# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:42:33 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1c2cc([nH]n2)C(F)(F)C(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
 5WK  5WK  2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol  ligand  26  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5WK
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
 5WK  C10  C  CT    0   0.697   2.6418   0.2490   0.3784
 5WK  C01  C  CR6   0   0.344  -3.4547   0.6633  -0.2705
 5WK  C02  C  CR16  0  -0.342  -4.7696   0.1967  -0.2552
 5WK  C03  C  CR16  0  -0.251  -5.0469  -1.1219   0.0551
 5WK  C04  C  CR16  0  -0.267  -4.0148  -2.0051   0.3557
 5WK  C05  C  CR16  0  -0.332  -2.7111  -1.5460   0.3444
 5WK  C06  C  CR6   0  -0.097  -2.4016  -0.2186   0.0383
 5WK  C07  C  CR5   0   0.390  -1.0105   0.2301   0.0458
 5WK  C08  C  CR15  0  -0.534   0.1578  -0.4908   0.3648
 5WK  C09  C  CR5   0   0.228   1.1729   0.4192   0.2121
 5WK  N01  N  NR15  0  -0.461   0.6141   1.5775  -0.1769
 5WK  N    N  N     0  -0.368  -0.6970   1.4797  -0.2778
 5WK  F01  F  F     0  -0.329   3.2082   1.4320   0.7195
 5WK  F02  F  F     0  -0.323   2.8816  -0.6317   1.3741
 5WK  C    C  CH1   0   0.468   3.3296  -0.2463  -0.8973
 5WK  F03  F  F     0  -0.328   4.6465  -0.4242  -0.6558
 5WK  F    F  F     0  -0.326   2.8017  -1.4471  -1.2232
 5WK  H1   H  HOH1  0   0.476  -2.3062   2.1589  -0.5799
 5WK  H2   H  HCR6  0   0.263  -5.5716   0.8853  -0.4916
 5WK  H3   H  HCR6  0   0.260  -6.0743  -1.4620   0.0614
 5WK  H4   H  HCR6  0   0.255  -4.2251  -3.0384   0.5952
 5WK  H5   H  HCR6  0   0.253  -1.9091  -2.2356   0.5767
 5WK  H6   H  HCR5  0   0.290   0.2499  -1.5199   0.6679
 5WK  H7   H  HNR5  0   0.436   1.0651   2.4607  -0.3648
 5WK  H8   H  HCH1  0   0.235   3.2005   0.4505  -1.7269
 5WK  O    O  OH1   0  -0.639  -3.2637   1.9527  -0.5836

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
 5WK  C04  C03  aromatic  1.391  0.020  1.391
 5WK  C04  C05  aromatic  1.382  0.020  1.382
 5WK  C03  C02  aromatic  1.383  0.020  1.383
 5WK  C05  C06  aromatic  1.397  0.020  1.397
 5WK  C02  C01  aromatic  1.395  0.020  1.395
 5WK  C01  C06  aromatic  1.408  0.020  1.408
 5WK  C01  O    single    1.341  0.020  1.341
 5WK  C06  C07  single    1.462  0.020  1.462
 5WK  C07  C08  aromatic  1.409  0.020  1.409
 5WK  C07  N    aromatic  1.328  0.020  1.328
 5WK  C08  C09  aromatic  1.372  0.020  1.372
 5WK  N    N01  aromatic  1.319  0.020  1.319
 5WK  F01  C10  single    1.355  0.020  1.355
 5WK  C09  N01  aromatic  1.344  0.020  1.344
 5WK  C09  C10  single    1.488  0.020  1.488
 5WK  C10  F02  single    1.351  0.020  1.351
 5WK  C10  C    single    1.532  0.020  1.532
 5WK  F    C    single    1.352  0.020  1.352
 5WK  C    F03  single    1.351  0.020  1.351
 5WK  O    H1   single    0.850  0.020  0.980
 5WK  C02  H2   single    0.930  0.020  1.080
 5WK  C03  H3   single    0.930  0.020  1.080
 5WK  C04  H4   single    0.930  0.020  1.080
 5WK  C05  H5   single    0.930  0.020  1.080
 5WK  C08  H6   single    0.930  0.020  1.080
 5WK  N01  H7   single    0.860  0.020  1.020
 5WK  C    H8   single    0.970  0.020  1.090

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
 5WK  C    C10  F02  108.87  3.000
 5WK  C    C10  F01  107.71  3.000
 5WK  F02  C10  F01  108.03  3.000
 5WK  C    C10  C09  112.78  3.000
 5WK  F02  C10  C09  109.40  3.000
 5WK  F01  C10  C09  109.93  3.000
 5WK  C06  C01  C02  119.54  3.000
 5WK  C06  C01  O    123.17  3.000
 5WK  C02  C01  O    117.28  3.000
 5WK  H2   C02  C03  120.45  3.000
 5WK  H2   C02  C01  118.87  3.000
 5WK  C03  C02  C01  120.68  3.000
 5WK  H3   C03  C04  120.23  3.000
 5WK  H3   C03  C02  119.43  3.000
 5WK  C04  C03  C02  120.34  3.000
 5WK  H4   C04  C05  120.17  3.000
 5WK  H4   C04  C03  120.68  3.000
 5WK  C05  C04  C03  119.15  3.000
 5WK  H5   C05  C06  119.22  3.000
 5WK  H5   C05  C04  119.03  3.000
 5WK  C06  C05  C04  121.76  3.000
 5WK  C07  C06  C05  120.09  3.000
 5WK  C07  C06  C01  121.38  3.000
 5WK  C05  C06  C01  118.53  3.000
 5WK  N    C07  C08  109.92  3.000
 5WK  N    C07  C06  120.81  3.000
 5WK  C08  C07  C06  129.28  3.000
 5WK  H6   C08  C09  127.02  3.000
 5WK  H6   C08  C07  128.56  3.000
 5WK  C09  C08  C07  104.41  3.000
 5WK  N01  C09  C08  107.24  3.000
 5WK  N01  C09  C10  122.79  3.000
 5WK  C08  C09  C10  129.95  3.000
 5WK  H7   N01  N    119.66  3.000
 5WK  H7   N01  C09  128.49  3.000
 5WK  N    N01  C09  111.83  3.000
 5WK  N01  N    C07  106.60  3.000
 5WK  H8   C    F    109.75  3.000
 5WK  H8   C    F03  109.60  3.000
 5WK  F    C    F03  107.87  3.000
 5WK  H8   C    C10  111.94  3.000
 5WK  F03  C    C10  109.36  3.000
 5WK  F    C    C10  108.22  3.000
 5WK  H1   O    C01  109.93  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
 5WK  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 5WK  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 5WK  CONST_03  C08  C07  C06  C01   180.00   0.0  0
 5WK  CONST_04  N    C07  C06  C01     0.00   0.0  0
 5WK  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 5WK  CONST_06  C05  C06  C01  C02     0.00   0.0  0
 5WK  CONST_07  C07  C06  C01  C02   180.00   0.0  0
 5WK  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 5WK  CONST_09  C06  C01  C02  C03     0.00   0.0  0
 5WK  CONST_10  C07  C06  C05  C04   180.00   0.0  0
 5WK  CONST_11  C08  C07  C06  C05     0.00   0.0  0
 5WK  CONST_12  N    C07  C06  C05   180.00   0.0  0
 5WK  CONST_13  C09  C08  C07  C06   180.00   0.0  0
 5WK  CONST_14  N01  N    C07  C06   180.00   0.0  0
 5WK  CONST_15  N01  C09  C08  C07     0.00   0.0  0
 5WK  CONST_16  C09  N01  N    C07     0.00   0.0  0
 5WK  CONST_17  N01  N    C07  C08     0.00   0.0  0
 5WK  CONST_18  N    N01  C09  C08     0.00   0.0  0
 5WK  CONST_19  N    C07  C08  C09     0.00   0.0  0
 5WK  CONST_20  C07  C08  C09  C10   180.00   0.0  0
 5WK  CONST_21  N    N01  C09  C10   180.00   0.0  0
 5WK  CONST_22  C03  C02  C01  O     180.00   0.0  0
 5WK  CONST_23  C05  C06  C01  O     180.00   0.0  0
 5WK  CONST_24  C07  C06  C01  O       0.00   0.0  0
 5WK  CONST_25  H3   C03  C02  C01   180.00   0.0  0
 5WK  CONST_26  H5   C05  C06  C01   180.00   0.0  0
 5WK  CONST_27  H4   C04  C03  C02   180.00   0.0  0
 5WK  CONST_28  H2   C02  C03  C04   180.00   0.0  0
 5WK  CONST_29  H6   C08  C07  C06     0.00   0.0  0
 5WK  CONST_30  H7   N01  N    C07   180.00   0.0  0
 5WK  Var_01    F01  C10  C09  C08  -152.88  30.0  2
 5WK  Var_02    F    C    C10  C09   -60.44  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
 5WK  plan-1  C10  0.020
 5WK  plan-1  C06  0.020
 5WK  plan-1  C07  0.020
 5WK  plan-1  C08  0.020
 5WK  plan-1  C09  0.020
 5WK  plan-1  N01  0.020
 5WK  plan-1  N    0.020
 5WK  plan-1  H6   0.020
 5WK  plan-1  H7   0.020
 5WK  plan-2  C01  0.020
 5WK  plan-2  C02  0.020
 5WK  plan-2  C03  0.020
 5WK  plan-2  C04  0.020
 5WK  plan-2  C05  0.020
 5WK  plan-2  C06  0.020
 5WK  plan-2  C07  0.020
 5WK  plan-2  H2   0.020
 5WK  plan-2  H3   0.020
 5WK  plan-2  H4   0.020
 5WK  plan-2  H5   0.020
 5WK  plan-2  O    0.020

