# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 09:53:25 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4,4'-propane-2,2-diyldiphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
#
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
 2OH  2OH  4,4'-propane-2,2-diyldiphenol  ligand  33  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2OH
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
 2OH  O2   O  OH1   0  -0.636   1.8099  -1.0476   4.0017
 2OH  C13  C  CR6   0   0.334   1.8351  -1.0550   2.6515
 2OH  C12  C  CR16  0  -0.372   1.7236  -2.2257   1.9038
 2OH  C11  C  CR16  0  -0.275   1.7611  -2.1691   0.5209
 2OH  C14  C  CR16  0  -0.322   1.9825   0.1570   1.9887
 2OH  C15  C  CR16  0  -0.325   2.0150   0.1927   0.6002
 2OH  C4   C  CR6   0   0.152   1.9045  -0.9633  -0.1655
 2OH  C2   C  CT    0  -0.204   1.8918  -0.9612  -1.6925
 2OH  C3   C  CH3   0  -0.659   2.2706   0.4075  -2.2739
 2OH  C5   C  CH3   0  -0.659   0.4608  -1.2813  -2.1468
 2OH  C1   C  CR6   0   0.151   2.9040  -1.9826  -2.2043
 2OH  C10  C  CR16  0  -0.273   4.2173  -1.9419  -1.7354
 2OH  C9   C  CR16  0  -0.372   5.1865  -2.8181  -2.1939
 2OH  C6   C  CR16  0  -0.325   2.6008  -2.9490  -3.1575
 2OH  C7   C  CR16  0  -0.321   3.5581  -3.8388  -3.6285
 2OH  C8   C  CR6   0   0.334   4.8609  -3.7779  -3.1506
 2OH  O1   O  OH1   0  -0.636   5.7605  -4.6618  -3.6335
 2OH  HO2  H  HOH1  0   0.472   1.6958  -1.9435   4.3368
 2OH  H12  H  HCR6  0   0.266   1.6104  -3.1829   2.4008
 2OH  H11  H  HCR6  0   0.249   1.6828  -3.0953  -0.0369
 2OH  H14  H  HCR6  0   0.258   2.0761   1.0742   2.5574
 2OH  H15  H  HCR6  0   0.250   2.1362   1.1570   0.1245
 2OH  H31  H  HCH3  0   0.231   1.5335   1.1707  -2.0168
 2OH  H32  H  HCH3  0   0.235   3.2472   0.7492  -1.9278
 2OH  H33  H  HCH3  0   0.243   2.3090   0.3466  -3.3620
 2OH  H51  H  HCH3  0   0.243  -0.2307  -0.5555  -1.7171
 2OH  H52  H  HCH3  0   0.231   0.3602  -1.2249  -3.2322
 2OH  H53  H  HCH3  0   0.235   0.1382  -2.2742  -1.8293
 2OH  H10  H  HCR6  0   0.249   4.4952  -1.2128  -0.9829
 2OH  H9   H  HCR6  0   0.266   6.1959  -2.7566  -1.8024
 2OH  H6   H  HCR6  0   0.249   1.5981  -3.0326  -3.5546
 2OH  H7   H  HCR6  0   0.257   3.2896  -4.5846  -4.3670
 2OH  HO1  H  HOH1  0   0.472   6.6240  -4.5118  -3.2344

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
 2OH  O2   C13  single    1.350  0.020  1.350
 2OH  O2   HO2  single    0.850  0.020  0.980
 2OH  C13  C12  aromatic  1.394  0.020  1.394
 2OH  C13  C14  aromatic  1.389  0.020  1.389
 2OH  C12  C11  aromatic  1.385  0.020  1.385
 2OH  C12  H12  single    0.930  0.020  1.080
 2OH  C11  C4   aromatic  1.395  0.020  1.395
 2OH  C11  H11  single    0.930  0.020  1.080
 2OH  C14  C15  aromatic  1.389  0.020  1.389
 2OH  C14  H14  single    0.930  0.020  1.080
 2OH  C15  C4   aromatic  1.391  0.020  1.391
 2OH  C15  H15  single    0.930  0.020  1.080
 2OH  C4   C2   single    1.527  0.020  1.527
 2OH  C2   C1   single    1.526  0.020  1.526
 2OH  C2   C3   single    1.535  0.020  1.535
 2OH  C2   C5   single    1.535  0.020  1.535
 2OH  C3   H31  single    0.970  0.020  1.090
 2OH  C3   H32  single    0.970  0.020  1.090
 2OH  C3   H33  single    0.970  0.020  1.090
 2OH  C5   H51  single    0.970  0.020  1.090
 2OH  C5   H52  single    0.970  0.020  1.090
 2OH  C5   H53  single    0.970  0.020  1.090
 2OH  C1   C10  aromatic  1.395  0.020  1.395
 2OH  C1   C6   aromatic  1.391  0.020  1.391
 2OH  C10  C9   aromatic  1.385  0.020  1.385
 2OH  C10  H10  single    0.930  0.020  1.080
 2OH  C9   C8   aromatic  1.394  0.020  1.394
 2OH  C9   H9   single    0.930  0.020  1.080
 2OH  C6   C7   aromatic  1.389  0.020  1.389
 2OH  C6   H6   single    0.930  0.020  1.080
 2OH  C7   C8   aromatic  1.389  0.020  1.389
 2OH  C7   H7   single    0.930  0.020  1.080
 2OH  C8   O1   single    1.350  0.020  1.350
 2OH  O1   HO1  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
 2OH  HO2  O2   C13  110.18  3.000
 2OH  C14  C13  C12  119.04  3.000
 2OH  C14  C13  O2   118.30  3.000
 2OH  C12  C13  O2   122.66  3.000
 2OH  H12  C12  C11  119.78  3.000
 2OH  H12  C12  C13  120.26  3.000
 2OH  C11  C12  C13  119.96  3.000
 2OH  H11  C11  C4   119.52  3.000
 2OH  H11  C11  C12  118.49  3.000
 2OH  C4   C11  C12  121.98  3.000
 2OH  H14  C14  C15  120.06  3.000
 2OH  H14  C14  C13  119.83  3.000
 2OH  C15  C14  C13  120.11  3.000
 2OH  H15  C15  C4   120.50  3.000
 2OH  H15  C15  C14  117.70  3.000
 2OH  C4   C15  C14  121.80  3.000
 2OH  C2   C4   C15  123.36  3.000
 2OH  C2   C4   C11  119.50  3.000
 2OH  C15  C4   C11  117.11  3.000
 2OH  C1   C2   C5   112.29  3.000
 2OH  C5   C2   C3   107.69  3.000
 2OH  C1   C2   C3   107.83  3.000
 2OH  C5   C2   C4   107.66  3.000
 2OH  C3   C2   C4   112.22  3.000
 2OH  C1   C2   C4   109.20  3.000
 2OH  H33  C3   H32  107.61  3.000
 2OH  H33  C3   H31  107.33  3.000
 2OH  H32  C3   H31  108.10  3.000
 2OH  H33  C3   C2   109.69  3.000
 2OH  H32  C3   C2   112.34  3.000
 2OH  H31  C3   C2   111.57  3.000
 2OH  H53  C5   H52  108.00  3.000
 2OH  H53  C5   H51  107.66  3.000
 2OH  H52  C5   H51  107.40  3.000
 2OH  H53  C5   C2   112.28  3.000
 2OH  H52  C5   C2   111.68  3.000
 2OH  H51  C5   C2   109.61  3.000
 2OH  C6   C1   C10  117.12  3.000
 2OH  C6   C1   C2   123.38  3.000
 2OH  C10  C1   C2   119.48  3.000
 2OH  H10  C10  C9   118.43  3.000
 2OH  H10  C10  C1   119.62  3.000
 2OH  C9   C10  C1   121.95  3.000
 2OH  H9   C9   C8   120.28  3.000
 2OH  H9   C9   C10  119.74  3.000
 2OH  C8   C9   C10  119.97  3.000
 2OH  H6   C6   C7   117.69  3.000
 2OH  H6   C6   C1   120.49  3.000
 2OH  C7   C6   C1   121.81  3.000
 2OH  H7   C7   C8   119.81  3.000
 2OH  H7   C7   C6   120.08  3.000
 2OH  C8   C7   C6   120.10  3.000
 2OH  O1   C8   C7   118.23  3.000
 2OH  O1   C8   C9   122.72  3.000
 2OH  C7   C8   C9   119.04  3.000
 2OH  HO1  O1   C8   110.31  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
 2OH  CONST_01  C4   C11  C12  C13    0.00   0.0  0
 2OH  CONST_02  C4   C15  C14  C13    0.00   0.0  0
 2OH  CONST_03  C15  C14  C13  C12    0.00   0.0  0
 2OH  CONST_04  C15  C4   C11  C12    0.00   0.0  0
 2OH  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 2OH  CONST_06  C14  C15  C4   C11    0.00   0.0  0
 2OH  CONST_07  C8   C9   C10  C1     0.00   0.0  0
 2OH  CONST_08  C8   C7   C6   C1     0.00   0.0  0
 2OH  CONST_09  C7   C6   C1   C10    0.00   0.0  0
 2OH  CONST_10  C7   C8   C9   C10    0.00   0.0  0
 2OH  CONST_11  C6   C1   C10  C9     0.00   0.0  0
 2OH  CONST_12  C6   C7   C8   C9     0.00   0.0  0
 2OH  CONST_13  C11  C12  C13  O2   180.00   0.0  0
 2OH  CONST_14  C15  C14  C13  O2   180.00   0.0  0
 2OH  CONST_15  C2   C4   C11  C12  180.00   0.0  0
 2OH  CONST_16  C2   C4   C15  C14  180.00   0.0  0
 2OH  CONST_17  C9   C10  C1   C2   180.00   0.0  0
 2OH  CONST_18  C7   C6   C1   C2   180.00   0.0  0
 2OH  CONST_19  O1   C8   C9   C10  180.00   0.0  0
 2OH  CONST_20  O1   C8   C7   C6   180.00   0.0  0
 2OH  CONST_21  H11  C11  C12  C13  180.00   0.0  0
 2OH  CONST_22  H15  C15  C14  C13  180.00   0.0  0
 2OH  CONST_23  H14  C14  C13  C12  180.00   0.0  0
 2OH  CONST_24  H12  C12  C13  C14  180.00   0.0  0
 2OH  CONST_25  H9   C9   C10  C1   180.00   0.0  0
 2OH  CONST_26  H7   C7   C6   C1   180.00   0.0  0
 2OH  CONST_27  H6   C6   C1   C10  180.00   0.0  0
 2OH  CONST_28  H10  C10  C1   C6   180.00   0.0  0
 2OH  Var_01    C1   C2   C4   C11  -51.89  30.0  2
 2OH  Var_02    C10  C1   C2   C4   -52.05  30.0  2
 2OH  Var_03    H31  C3   C2   C4   -64.70  30.0  3
 2OH  Var_04    H51  C5   C2   C4    56.94  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
 2OH  plan-1  O2   0.020
 2OH  plan-1  C13  0.020
 2OH  plan-1  C12  0.020
 2OH  plan-1  C11  0.020
 2OH  plan-1  C14  0.020
 2OH  plan-1  C15  0.020
 2OH  plan-1  C4   0.020
 2OH  plan-1  C2   0.020
 2OH  plan-1  H12  0.020
 2OH  plan-1  H11  0.020
 2OH  plan-1  H14  0.020
 2OH  plan-1  H15  0.020
 2OH  plan-2  C2   0.020
 2OH  plan-2  C1   0.020
 2OH  plan-2  C10  0.020
 2OH  plan-2  C9   0.020
 2OH  plan-2  C6   0.020
 2OH  plan-2  C7   0.020
 2OH  plan-2  C8   0.020
 2OH  plan-2  O1   0.020
 2OH  plan-2  H10  0.020
 2OH  plan-2  H9   0.020
 2OH  plan-2  H6   0.020
 2OH  plan-2  H7   0.020

