# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:20:23 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F
#
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
 0CZ  0CZ  4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol  ligand  33  23  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0CZ
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
 0CZ  CAM  C  CR16  0  -0.298   2.4190  -0.1686   0.7740
 0CZ  CAI  C  CR16  0  -0.323   3.5691   0.6006   0.7200
 0CZ  CAQ  C  CR6   0   0.353   3.6164   1.7412  -0.0750
 0CZ  OAA  O  OH1   0  -0.625   4.7561   2.4524  -0.0960
 0CZ  CAJ  C  CR16  0  -0.374   2.4893   2.0957  -0.8105
 0CZ  CAN  C  CR16  0  -0.246   1.3436   1.3234  -0.7398
 0CZ  CAS  C  CR6   0   0.097   1.2754   0.1822   0.0585
 0CZ  CAW  C  CT    0  -0.667  -0.0080  -0.6576   0.0267
 0CZ  CAU  C  CT    0   1.084   0.1151  -1.5534  -1.2306
 0CZ  FAD  F  F     0  -0.305  -0.7979  -2.5309  -1.2886
 0CZ  FAE  F  F     0  -0.294  -0.0133  -0.8268  -2.3416
 0CZ  FAC  F  F     0  -0.289   1.3064  -2.1495  -1.2919
 0CZ  CAV  C  CT    0   1.084  -0.1713  -1.5573   1.2766
 0CZ  FAG  F  F     0  -0.305   0.6957  -2.5763   1.3256
 0CZ  FAH  F  F     0  -0.294  -0.0086  -0.8469   2.3935
 0CZ  FAF  F  F     0  -0.289  -1.3890  -2.0980   1.3337
 0CZ  CAT  C  CR6   0   0.098  -1.2519   0.2396   0.0028
 0CZ  CAO  C  CR16  0  -0.298  -2.4050  -0.0456  -0.7225
 0CZ  CAK  C  CR16  0  -0.368  -3.5187   0.7783  -0.6611
 0CZ  CAR  C  CR6   0   0.354  -3.5161   1.9068   0.1504
 0CZ  OAB  O  OH1   0  -0.626  -4.5650   2.7406   0.2491
 0CZ  CAL  C  CR16  0  -0.327  -2.3772   2.1957   0.8983
 0CZ  CAP  C  CR16  0  -0.247  -1.2709   1.3715   0.8202
 0CZ  H1   H  HCR6  0   0.257   2.4597  -1.0509   1.3943
 0CZ  H2   H  HCR6  0   0.270   4.4377   0.3080   1.2963
 0CZ  H3   H  HOH1  0   0.477   4.6718   3.2097  -0.6866
 0CZ  H4   H  HCR6  0   0.277   2.5001   2.9773  -1.4412
 0CZ  H5   H  HCR6  0   0.272   0.4856   1.6428  -1.3156
 0CZ  H6   H  HCR6  0   0.259  -2.4857  -0.9149  -1.3567
 0CZ  H7   H  HCR6  0   0.277  -4.3931   0.5278  -1.2509
 0CZ  H8   H  HOH1  0   0.477  -5.2916   2.4392  -0.3082
 0CZ  H9   H  HCR6  0   0.269  -2.3585   3.0678   1.5395
 0CZ  H10  H  HCR6  0   0.270  -0.4014   1.6395   1.4052

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
 0CZ  FAC  CAU  single    1.334  0.020  1.334
 0CZ  FAD  CAU  single    1.339  0.020  1.339
 0CZ  FAE  CAU  single    1.334  0.020  1.334
 0CZ  CAU  CAW  single    1.549  0.020  1.549
 0CZ  CAO  CAK  aromatic  1.387  0.020  1.387
 0CZ  CAO  CAT  aromatic  1.392  0.020  1.392
 0CZ  FAH  CAV  single    1.334  0.020  1.334
 0CZ  CAK  CAR  aromatic  1.390  0.020  1.390
 0CZ  CAW  CAV  single    1.549  0.020  1.549
 0CZ  CAW  CAT  single    1.534  0.020  1.534
 0CZ  CAW  CAS  single    1.534  0.020  1.534
 0CZ  FAG  CAV  single    1.339  0.020  1.339
 0CZ  CAV  FAF  single    1.333  0.020  1.333
 0CZ  CAT  CAP  aromatic  1.396  0.020  1.396
 0CZ  CAM  CAS  aromatic  1.394  0.020  1.394
 0CZ  CAM  CAI  aromatic  1.385  0.020  1.385
 0CZ  CAS  CAN  aromatic  1.394  0.020  1.394
 0CZ  CAI  CAQ  aromatic  1.391  0.020  1.391
 0CZ  CAR  OAB  single    1.344  0.020  1.344
 0CZ  CAR  CAL  aromatic  1.393  0.020  1.393
 0CZ  CAN  CAJ  aromatic  1.384  0.020  1.384
 0CZ  CAP  CAL  aromatic  1.382  0.020  1.382
 0CZ  CAQ  CAJ  aromatic  1.392  0.020  1.392
 0CZ  CAQ  OAA  single    1.344  0.020  1.344
 0CZ  CAM  H1   single    0.930  0.020  1.080
 0CZ  CAI  H2   single    0.930  0.020  1.080
 0CZ  OAA  H3   single    0.850  0.020  0.980
 0CZ  CAJ  H4   single    0.930  0.020  1.080
 0CZ  CAN  H5   single    0.930  0.020  1.080
 0CZ  CAO  H6   single    0.930  0.020  1.080
 0CZ  CAK  H7   single    0.930  0.020  1.080
 0CZ  OAB  H8   single    0.850  0.020  0.980
 0CZ  CAL  H9   single    0.930  0.020  1.080
 0CZ  CAP  H10  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
 0CZ  H1   CAM  CAS  122.12  3.000
 0CZ  H1   CAM  CAI  116.44  3.000
 0CZ  CAS  CAM  CAI  121.44  3.000
 0CZ  H2   CAI  CAQ  119.90  3.000
 0CZ  H2   CAI  CAM  119.70  3.000
 0CZ  CAQ  CAI  CAM  120.40  3.000
 0CZ  CAJ  CAQ  OAA  122.94  3.000
 0CZ  OAA  CAQ  CAI  118.15  3.000
 0CZ  CAJ  CAQ  CAI  118.90  3.000
 0CZ  H3   OAA  CAQ  110.57  3.000
 0CZ  H4   CAJ  CAN  119.47  3.000
 0CZ  H4   CAJ  CAQ  120.44  3.000
 0CZ  CAN  CAJ  CAQ  120.09  3.000
 0CZ  H5   CAN  CAS  120.51  3.000
 0CZ  H5   CAN  CAJ  117.70  3.000
 0CZ  CAS  CAN  CAJ  121.78  3.000
 0CZ  CAW  CAS  CAN  118.50  3.000
 0CZ  CAN  CAS  CAM  117.37  3.000
 0CZ  CAW  CAS  CAM  124.00  3.000
 0CZ  CAT  CAW  CAV  105.48  3.000
 0CZ  CAT  CAW  CAU  112.96  3.000
 0CZ  CAV  CAW  CAU  109.12  3.000
 0CZ  CAT  CAW  CAS  111.01  3.000
 0CZ  CAV  CAW  CAS  112.93  3.000
 0CZ  CAU  CAW  CAS  105.49  3.000
 0CZ  FAC  CAU  FAE  106.93  3.000
 0CZ  FAE  CAU  FAD  107.21  3.000
 0CZ  FAC  CAU  FAD  106.31  3.000
 0CZ  FAE  CAU  CAW  110.71  3.000
 0CZ  FAD  CAU  CAW  113.79  3.000
 0CZ  FAC  CAU  CAW  111.52  3.000
 0CZ  FAF  CAV  FAH  106.95  3.000
 0CZ  FAF  CAV  FAG  106.33  3.000
 0CZ  FAH  CAV  FAG  107.20  3.000
 0CZ  FAF  CAV  CAW  111.49  3.000
 0CZ  FAG  CAV  CAW  113.79  3.000
 0CZ  FAH  CAV  CAW  110.70  3.000
 0CZ  CAP  CAT  CAO  117.38  3.000
 0CZ  CAP  CAT  CAW  118.43  3.000
 0CZ  CAO  CAT  CAW  124.07  3.000
 0CZ  H6   CAO  CAK  116.40  3.000
 0CZ  H6   CAO  CAT  122.23  3.000
 0CZ  CAK  CAO  CAT  121.38  3.000
 0CZ  H7   CAK  CAR  120.45  3.000
 0CZ  H7   CAK  CAO  119.11  3.000
 0CZ  CAR  CAK  CAO  120.44  3.000
 0CZ  CAL  CAR  OAB  118.05  3.000
 0CZ  CAL  CAR  CAK  118.91  3.000
 0CZ  OAB  CAR  CAK  123.04  3.000
 0CZ  H8   OAB  CAR  110.61  3.000
 0CZ  H9   CAL  CAP  120.01  3.000
 0CZ  H9   CAL  CAR  119.95  3.000
 0CZ  CAP  CAL  CAR  120.04  3.000
 0CZ  H10  CAP  CAL  117.73  3.000
 0CZ  H10  CAP  CAT  120.43  3.000
 0CZ  CAL  CAP  CAT  121.84  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
 0CZ  CONST_01  CAJ  CAN  CAS  CAM    0.00   0.0  0
 0CZ  CONST_02  CAJ  CAQ  CAI  CAM    0.00   0.0  0
 0CZ  CONST_03  CAN  CAS  CAM  CAI    0.00   0.0  0
 0CZ  CONST_04  CAN  CAJ  CAQ  CAI    0.00   0.0  0
 0CZ  CONST_05  CAS  CAM  CAI  CAQ    0.00   0.0  0
 0CZ  CONST_06  CAS  CAN  CAJ  CAQ    0.00   0.0  0
 0CZ  CONST_07  CAR  CAK  CAO  CAT    0.00   0.0  0
 0CZ  CONST_08  CAR  CAL  CAP  CAT    0.00   0.0  0
 0CZ  CONST_09  CAL  CAR  CAK  CAO    0.00   0.0  0
 0CZ  CONST_10  CAL  CAP  CAT  CAO    0.00   0.0  0
 0CZ  CONST_11  CAP  CAT  CAO  CAK    0.00   0.0  0
 0CZ  CONST_12  CAP  CAL  CAR  CAK    0.00   0.0  0
 0CZ  CONST_13  OAA  CAQ  CAI  CAM  180.00   0.0  0
 0CZ  CONST_14  CAW  CAS  CAM  CAI  180.00   0.0  0
 0CZ  CONST_15  CAN  CAJ  CAQ  OAA  180.00   0.0  0
 0CZ  CONST_16  CAW  CAS  CAN  CAJ  180.00   0.0  0
 0CZ  CONST_17  CAK  CAO  CAT  CAW  180.00   0.0  0
 0CZ  CONST_18  CAL  CAP  CAT  CAW  180.00   0.0  0
 0CZ  CONST_19  OAB  CAR  CAK  CAO  180.00   0.0  0
 0CZ  CONST_20  CAP  CAL  CAR  OAB  180.00   0.0  0
 0CZ  CONST_21  H5   CAN  CAS  CAM  180.00   0.0  0
 0CZ  CONST_22  H4   CAJ  CAQ  CAI  180.00   0.0  0
 0CZ  CONST_23  H1   CAM  CAI  CAQ  180.00   0.0  0
 0CZ  CONST_24  H2   CAI  CAQ  CAJ  180.00   0.0  0
 0CZ  CONST_25  H7   CAK  CAO  CAT  180.00   0.0  0
 0CZ  CONST_26  H9   CAL  CAP  CAT  180.00   0.0  0
 0CZ  CONST_27  H10  CAP  CAT  CAO  180.00   0.0  0
 0CZ  CONST_28  H6   CAO  CAK  CAR  180.00   0.0  0
 0CZ  Var_01    CAT  CAW  CAS  CAM  143.25  30.0  3
 0CZ  Var_02    CAO  CAT  CAW  CAS  142.71  30.0  2
 0CZ  Var_03    FAC  CAU  CAW  CAS   48.02  30.0  3
 0CZ  Var_04    FAH  CAV  CAW  CAS   50.43  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
 0CZ  plan-1  CAM  0.020
 0CZ  plan-1  CAI  0.020
 0CZ  plan-1  CAQ  0.020
 0CZ  plan-1  OAA  0.020
 0CZ  plan-1  CAJ  0.020
 0CZ  plan-1  CAN  0.020
 0CZ  plan-1  CAS  0.020
 0CZ  plan-1  CAW  0.020
 0CZ  plan-1  H1   0.020
 0CZ  plan-1  H2   0.020
 0CZ  plan-1  H4   0.020
 0CZ  plan-1  H5   0.020
 0CZ  plan-2  CAW  0.020
 0CZ  plan-2  CAT  0.020
 0CZ  plan-2  CAO  0.020
 0CZ  plan-2  CAK  0.020
 0CZ  plan-2  CAR  0.020
 0CZ  plan-2  OAB  0.020
 0CZ  plan-2  CAL  0.020
 0CZ  plan-2  CAP  0.020
 0CZ  plan-2  H6   0.020
 0CZ  plan-2  H7   0.020
 0CZ  plan-2  H9   0.020
 0CZ  plan-2  H10  0.020

