# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:56:11 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](O)c1ccc(Cl)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
 6LE  6LE  (1S)-2-amino-1-(4-chlorophenyl)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_6LE
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
 6LE  C4   C   CR16  0  -0.197  -1.3666   1.2106  -0.2530
 6LE  C5   C   CR6   0  -0.056  -2.0518   0.0443   0.0526
 6LE  C6   C   CR16  0  -0.194  -1.3848  -1.1632   0.1685
 6LE  C7   C   CR16  0  -0.329  -0.0097  -1.2007  -0.0237
 6LE  CL   CL  CL    0  -0.134  -3.7704   0.1000   0.2839
 6LE  C3   C   CR16  0  -0.302   0.0054   1.1535  -0.4374
 6LE  C2   C   CR6   0   0.108   0.7040  -0.0462  -0.3227
 6LE  C1   C   CH1   0  -0.030   2.2084  -0.0460  -0.4939
 6LE  O    O   OH1   0  -0.659   2.7232  -1.3080  -0.8496
 6LE  C    C   CH2   0  -0.305   2.8853   0.5014   0.7615
 6LE  N    N   NH2   0  -0.799   4.3058   0.6994   0.5391
 6LE  H1   H   HCR6  0   0.279  -1.8929   2.1503  -0.3522
 6LE  H2   H   HCR6  0   0.278  -1.9254  -2.0701   0.4036
 6LE  H3   H   HCR6  0   0.252   0.4904  -2.1570   0.0606
 6LE  H4   H   HCR6  0   0.262   0.5375   2.0653  -0.6830
 6LE  H5   H   HCH1  0   0.244   2.4578   0.6222  -1.3250
 6LE  H6   H   HOH1  0   0.450   2.7598  -1.8659  -0.0645
 6LE  H7   H   HCH2  0   0.236   2.4341   1.4651   1.0067
 6LE  H8   H   HCH2  0   0.202   2.6462  -0.1725   1.6010
 6LE  H9   H   HNH2  0   0.352   4.7280   1.0713   1.3797
 6LE  H10  H   HNH2  0   0.341   4.7554  -0.1931   0.3792

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
 6LE  CL  C5   single    1.735  0.020  1.735
 6LE  C4  C5   aromatic  1.387  0.020  1.387
 6LE  C4  C3   aromatic  1.385  0.020  1.385
 6LE  C5  C6   aromatic  1.384  0.020  1.384
 6LE  C3  C2   aromatic  1.393  0.020  1.393
 6LE  C6  C7   aromatic  1.389  0.020  1.389
 6LE  N   C    single    1.451  0.020  1.451
 6LE  C2  C7   aromatic  1.390  0.020  1.390
 6LE  C2  C1   single    1.514  0.020  1.514
 6LE  C1  C    single    1.528  0.020  1.528
 6LE  C1  O    single    1.409  0.020  1.409
 6LE  C4  H1   single    0.930  0.020  1.080
 6LE  C6  H2   single    0.930  0.020  1.080
 6LE  C7  H3   single    0.930  0.020  1.080
 6LE  C3  H4   single    0.930  0.020  1.080
 6LE  C1  H5   single    0.970  0.020  1.090
 6LE  O   H6   single    0.850  0.020  0.980
 6LE  C   H7   single    0.970  0.020  1.090
 6LE  C   H8   single    0.970  0.020  1.090
 6LE  N   H9   single    0.890  0.020  1.040
 6LE  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
 6LE  H1   C4  C3  120.36  3.000
 6LE  H1   C4  C5  120.69  3.000
 6LE  C3   C4  C5  118.94  3.000
 6LE  CL   C5  C6  119.61  3.000
 6LE  C6   C5  C4  120.93  3.000
 6LE  CL   C5  C4  119.46  3.000
 6LE  H2   C6  C7  120.14  3.000
 6LE  H2   C6  C5  120.58  3.000
 6LE  C7   C6  C5  119.27  3.000
 6LE  H3   C7  C2  120.89  3.000
 6LE  H3   C7  C6  118.07  3.000
 6LE  C2   C7  C6  121.04  3.000
 6LE  H4   C3  C2  119.79  3.000
 6LE  H4   C3  C4  118.79  3.000
 6LE  C2   C3  C4  121.41  3.000
 6LE  C1   C2  C3  119.27  3.000
 6LE  C1   C2  C7  122.32  3.000
 6LE  C3   C2  C7  118.40  3.000
 6LE  H5   C1  C   107.70  3.000
 6LE  H5   C1  O   105.77  3.000
 6LE  C    C1  O   111.50  3.000
 6LE  H5   C1  C2  108.20  3.000
 6LE  O    C1  C2  113.05  3.000
 6LE  C    C1  C2  110.32  3.000
 6LE  H6   O   C1  109.08  3.000
 6LE  H8   C   H7  106.19  3.000
 6LE  H8   C   N   114.34  3.000
 6LE  H7   C   N   108.57  3.000
 6LE  H8   C   C1  108.09  3.000
 6LE  H7   C   C1  108.52  3.000
 6LE  N    C   C1  110.89  3.000
 6LE  H10  N   H9  105.67  3.000
 6LE  H10  N   C   109.80  3.000
 6LE  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
 6LE  CONST_01  C7  C6  C5  C4    0.00   0.0  0
 6LE  CONST_02  C7  C2  C3  C4    0.00   0.0  0
 6LE  CONST_03  C2  C3  C4  C5    0.00   0.0  0
 6LE  CONST_04  C2  C7  C6  C5    0.00   0.0  0
 6LE  CONST_05  C3  C4  C5  C6    0.00   0.0  0
 6LE  CONST_06  C3  C2  C7  C6    0.00   0.0  0
 6LE  CONST_07  C1  C2  C3  C4  180.00   0.0  0
 6LE  CONST_08  C1  C2  C7  C6  180.00   0.0  0
 6LE  CONST_09  CL  C5  C6  C7  180.00   0.0  0
 6LE  CONST_10  C3  C4  C5  CL  180.00   0.0  0
 6LE  CONST_11  H2  C6  C5  C4  180.00   0.0  0
 6LE  CONST_12  H4  C3  C4  C5  180.00   0.0  0
 6LE  CONST_13  H3  C7  C6  C5  180.00   0.0  0
 6LE  CONST_14  H1  C4  C5  C6  180.00   0.0  0
 6LE  Var_01    H9  N   C   C1  179.37  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
 6LE  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
 6LE  plan-1  C4  0.020
 6LE  plan-1  C5  0.020
 6LE  plan-1  C6  0.020
 6LE  plan-1  C7  0.020
 6LE  plan-1  CL  0.020
 6LE  plan-1  C3  0.020
 6LE  plan-1  C2  0.020
 6LE  plan-1  C1  0.020
 6LE  plan-1  H1  0.020
 6LE  plan-1  H2  0.020
 6LE  plan-1  H3  0.020
 6LE  plan-1  H4  0.020

