180.00   0.0  0
 NTN  CONST_10  H5   CI5  CI6  CI2  180.00   0.0  0
 NTN  CONST_11  H6   CI6  CI2  CI3  180.00   0.0  0
 NTN  CONST_12  H3   CI3  CI4  NI2  180.00   0.0  0
 NTN  CONST_13  HZ1  NZ   CI1  CI2  180.00   0.0  0
 NTN  CONST_15  H2   NI1  CI1  CI2  180.00   0.0  0
 NTN  Var_01    CI3  CI2  CI1  NZ    23.84  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
 NTN  plan-1  CI1  0.020
 NTN  plan-1  CI2  0.020
 NTN  plan-1  CI3  0.020
 NTN  plan-1  CI4  0.020
 NTN  plan-1  NI2  0.020
 NTN  plan-1  CI5  0.020
 NTN  plan-1  CI6  0.020
 NTN  plan-1  H3   0.020
 NTN  plan-1  H4   0.020
 NTN  plan-1  H5   0.020
 NTN  plan-1  H6   0.020
 NTN  plan-2  NZ   0.020
 NTN  plan-2  CI1  0.020
 NTN  plan-2  CI2  0.020
 NTN  plan-2  NI1  0.020
 NTN  plan-2  HZ1  0.020
 NTN  plan-2  HZ2  0.020
 NTN  plan-2  H2   0.020

