# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 11:11:27 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(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
 L7D  L7D  1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol  ligand  48  31  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L7D
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
 L7D  C13  C  CR16  0  -0.404   2.9411  -3.0226   1.1318
 L7D  C18  C  CH2   0  -0.439   4.0842   3.5295   0.4509
 L7D  C17  C  CH2   0  -0.459   2.8456   3.1179  -0.3329
 L7D  C16  C  CR16  0  -0.191   1.4971  -1.6212  -0.8013
 L7D  C15  C  CR16  0  -0.398   1.0360  -2.8481  -0.3606
 L7D  C19  C  CH2   0  -0.439   3.7657   3.0445   1.8590
 L7D  C20  C  CH2   0  -0.440   3.0515   1.6995   1.6650
 L7D  C11  C  CR6   0  -0.180   2.6712  -1.0977  -0.2706
 L7D  C12  C  CR16  0  -0.218   3.3984  -1.7929   0.6868
 L7D  C1   C  CR16  0  -0.274  -1.1239   1.5769  -1.0705
 L7D  C2   C  CR6   0   0.017  -1.7524   0.7364  -0.1559
 L7D  C3   C  CR16  0  -0.257  -1.0099   0.2595   0.9199
 L7D  C4   C  CR16  0  -0.275   0.3221   0.6093   1.0648
 L7D  C5   C  CR6   0   0.141   0.9566   1.4470   0.1527
 L7D  C6   C  CR16  0  -0.256   0.2057   1.9298  -0.9146
 L7D  C8   C  CT    0  -0.321   2.4333   1.7411   0.2441
 L7D  C9   C  CT    0   1.034  -3.1788  -1.0675  -1.1034
 L7D  C10  C  CT    0   1.029  -4.0574   0.3206   0.8699
 L7D  F1   F  F     0  -0.290  -2.6069  -1.9928  -0.3340
 L7D  F2   F  F     0  -0.293  -4.4023  -1.4958  -1.4097
 L7D  F3   F  F     0  -0.290  -2.4836  -1.0002  -2.2364
 L7D  O1   O  OH1   0  -0.648  -3.8408   1.1367  -1.3437
 L7D  S1   S  S     0   1.223   3.2483   0.4766  -0.8396
 L7D  C14  C  CR6   0   0.555   1.7681  -3.5241   0.5992
 L7D  O2   O  OS    0  -0.654   4.6951   0.5351  -0.6265
 L7D  O3   O  OS    0  -0.655   2.7432   0.6612  -2.2002
 L7D  F4   F  F     0  -0.296  -3.9191   1.4961   1.4878
 L7D  F5   F  F     0  -0.289  -5.3490   0.1658   0.5936
 L7D  F6   F  F     0  -0.295  -3.7284  -0.6348   1.7414
 L7D  F7   F  F     0  -0.300   1.3276  -4.7113   1.0224
 L7D  H1   H  HCR6  0   0.298   3.4937  -3.5835   1.8731
 L7D  H2   H  HCH2  0   0.236   4.9744   3.0341   0.0630
 L7D  H3   H  HCH2  0   0.245   4.2566   4.6047   0.4010
 L7D  H4   H  HCH2  0   0.268   2.0335   3.8167  -0.1175
 L7D  H5   H  HCH2  0   0.270   2.9786   3.1235  -1.4153
 L7D  H6   H  HCR6  0   0.294   0.9352  -1.0815  -1.5514
 L7D  H7   H  HCR6  0   0.292   0.1243  -3.2734  -0.7571
 L7D  H8   H  HCH2  0   0.246   4.6464   2.9488   2.4938
 L7D  H9   H  HCH2  0   0.235   3.0900   3.7504   2.3465
 L7D  H10  H  HCH2  0   0.258   3.7565   0.8769   1.7852
 L7D  H11  H  HCH2  0   0.266   2.2840   1.5548   2.4223
 L7D  H12  H  HCR6  0   0.293   4.3231  -1.3973   1.0836
 L7D  H13  H  HCR6  0   0.271  -1.6510   1.9584  -1.9333
 L7D  H14  H  HCR6  0   0.268  -1.4313  -0.4056   1.6575
 L7D  H15  H  HCR6  0   0.271   0.8653   0.1893   1.9000
 L7D  H16  H  HCR6  0   0.270   0.6550   2.5809  -1.6515
 L7D  H17  H  HOH1  0   0.479  -3.7059   2.0680  -1.1276
 L7D  C7   C  CT    0  -0.196  -3.1965   0.3205  -0.4225

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
 L7D  F6   C10  single    1.334  0.020  1.334
 L7D  F1   C9   single    1.332  0.020  1.332
 L7D  F4   C10  single    1.335  0.020  1.335
 L7D  F2   C9   single    1.332  0.020  1.332
 L7D  C10  F5   single    1.330  0.020  1.330
 L7D  C10  C7   single    1.553  0.020  1.553
 L7D  C9   F3   single    1.331  0.020  1.331
 L7D  C9   C7   single    1.546  0.020  1.546
 L7D  C7   O1   single    1.389  0.020  1.389
 L7D  C7   C2   single    1.526  0.020  1.526
 L7D  C2   C3   aromatic  1.391  0.020  1.391
 L7D  C2   C1   aromatic  1.392  0.020  1.392
 L7D  C3   C4   aromatic  1.385  0.020  1.385
 L7D  F7   C14  single    1.335  0.020  1.335
 L7D  C1   C6   aromatic  1.385  0.020  1.385
 L7D  C4   C5   aromatic  1.392  0.020  1.392
 L7D  C13  C14  aromatic  1.382  0.020  1.382
 L7D  C13  C12  aromatic  1.385  0.020  1.385
 L7D  C14  C15  aromatic  1.384  0.020  1.384
 L7D  C6   C5   aromatic  1.391  0.020  1.391
 L7D  C5   C8   single    1.508  0.020  1.508
 L7D  C12  C11  aromatic  1.389  0.020  1.389
 L7D  C15  C16  aromatic  1.383  0.020  1.383
 L7D  C17  C8   single    1.549  0.020  1.549
 L7D  C17  C18  single    1.522  0.020  1.522
 L7D  C11  C16  aromatic  1.391  0.020  1.391
 L7D  C11  S1   single    1.771  0.020  1.771
 L7D  C8   C20  single    1.550  0.020  1.550
 L7D  C8   S1   single    1.854  0.020  1.854
 L7D  C18  C19  single    1.523  0.020  1.523
 L7D  C19  C20  single    1.535  0.020  1.535
 L7D  S1   O2   double    1.464  0.020  1.464
 L7D  S1   O3   double    1.463  0.020  1.463
 L7D  C13  H1   single    0.930  0.020  1.080
 L7D  C18  H2   single    0.970  0.020  1.090
 L7D  C18  H3   single    0.970  0.020  1.090
 L7D  C17  H4   single    0.970  0.020  1.090
 L7D  C17  H5   single    0.970  0.020  1.090
 L7D  C16  H6   single    0.930  0.020  1.080
 L7D  C15  H7   single    0.930  0.020  1.080
 L7D  C19  H8   single    0.970  0.020  1.090
 L7D  C19  H9   single    0.970  0.020  1.090
 L7D  C20  H10  single    0.970  0.020  1.090
 L7D  C20  H11  single    0.970  0.020  1.090
 L7D  C12  H12  single    0.930  0.020  1.080
 L7D  C1   H13  single    0.930  0.020  1.080
 L7D  C3   H14  single    0.930  0.020  1.080
 L7D  C4   H15  single    0.930  0.020  1.080
 L7D  C6   H16  single    0.930  0.020  1.080
 L7D  O1   H17  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
 L7D  H1   C13  C14  120.63  3.000
 L7D  H1   C13  C12  120.79  3.000
 L7D  C14  C13  C12  118.57  3.000
 L7D  H3   C18  H2   107.63  3.000
 L7D  H3   C18  C19  112.93  3.000
 L7D  H2   C18  C19  110.80  3.000
 L7D  H3   C18  C17  111.82  3.000
 L7D  H2   C18  C17  111.00  3.000
 L7D  C19  C18  C17  102.69  3.000
 L7D  H5   C17  H4   106.44  3.000
 L7D  H5   C17  C8   114.00  3.000
 L7D  H4   C17  C8   107.29  3.000
 L7D  H5   C17  C18  114.23  3.000
 L7D  H4   C17  C18  109.29  3.000
 L7D  C8   C17  C18  105.37  3.000
 L7D  H6   C16  C11  121.03  3.000
 L7D  H6   C16  C15  119.38  3.000
 L7D  C11  C16  C15  119.59  3.000
 L7D  H7   C15  C14  120.55  3.000
 L7D  H7   C15  C16  120.88  3.000
 L7D  C14  C15  C16  118.57  3.000
 L7D  H9   C19  H8   107.26  3.000
 L7D  H9   C19  C20  109.57  3.000
 L7D  H8   C19  C20  111.88  3.000
 L7D  H9   C19  C18  109.65  3.000
 L7D  H8   C19  C18  113.42  3.000
 L7D  C20  C19  C18  105.04  3.000
 L7D  H11  C20  H10  106.21  3.000
 L7D  H11  C20  C8   111.12  3.000
 L7D  H10  C20  C8   112.29  3.000
 L7D  H11  C20  C19  110.90  3.000
 L7D  H10  C20  C19  110.26  3.000
 L7D  C8   C20  C19  106.13  3.000
 L7D  S1   C11  C12  119.73  3.000
 L7D  S1   C11  C16  119.15  3.000
 L7D  C12  C11  C16  121.11  3.000
 L7D  H12  C12  C11  121.18  3.000
 L7D  H12  C12  C13  119.28  3.000
 L7D  C11  C12  C13  119.53  3.000
 L7D  H13  C1   C6   117.93  3.000
 L7D  H13  C1   C2   121.16  3.000
 L7D  C6   C1   C2   120.90  3.000
 L7D  C7   C2   C3   123.13  3.000
 L7D  C3   C2   C1   118.29  3.000
 L7D  C7   C2   C1   118.49  3.000
 L7D  H14  C3   C4   117.38  3.000
 L7D  H14  C3   C2   122.10  3.000
 L7D  C4   C3   C2   120.51  3.000
 L7D  H15  C4   C5   120.74  3.000
 L7D  H15  C4   C3   117.77  3.000
 L7D  C5   C4   C3   121.48  3.000
 L7D  C8   C5   C6   120.47  3.000
 L7D  C8   C5   C4   121.61  3.000
 L7D  C6   C5   C4   117.75  3.000
 L7D  H16  C6   C5   120.50  3.000
 L7D  H16  C6   C1   118.41  3.000
 L7D  C5   C6   C1   121.08  3.000
 L7D  S1   C8   C5   105.19  3.000
 L7D  S1   C8   C20  110.01  3.000
 L7D  C5   C8   C20  116.15  3.000
 L7D  S1   C8   C17  105.76  3.000
 L7D  C20  C8   C17  105.02  3.000
 L7D  C5   C8   C17  114.29  3.000
 L7D  F3   C9   F2   107.47  3.000
 L7D  F3   C9   F1   107.61  3.000
 L7D  F2   C9   F1   107.68  3.000
 L7D  F3   C9   C7   109.60  3.000
 L7D  F2   C9   C7   112.30  3.000
 L7D  F1   C9   C7   111.97  3.000
 L7D  F6   C10  F5   106.97  3.000
 L7D  F5   C10  F4   107.41  3.000
 L7D  F6   C10  F4   107.61  3.000
 L7D  F5   C10  C7   111.44  3.000
 L7D  F4   C10  C7   109.14  3.000
 L7D  F6   C10  C7   114.01  3.000
 L7D  H17  O1   C7   110.70  3.000
 L7D  O3   S1   O2   118.14  3.000
 L7D  O3   S1   C8   107.80  3.000
 L7D  O2   S1   C8   108.80  3.000
 L7D  O3   S1   C11  107.37  3.000
 L7D  O2   S1   C11  108.12  3.000
 L7D  C8   S1   C11  105.98  3.000
 L7D  F7   C14  C15  118.68  3.000
 L7D  C15  C14  C13  122.61  3.000
 L7D  F7   C14  C13  118.71  3.000
 L7D  O1   C7   C10  107.14  3.000
 L7D  O1   C7   C9   103.93  3.000
 L7D  C10  C7   C9   111.90  3.000
 L7D  O1   C7   C2   113.24  3.000
 L7D  C9   C7   C2   108.10  3.000
 L7D  C10  C7   C2   112.28  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
 L7D  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 L7D  CONST_02  C16  C11  C12  C13     0.00   0.0  0
 L7D  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 L7D  CONST_04  C12  C11  C16  C15     0.00   0.0  0
 L7D  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 L7D  CONST_06  C14  C15  C16  C11     0.00   0.0  0
 L7D  CONST_07  C4   C3   C2   C1      0.00   0.0  0
 L7D  CONST_08  C4   C5   C6   C1      0.00   0.0  0
 L7D  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 L7D  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 L7D  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 L7D  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 L7D  CONST_13  C8   C5   C6   C1    180.00   0.0  0
 L7D  CONST_14  C8   C5   C4   C3    180.00   0.0  0
 L7D  CONST_15  S1   C11  C12  C13   180.00   0.0  0
 L7D  CONST_16  F7   C14  C15  C16   180.00   0.0  0
 L7D  CONST_17  S1   C11  C16  C15   180.00   0.0  0
 L7D  CONST_18  F7   C14  C13  C12   180.00   0.0  0
 L7D  CONST_19  C7   C2   C3   C4    180.00   0.0  0
 L7D  CONST_20  C7   C2   C1   C6    180.00   0.0  0
 L7D  CONST_21  H7   C15  C14  C13   180.00   0.0  0
 L7D  CONST_22  H12  C12  C11  C16   180.00   0.0  0
 L7D  CONST_23  H1   C13  C14  C15   180.00   0.0  0
 L7D  CONST_24  H6   C16  C11  C12   180.00   0.0  0
 L7D  CONST_25  H14  C3   C2   C1    180.00   0.0  0
 L7D  CONST_26  H15  C4   C3   C2    180.00   0.0  0
 L7D  CONST_27  H16  C6   C1   C2    180.00   0.0  0
 L7D  CONST_28  H13  C1   C2   C3    180.00   0.0  0
 L7D  Var_01    C8   C20  C19  C18   -24.41  30.0  1
 L7D  Var_02    C20  C19  C18  C17    38.49  30.0  1
 L7D  Var_03    C8   C17  C18  C19   -37.97  30.0  1
 L7D  Var_04    C8   S1   C11  C16    88.26  30.0  2
 L7D  Var_05    C10  C7   C2   C1   -139.26  30.0  2
 L7D  Var_06    F6   C10  C7   C2    -68.74  30.0  3
 L7D  Var_07    F1   C9   C7   C2     60.51  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 L7D  chir_01  C8  C17  C20  C5  negativ

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
 L7D  plan-1  C13  0.020
 L7D  plan-1  C16  0.020
 L7D  plan-1  C15  0.020
 L7D  plan-1  C11  0.020
 L7D  plan-1  C12  0.020
 L7D  plan-1  S1   0.020
 L7D  plan-1  C14  0.020
 L7D  plan-1  F7   0.020
 L7D  plan-1  H1   0.020
 L7D  plan-1  H6   0.020
 L7D  plan-1  H7   0.020
 L7D  plan-1  H12  0.020
 L7D  plan-2  C1   0.020
 L7D  plan-2  C2   0.020
 L7D  plan-2  C3   0.020
 L7D  plan-2  C4   0.020
 L7D  plan-2  C5   0.020
 L7D  plan-2  C6   0.020
 L7D  plan-2  C8   0.020
 L7D  plan-2  H13  0.020
 L7D  plan-2  H14  0.020
 L7D  plan-2  H15  0.020
 L7D  plan-2  H16  0.020
 L7D  plan-2  C7   0.020

