# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 20:50:28 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-[(4-bromophenyl)amino]ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCNc1ccc(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
 V5S  V5S  2-[(4-bromophenyl)amino]ethan-1-ol  ligand  21  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_V5S
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
 V5S  N    N   NH1   0  -0.676  3.7568  12.4737  23.6867
 V5S  C    C   CH2   0  -0.160  3.5751  13.4142  21.3810
 V5S  O    O   OH1   0  -0.667  2.3282  14.0000  21.6783
 V5S  BR   BR  BR    0  -0.075  3.1002   6.4519  23.3641
 V5S  C5   C   CR6   0  -0.146  3.3082   8.3305  23.4525
 V5S  C4   C   CR16  0  -0.219  4.2219   8.9661  22.6281
 V5S  C3   C   CR16  0  -0.332  4.3693  10.3437  22.6817
 V5S  C6   C   CR16  0  -0.217  2.5380   9.0741  24.3374
 V5S  C7   C   CR16  0  -0.342  2.6872  10.4466  24.3906
 V5S  C2   C   CR6   0   0.372  3.6066  11.1180  23.5677
 V5S  C1   C   CH2   0  -0.349  4.3712  13.2939  22.6695
 V5S  H10  H   HCH2  0   0.201  3.4551  12.4236  20.9241
 V5S  H11  H   HCH2  0   0.201  4.1573  14.0210  20.6748
 V5S  H    H   HOH1  0   0.453  1.7951  13.9986  20.8785
 V5S  H7   H   HCR6  0   0.272  4.8286   8.4017  21.9319
 V5S  H6   H   HCR6  0   0.269  5.0924  10.8029  22.0215
 V5S  H8   H   HCR6  0   0.272  1.8163   8.5964  24.9873
 V5S  H9   H   HCR6  0   0.264  2.0787  11.0152  25.0841
 V5S  H13  H   HCH2  0   0.258  4.5197  14.2858  23.0996
 V5S  H4   H   HCH2  0   0.242  5.3692  12.9181  22.4345
 V5S  H1   H   HNH1  0   0.381  3.0311  12.9325  24.2133

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
 V5S  C   O    single    1.409  0.020  1.409
 V5S  C4  C3   aromatic  1.386  0.020  1.386
 V5S  C4  C5   aromatic  1.385  0.020  1.385
 V5S  C3  C2   aromatic  1.402  0.020  1.402
 V5S  BR  C5   single    1.892  0.020  1.892
 V5S  C2  C7   aromatic  1.405  0.020  1.405
 V5S  C5  C6   aromatic  1.389  0.020  1.389
 V5S  C7  C6   aromatic  1.382  0.020  1.382
 V5S  C2  N    single    1.369  0.020  1.369
 V5S  C   H10  single    0.970  0.020  1.090
 V5S  C   H11  single    0.970  0.020  1.090
 V5S  O   H    single    0.850  0.020  0.980
 V5S  C4  H7   single    0.930  0.020  1.080
 V5S  C3  H6   single    0.930  0.020  1.080
 V5S  C6  H8   single    0.930  0.020  1.080
 V5S  C7  H9   single    0.930  0.020  1.080
 V5S  C1  H13  single    0.970  0.020  1.090
 V5S  C1  H4   single    0.970  0.020  1.090
 V5S  N   H1   single    0.890  0.020  1.040
 V5S  N   C1   single    1.444  0.020  1.444
 V5S  C1  C    single    1.519  0.020  1.519

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
 V5S  H1   N   C1   114.59  3.000
 V5S  C1   N   C2   123.23  3.000
 V5S  H1   N   C2   114.67  3.000
 V5S  H11  C   H10  106.80  3.000
 V5S  H11  C   C1   108.14  3.000
 V5S  H10  C   C1   109.80  3.000
 V5S  C1   C   O    108.52  3.000
 V5S  H11  C   O    112.03  3.000
 V5S  H10  C   O    111.49  3.000
 V5S  H    O   C    108.34  3.000
 V5S  C6   C5  C4   119.95  3.000
 V5S  C6   C5  BR   120.02  3.000
 V5S  C4   C5  BR   120.02  3.000
 V5S  H7   C4  C3   118.91  3.000
 V5S  H7   C4  C5   120.89  3.000
 V5S  C3   C4  C5   120.20  3.000
 V5S  H6   C3  C2   120.99  3.000
 V5S  H6   C3  C4   117.99  3.000
 V5S  C2   C3  C4   121.02  3.000
 V5S  H8   C6  C7   119.17  3.000
 V5S  H8   C6  C5   121.07  3.000
 V5S  C7   C6  C5   119.77  3.000
 V5S  H9   C7  C2   119.45  3.000
 V5S  H9   C7  C6   119.03  3.000
 V5S  C2   C7  C6   121.53  3.000
 V5S  C7   C2  C3   117.53  3.000
 V5S  C7   C2  N    119.61  3.000
 V5S  C3   C2  N    122.82  3.000
 V5S  H4   C1  H13  105.85  3.000
 V5S  H4   C1  C    108.88  3.000
 V5S  H13  C1  C    109.48  3.000
 V5S  C    C1  N    114.80  3.000
 V5S  H4   C1  N    110.18  3.000
 V5S  H13  C1  N    107.25  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
 V5S  CONST_01  C2  C3  C4  C5    0.00   0.0  0
 V5S  CONST_02  C2  C7  C6  C5    0.00   0.0  0
 V5S  CONST_03  C7  C2  C3  C4    0.00   0.0  0
 V5S  CONST_04  C7  C6  C5  C4    0.00   0.0  0
 V5S  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 V5S  CONST_06  C6  C7  C2  C3    0.00   0.0  0
 V5S  CONST_07  C4  C3  C2  N   180.00   0.0  0
 V5S  CONST_08  C6  C7  C2  N   180.00   0.0  0
 V5S  CONST_09  C3  C4  C5  BR  180.00   0.0  0
 V5S  CONST_10  C7  C6  C5  BR  180.00   0.0  0
 V5S  CONST_11  H6  C3  C4  C5  180.00   0.0  0
 V5S  CONST_12  H9  C7  C6  C5  180.00   0.0  0
 V5S  CONST_13  H8  C6  C5  C4  180.00   0.0  0
 V5S  CONST_14  H7  C4  C5  C6  180.00   0.0  0
 V5S  CONST_17  H1  N   C2  C3  180.00   0.0  0
 V5S  Var_01    C2  N   C1  C    68.15  30.0  2
 V5S  Var_02    O   C   C1  N    60.63  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
 V5S  plan-1  N   0.020
 V5S  plan-1  BR  0.020
 V5S  plan-1  C5  0.020
 V5S  plan-1  C4  0.020
 V5S  plan-1  C3  0.020
 V5S  plan-1  C6  0.020
 V5S  plan-1  C7  0.020
 V5S  plan-1  C2  0.020
 V5S  plan-1  H7  0.020
 V5S  plan-1  H6  0.020
 V5S  plan-1  H8  0.020
 V5S  plan-1  H9  0.020
 V5S  plan-2  N   0.020
 V5S  plan-2  C2  0.020
 V5S  plan-2  C1  0.020
 V5S  plan-2  H1  0.020

