# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:47:14 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 1,1-diphenylethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 DFH  DFH  '1,1-diphenylethanol      '  ligand  29  15  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DFH
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
 DFH  C1   C  CR16  0  -0.307  -1.2521   1.0941   0.2867
 DFH  C2   C  CR16  0  -0.239  -2.4402   1.7411   0.6109
 DFH  C3   C  CR16  0  -0.268  -3.6365   1.0425   0.6316
 DFH  C4   C  CR16  0  -0.242  -3.6358  -0.3139   0.3281
 DFH  C5   C  CR16  0  -0.286  -2.4507  -0.9563   0.0063
 DFH  C6   C  CR6   0   0.092  -1.2390  -0.2609  -0.0284
 DFH  C7   C  CT    0   0.126   0.0293  -1.0359  -0.3995
 DFH  C8   C  CR6   0   0.085   1.2929  -0.2067  -0.1798
 DFH  C9   C  CR16  0  -0.295   1.6655   0.7875  -1.0855
 DFH  C10  C  CR16  0  -0.243   2.8089   1.5474  -0.8869
 DFH  C11  C  CR16  0  -0.269   3.6081   1.3296   0.2274
 DFH  O15  O  OH1   0  -0.658   0.0780  -2.2329   0.3538
 DFH  C14  C  CH3   0  -0.660  -0.0573  -1.4872  -1.8600
 DFH  C13  C  CR16  0  -0.314   2.1028  -0.4152   0.9326
 DFH  C12  C  CR16  0  -0.238   3.2479   0.3461   1.1359
 DFH  H1   H  HCR6  0   0.257  -0.3355   1.6676   0.2913
 DFH  H2   H  HCR6  0   0.256  -2.4218   2.7964   0.8510
 DFH  H3   H  HCR6  0   0.256  -4.5606   1.5456   0.8848
 DFH  H4   H  HCR6  0   0.255  -4.5613  -0.8751   0.3434
 DFH  H5   H  HCR6  0   0.256  -2.4750  -2.0153  -0.2186
 DFH  H6   H  HCR6  0   0.254   1.0580   0.9851  -1.9598
 DFH  H7   H  HCR6  0   0.255   3.0757   2.3090  -1.6085
 DFH  H8   H  HCR6  0   0.255   4.5026   1.9187   0.3825
 DFH  H9   H  HOH1  0   0.453  -0.1094  -2.0346   1.2775
 DFH  H10  H  HCH3  0   0.237  -0.1794  -0.6429  -2.5357
 DFH  H11  H  HCH3  0   0.243   0.8456  -2.0265  -2.1505
 DFH  H12  H  HCH3  0   0.244  -0.9126  -2.1480  -2.0028
 DFH  H13  H  HCR6  0   0.242   1.8627  -1.1799   1.6590
 DFH  H14  H  HCR6  0   0.255   3.8627   0.1619   2.0078

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
 DFH  C1   C2   aromatic  1.391  0.020  1.391
 DFH  C1   C6   aromatic  1.391  0.020  1.391
 DFH  O15  C7   single    1.415  0.020  1.415
 DFH  C2   C3   aromatic  1.386  0.020  1.386
 DFH  C14  C7   single    1.531  0.020  1.531
 DFH  C7   C6   single    1.532  0.020  1.532
 DFH  C7   C8   single    1.527  0.020  1.527
 DFH  C6   C5   aromatic  1.397  0.020  1.397
 DFH  C3   C4   aromatic  1.390  0.020  1.390
 DFH  C5   C4   aromatic  1.386  0.020  1.386
 DFH  C8   C9   aromatic  1.396  0.020  1.396
 DFH  C8   C13  aromatic  1.392  0.020  1.392
 DFH  C9   C10  aromatic  1.387  0.020  1.387
 DFH  C13  C12  aromatic  1.390  0.020  1.390
 DFH  C10  C11  aromatic  1.389  0.020  1.389
 DFH  C12  C11  aromatic  1.386  0.020  1.386
 DFH  C1   H1   single    0.930  0.020  1.080
 DFH  C2   H2   single    0.930  0.020  1.080
 DFH  C3   H3   single    0.930  0.020  1.080
 DFH  C4   H4   single    0.930  0.020  1.080
 DFH  C5   H5   single    0.930  0.020  1.080
 DFH  C9   H6   single    0.930  0.020  1.080
 DFH  C10  H7   single    0.930  0.020  1.080
 DFH  C11  H8   single    0.930  0.020  1.080
 DFH  O15  H9   single    0.850  0.020  0.980
 DFH  C14  H10  single    0.970  0.020  1.090
 DFH  C14  H11  single    0.970  0.020  1.090
 DFH  C14  H12  single    0.970  0.020  1.090
 DFH  C13  H13  single    0.930  0.020  1.080
 DFH  C12  H14  single    0.930  0.020  1.080

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
 DFH  H1   C1   C6   120.64  3.000
 DFH  H1   C1   C2   118.45  3.000
 DFH  C6   C1   C2   120.91  3.000
 DFH  H2   C2   C3   120.20  3.000
 DFH  H2   C2   C1   119.38  3.000
 DFH  C3   C2   C1   120.43  3.000
 DFH  H3   C3   C4   120.35  3.000
 DFH  H3   C3   C2   120.42  3.000
 DFH  C4   C3   C2   119.23  3.000
 DFH  H4   C4   C5   119.60  3.000
 DFH  H4   C4   C3   120.16  3.000
 DFH  C5   C4   C3   120.24  3.000
 DFH  H5   C5   C6   120.06  3.000
 DFH  H5   C5   C4   118.84  3.000
 DFH  C6   C5   C4   121.10  3.000
 DFH  C7   C6   C5   118.17  3.000
 DFH  C5   C6   C1   118.09  3.000
 DFH  C7   C6   C1   123.73  3.000
 DFH  C14  C7   O15  105.10  3.000
 DFH  C14  C7   C8   110.13  3.000
 DFH  O15  C7   C8   110.74  3.000
 DFH  C8   C7   C6   112.05  3.000
 DFH  C14  C7   C6   109.47  3.000
 DFH  O15  C7   C6   109.11  3.000
 DFH  C13  C8   C9   118.04  3.000
 DFH  C13  C8   C7   121.00  3.000
 DFH  C9   C8   C7   120.95  3.000
 DFH  H6   C9   C10  118.56  3.000
 DFH  H6   C9   C8   120.28  3.000
 DFH  C10  C9   C8   121.16  3.000
 DFH  H7   C10  C11  120.23  3.000
 DFH  H7   C10  C9   119.55  3.000
 DFH  C11  C10  C9   120.22  3.000
 DFH  H8   C11  C12  120.46  3.000
 DFH  H8   C11  C10  120.35  3.000
 DFH  C12  C11  C10  119.19  3.000
 DFH  H9   O15  C7   109.25  3.000
 DFH  H12  C14  H11  108.34  3.000
 DFH  H12  C14  H10  107.51  3.000
 DFH  H11  C14  H10  108.11  3.000
 DFH  H12  C14  C7   110.37  3.000
 DFH  H11  C14  C7   110.66  3.000
 DFH  H10  C14  C7   111.72  3.000
 DFH  H13  C13  C12  118.15  3.000
 DFH  H13  C13  C8   120.90  3.000
 DFH  C12  C13  C8   120.95  3.000
 DFH  H14  C12  C13  119.50  3.000
 DFH  H14  C12  C11  120.06  3.000
 DFH  C13  C12  C11  120.44  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
 DFH  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 DFH  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 DFH  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 DFH  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 DFH  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 DFH  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 DFH  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 DFH  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 DFH  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 DFH  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 DFH  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 DFH  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 DFH  CONST_13  C7   C6   C1   C2   180.00   0.0  0
 DFH  CONST_14  C7   C6   C5   C4   180.00   0.0  0
 DFH  CONST_15  C10  C9   C8   C7   180.00   0.0  0
 DFH  CONST_16  C12  C13  C8   C7   180.00   0.0  0
 DFH  CONST_17  H3   C3   C2   C1   180.00   0.0  0
 DFH  CONST_18  H5   C5   C6   C1   180.00   0.0  0
 DFH  CONST_19  H4   C4   C3   C2   180.00   0.0  0
 DFH  CONST_20  H1   C1   C2   C3   180.00   0.0  0
 DFH  CONST_21  H2   C2   C3   C4   180.00   0.0  0
 DFH  CONST_22  H7   C10  C9   C8   180.00   0.0  0
 DFH  CONST_23  H14  C12  C13  C8   180.00   0.0  0
 DFH  CONST_24  H13  C13  C8   C9   180.00   0.0  0
 DFH  CONST_25  H8   C11  C10  C9   180.00   0.0  0
 DFH  CONST_26  H6   C9   C10  C11  180.00   0.0  0
 DFH  Var_01    C8   C7   C6   C1     8.60  30.0  2
 DFH  Var_02    C9   C8   C7   C6   -77.27  30.0  2
 DFH  Var_03    H10  C14  C7   C6    58.46  30.0  3

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
 DFH  plan-1  C1   0.020
 DFH  plan-1  C2   0.020
 DFH  plan-1  C3   0.020
 DFH  plan-1  C4   0.020
 DFH  plan-1  C5   0.020
 DFH  plan-1  C6   0.020
 DFH  plan-1  C7   0.020
 DFH  plan-1  H1   0.020
 DFH  plan-1  H2   0.020
 DFH  plan-1  H3   0.020
 DFH  plan-1  H4   0.020
 DFH  plan-1  H5   0.020
 DFH  plan-2  C7   0.020
 DFH  plan-2  C8   0.020
 DFH  plan-2  C9   0.020
 DFH  plan-2  C10  0.020
 DFH  plan-2  C11  0.020
 DFH  plan-2  C13  0.020
 DFH  plan-2  C12  0.020
 DFH  plan-2  H6   0.020
 DFH  plan-2  H7   0.020
 DFH  plan-2  H8   0.020
 DFH  plan-2  H13  0.020
 DFH  plan-2  H14  0.020

