# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:26:38 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-(3-bromophenyl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(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
 4JH  4JH  1-(3-bromophenyl)methanamine  ligand  17  9  .  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_4JH
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
 4JH  C1  C   CR6   0   0.098  -1.8425   0.1085  -0.2347
 4JH  C2  C   CR16  0  -0.283  -2.1158  -1.1851   0.2028
 4JH  C3  C   CR16  0  -0.236  -1.0864  -2.0906   0.4090
 4JH  C4  C   CR16  0  -0.249   0.2365  -1.7278   0.1886
 4JH  C5  C   CR6   0  -0.091   0.4999  -0.4373  -0.2417
 4JH  C6  C   CR16  0  -0.286  -0.5188   0.4808  -0.4509
 4JH  BR  BR  BR    0  -0.056   2.2921   0.0929  -0.5374
 4JH  C   C   CH2   0  -0.339  -2.9514   1.0959  -0.5010
 4JH  N   N   NH2   0  -0.792  -4.0287   0.9734   0.4636
 4JH  H1  H   HCR6  0   0.255  -3.1403  -1.4787   0.3878
 4JH  H2  H   HCR6  0   0.265  -1.3097  -3.0943   0.7466
 4JH  H3  H   HCR6  0   0.277   1.0338  -2.4394   0.3550
 4JH  H4  H   HCR6  0   0.272  -0.2931   1.4890  -0.7761
 4JH  H5  H   HCH2  0   0.219  -2.5162   2.1021  -0.5626
 4JH  H6  H   HCH2  0   0.246  -3.3641   0.8893  -1.4926
 4JH  H7  H   HNH2  0   0.345  -3.7247   1.3330   1.3595
 4JH  H8  H   HNH2  0   0.356  -4.8037   1.5561   0.1753

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
 4JH  N   C   single    1.451  0.020  1.451
 4JH  C   C1  single    1.508  0.020  1.508
 4JH  C6  C1  aromatic  1.392  0.020  1.392
 4JH  C6  C5  aromatic  1.387  0.020  1.387
 4JH  C1  C2  aromatic  1.393  0.020  1.393
 4JH  BR  C5  single    1.892  0.020  1.892
 4JH  C5  C4  aromatic  1.386  0.020  1.386
 4JH  C2  C3  aromatic  1.386  0.020  1.386
 4JH  C4  C3  aromatic  1.389  0.020  1.389
 4JH  C2  H1  single    0.930  0.020  1.080
 4JH  C3  H2  single    0.930  0.020  1.080
 4JH  C4  H3  single    0.930  0.020  1.080
 4JH  C6  H4  single    0.930  0.020  1.080
 4JH  C   H5  single    0.970  0.020  1.090
 4JH  C   H6  single    0.970  0.020  1.090
 4JH  N   H7  single    0.890  0.020  1.040
 4JH  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
 4JH  C   C1  C6  119.77  3.000
 4JH  C6  C1  C2  118.94  3.000
 4JH  C   C1  C2  121.27  3.000
 4JH  H1  C2  C3  120.04  3.000
 4JH  H1  C2  C1  119.46  3.000
 4JH  C3  C2  C1  120.50  3.000
 4JH  H2  C3  C4  119.22  3.000
 4JH  H2  C3  C2  119.93  3.000
 4JH  C4  C3  C2  120.85  3.000
 4JH  H3  C4  C5  121.36  3.000
 4JH  H3  C4  C3  120.37  3.000
 4JH  C5  C4  C3  118.27  3.000
 4JH  BR  C5  C6  119.11  3.000
 4JH  BR  C5  C4  119.31  3.000
 4JH  C6  C5  C4  121.57  3.000
 4JH  H4  C6  C5  120.55  3.000
 4JH  H4  C6  C1  119.59  3.000
 4JH  C5  C6  C1  119.86  3.000
 4JH  H6  C   H5  105.77  3.000
 4JH  H6  C   N   107.85  3.000
 4JH  H5  C   N   114.13  3.000
 4JH  H6  C   C1  108.29  3.000
 4JH  H5  C   C1  108.56  3.000
 4JH  N   C   C1  111.91  3.000
 4JH  H8  N   H7  106.13  3.000
 4JH  H8  N   C   109.31  3.000
 4JH  H7  N   C   109.60  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
 4JH  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 4JH  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 4JH  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 4JH  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4JH  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 4JH  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 4JH  CONST_07  BR  C5  C6  C1  180.00   0.0  0
 4JH  CONST_08  C   C1  C2  C3  180.00   0.0  0
 4JH  CONST_09  BR  C5  C4  C3  180.00   0.0  0
 4JH  CONST_10  C   C1  C6  C5  180.00   0.0  0
 4JH  CONST_11  H2  C3  C2  C1  180.00   0.0  0
 4JH  CONST_12  H4  C6  C1  C2  180.00   0.0  0
 4JH  CONST_13  H3  C4  C3  C2  180.00   0.0  0
 4JH  CONST_14  H1  C2  C3  C4  180.00   0.0  0
 4JH  Var_01    N   C   C1  C2   37.79  30.0  2
 4JH  Var_02    H7  N   C   C1   72.03  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
 4JH  plan-1  C1  0.020
 4JH  plan-1  C2  0.020
 4JH  plan-1  C3  0.020
 4JH  plan-1  C4  0.020
 4JH  plan-1  C5  0.020
 4JH  plan-1  C6  0.020
 4JH  plan-1  BR  0.020
 4JH  plan-1  C   0.020
 4JH  plan-1  H1  0.020
 4JH  plan-1  H2  0.020
 4JH  plan-1  H3  0.020
 4JH  plan-1  H4  0.020

