# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:35:31 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-bromopyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cncc(Br)c1
#
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
 BRT  BRT  5-bromopyridine-3-carboxamide  ligand  15  10  .  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_BRT
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
 BRT  C2    C   CR16  0  -0.055  -1.5311  -0.0128   1.7904
 BRT  N3    N   N     0  -0.388  -2.2891  -0.0284   0.7035
 BRT  C4    C   CR16  0  -0.029  -1.7045  -0.0208  -0.4836
 BRT  C5    C   CR6   0  -0.177  -0.3224   0.0040  -0.6216
 BRT  BR    BR  BR    0  -0.008   0.4446   0.0147  -2.3365
 BRT  C6    C   CR16  0  -0.121   0.4743   0.0205   0.5067
 BRT  C1    C   CR6   0  -0.135  -0.1406   0.0111   1.7541
 BRT  C7    C   C     0   0.520   0.7450   0.0309   2.9660
 BRT  O9    O   O     0  -0.472   1.9594   0.0762   2.8352
 BRT  N8    N   NH2   0  -0.822   0.1434  -0.0032   4.1595
 BRT  H2    H   HCR6  0   0.265  -2.0784  -0.0183   2.7257
 BRT  H4    H   HCR6  0   0.293  -2.3541  -0.0347  -1.3512
 BRT  H6    H   HCR6  0   0.299   1.5533   0.0398   0.4344
 BRT  H8N1  H   HNH2  0   0.413   0.7035   0.0124   4.9966
 BRT  H8N2  H   HNH2  0   0.418  -0.8521  -0.0452   4.2846

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
 BRT  C2  N3    aromatic  1.325  0.020  1.325
 BRT  C2  C1    aromatic  1.391  0.020  1.391
 BRT  C2  H2    single    0.930  0.020  1.080
 BRT  N3  C4    aromatic  1.323  0.020  1.323
 BRT  C4  C5    aromatic  1.389  0.020  1.389
 BRT  C4  H4    single    0.930  0.020  1.080
 BRT  C5  BR    single    1.879  0.020  1.879
 BRT  C5  C6    aromatic  1.381  0.020  1.381
 BRT  C6  C1    aromatic  1.391  0.020  1.391
 BRT  C6  H6    single    0.930  0.020  1.080
 BRT  C1  C7    single    1.501  0.020  1.501
 BRT  C7  O9    double    1.222  0.020  1.222
 BRT  C7  N8    single    1.337  0.020  1.337
 BRT  N8  H8N1  single    0.860  0.020  1.020
 BRT  N8  H8N2  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
 BRT  H2    C2  C1    121.83  3.000
 BRT  H2    C2  N3    114.77  3.000
 BRT  C1    C2  N3    123.40  3.000
 BRT  C4    N3  C2    118.88  3.000
 BRT  H4    C4  C5    121.13  3.000
 BRT  H4    C4  N3    116.95  3.000
 BRT  C5    C4  N3    121.92  3.000
 BRT  C6    C5  BR    120.67  3.000
 BRT  C6    C5  C4    119.53  3.000
 BRT  BR    C5  C4    119.80  3.000
 BRT  H6    C6  C1    120.07  3.000
 BRT  H6    C6  C5    121.40  3.000
 BRT  C1    C6  C5    118.53  3.000
 BRT  C7    C1  C6    117.60  3.000
 BRT  C7    C1  C2    124.67  3.000
 BRT  C6    C1  C2    117.74  3.000
 BRT  N8    C7  O9    122.92  3.000
 BRT  N8    C7  C1    117.06  3.000
 BRT  O9    C7  C1    120.02  3.000
 BRT  H8N2  N8  H8N1  116.64  3.000
 BRT  H8N2  N8  C7    123.94  3.000
 BRT  H8N1  N8  C7    119.42  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
 BRT  CONST_01  C5    C4  N3  C2     0.00   0.0  0
 BRT  CONST_02  C5    C6  C1  C2     0.00   0.0  0
 BRT  CONST_03  C6    C1  C2  N3     0.00   0.0  0
 BRT  CONST_04  C6    C5  C4  N3     0.00   0.0  0
 BRT  CONST_05  C1    C2  N3  C4     0.00   0.0  0
 BRT  CONST_06  C1    C6  C5  C4     0.00   0.0  0
 BRT  CONST_07  C7    C1  C2  N3   180.00   0.0  0
 BRT  CONST_08  BR    C5  C4  N3   180.00   0.0  0
 BRT  CONST_09  C7    C1  C6  C5   180.00   0.0  0
 BRT  CONST_10  C1    C6  C5  BR   180.00   0.0  0
 BRT  CONST_11  H4    C4  N3  C2   180.00   0.0  0
 BRT  CONST_12  H6    C6  C1  C2   180.00   0.0  0
 BRT  CONST_13  H2    C2  N3  C4   180.00   0.0  0
 BRT  CONST_14  H8N1  N8  C7  C1   180.00   0.0  0
 BRT  CONST_15  H8N2  N8  C7  C1     0.00   0.0  0
 BRT  Var_01    O9    C7  C1  C2  -178.65  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
 BRT  plan-1  C2    0.020
 BRT  plan-1  N3    0.020
 BRT  plan-1  C4    0.020
 BRT  plan-1  C5    0.020
 BRT  plan-1  BR    0.020
 BRT  plan-1  C6    0.020
 BRT  plan-1  C1    0.020
 BRT  plan-1  C7    0.020
 BRT  plan-1  H2    0.020
 BRT  plan-1  H4    0.020
 BRT  plan-1  H6    0.020
 BRT  plan-2  C1    0.020
 BRT  plan-2  C7    0.020
 BRT  plan-2  O9    0.020
 BRT  plan-2  N8    0.020
 BRT  plan-2  H8N1  0.020
 BRT  plan-2  H8N2  0.020

