# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:21:52 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 2-pyridin-3-ylethylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCc1cccnc1
#
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
 BJN  BJN  2-pyridin-3-ylethylazanium  ligand  20  9  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BJN
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
 BJN  C1   C  CH2   0  -0.542   1.3548  -0.0725   0.7163
 BJN  C6   C  CR16  0  -0.098  -0.8689  -1.1831   0.3077
 BJN  C5   C  CR16  0  -0.068  -2.7519  -0.0535  -0.2830
 BJN  C4   C  CR16  0  -0.317  -2.0911   1.1662  -0.2461
 BJN  C3   C  CR16  0  -0.181  -0.7480   1.1791   0.0909
 BJN  C2   C  CR6   0   0.020  -0.1070  -0.0219   0.3763
 BJN  N    N  NT3   1  -0.778   3.6414   0.0470  -0.2237
 BJN  C    C  CH2   0  -0.299   2.1912   0.0839  -0.5438
 BJN  N1   N  N     0  -0.400  -2.1573  -1.2081  -0.0102
 BJN  H2   H  HCH2  0   0.282   1.6006   0.7220   1.4252
 BJN  H1   H  HCH2  0   0.279   1.5923  -1.0229   1.1987
 BJN  H3   H  HCR6  0   0.261  -0.4085  -2.1414   0.5290
 BJN  H4   H  HCR6  0   0.266  -3.8042  -0.0971  -0.5405
 BJN  H5   H  HCR6  0   0.274  -2.6205   2.0813  -0.4730
 BJN  H6   H  HCR6  0   0.273  -0.2039   2.1151   0.1381
 BJN  H9   H  HNT3  0   0.471   3.9156  -0.8364   0.2052
 BJN  H8   H  HNT3  0   0.481   4.2107   0.1572  -1.0624
 BJN  H7   H  HNT3  0   0.471   3.9102   0.7929   0.4172
 BJN  H11  H  HCH2  0   0.303   2.0040  -0.7209  -1.2509
 BJN  H10  H  HCH2  0   0.301   2.0034   1.0341  -1.0384

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
 BJN  N   C    single    1.486  0.020  1.486
 BJN  C6  N1   aromatic  1.327  0.020  1.327
 BJN  C6  C2   aromatic  1.390  0.020  1.390
 BJN  N1  C5   aromatic  1.327  0.020  1.327
 BJN  C   C1   single    1.520  0.020  1.520
 BJN  C1  C2   single    1.502  0.020  1.502
 BJN  C2  C3   aromatic  1.391  0.020  1.391
 BJN  C5  C4   aromatic  1.388  0.020  1.388
 BJN  C3  C4   aromatic  1.385  0.020  1.385
 BJN  C1  H2   single    0.970  0.020  1.090
 BJN  C1  H1   single    0.970  0.020  1.090
 BJN  C6  H3   single    0.930  0.020  1.080
 BJN  C5  H4   single    0.930  0.020  1.080
 BJN  C4  H5   single    0.930  0.020  1.080
 BJN  C3  H6   single    0.930  0.020  1.080
 BJN  N   H9   single    0.890  0.020  1.040
 BJN  N   H8   single    0.890  0.020  1.040
 BJN  N   H7   single    0.890  0.020  1.040
 BJN  C   H11  single    0.970  0.020  1.090
 BJN  C   H10  single    0.970  0.020  1.090

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
 BJN  H1   C1  H2   107.29  3.000
 BJN  H1   C1  C    109.63  3.000
 BJN  H2   C1  C    109.83  3.000
 BJN  H1   C1  C2   109.94  3.000
 BJN  H2   C1  C2   109.96  3.000
 BJN  C    C1  C2   110.14  3.000
 BJN  H3   C6  N1   116.34  3.000
 BJN  H3   C6  C2   119.65  3.000
 BJN  N1   C6  C2   124.01  3.000
 BJN  H4   C5  N1   116.66  3.000
 BJN  H4   C5  C4   120.26  3.000
 BJN  N1   C5  C4   123.08  3.000
 BJN  H5   C4  C3   121.20  3.000
 BJN  H5   C4  C5   120.34  3.000
 BJN  C3   C4  C5   118.46  3.000
 BJN  H6   C3  C2   120.36  3.000
 BJN  H6   C3  C4   120.37  3.000
 BJN  C2   C3  C4   119.27  3.000
 BJN  C3   C2  C6   117.29  3.000
 BJN  C3   C2  C1   121.61  3.000
 BJN  C6   C2  C1   121.09  3.000
 BJN  H7   N   H8   106.91  3.000
 BJN  H7   N   H9   107.37  3.000
 BJN  H8   N   H9   106.83  3.000
 BJN  H7   N   C    112.00  3.000
 BJN  H8   N   C    111.42  3.000
 BJN  H9   N   C    112.01  3.000
 BJN  H10  C   H11  108.74  3.000
 BJN  H10  C   N    106.75  3.000
 BJN  H11  C   N    106.84  3.000
 BJN  H10  C   C1   111.82  3.000
 BJN  H11  C   C1   111.59  3.000
 BJN  N    C   C1   110.85  3.000
 BJN  C5   N1  C6   117.89  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
 BJN  CONST_01  C4  C5  N1  C6    0.00   0.0  0
 BJN  CONST_02  C4  C3  C2  C6    0.00   0.0  0
 BJN  CONST_03  C2  C6  N1  C5    0.00   0.0  0
 BJN  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 BJN  CONST_05  N1  C6  C2  C3    0.00   0.0  0
 BJN  CONST_06  N1  C5  C4  C3    0.00   0.0  0
 BJN  CONST_07  N1  C6  C2  C1  180.00   0.0  0
 BJN  CONST_08  C4  C3  C2  C1  180.00   0.0  0
 BJN  CONST_09  H4  C5  N1  C6  180.00   0.0  0
 BJN  CONST_10  H6  C3  C2  C6  180.00   0.0  0
 BJN  CONST_11  H3  C6  N1  C5  180.00   0.0  0
 BJN  CONST_12  H5  C4  C3  C2  180.00   0.0  0
 BJN  Var_01    C   C1  C2  C6  102.10  30.0  2
 BJN  Var_02    N   C   C1  C2  179.55  30.0  1
 BJN  Var_03    H9  N   C   C1   60.76  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
 BJN  plan-1  C1  0.020
 BJN  plan-1  C6  0.020
 BJN  plan-1  C5  0.020
 BJN  plan-1  C4  0.020
 BJN  plan-1  C3  0.020
 BJN  plan-1  C2  0.020
 BJN  plan-1  N1  0.020
 BJN  plan-1  H3  0.020
 BJN  plan-1  H4  0.020
 BJN  plan-1  H5  0.020
 BJN  plan-1  H6  0.020

