# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:38:50 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 6-bromopyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(Br)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
 4JN  4JN  '6-bromopyridin-3-amine   '  ligand  13  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4JN
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
 4JN  C2  C   CR16  0  -0.260   0.6002   1.2387  -0.0232
 4JN  C3  C   CR6   0   0.050  -0.0627   0.0200  -0.0136
 4JN  C4  C   CR16  0  -0.147   1.8705  -1.1617  -0.0657
 4JN  N1  N   N     0  -0.374   0.5464  -1.1380  -0.0332
 4JN  C1  C   CR16  0  -0.217   1.9808   1.2175  -0.0585
 4JN  BR  BR  BR    0  -0.067  -1.9623  -0.0118   0.0360
 4JN  C   C   CR6   0   0.249   2.6615  -0.0057  -0.0836
 4JN  N   N   NH2   0  -0.856   4.0253  -0.0758  -0.1706
 4JN  H1  H   HCR6  0   0.287   0.0666   2.1785  -0.0011
 4JN  H2  H   HCR6  0   0.272   2.3380  -2.1410  -0.0792
 4JN  H3  H   HCR6  0   0.285   2.5327   2.1495  -0.0667
 4JN  H4  H   HNH2  0   0.389   4.5380   0.7318   0.1441
 4JN  H5  H   HNH2  0   0.388   4.4520  -0.9403   0.1214

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
 4JN  BR  C3  single    1.901  0.020  1.901
 4JN  C2  C3  aromatic  1.387  0.020  1.387
 4JN  C2  C1  aromatic  1.381  0.020  1.381
 4JN  C3  N1  aromatic  1.309  0.020  1.309
 4JN  C1  C   aromatic  1.400  0.020  1.400
 4JN  N1  C4  aromatic  1.325  0.020  1.325
 4JN  C   C4  aromatic  1.401  0.020  1.401
 4JN  C   N   single    1.368  0.020  1.368
 4JN  C2  H1  single    0.930  0.020  1.080
 4JN  C4  H2  single    0.930  0.020  1.080
 4JN  C1  H3  single    0.930  0.020  1.080
 4JN  N   H4  single    0.890  0.020  1.040
 4JN  N   H5  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
 4JN  H1  C2  C1  120.49  3.000
 4JN  H1  C2  C3  121.85  3.000
 4JN  C1  C2  C3  117.66  3.000
 4JN  BR  C3  N1  116.80  3.000
 4JN  N1  C3  C2  123.70  3.000
 4JN  BR  C3  C2  119.50  3.000
 4JN  H2  C4  C   120.08  3.000
 4JN  H2  C4  N1  116.55  3.000
 4JN  C   C4  N1  123.37  3.000
 4JN  C4  N1  C3  118.78  3.000
 4JN  H3  C1  C   120.25  3.000
 4JN  H3  C1  C2  119.75  3.000
 4JN  C   C1  C2  119.99  3.000
 4JN  N   C   C1  122.04  3.000
 4JN  N   C   C4  121.42  3.000
 4JN  C1  C   C4  116.50  3.000
 4JN  H5  N   H4  112.46  3.000
 4JN  H5  N   C   116.60  3.000
 4JN  H4  N   C   116.52  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
 4JN  CONST_01  C4  N1  C3  C2    0.00  0.0  0
 4JN  CONST_02  C4  C   C1  C2    0.00  0.0  0
 4JN  CONST_03  C   C1  C2  C3    0.00  0.0  0
 4JN  CONST_04  C   C4  N1  C3    0.00  0.0  0
 4JN  CONST_05  C1  C2  C3  N1    0.00  0.0  0
 4JN  CONST_06  C1  C   C4  N1    0.00  0.0  0
 4JN  CONST_07  N   C   C1  C2  180.00  0.0  0
 4JN  CONST_08  BR  C3  N1  C4  180.00  0.0  0
 4JN  CONST_09  N   C   C4  N1  180.00  0.0  0
 4JN  CONST_10  BR  C3  C2  C1  180.00  0.0  0
 4JN  CONST_11  H3  C1  C2  C3  180.00  0.0  0
 4JN  CONST_12  H2  C4  N1  C3  180.00  0.0  0
 4JN  CONST_13  H1  C2  C3  N1  180.00  0.0  0

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
 4JN  plan-1  C2  0.020
 4JN  plan-1  C3  0.020
 4JN  plan-1  C4  0.020
 4JN  plan-1  N1  0.020
 4JN  plan-1  C1  0.020
 4JN  plan-1  BR  0.020
 4JN  plan-1  C   0.020
 4JN  plan-1  N   0.020
 4JN  plan-1  H1  0.020
 4JN  plan-1  H2  0.020
 4JN  plan-1  H3  0.020
 4JN  plan-2  C   0.020
 4JN  plan-2  N   0.020
 4JN  plan-2  H4  0.020
 4JN  plan-2  H5  0.020

