# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:59:59 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1R)-1-phenylethane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[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
 FEH  FEH  (1R)-1-phenylethane-1,2-diol  ligand  20  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FEH
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
 FEH  C4   C  CR16  0  -0.317   0.9797  -1.1658   0.1822
 FEH  C5   C  CR16  0  -0.238   2.3408  -1.0909   0.4543
 FEH  C6   C  CR16  0  -0.269   3.0211   0.1091   0.3047
 FEH  C7   C  CR16  0  -0.241   2.3308   1.2372  -0.1216
 FEH  C8   C  CR16  0  -0.295   0.9725   1.1595  -0.3911
 FEH  C2   C  CR6   0   0.079   0.2795  -0.0400  -0.2383
 FEH  C1   C  CH1   0  -0.047  -1.2119  -0.0778  -0.5060
 FEH  O1   O  OH1   0  -0.657  -1.6860  -1.3629  -0.8206
 FEH  C3   C  CH2   0  -0.171  -1.9493   0.5334   0.6798
 FEH  O2   O  OH1   0  -0.666  -3.3206   0.6093   0.3783
 FEH  H1   H  HCR6  0   0.243   0.4761  -2.1173   0.2975
 FEH  H2   H  HCR6  0   0.255   2.8698  -1.9774   0.7802
 FEH  H3   H  HCR6  0   0.255   4.0819   0.1653   0.5119
 FEH  H4   H  HCR6  0   0.255   2.8519   2.1773  -0.2509
 FEH  H5   H  HCR6  0   0.251   0.4453   2.0436  -0.7324
 FEH  H6   H  HCH1  0   0.246  -1.4142   0.5416  -1.3873
 FEH  H7   H  HOH1  0   0.450  -1.8180  -1.8607  -0.0070
 FEH  H8   H  HCH2  0   0.201  -1.7583  -0.0863   1.5695
 FEH  H9   H  HCH2  0   0.211  -1.5195   1.5212   0.8873
 FEH  H10  H  HOH1  0   0.457  -3.7783   0.9464   1.1536

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
 FEH  C7  C6   aromatic  1.390  0.020  1.390
 FEH  C7  C8   aromatic  1.387  0.020  1.387
 FEH  C6  C5   aromatic  1.388  0.020  1.388
 FEH  C8  C2   aromatic  1.394  0.020  1.394
 FEH  C5  C4   aromatic  1.390  0.020  1.390
 FEH  C2  C4   aromatic  1.391  0.020  1.391
 FEH  C2  C1   single    1.516  0.020  1.516
 FEH  O1  C1   single    1.405  0.020  1.405
 FEH  C1  C3   single    1.524  0.020  1.524
 FEH  C3  O2   single    1.406  0.020  1.406
 FEH  C4  H1   single    0.930  0.020  1.080
 FEH  C5  H2   single    0.930  0.020  1.080
 FEH  C6  H3   single    0.930  0.020  1.080
 FEH  C7  H4   single    0.930  0.020  1.080
 FEH  C8  H5   single    0.930  0.020  1.080
 FEH  C1  H6   single    0.970  0.020  1.090
 FEH  O1  H7   single    0.850  0.020  0.980
 FEH  C3  H8   single    0.970  0.020  1.090
 FEH  C3  H9   single    0.970  0.020  1.090
 FEH  O2  H10  single    0.850  0.020  0.980

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
 FEH  H1   C4  C2  120.62  3.000
 FEH  H1   C4  C5  118.81  3.000
 FEH  C2   C4  C5  120.57  3.000
 FEH  H2   C5  C6  120.07  3.000
 FEH  H2   C5  C4  119.56  3.000
 FEH  C6   C5  C4  120.37  3.000
 FEH  H3   C6  C7  120.23  3.000
 FEH  H3   C6  C5  120.32  3.000
 FEH  C7   C6  C5  119.45  3.000
 FEH  H4   C7  C8  119.79  3.000
 FEH  H4   C7  C6  120.17  3.000
 FEH  C8   C7  C6  120.04  3.000
 FEH  H5   C8  C2  119.63  3.000
 FEH  H5   C8  C7  119.44  3.000
 FEH  C2   C8  C7  120.92  3.000
 FEH  C1   C2  C8  119.43  3.000
 FEH  C1   C2  C4  121.91  3.000
 FEH  C8   C2  C4  118.65  3.000
 FEH  H6   C1  C3  108.03  3.000
 FEH  H6   C1  O1  105.93  3.000
 FEH  C3   C1  O1  112.18  3.000
 FEH  H6   C1  C2  108.03  3.000
 FEH  C3   C1  C2  109.19  3.000
 FEH  O1   C1  C2  113.22  3.000
 FEH  H7   O1  C1  109.26  3.000
 FEH  H9   C3  H8  106.62  3.000
 FEH  H9   C3  O2  111.97  3.000
 FEH  H8   C3  O2  111.89  3.000
 FEH  H9   C3  C1  108.58  3.000
 FEH  H8   C3  C1  108.60  3.000
 FEH  O2   C3  C1  109.07  3.000
 FEH  H10  O2  C3  108.08  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
 FEH  CONST_01  C7  C6  C5  C4    0.00  0.0  0
 FEH  CONST_02  C7  C8  C2  C4    0.00  0.0  0
 FEH  CONST_03  C8  C7  C6  C5    0.00  0.0  0
 FEH  CONST_04  C8  C2  C4  C5    0.00  0.0  0
 FEH  CONST_05  C2  C8  C7  C6    0.00  0.0  0
 FEH  CONST_06  C2  C4  C5  C6    0.00  0.0  0
 FEH  CONST_07  C1  C2  C4  C5  180.00  0.0  0
 FEH  CONST_08  C1  C2  C8  C7  180.00  0.0  0
 FEH  CONST_09  H3  C6  C5  C4  180.00  0.0  0
 FEH  CONST_10  H5  C8  C2  C4  180.00  0.0  0
 FEH  CONST_11  H4  C7  C6  C5  180.00  0.0  0
 FEH  CONST_12  H1  C4  C5  C6  180.00  0.0  0
 FEH  CONST_13  H2  C5  C6  C7  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
 FEH  chir_01  C1  C2  O1  C3  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
 FEH  plan-1  C4  0.020
 FEH  plan-1  C5  0.020
 FEH  plan-1  C6  0.020
 FEH  plan-1  C7  0.020
 FEH  plan-1  C8  0.020
 FEH  plan-1  C2  0.020
 FEH  plan-1  C1  0.020
 FEH  plan-1  H1  0.020
 FEH  plan-1  H2  0.020
 FEH  plan-1  H3  0.020
 FEH  plan-1  H4  0.020
 FEH  plan-1  H5  0.020

