# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:47:35 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 4-bromanylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Br)ccn1
#
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
 HEW  HEW  4-bromanylpyridin-2-amine  ligand  13  8  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HEW
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
 HEW  C4   C   CR16  0  -0.354   0.3610   1.5186  -0.0230
 HEW  C5   C   CR16  0  -0.053   1.7271   1.7301   0.0143
 HEW  N1   N   NH2   0  -0.832   3.1687  -1.4640   0.1801
 HEW  N2   N   N     0  -0.459   2.6396   0.7680   0.0641
 HEW  C3   C   CR6   0  -0.000  -0.0544   0.1905  -0.0086
 HEW  C1   C   CR6   0   0.474   2.2231  -0.4974   0.0824
 HEW  C2   C   CR16  0  -0.373   0.8556  -0.8381   0.0438
 HEW  BR1  BR  BR    0  -0.027  -1.8963  -0.2044  -0.0626
 HEW  H1   H   HCR6  0   0.281  -0.3298   2.3475  -0.0646
 HEW  H2   H   HCR6  0   0.268   2.1064   2.7462   0.0012
 HEW  H3   H   HNH2  0   0.389   4.1196  -1.2034  -0.0200
 HEW  H4   H   HNH2  0   0.398   2.9231  -2.4114  -0.0500
 HEW  H5   H   HCR6  0   0.290   0.5505  -1.8761   0.0552

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
 HEW  BR1  C3  single    1.885  0.020  1.885
 HEW  C4   C3  aromatic  1.392  0.020  1.392
 HEW  C4   C5  aromatic  1.383  0.020  1.383
 HEW  C3   C2  aromatic  1.374  0.020  1.374
 HEW  C5   N2  aromatic  1.327  0.020  1.327
 HEW  C2   C1  aromatic  1.410  0.020  1.410
 HEW  N2   C1  aromatic  1.332  0.020  1.332
 HEW  C1   N1  single    1.356  0.020  1.356
 HEW  C4   H1  single    0.930  0.020  1.080
 HEW  C5   H2  single    0.930  0.020  1.080
 HEW  N1   H3  single    0.890  0.020  1.040
 HEW  N1   H4  single    0.890  0.020  1.040
 HEW  C2   H5  single    0.930  0.020  1.080

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
 HEW  H1   C4  C3  122.83  3.000
 HEW  H1   C4  C5  121.04  3.000
 HEW  C3   C4  C5  116.13  3.000
 HEW  H2   C5  N2  116.05  3.000
 HEW  H2   C5  C4  119.23  3.000
 HEW  N2   C5  C4  124.72  3.000
 HEW  H4   N1  H3  115.43  3.000
 HEW  H4   N1  C1  119.01  3.000
 HEW  H3   N1  C1  117.40  3.000
 HEW  C1   N2  C5  118.31  3.000
 HEW  BR1  C3  C2  119.43  3.000
 HEW  C2   C3  C4  121.14  3.000
 HEW  BR1  C3  C4  119.43  3.000
 HEW  C2   C1  N2  122.16  3.000
 HEW  N2   C1  N1  117.40  3.000
 HEW  C2   C1  N1  120.41  3.000
 HEW  H5   C2  C1  120.33  3.000
 HEW  H5   C2  C3  122.12  3.000
 HEW  C1   C2  C3  117.55  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
 HEW  CONST_01  C1   C2  C3  C4    0.00  0.0  0
 HEW  CONST_02  C1   N2  C5  C4    0.00  0.0  0
 HEW  CONST_03  C2   C3  C4  C5    0.00  0.0  0
 HEW  CONST_04  C2   C1  N2  C5    0.00  0.0  0
 HEW  CONST_05  C3   C4  C5  N2    0.00  0.0  0
 HEW  CONST_06  C3   C2  C1  N2    0.00  0.0  0
 HEW  CONST_07  BR1  C3  C4  C5  180.00  0.0  0
 HEW  CONST_08  N1   C1  N2  C5  180.00  0.0  0
 HEW  CONST_09  C3   C2  C1  N1  180.00  0.0  0
 HEW  CONST_10  BR1  C3  C2  C1  180.00  0.0  0
 HEW  CONST_11  H5   C2  C3  C4  180.00  0.0  0
 HEW  CONST_12  H1   C4  C5  N2  180.00  0.0  0
 HEW  CONST_13  H2   C5  C4  C3  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
 HEW  plan-1  C4   0.020
 HEW  plan-1  C5   0.020
 HEW  plan-1  N1   0.020
 HEW  plan-1  N2   0.020
 HEW  plan-1  C3   0.020
 HEW  plan-1  C1   0.020
 HEW  plan-1  C2   0.020
 HEW  plan-1  BR1  0.020
 HEW  plan-1  H1   0.020
 HEW  plan-1  H2   0.020
 HEW  plan-1  H5   0.020
 HEW  plan-2  N1   0.020
 HEW  plan-2  C1   0.020
 HEW  plan-2  H3   0.020
 HEW  plan-2  H4   0.020

