# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:50:33 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4,4'-cyclohexane-1,1-diyldiphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3
#
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
 BPZ  BPZ  4,4'-cyclohexane-1,1-diyldiphenol  ligand  40  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BPZ
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
 BPZ  O2   O  OH1   0  -0.637   5.1091  -1.4679   0.1674
 BPZ  C16  C  CR6   0   0.333   3.8801  -0.9087   0.1493
 BPZ  C15  C  CR16  0  -0.371   2.9322  -1.1375   1.1451
 BPZ  C14  C  CR16  0  -0.282   1.6899  -0.5315   1.0692
 BPZ  C17  C  CR16  0  -0.322   3.5535  -0.0734  -0.9112
 BPZ  C18  C  CR16  0  -0.337   2.3026   0.5290  -0.9666
 BPZ  C7   C  CR6   0   0.193   1.3433   0.3218   0.0204
 BPZ  C5   C  CT    0  -0.232  -0.0378   0.9798   0.0144
 BPZ  C8   C  CH2   0  -0.436  -0.1354   1.8909   1.2591
 BPZ  C1   C  CH2   0  -0.432  -1.4022   2.7426   1.3218
 BPZ  C4   C  CH2   0  -0.444  -0.2310   1.8854  -1.2160
 BPZ  C3   C  CH2   0  -0.424  -1.5358   2.6714  -1.1741
 BPZ  C2   C  CH2   0  -0.426  -1.5874   3.5679   0.0558
 BPZ  C6   C  CR6   0   0.176  -1.0721  -0.1481   0.0070
 BPZ  C13  C  CR16  0  -0.288  -1.2256  -0.9337  -1.1361
 BPZ  C12  C  CR16  0  -0.370  -2.1023  -2.0050  -1.1846
 BPZ  C11  C  CR6   0   0.333  -2.8609  -2.3361  -0.0647
 BPZ  O1   O  OH1   0  -0.636  -3.7329  -3.3665  -0.0484
 BPZ  C10  C  CR16  0  -0.326  -2.7159  -1.5785   1.0908
 BPZ  C9   C  CR16  0  -0.324  -1.8329  -0.5070   1.1165
 BPZ  HO2  H  HOH1  0   0.472   5.2146  -2.0172   0.9517
 BPZ  H15  H  HCR6  0   0.266   3.1624  -1.7906   1.9800
 BPZ  H14  H  HCR6  0   0.251   0.9705  -0.7344   1.8535
 BPZ  H17  H  HCR6  0   0.257   4.2787   0.1104  -1.6946
 BPZ  H18  H  HCR6  0   0.250   2.0945   1.1727  -1.8104
 BPZ  H8   H  HCH2  0   0.235  -0.0284   1.3075   2.1770
 BPZ  H8A  H  HCH2  0   0.235   0.7334   2.5570   1.2333
 BPZ  H1   H  HCH2  0   0.217  -2.2813   2.1075   1.4600
 BPZ  H1A  H  HCH2  0   0.230  -1.3509   3.3926   2.1988
 BPZ  H4   H  HCH2  0   0.227   0.5974   2.6013  -1.2565
 BPZ  H4A  H  HCH2  0   0.239  -0.1742   1.3073  -2.1406
 BPZ  H3   H  HCH2  0   0.228  -1.6232   3.2688  -2.0849
 BPZ  H3A  H  HCH2  0   0.216  -2.3890   1.9852  -1.1687
 BPZ  H2   H  HCH2  0   0.226  -2.5324   4.1155   0.0943
 BPZ  H2A  H  HCH2  0   0.208  -0.7929   4.3191  -0.0139
 BPZ  H13  H  HCR6  0   0.250  -0.6390  -0.7224  -2.0219
 BPZ  H12  H  HCR6  0   0.266  -2.1871  -2.5867  -2.0961
 BPZ  HO1  H  HOH1  0   0.472  -3.7449  -3.8088  -0.9042
 BPZ  H10  H  HCR6  0   0.257  -3.2943  -1.8250   1.9730
 BPZ  H9   H  HCR6  0   0.251  -1.7550   0.0481   2.0415

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
 BPZ  O2   C16  single    1.350  0.020  1.350
 BPZ  O2   HO2  single    0.850  0.020  0.980
 BPZ  C16  C17  aromatic  1.389  0.020  1.389
 BPZ  C16  C15  aromatic  1.394  0.020  1.394
 BPZ  C15  C14  aromatic  1.384  0.020  1.384
 BPZ  C15  H15  single    0.930  0.020  1.080
 BPZ  C14  C7   aromatic  1.396  0.020  1.396
 BPZ  C14  H14  single    0.930  0.020  1.080
 BPZ  C17  C18  aromatic  1.390  0.020  1.390
 BPZ  C17  H17  single    0.930  0.020  1.080
 BPZ  C18  C7   aromatic  1.392  0.020  1.392
 BPZ  C18  H18  single    0.930  0.020  1.080
 BPZ  C7   C5   single    1.530  0.020  1.530
 BPZ  C5   C6   single    1.530  0.020  1.530
 BPZ  C5   C4   single    1.540  0.020  1.540
 BPZ  C5   C8   single    1.546  0.020  1.546
 BPZ  C8   C1   single    1.528  0.020  1.528
 BPZ  C8   H8   single    0.970  0.020  1.090
 BPZ  C8   H8A  single    0.970  0.020  1.090
 BPZ  C1   C2   single    1.523  0.020  1.523
 BPZ  C1   H1   single    0.970  0.020  1.090
 BPZ  C1   H1A  single    0.970  0.020  1.090
 BPZ  C3   C4   single    1.524  0.020  1.524
 BPZ  C4   H4   single    0.970  0.020  1.090
 BPZ  C4   H4A  single    0.970  0.020  1.090
 BPZ  C3   C2   single    1.523  0.020  1.523
 BPZ  C3   H3   single    0.970  0.020  1.090
 BPZ  C3   H3A  single    0.970  0.020  1.090
 BPZ  C2   H2   single    0.970  0.020  1.090
 BPZ  C2   H2A  single    0.970  0.020  1.090
 BPZ  C13  C6   aromatic  1.395  0.020  1.395
 BPZ  C6   C9   aromatic  1.392  0.020  1.392
 BPZ  C13  C12  aromatic  1.385  0.020  1.385
 BPZ  C13  H13  single    0.930  0.020  1.080
 BPZ  C12  C11  aromatic  1.393  0.020  1.393
 BPZ  C12  H12  single    0.930  0.020  1.080
 BPZ  C11  O1   single    1.350  0.020  1.350
 BPZ  C11  C10  aromatic  1.389  0.020  1.389
 BPZ  O1   HO1  single    0.850  0.020  0.980
 BPZ  C9   C10  aromatic  1.389  0.020  1.389
 BPZ  C10  H10  single    0.930  0.020  1.080
 BPZ  C9   H9   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
 BPZ  HO2  O2   C16  110.28  3.000
 BPZ  C17  C16  C15  118.97  3.000
 BPZ  C15  C16  O2   122.78  3.000
 BPZ  C17  C16  O2   118.25  3.000
 BPZ  H15  C15  C14  119.76  3.000
 BPZ  H15  C15  C16  120.29  3.000
 BPZ  C14  C15  C16  119.95  3.000
 BPZ  H14  C14  C7   119.58  3.000
 BPZ  H14  C14  C15  118.30  3.000
 BPZ  C7   C14  C15  122.12  3.000
 BPZ  H17  C17  C18  120.02  3.000
 BPZ  H17  C17  C16  119.79  3.000
 BPZ  C18  C17  C16  120.19  3.000
 BPZ  H18  C18  C7   120.61  3.000
 BPZ  H18  C18  C17  117.54  3.000
 BPZ  C7   C18  C17  121.85  3.000
 BPZ  C5   C7   C18  123.74  3.000
 BPZ  C5   C7   C14  119.34  3.000
 BPZ  C18  C7   C14  116.92  3.000
 BPZ  C6   C5   C4   110.16  3.000
 BPZ  C4   C5   C8   106.79  3.000
 BPZ  C6   C5   C8   113.31  3.000
 BPZ  C8   C5   C7   107.91  3.000
 BPZ  C4   C5   C7   111.68  3.000
 BPZ  C6   C5   C7   107.05  3.000
 BPZ  H8A  C8   H8   105.48  3.000
 BPZ  H8A  C8   C1   108.65  3.000
 BPZ  H8   C8   C1   110.14  3.000
 BPZ  H8A  C8   C5   106.82  3.000
 BPZ  H8   C8   C5   110.82  3.000
 BPZ  C1   C8   C5   114.46  3.000
 BPZ  H1A  C1   H1   106.37  3.000
 BPZ  H1A  C1   C2   110.53  3.000
 BPZ  H1   C1   C2   108.80  3.000
 BPZ  H1A  C1   C8   109.00  3.000
 BPZ  H1   C1   C8   110.37  3.000
 BPZ  C2   C1   C8   111.65  3.000
 BPZ  H4A  C4   H4   105.98  3.000
 BPZ  H4A  C4   C3   109.93  3.000
 BPZ  H4   C4   C3   108.14  3.000
 BPZ  H4A  C4   C5   111.02  3.000
 BPZ  H4   C4   C5   108.60  3.000
 BPZ  C3   C4   C5   112.88  3.000
 BPZ  H3A  C3   H3   106.52  3.000
 BPZ  H3A  C3   C2   109.78  3.000
 BPZ  H3   C3   C2   110.40  3.000
 BPZ  H3A  C3   C4   110.12  3.000
 BPZ  H3   C3   C4   109.13  3.000
 BPZ  C2   C3   C4   110.79  3.000
 BPZ  H2A  C2   H2   106.61  3.000
 BPZ  H2A  C2   C3   109.12  3.000
 BPZ  H2   C2   C3   110.66  3.000
 BPZ  H2A  C2   C1   109.66  3.000
 BPZ  H2   C2   C1   110.33  3.000
 BPZ  C3   C2   C1   110.38  3.000
 BPZ  C9   C6   C13  116.59  3.000
 BPZ  C9   C6   C5   123.74  3.000
 BPZ  C13  C6   C5   119.55  3.000
 BPZ  H13  C13  C12  117.71  3.000
 BPZ  H13  C13  C6   120.03  3.000
 BPZ  C12  C13  C6   122.26  3.000
 BPZ  H12  C12  C11  120.38  3.000
 BPZ  H12  C12  C13  119.59  3.000
 BPZ  C11  C12  C13  120.03  3.000
 BPZ  C10  C11  O1   118.27  3.000
 BPZ  C10  C11  C12  118.84  3.000
 BPZ  O1   C11  C12  122.89  3.000
 BPZ  HO1  O1   C11  110.35  3.000
 BPZ  H10  C10  C9   120.00  3.000
 BPZ  H10  C10  C11  119.84  3.000
 BPZ  C9   C10  C11  120.16  3.000
 BPZ  H9   C9   C10  117.23  3.000
 BPZ  H9   C9   C6   120.66  3.000
 BPZ  C10  C9   C6   122.11  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
 BPZ  CONST_01  C7   C18  C17  C16     0.00   0.0  0
 BPZ  CONST_02  C7   C14  C15  C16     0.00   0.0  0
 BPZ  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 BPZ  CONST_04  C18  C7   C14  C15     0.00   0.0  0
 BPZ  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 BPZ  CONST_06  C17  C18  C7   C14     0.00   0.0  0
 BPZ  CONST_07  C11  C12  C13  C6      0.00   0.0  0
 BPZ  CONST_08  C11  C10  C9   C6      0.00   0.0  0
 BPZ  CONST_09  C10  C9   C6   C13     0.00   0.0  0
 BPZ  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 BPZ  CONST_11  C9   C6   C13  C12     0.00   0.0  0
 BPZ  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 BPZ  CONST_13  C5   C7   C14  C15   180.00   0.0  0
 BPZ  CONST_14  C5   C7   C18  C17   180.00   0.0  0
 BPZ  CONST_15  C12  C13  C6   C5    180.00   0.0  0
 BPZ  CONST_16  C10  C9   C6   C5    180.00   0.0  0
 BPZ  CONST_17  C18  C17  C16  O2    180.00   0.0  0
 BPZ  CONST_18  C14  C15  C16  O2    180.00   0.0  0
 BPZ  CONST_19  O1   C11  C12  C13   180.00   0.0  0
 BPZ  CONST_20  C9   C10  C11  O1    180.00   0.0  0
 BPZ  CONST_21  H18  C18  C17  C16   180.00   0.0  0
 BPZ  CONST_22  H14  C14  C15  C16   180.00   0.0  0
 BPZ  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 BPZ  CONST_24  H15  C15  C16  C17   180.00   0.0  0
 BPZ  CONST_25  H13  C13  C6   C5      0.00   0.0  0
 BPZ  CONST_26  H9   C9   C6   C5      0.00   0.0  0
 BPZ  CONST_27  H12  C12  C13  C6    180.00   0.0  0
 BPZ  CONST_28  H10  C10  C9   C6    180.00   0.0  0
 BPZ  Var_01    C6   C5   C7   C14   -59.52  30.0  2
 BPZ  Var_02    C13  C6   C5   C7    -70.02  30.0  2
 BPZ  Var_03    C3   C4   C5   C7   -173.79  30.0  1
 BPZ  Var_04    C1   C8   C5   C7    173.67  30.0  1
 BPZ  Var_05    C2   C3   C4   C5     59.83  30.0  1
 BPZ  Var_06    C2   C1   C8   C5    -54.18  30.0  1
 BPZ  Var_07    C3   C2   C1   C8     53.53  30.0  1
 BPZ  Var_08    C4   C3   C2   C1    -56.43  30.0  1

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
 BPZ  plan-1  O2   0.020
 BPZ  plan-1  C16  0.020
 BPZ  plan-1  C15  0.020
 BPZ  plan-1  C14  0.020
 BPZ  plan-1  C17  0.020
 BPZ  plan-1  C18  0.020
 BPZ  plan-1  C7   0.020
 BPZ  plan-1  C5   0.020
 BPZ  plan-1  H15  0.020
 BPZ  plan-1  H14  0.020
 BPZ  plan-1  H17  0.020
 BPZ  plan-1  H18  0.020
 BPZ  plan-2  C5   0.020
 BPZ  plan-2  C6   0.020
 BPZ  plan-2  C13  0.020
 BPZ  plan-2  C12  0.020
 BPZ  plan-2  C11  0.020
 BPZ  plan-2  O1   0.020
 BPZ  plan-2  C10  0.020
 BPZ  plan-2  C9   0.020
 BPZ  plan-2  H13  0.020
 BPZ  plan-2  H12  0.020
 BPZ  plan-2  H10  0.020
 BPZ  plan-2  H9   0.020

