# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:20:50 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccnc1
#
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
 NCA  NCA  'pyridine-3-carboxamide   '  ligand  15  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 PERFECT
;

data_comp_NCA
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
 NCA  N1    N  N     0  -0.399   1.1972   0.1817  -1.8762
 NCA  C2    C  CR16  0  -0.070   1.1395   0.2092  -0.5517
 NCA  C3    C  CR6   0  -0.133  -0.0435   0.0813   0.1712
 NCA  C4    C  CR16  0  -0.151  -1.2271  -0.0624  -0.5453
 NCA  C5    C  CR16  0  -0.317  -1.1742  -0.1031  -1.9268
 NCA  C6    C  CR16  0  -0.055   0.0620   0.0211  -2.5450
 NCA  C7    C  C     0   0.491  -0.1026   0.1375   1.6644
 NCA  O7    O  O     0  -0.477  -1.1376   0.4527   2.2340
 NCA  N7    N  NH2   0  -0.811   1.0286  -0.1684   2.3144
 NCA  H2    H  HCR6  0   0.265   2.0869   0.3621  -0.0454
 NCA  H4    H  HCR6  0   0.280  -2.1729  -0.1522  -0.0275
 NCA  H5    H  HCR6  0   0.279  -2.0701  -0.2274  -2.5188
 NCA  H6    H  HCR6  0   0.274   0.1371  -0.0073  -3.6261
 NCA  HN71  H  HNH2  0   0.409   1.0426  -0.1583   3.3214
 NCA  HN72  H  HNH2  0   0.415   1.8302  -0.5620   1.8535

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
 NCA  N1  C2    aromatic  1.326  0.020  1.326
 NCA  N1  C6    aromatic  1.327  0.020  1.327
 NCA  C2  C3    aromatic  1.392  0.020  1.392
 NCA  C2  H2    single    0.930  0.020  1.080
 NCA  C3  C4    aromatic  1.391  0.020  1.391
 NCA  C3  C7    single    1.495  0.020  1.495
 NCA  C4  C5    aromatic  1.383  0.020  1.383
 NCA  C4  H4    single    0.930  0.020  1.080
 NCA  C5  C6    aromatic  1.388  0.020  1.388
 NCA  C5  H5    single    0.930  0.020  1.080
 NCA  C6  H6    single    0.930  0.020  1.080
 NCA  C7  O7    double    1.223  0.020  1.223
 NCA  C7  N7    single    1.340  0.020  1.340
 NCA  N7  HN71  single    0.860  0.020  1.020
 NCA  N7  HN72  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
 NCA  C6    N1  C2    117.95  3.000
 NCA  H2    C2  C3    120.84  3.000
 NCA  H2    C2  N1    115.53  3.000
 NCA  C3    C2  N1    123.62  3.000
 NCA  C7    C3  C4    118.99  3.000
 NCA  C7    C3  C2    123.27  3.000
 NCA  C4    C3  C2    117.71  3.000
 NCA  H4    C4  C5    120.60  3.000
 NCA  H4    C4  C3    120.38  3.000
 NCA  C5    C4  C3    119.01  3.000
 NCA  H5    C5  C6    120.31  3.000
 NCA  H5    C5  C4    121.24  3.000
 NCA  C6    C5  C4    118.45  3.000
 NCA  H6    C6  C5    120.24  3.000
 NCA  H6    C6  N1    116.51  3.000
 NCA  C5    C6  N1    123.24  3.000
 NCA  N7    C7  O7    123.19  3.000
 NCA  N7    C7  C3    116.26  3.000
 NCA  O7    C7  C3    120.55  3.000
 NCA  HN72  N7  HN71  116.84  3.000
 NCA  HN72  N7  C7    122.70  3.000
 NCA  HN71  N7  C7    119.63  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
 NCA  CONST_01  C4    C3  C2  N1    0.00   0.0  0
 NCA  CONST_02  C4    C5  C6  N1    0.00   0.0  0
 NCA  CONST_03  C5    C6  N1  C2    0.00   0.0  0
 NCA  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 NCA  CONST_05  C6    N1  C2  C3    0.00   0.0  0
 NCA  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 NCA  CONST_07  C7    C3  C2  N1  180.00   0.0  0
 NCA  CONST_08  C7    C3  C4  C5  180.00   0.0  0
 NCA  CONST_09  H5    C5  C6  N1  180.00   0.0  0
 NCA  CONST_10  H6    C6  N1  C2  180.00   0.0  0
 NCA  CONST_11  H4    C4  C3  C2  180.00   0.0  0
 NCA  CONST_12  H2    C2  C3  C4  180.00   0.0  0
 NCA  CONST_13  HN71  N7  C7  C3  180.00   0.0  0
 NCA  CONST_14  HN72  N7  C7  C3    0.00   0.0  0
 NCA  Var_01    O7    C7  C3  C2  156.17  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
 NCA  plan-1  N1    0.020
 NCA  plan-1  C2    0.020
 NCA  plan-1  C3    0.020
 NCA  plan-1  C4    0.020
 NCA  plan-1  C5    0.020
 NCA  plan-1  C6    0.020
 NCA  plan-1  C7    0.020
 NCA  plan-1  H2    0.020
 NCA  plan-1  H4    0.020
 NCA  plan-1  H5    0.020
 NCA  plan-1  H6    0.020
 NCA  plan-2  C3    0.020
 NCA  plan-2  C7    0.020
 NCA  plan-2  O7    0.020
 NCA  plan-2  N7    0.020
 NCA  plan-2  HN71  0.020
 NCA  plan-2  HN72  0.020

