# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:24:33 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-amino-1-(4-bromophenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)c1ccc(Br)cc1
#
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
 47A  47A  2-amino-1-(4-bromophenyl)ethanone  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_47A
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
 47A  C4  C   CR6   0  -0.011   1.5615  -0.1755   0.0142
 47A  C5  C   CR16  0  -0.255   0.7706  -1.3242   0.0155
 47A  C6  C   C     0   0.366   3.0456  -0.3226   0.0147
 47A  C7  C   CH2   0  -0.410   3.8832   0.9344  -0.0278
 47A  BR  BR  BR    0  -0.025  -3.0874   0.1433   0.0236
 47A  C1  C   CR6   0  -0.113  -1.2081   0.0152   0.0206
 47A  C2  C   CR16  0  -0.206  -0.4464   1.1743   0.0196
 47A  C3  C   CR16  0  -0.289   0.9357   1.0698   0.0168
 47A  C   C   CR16  0  -0.214  -0.6103  -1.2386   0.0183
 47A  O   O   O     0  -0.389   3.5548  -1.4212   0.0231
 47A  N   N   NH2   0  -0.792   5.2933   0.6449   0.0677
 47A  H1  H   HCR6  0   0.274   1.2344  -2.3014   0.0134
 47A  H2  H   HCH2  0   0.245   3.5835   1.4917  -0.9293
 47A  H3  H   HCH2  0   0.265   3.5932   1.5700   0.8142
 47A  H4  H   HCR6  0   0.288  -0.9113   2.1508   0.0216
 47A  H5  H   HCR6  0   0.275   1.5149   1.9835   0.0147
 47A  H6  H   HCR6  0   0.286  -1.2061  -2.1412   0.0180
 47A  H7  H   HNH2  0   0.348   5.6123   0.1847  -0.7748
 47A  H8  H   HNH2  0   0.357   5.8017   1.5172   0.1199

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
 47A  O   C6  double    1.211  0.020  1.211
 47A  N   C7  single    1.443  0.020  1.443
 47A  C3  C2  aromatic  1.386  0.020  1.386
 47A  C3  C4  aromatic  1.394  0.020  1.394
 47A  C6  C4  single    1.491  0.020  1.491
 47A  C6  C7  single    1.511  0.020  1.511
 47A  C2  C1  aromatic  1.387  0.020  1.387
 47A  C4  C5  aromatic  1.395  0.020  1.395
 47A  C1  C   aromatic  1.389  0.020  1.389
 47A  C1  BR  single    1.884  0.020  1.884
 47A  C5  C   aromatic  1.384  0.020  1.384
 47A  C5  H1  single    0.930  0.020  1.080
 47A  C7  H2  single    0.970  0.020  1.090
 47A  C7  H3  single    0.970  0.020  1.090
 47A  C2  H4  single    0.930  0.020  1.080
 47A  C3  H5  single    0.930  0.020  1.080
 47A  C   H6  single    0.930  0.020  1.080
 47A  N   H7  single    0.890  0.020  1.040
 47A  N   H8  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
 47A  C3  C4  C6  122.34  3.000
 47A  C6  C4  C5  118.89  3.000
 47A  C3  C4  C5  118.77  3.000
 47A  H1  C5  C   118.93  3.000
 47A  H1  C5  C4  120.06  3.000
 47A  C   C5  C4  121.01  3.000
 47A  O   C6  C7  121.45  3.000
 47A  C7  C6  C4  118.01  3.000
 47A  O   C6  C4  120.52  3.000
 47A  H3  C7  H2  105.29  3.000
 47A  H3  C7  N   108.95  3.000
 47A  H2  C7  N   114.94  3.000
 47A  H3  C7  C6  108.34  3.000
 47A  H2  C7  C6  107.04  3.000
 47A  N   C7  C6  111.90  3.000
 47A  C   C1  C2  121.20  3.000
 47A  C   C1  BR  119.39  3.000
 47A  C2  C1  BR  119.41  3.000
 47A  H4  C2  C3  119.78  3.000
 47A  H4  C2  C1  121.23  3.000
 47A  C3  C2  C1  118.99  3.000
 47A  H5  C3  C2  118.05  3.000
 47A  H5  C3  C4  120.95  3.000
 47A  C2  C3  C4  121.00  3.000
 47A  H6  C   C1  121.08  3.000
 47A  H6  C   C5  119.88  3.000
 47A  C1  C   C5  119.03  3.000
 47A  H8  N   H7  106.07  3.000
 47A  H8  N   C7  108.78  3.000
 47A  H7  N   C7  110.15  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
 47A  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 47A  CONST_02  C1  C   C5  C4    0.00   0.0  0
 47A  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 47A  CONST_04  C2  C1  C   C5    0.00   0.0  0
 47A  CONST_05  C   C1  C2  C3    0.00   0.0  0
 47A  CONST_06  C   C5  C4  C3    0.00   0.0  0
 47A  CONST_07  BR  C1  C   C5  180.00   0.0  0
 47A  CONST_08  C2  C3  C4  C6  180.00   0.0  0
 47A  CONST_09  C   C5  C4  C6  180.00   0.0  0
 47A  CONST_10  C3  C2  C1  BR  180.00   0.0  0
 47A  CONST_11  H4  C2  C3  C4  180.00   0.0  0
 47A  CONST_12  H6  C   C5  C4  180.00   0.0  0
 47A  CONST_13  H5  C3  C4  C5  180.00   0.0  0
 47A  CONST_14  H1  C5  C   C1  180.00   0.0  0
 47A  Var_01    O   C6  C4  C5   -0.38  30.0  2
 47A  Var_02    N   C7  C6  C4  176.13  30.0  3
 47A  Var_03    H7  N   C7  C6   69.25  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
 47A  plan-1  C4  0.020
 47A  plan-1  C5  0.020
 47A  plan-1  C6  0.020
 47A  plan-1  BR  0.020
 47A  plan-1  C1  0.020
 47A  plan-1  C2  0.020
 47A  plan-1  C3  0.020
 47A  plan-1  C   0.020
 47A  plan-1  H1  0.020
 47A  plan-1  H4  0.020
 47A  plan-1  H5  0.020
 47A  plan-1  H6  0.020
 47A  plan-2  C4  0.020
 47A  plan-2  C6  0.020
 47A  plan-2  C7  0.020
 47A  plan-2  O   0.020

