# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:43:17 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 5-bromanylpyridine-2,3-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Br)cnc1N
#
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
 BR9  BR9  5-bromanylpyridine-2,3-diamine  ligand  15  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BR9
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
 BR9  C2  C   CR6   0  -0.196   0.3083  -0.1329  -0.0432
 BR9  C1  C   CR16  0  -0.199  -0.5245   0.9855  -0.0849
 BR9  N   N   NH2   0  -0.860  -2.8004   1.8509  -0.1092
 BR9  C   C   CR6   0   0.187  -1.8927   0.8072  -0.0365
 BR9  BR  BR  BR    0  -0.057   2.1813   0.0803  -0.1120
 BR9  C3  C   CR16  0  -0.083  -0.2446  -1.3884   0.0632
 BR9  N1  N   N     0  -0.438  -1.5651  -1.5671   0.0959
 BR9  C4  C   CR6   0   0.389  -2.3745  -0.5276   0.0370
 BR9  N2  N   NH2   0  -0.830  -3.7273  -0.7473   0.0993
 BR9  H1  H   HCR6  0   0.286  -0.1143   1.9863  -0.1446
 BR9  H2  H   HNH2  0   0.384  -2.3797   2.7656  -0.0422
 BR9  H3  H   HNH2  0   0.380  -3.5685   1.7787   0.5440
 BR9  H4  H   HCR6  0   0.267   0.3697  -2.2799   0.1129
 BR9  H5  H   HNH2  0   0.385  -4.3056  -0.1027  -0.4189
 BR9  H6  H   HNH2  0   0.383  -3.9986  -1.7072  -0.0482

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
 BR9  N   C   single    1.385  0.020  1.385
 BR9  C   C1  aromatic  1.381  0.020  1.381
 BR9  C   C4  aromatic  1.421  0.020  1.421
 BR9  N2  C4  single    1.372  0.020  1.372
 BR9  C1  C2  aromatic  1.395  0.020  1.395
 BR9  C4  N1  aromatic  1.319  0.020  1.319
 BR9  C2  C3  aromatic  1.376  0.020  1.376
 BR9  C2  BR  single    1.886  0.020  1.886
 BR9  N1  C3  aromatic  1.333  0.020  1.333
 BR9  C1  H1  single    0.930  0.020  1.080
 BR9  N   H2  single    0.890  0.020  1.040
 BR9  N   H3  single    0.890  0.020  1.040
 BR9  C3  H4  single    0.930  0.020  1.080
 BR9  N2  H5  single    0.890  0.020  1.040
 BR9  N2  H6  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
 BR9  C3  C2  BR  120.32  3.000
 BR9  BR  C2  C1  120.07  3.000
 BR9  C3  C2  C1  119.60  3.000
 BR9  H1  C1  C   119.76  3.000
 BR9  H1  C1  C2  121.09  3.000
 BR9  C   C1  C2  119.15  3.000
 BR9  H3  N   H2  109.80  3.000
 BR9  H3  N   C   114.21  3.000
 BR9  H2  N   C   113.97  3.000
 BR9  C4  C   N   119.23  3.000
 BR9  C4  C   C1  117.33  3.000
 BR9  N   C   C1  123.39  3.000
 BR9  H4  C3  N1  116.75  3.000
 BR9  H4  C3  C2  121.76  3.000
 BR9  N1  C3  C2  121.49  3.000
 BR9  C4  N1  C3  120.08  3.000
 BR9  N2  C4  N1  118.49  3.000
 BR9  N1  C4  C   122.32  3.000
 BR9  N2  C4  C   119.15  3.000
 BR9  H6  N2  H5  112.26  3.000
 BR9  H6  N2  C4  114.27  3.000
 BR9  H5  N2  C4  116.07  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
 BR9  CONST_01  C4  C   C1  C2    0.00  0.0  0
 BR9  CONST_02  C4  N1  C3  C2    0.00  0.0  0
 BR9  CONST_03  N1  C4  C   C1    0.00  0.0  0
 BR9  CONST_04  N1  C3  C2  C1    0.00  0.0  0
 BR9  CONST_05  C3  C2  C1  C     0.00  0.0  0
 BR9  CONST_06  C3  N1  C4  C     0.00  0.0  0
 BR9  CONST_07  N   C   C1  C2  180.00  0.0  0
 BR9  CONST_08  N2  C4  C   C1  180.00  0.0  0
 BR9  CONST_09  N1  C4  C   N   180.00  0.0  0
 BR9  CONST_10  BR  C2  C1  C   180.00  0.0  0
 BR9  CONST_11  N1  C3  C2  BR  180.00  0.0  0
 BR9  CONST_12  N2  C4  N1  C3  180.00  0.0  0
 BR9  CONST_13  H4  C3  C2  C1  180.00  0.0  0
 BR9  CONST_14  H1  C1  C2  C3  180.00  0.0  0
 BR9  CONST_15  H2  N   C   C1    0.00  0.0  0
 BR9  CONST_18  H6  N2  C4  C   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
 BR9  plan-1  C2  0.020
 BR9  plan-1  C1  0.020
 BR9  plan-1  N   0.020
 BR9  plan-1  C   0.020
 BR9  plan-1  BR  0.020
 BR9  plan-1  C3  0.020
 BR9  plan-1  N1  0.020
 BR9  plan-1  C4  0.020
 BR9  plan-1  N2  0.020
 BR9  plan-1  H1  0.020
 BR9  plan-1  H4  0.020
 BR9  plan-2  N   0.020
 BR9  plan-2  C   0.020
 BR9  plan-2  H2  0.020
 BR9  plan-2  H3  0.020
 BR9  plan-3  C4  0.020
 BR9  plan-3  N2  0.020
 BR9  plan-3  H5  0.020
 BR9  plan-3  H6  0.020

