# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:43:54 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: (1R,2R)-1,2-diphenylethane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]([C@H](O)c1ccccc1)c2ccccc2
#
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
 7F6  7F6  (1R,2R)-1,2-diphenylethane-1,2-diol  ligand  30  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7F6
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
 7F6  C1   C  CH1   0  -0.061   0.3999   0.0548   0.6500
 7F6  C2   C  CH1   0  -0.060  -0.4066   0.0621  -0.6706
 7F6  C3   C  CR6   0   0.131  -1.8835  -0.0810  -0.3831
 7F6  C4   C  CR16  0  -0.304  -2.4250  -1.3582  -0.2616
 7F6  C5   C  CR16  0  -0.240  -3.7644  -1.5403   0.0518
 7F6  C6   C  CR16  0  -0.270  -4.5878  -0.4391   0.2453
 7F6  C8   C  CR16  0  -0.333  -2.7161   1.0163  -0.1838
 7F6  C7   C  CR16  0  -0.239  -4.0586   0.8386   0.1242
 7F6  O1   O  OH1   0  -0.654   0.0680   1.1459   1.4715
 7F6  C9   C  CR6   0   0.132   1.8782  -0.0725   0.3630
 7F6  C14  C  CR16  0  -0.333   2.6984   1.0344   0.1660
 7F6  C13  C  CR16  0  -0.239   4.0431   0.8728  -0.1411
 7F6  C12  C  CR16  0  -0.270   4.5869  -0.3986  -0.2634
 7F6  C11  C  CR16  0  -0.239   3.7760  -1.5095  -0.0726
 7F6  C10  C  CR16  0  -0.305   2.4344  -1.3433   0.2400
 7F6  H1   H  HCH1  0   0.262   0.0862  -0.8354   1.2029
 7F6  H2   H  HCH1  0   0.263  -0.0869  -0.8165  -1.2385
 7F6  H4   H  HCR6  0   0.249  -1.7920  -2.2245  -0.4190
 7F6  H5   H  HCR6  0   0.256  -4.1652  -2.5421   0.1388
 7F6  H6   H  HCR6  0   0.256  -5.6346  -0.5753   0.4839
 7F6  H7   H  HCR6  0   0.237  -2.3420   2.0296  -0.2685
 7F6  H8   H  HCR6  0   0.257  -4.6922   1.7036   0.2721
 7F6  H9   H  HOH1  0   0.451   0.4328   1.9599   1.1112
 7F6  H10  H  HCR6  0   0.237   2.3131   2.0435   0.2526
 7F6  H11  H  HCR6  0   0.257   4.6668   1.7452  -0.2871
 7F6  H12  H  HCR6  0   0.256   5.6357  -0.5225  -0.4999
 7F6  H13  H  HCR6  0   0.256   4.1883  -2.5064  -0.1608
 7F6  H14  H  HCR6  0   0.249   1.8111  -2.2170   0.3953
 7F6  O2   O  OH1   0  -0.654  -0.0850   1.1678  -1.4759
 7F6  H3   H  HOH1  0   0.451  -0.4387   1.9755  -1.0911

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
 7F6  C13  C12  aromatic  1.388  0.020  1.388
 7F6  C13  C14  aromatic  1.389  0.020  1.389
 7F6  C12  C11  aromatic  1.389  0.020  1.389
 7F6  C14  C9   aromatic  1.392  0.020  1.392
 7F6  C11  C10  aromatic  1.388  0.020  1.388
 7F6  C9   C10  aromatic  1.393  0.020  1.393
 7F6  C9   C1   single    1.511  0.020  1.511
 7F6  C1   C2   single    1.547  0.020  1.547
 7F6  C1   O1   single    1.406  0.020  1.406
 7F6  C2   C3   single    1.511  0.020  1.511
 7F6  C8   C3   aromatic  1.392  0.020  1.392
 7F6  C8   C7   aromatic  1.389  0.020  1.389
 7F6  C3   C4   aromatic  1.393  0.020  1.393
 7F6  C7   C6   aromatic  1.388  0.020  1.388
 7F6  C4   C5   aromatic  1.388  0.020  1.388
 7F6  C6   C5   aromatic  1.389  0.020  1.389
 7F6  C1   H1   single    0.970  0.020  1.090
 7F6  C2   H2   single    0.970  0.020  1.090
 7F6  C4   H4   single    0.930  0.020  1.080
 7F6  C5   H5   single    0.930  0.020  1.080
 7F6  C6   H6   single    0.930  0.020  1.080
 7F6  C8   H7   single    0.930  0.020  1.080
 7F6  C7   H8   single    0.930  0.020  1.080
 7F6  O1   H9   single    0.850  0.020  0.980
 7F6  C14  H10  single    0.930  0.020  1.080
 7F6  C13  H11  single    0.930  0.020  1.080
 7F6  C12  H12  single    0.930  0.020  1.080
 7F6  C11  H13  single    0.930  0.020  1.080
 7F6  C10  H14  single    0.930  0.020  1.080
 7F6  C2   O2   single    1.405  0.020  1.405
 7F6  O2   H3   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
 7F6  H1   C1   C9   107.94  3.000
 7F6  H1   C1   O1   105.57  3.000
 7F6  C9   C1   O1   114.04  3.000
 7F6  H1   C1   C2   106.60  3.000
 7F6  O1   C1   C2   111.85  3.000
 7F6  C9   C1   C2   110.38  3.000
 7F6  O2   C2   H2   105.53  3.000
 7F6  O2   C2   C3   114.03  3.000
 7F6  H2   C2   C3   107.96  3.000
 7F6  O2   C2   C1   111.93  3.000
 7F6  H2   C2   C1   106.67  3.000
 7F6  C3   C2   C1   110.27  3.000
 7F6  C8   C3   C4   118.55  3.000
 7F6  C4   C3   C2   118.91  3.000
 7F6  C8   C3   C2   122.49  3.000
 7F6  H4   C4   C5   119.43  3.000
 7F6  H4   C4   C3   119.53  3.000
 7F6  C5   C4   C3   121.03  3.000
 7F6  H5   C5   C6   120.22  3.000
 7F6  H5   C5   C4   119.80  3.000
 7F6  C6   C5   C4   119.98  3.000
 7F6  H6   C6   C7   120.25  3.000
 7F6  H6   C6   C5   120.29  3.000
 7F6  C7   C6   C5   119.45  3.000
 7F6  H7   C8   C7   118.08  3.000
 7F6  H7   C8   C3   121.31  3.000
 7F6  C7   C8   C3   120.61  3.000
 7F6  H8   C7   C8   119.60  3.000
 7F6  H8   C7   C6   120.03  3.000
 7F6  C8   C7   C6   120.37  3.000
 7F6  H9   O1   C1   110.39  3.000
 7F6  C10  C9   C14  118.55  3.000
 7F6  C10  C9   C1   118.97  3.000
 7F6  C14  C9   C1   122.44  3.000
 7F6  H10  C14  C13  118.06  3.000
 7F6  H10  C14  C9   121.32  3.000
 7F6  C13  C14  C9   120.62  3.000
 7F6  H11  C13  C12  120.04  3.000
 7F6  H11  C13  C14  119.61  3.000
 7F6  C12  C13  C14  120.36  3.000
 7F6  H12  C12  C11  120.29  3.000
 7F6  H12  C12  C13  120.25  3.000
 7F6  C11  C12  C13  119.46  3.000
 7F6  H13  C11  C10  119.80  3.000
 7F6  H13  C11  C12  120.22  3.000
 7F6  C10  C11  C12  119.99  3.000
 7F6  H14  C10  C11  119.44  3.000
 7F6  H14  C10  C9   119.54  3.000
 7F6  C11  C10  C9   121.02  3.000
 7F6  H3   O2   C2   110.32  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
 7F6  CONST_01  C6   C7   C8   C3     0.00  0.0  0
 7F6  CONST_02  C6   C5   C4   C3     0.00  0.0  0
 7F6  CONST_03  C7   C8   C3   C4     0.00  0.0  0
 7F6  CONST_04  C7   C6   C5   C4     0.00  0.0  0
 7F6  CONST_05  C8   C3   C4   C5     0.00  0.0  0
 7F6  CONST_06  C8   C7   C6   C5     0.00  0.0  0
 7F6  CONST_07  C12  C13  C14  C9     0.00  0.0  0
 7F6  CONST_08  C12  C11  C10  C9     0.00  0.0  0
 7F6  CONST_09  C11  C12  C13  C14    0.00  0.0  0
 7F6  CONST_10  C11  C10  C9   C14    0.00  0.0  0
 7F6  CONST_11  C10  C11  C12  C13    0.00  0.0  0
 7F6  CONST_12  C10  C9   C14  C13    0.00  0.0  0
 7F6  CONST_13  C13  C14  C9   C1   180.00  0.0  0
 7F6  CONST_14  C11  C10  C9   C1   180.00  0.0  0
 7F6  CONST_15  C7   C8   C3   C2   180.00  0.0  0
 7F6  CONST_16  C5   C4   C3   C2   180.00  0.0  0
 7F6  CONST_17  H8   C7   C8   C3   180.00  0.0  0
 7F6  CONST_18  H5   C5   C4   C3   180.00  0.0  0
 7F6  CONST_19  H7   C8   C3   C4   180.00  0.0  0
 7F6  CONST_20  H6   C6   C5   C4   180.00  0.0  0
 7F6  CONST_21  H4   C4   C5   C6   180.00  0.0  0
 7F6  CONST_22  H11  C13  C14  C9   180.00  0.0  0
 7F6  CONST_23  H13  C11  C10  C9   180.00  0.0  0
 7F6  CONST_24  H12  C12  C13  C14  180.00  0.0  0
 7F6  CONST_25  H14  C10  C9   C14  180.00  0.0  0
 7F6  CONST_26  H10  C14  C13  C12  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
 7F6  chir_01  C1  C9  C2  O1  positiv
 7F6  chir_02  C2  O2  C1  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
 7F6  plan-1  C2   0.020
 7F6  plan-1  C3   0.020
 7F6  plan-1  C4   0.020
 7F6  plan-1  C5   0.020
 7F6  plan-1  C6   0.020
 7F6  plan-1  C8   0.020
 7F6  plan-1  C7   0.020
 7F6  plan-1  H4   0.020
 7F6  plan-1  H5   0.020
 7F6  plan-1  H6   0.020
 7F6  plan-1  H7   0.020
 7F6  plan-1  H8   0.020
 7F6  plan-2  C1   0.020
 7F6  plan-2  C9   0.020
 7F6  plan-2  C14  0.020
 7F6  plan-2  C13  0.020
 7F6  plan-2  C12  0.020
 7F6  plan-2  C11  0.020
 7F6  plan-2  C10  0.020
 7F6  plan-2  H10  0.020
 7F6  plan-2  H11  0.020
 7F6  plan-2  H12  0.020
 7F6  plan-2  H13  0.020
 7F6  plan-2  H14  0.020

