# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:17:29 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (1S)-1-phenylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)c1ccccc1
#
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
 SS1  SS1  '(1S)-1-phenylethanol     '  ligand  19  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SS1
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
 SS1  O1   O  OH1   0  -0.661  -2.3450   0.8562   0.7699
 SS1  C1   C  CH1   0  -0.027  -1.6737  -0.2785   0.2709
 SS1  C2   C  CR6   0   0.105  -0.1752  -0.0755   0.1699
 SS1  C3   C  CR16  0  -0.302   0.6743  -1.1708   0.3060
 SS1  C4   C  CR16  0  -0.241   2.0481  -1.0295   0.1704
 SS1  C5   C  CR16  0  -0.272   2.5946   0.2182  -0.1028
 SS1  C6   C  CR16  0  -0.239   1.7562   1.3166  -0.2357
 SS1  C7   C  CR16  0  -0.320   0.3811   1.1713  -0.0979
 SS1  C8   C  CH3   0  -0.691  -2.2391  -0.7294  -1.0716
 SS1  HO1  H  HOH1  0   0.449  -2.5152   1.4651   0.0439
 SS1  H1   H  HCH1  0   0.240  -1.8527  -1.0730   1.0020
 SS1  H3   H  HCR6  0   0.247   0.2572  -2.1473   0.5267
 SS1  H4   H  HCR6  0   0.254   2.6927  -1.8916   0.2848
 SS1  H5   H  HCR6  0   0.254   3.6659   0.3335  -0.2056
 SS1  H6   H  HCR6  0   0.253   2.1729   2.2936  -0.4456
 SS1  H7   H  HCR6  0   0.241  -0.2513   2.0448  -0.1995
 SS1  H81  H  HCH3  0   0.229  -2.0869   0.0393  -1.8335
 SS1  H82  H  HCH3  0   0.239  -1.7422  -1.6363  -1.4151
 SS1  H83  H  HCH3  0   0.241  -3.3077  -0.9355  -0.9958

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
 SS1  O1  C1   single    1.410  0.020  1.410
 SS1  O1  HO1  single    0.850  0.020  0.980
 SS1  C1  C2   single    1.516  0.020  1.516
 SS1  C1  C8   single    1.525  0.020  1.525
 SS1  C1  H1   single    0.970  0.020  1.090
 SS1  C2  C3   aromatic  1.393  0.020  1.393
 SS1  C2  C7   aromatic  1.391  0.020  1.391
 SS1  C3  C4   aromatic  1.388  0.020  1.388
 SS1  C3  H3   single    0.930  0.020  1.080
 SS1  C4  C5   aromatic  1.389  0.020  1.389
 SS1  C4  H4   single    0.930  0.020  1.080
 SS1  C5  C6   aromatic  1.388  0.020  1.388
 SS1  C5  H5   single    0.930  0.020  1.080
 SS1  C6  C7   aromatic  1.390  0.020  1.390
 SS1  C6  H6   single    0.930  0.020  1.080
 SS1  C7  H7   single    0.930  0.020  1.080
 SS1  C8  H81  single    0.970  0.020  1.090
 SS1  C8  H82  single    0.970  0.020  1.090
 SS1  C8  H83  single    0.970  0.020  1.090

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
 SS1  HO1  O1  C1   109.05  3.000
 SS1  H1   C1  C8   108.23  3.000
 SS1  H1   C1  C2   107.67  3.000
 SS1  C8   C1  C2   110.34  3.000
 SS1  H1   C1  O1   105.67  3.000
 SS1  C8   C1  O1   111.90  3.000
 SS1  C2   C1  O1   112.75  3.000
 SS1  C7   C2  C3   118.66  3.000
 SS1  C7   C2  C1   121.88  3.000
 SS1  C3   C2  C1   119.42  3.000
 SS1  H3   C3  C4   119.49  3.000
 SS1  H3   C3  C2   119.56  3.000
 SS1  C4   C3  C2   120.95  3.000
 SS1  H4   C4  C5   120.11  3.000
 SS1  H4   C4  C3   119.87  3.000
 SS1  C5   C4  C3   120.01  3.000
 SS1  H5   C5  C6   120.30  3.000
 SS1  H5   C5  C4   120.24  3.000
 SS1  C6   C5  C4   119.46  3.000
 SS1  H6   C6  C7   119.63  3.000
 SS1  H6   C6  C5   120.01  3.000
 SS1  C7   C6  C5   120.36  3.000
 SS1  H7   C7  C6   118.96  3.000
 SS1  H7   C7  C2   120.48  3.000
 SS1  C6   C7  C2   120.56  3.000
 SS1  H83  C8  H82  108.14  3.000
 SS1  H83  C8  H81  108.53  3.000
 SS1  H82  C8  H81  107.58  3.000
 SS1  H83  C8  C1   110.97  3.000
 SS1  H82  C8  C1   110.77  3.000
 SS1  H81  C8  C1   110.74  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
 SS1  CONST_01  C5  C4  C3  C2    0.00  0.0  0
 SS1  CONST_02  C5  C6  C7  C2    0.00  0.0  0
 SS1  CONST_03  C6  C7  C2  C3    0.00  0.0  0
 SS1  CONST_04  C6  C5  C4  C3    0.00  0.0  0
 SS1  CONST_05  C7  C2  C3  C4    0.00  0.0  0
 SS1  CONST_06  C7  C6  C5  C4    0.00  0.0  0
 SS1  CONST_07  C4  C3  C2  C1  180.00  0.0  0
 SS1  CONST_08  C6  C7  C2  C1  180.00  0.0  0
 SS1  CONST_09  H4  C4  C3  C2  180.00  0.0  0
 SS1  CONST_10  H6  C6  C7  C2  180.00  0.0  0
 SS1  CONST_11  H7  C7  C2  C3  180.00  0.0  0
 SS1  CONST_12  H5  C5  C4  C3  180.00  0.0  0
 SS1  CONST_13  H3  C3  C4  C5  180.00  0.0  0

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
 SS1  chir_01  C1  O1  C2  C8  positiv

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
 SS1  plan-1  C1  0.020
 SS1  plan-1  C2  0.020
 SS1  plan-1  C3  0.020
 SS1  plan-1  C4  0.020
 SS1  plan-1  C5  0.020
 SS1  plan-1  C6  0.020
 SS1  plan-1  C7  0.020
 SS1  plan-1  H3  0.020
 SS1  plan-1  H4  0.020
 SS1  plan-1  H5  0.020
 SS1  plan-1  H6  0.020
 SS1  plan-1  H7  0.020

