# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:24:48 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](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
 6LY  6LY  (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol  ligand  21  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6LY
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
 6LY  C4   C   CR16  0  -0.210   0.5607   1.1518   0.1588
 6LY  C5   C   CR6   0  -0.125   1.2234  -0.0546  -0.0002
 6LY  C6   C   CR16  0  -0.214   0.5294  -1.2117  -0.3241
 6LY  C7   C   CR16  0  -0.292  -0.8460  -1.1460  -0.4824
 6LY  BR   BR  BR    0  -0.052   3.0991  -0.1251   0.2182
 6LY  C3   C   CR16  0  -0.318  -0.8177   1.1961  -0.0085
 6LY  C2   C   CR6   0   0.107  -1.5393   0.0514  -0.3252
 6LY  C1   C   CH1   0  -0.034  -3.0464   0.0590  -0.4666
 6LY  O    O   OH1   0  -0.659  -3.5593   1.3183  -0.8348
 6LY  C    C   CH2   0  -0.305  -3.7000  -0.4619   0.8122
 6LY  N    N   NH2   0  -0.799  -5.1269  -0.6496   0.6247
 6LY  H1   H   HCR6  0   0.279   1.0992   2.0563   0.4085
 6LY  H2   H   HCR6  0   0.279   1.0430  -2.1541  -0.4597
 6LY  H3   H   HCR6  0   0.263  -1.3844  -2.0503  -0.7417
 6LY  H4   H   HCR6  0   0.253  -1.3131   2.1512   0.1110
 6LY  H5   H   HCH1  0   0.244  -3.3165  -0.6222  -1.2803
 6LY  H6   H   HOH1  0   0.451  -3.5773   1.8907  -0.0599
 6LY  H7   H   HCH2  0   0.237  -3.2521  -1.4259   1.0623
 6LY  H8   H   HCH2  0   0.203  -3.4361   0.2225   1.6357
 6LY  H9   H   HNH2  0   0.352  -5.5318  -1.0143   1.4769
 6LY  H10  H   HNH2  0   0.341  -5.5732   0.2455   0.4706

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
 6LY  BR  C5   single    1.890  0.020  1.890
 6LY  C6  C5   aromatic  1.388  0.020  1.388
 6LY  C6  C7   aromatic  1.386  0.020  1.386
 6LY  C5  C4   aromatic  1.386  0.020  1.386
 6LY  C7  C2   aromatic  1.393  0.020  1.393
 6LY  C4  C3   aromatic  1.389  0.020  1.389
 6LY  N   C    single    1.451  0.020  1.451
 6LY  C2  C3   aromatic  1.390  0.020  1.390
 6LY  C2  C1   single    1.514  0.020  1.514
 6LY  C1  C    single    1.528  0.020  1.528
 6LY  C1  O    single    1.409  0.020  1.409
 6LY  C4  H1   single    0.930  0.020  1.080
 6LY  C6  H2   single    0.930  0.020  1.080
 6LY  C7  H3   single    0.930  0.020  1.080
 6LY  C3  H4   single    0.930  0.020  1.080
 6LY  C1  H5   single    0.970  0.020  1.090
 6LY  O   H6   single    0.850  0.020  0.980
 6LY  C   H7   single    0.970  0.020  1.090
 6LY  C   H8   single    0.970  0.020  1.090
 6LY  N   H9   single    0.890  0.020  1.040
 6LY  N   H10  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
 6LY  H1   C4  C3  119.67  3.000
 6LY  H1   C4  C5  121.09  3.000
 6LY  C3   C4  C5  119.24  3.000
 6LY  BR   C5  C6  119.49  3.000
 6LY  C6   C5  C4  120.91  3.000
 6LY  BR   C5  C4  119.60  3.000
 6LY  H2   C6  C7  119.87  3.000
 6LY  H2   C6  C5  121.22  3.000
 6LY  C7   C6  C5  118.91  3.000
 6LY  H3   C7  C2  119.80  3.000
 6LY  H3   C7  C6  118.73  3.000
 6LY  C2   C7  C6  121.46  3.000
 6LY  H4   C3  C2  120.95  3.000
 6LY  H4   C3  C4  117.96  3.000
 6LY  C2   C3  C4  121.08  3.000
 6LY  C1   C2  C3  122.28  3.000
 6LY  C1   C2  C7  119.31  3.000
 6LY  C3   C2  C7  118.39  3.000
 6LY  H5   C1  C   107.72  3.000
 6LY  H5   C1  O   105.79  3.000
 6LY  C    C1  O   111.59  3.000
 6LY  H5   C1  C2  108.17  3.000
 6LY  O    C1  C2  113.04  3.000
 6LY  C    C1  C2  110.25  3.000
 6LY  H6   O   C1  109.13  3.000
 6LY  H8   C   H7  106.19  3.000
 6LY  H8   C   N   114.33  3.000
 6LY  H7   C   N   108.58  3.000
 6LY  H8   C   C1  108.12  3.000
 6LY  H7   C   C1  108.50  3.000
 6LY  N    C   C1  110.89  3.000
 6LY  H10  N   H9  105.70  3.000
 6LY  H10  N   C   109.81  3.000
 6LY  H9   N   C   109.35  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
 6LY  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 6LY  CONST_02  C7  C2  C3  C4    0.00   0.0  0
 6LY  CONST_03  C2  C7  C6  C5    0.00   0.0  0
 6LY  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 6LY  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 6LY  CONST_06  C3  C2  C7  C6    0.00   0.0  0
 6LY  CONST_07  C1  C2  C3  C4  180.00   0.0  0
 6LY  CONST_08  C1  C2  C7  C6  180.00   0.0  0
 6LY  CONST_09  BR  C5  C6  C7  180.00   0.0  0
 6LY  CONST_10  C3  C4  C5  BR  180.00   0.0  0
 6LY  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 6LY  CONST_12  H3  C7  C6  C5  180.00   0.0  0
 6LY  CONST_13  H4  C3  C4  C5  180.00   0.0  0
 6LY  CONST_14  H1  C4  C5  C6  180.00   0.0  0
 6LY  Var_01    H9  N   C   C1  178.71  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6LY  chir_01  C1  C2  C  O  negativ

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
 6LY  plan-1  C4  0.020
 6LY  plan-1  C5  0.020
 6LY  plan-1  C6  0.020
 6LY  plan-1  C7  0.020
 6LY  plan-1  BR  0.020
 6LY  plan-1  C3  0.020
 6LY  plan-1  C2  0.020
 6LY  plan-1  C1  0.020
 6LY  plan-1  H1  0.020
 6LY  plan-1  H2  0.020
 6LY  plan-1  H3  0.020
 6LY  plan-1  H4  0.020

