# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:02:11 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1-(pyridin-4-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccncc1
#
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
 NNW  NNW  1-(pyridin-4-yl)methanamine  ligand  16  8  .  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_NNW
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
 NNW  C15   C  CH2   0  -0.329   1.9646   0.3260  -0.3508
 NNW  C16   C  CR6   0   0.166   0.4760   0.1902  -0.1693
 NNW  C17   C  CR16  0  -0.364  -0.3689   1.2565  -0.4674
 NNW  C18   C  CR16  0  -0.065  -1.7367   1.1029  -0.3189
 NNW  C19   C  CR16  0  -0.061  -1.5032  -1.0340   0.3946
 NNW  C20   C  CR16  0  -0.365  -0.1214  -0.9827   0.2756
 NNW  N23   N  NH2   0  -0.797   2.7094  -0.7175   0.3234
 NNW  N24   N  N     0  -0.414  -2.3095  -0.0200   0.1058
 NNW  H15   H  HCH2  0   0.255   2.1746   0.2569  -1.4223
 NNW  H15A  H  HCH2  0   0.225   2.2528   1.3446  -0.0581
 NNW  H17   H  HCR6  0   0.261   0.0306   2.2025  -0.8118
 NNW  H18   H  HCR6  0   0.260  -2.4014   1.9283  -0.5502
 NNW  H19   H  HCR6  0   0.258  -1.9784  -1.9450   0.7430
 NNW  H20   H  HCR6  0   0.262   0.4773  -1.8459   0.5306
 NNW  HN23  H  HNH2  0   0.360   3.6765  -0.6787   0.0307
 NNW  HN2A  H  HNH2  0   0.348   2.7120  -0.5470   1.3210

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
 NNW  C15  C16   single    1.506  0.020  1.506
 NNW  C15  N23   single    1.448  0.020  1.448
 NNW  C16  C17   aromatic  1.393  0.020  1.393
 NNW  C16  C20   aromatic  1.389  0.020  1.389
 NNW  C17  C18   aromatic  1.384  0.020  1.384
 NNW  C18  N24   aromatic  1.330  0.020  1.330
 NNW  C19  C20   aromatic  1.388  0.020  1.388
 NNW  C19  N24   aromatic  1.327  0.020  1.327
 NNW  C15  H15   single    0.970  0.020  1.090
 NNW  C15  H15A  single    0.970  0.020  1.090
 NNW  C17  H17   single    0.930  0.020  1.080
 NNW  C18  H18   single    0.930  0.020  1.080
 NNW  C19  H19   single    0.930  0.020  1.080
 NNW  C20  H20   single    0.930  0.020  1.080
 NNW  N23  HN23  single    0.890  0.020  1.040
 NNW  N23  HN2A  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
 NNW  H15A  C15  H15   105.62  3.000
 NNW  H15A  C15  N23   114.15  3.000
 NNW  H15   C15  N23   108.16  3.000
 NNW  H15A  C15  C16   108.12  3.000
 NNW  H15   C15  C16   107.58  3.000
 NNW  N23   C15  C16   112.79  3.000
 NNW  C20   C16  C17   117.00  3.000
 NNW  C20   C16  C15   122.67  3.000
 NNW  C17   C16  C15   120.32  3.000
 NNW  H17   C17  C18   119.70  3.000
 NNW  H17   C17  C16   120.87  3.000
 NNW  C18   C17  C16   119.44  3.000
 NNW  H18   C18  N24   116.52  3.000
 NNW  H18   C18  C17   119.88  3.000
 NNW  N24   C18  C17   123.60  3.000
 NNW  H19   C19  N24   116.44  3.000
 NNW  H19   C19  C20   119.65  3.000
 NNW  N24   C19  C20   123.91  3.000
 NNW  H20   C20  C19   120.11  3.000
 NNW  H20   C20  C16   120.76  3.000
 NNW  C19   C20  C16   119.12  3.000
 NNW  HN2A  N23  HN23  106.04  3.000
 NNW  HN2A  N23  C15   109.80  3.000
 NNW  HN23  N23  C15   109.24  3.000
 NNW  C19   N24  C18   116.92  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
 NNW  CONST_01  N24   C18  C17  C16    0.00   0.0  0
 NNW  CONST_02  N24   C19  C20  C16    0.00   0.0  0
 NNW  CONST_03  C19   C20  C16  C17    0.00   0.0  0
 NNW  CONST_04  C19   N24  C18  C17    0.00   0.0  0
 NNW  CONST_05  C20   C16  C17  C18    0.00   0.0  0
 NNW  CONST_06  C20   C19  N24  C18    0.00   0.0  0
 NNW  CONST_07  C18   C17  C16  C15  180.00   0.0  0
 NNW  CONST_08  C19   C20  C16  C15  180.00   0.0  0
 NNW  CONST_09  H18   C18  C17  C16  180.00   0.0  0
 NNW  CONST_10  H19   C19  C20  C16  180.00   0.0  0
 NNW  CONST_11  H20   C20  C16  C17  180.00   0.0  0
 NNW  CONST_12  H17   C17  C16  C20  180.00   0.0  0
 NNW  Var_01    N23   C15  C16  C17  164.69  30.0  2
 NNW  Var_02    HN23  N23  C15  C16  169.64  30.0  3

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
 NNW  plan-1  C15  0.020
 NNW  plan-1  C16  0.020
 NNW  plan-1  C17  0.020
 NNW  plan-1  C18  0.020
 NNW  plan-1  C19  0.020
 NNW  plan-1  C20  0.020
 NNW  plan-1  N24  0.020
 NNW  plan-1  H17  0.020
 NNW  plan-1  H18  0.020
 NNW  plan-1  H19  0.020
 NNW  plan-1  H20  0.020

