# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:20:03 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3cc(F)c(O)cc3F
#
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
 6WU  6WU  (1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol  ligand  38  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6WU
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
 6WU  C01  C  CR16  0  -0.498   3.5023   1.3226   0.3095
 6WU  C02  C  CR6   0   0.516   2.1211   1.3057   0.3584
 6WU  C03  C  CR6   0   0.451   3.4414  -0.9811  -0.2733
 6WU  C04  C  CR6   0   0.234   4.1922   0.1612  -0.0101
 6WU  C05  C  CR6   0  -0.142   1.3574   0.1730   0.1068
 6WU  C06  C  CR16  0  -0.448   2.0683  -0.9826  -0.2261
 6WU  O01  O  OH1   0  -0.623   5.5326   0.1899  -0.0542
 6WU  F01  F  F     0  -0.305   1.5058   2.4622   0.6481
 6WU  C07  C  C     0   0.080  -0.1213   0.1667   0.1589
 6WU  C08  C  CH2   0  -0.491  -0.8409  -0.3420  -1.0599
 6WU  C09  C  CH1   0  -0.224  -2.3169  -0.6199  -0.8223
 6WU  C10  C  CT    0  -0.098  -3.0185   0.4475   0.0297
 6WU  C11  C  CH2   0  -0.477  -2.2694   0.6194   1.3597
 6WU  C12  C  C1    0  -0.254  -0.7806   0.6070   1.2311
 6WU  C13  C  CH2   0  -0.440  -2.6281  -1.9249  -0.0824
 6WU  C14  C  CH2   0  -0.488  -4.0112  -1.7005   0.5647
 6WU  C15  C  CH1   0   0.085  -4.3687  -0.2172   0.3280
 6WU  C16  C  CH3   0  -0.650  -3.1225   1.7945  -0.6749
 6WU  O02  O  OH1   0  -0.679  -5.2126  -0.0459  -0.7922
 6WU  F02  F  F     0  -0.323   4.1041  -2.1143  -0.5808
 6WU  H1   H  HCR6  0   0.296   4.0451   2.2374   0.5119
 6WU  H2   H  HCR6  0   0.286   1.5415  -1.9049  -0.4376
 6WU  H3   H  HOH1  0   0.480   5.8915  -0.6642  -0.3222
 6WU  H4   H  HCH2  0   0.251  -0.7237   0.3966  -1.8617
 6WU  H5   H  HCH2  0   0.245  -0.3544  -1.2478  -1.4354
 6WU  H6   H  HCH1  0   0.231  -2.8130  -0.6522  -1.7971
 6WU  H7   H  HCH2  0   0.247  -2.5846   1.5565   1.8304
 6WU  H8   H  HCH2  0   0.252  -2.5494  -0.1579   2.0812
 6WU  H9   H  H     0   0.233  -0.2253   0.9485   2.0985
 6WU  H10  H  HCH2  0   0.235  -2.6146  -2.7822  -0.7568
 6WU  H11  H  HCH2  0   0.226  -1.8718  -2.1159   0.6830
 6WU  H12  H  HCH2  0   0.238  -4.7770  -2.3478   0.1311
 6WU  H13  H  HCH2  0   0.233  -3.9899  -1.9304   1.6306
 6WU  H14  H  HCH1  0   0.204  -4.8336   0.2266   1.2209
 6WU  H15  H  HCH3  0   0.227  -3.5413   1.7001  -1.6766
 6WU  H16  H  HCH3  0   0.222  -3.7488   2.4894  -0.1112
 6WU  H17  H  HCH3  0   0.225  -2.1367   2.2551  -0.7734
 6WU  H18  H  HOH1  0   0.445  -6.0135  -0.5564  -0.6417

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
 6WU  C14  C15  single    1.544  0.020  1.544
 6WU  C14  C13  single    1.543  0.020  1.543
 6WU  O02  C15  single    1.413  0.020  1.413
 6WU  C15  C10  single    1.534  0.020  1.534
 6WU  C13  C09  single    1.532  0.020  1.532
 6WU  C10  C09  single    1.535  0.020  1.535
 6WU  C10  C11  single    1.536  0.020  1.536
 6WU  C10  C16  single    1.524  0.020  1.524
 6WU  C09  C08  single    1.521  0.020  1.521
 6WU  C11  C12  single    1.494  0.020  1.494
 6WU  C08  C07  single    1.504  0.020  1.504
 6WU  C12  C07  double    1.333  0.020  1.333
 6WU  C07  C05  single    1.480  0.020  1.480
 6WU  F01  C02  single    1.342  0.020  1.342
 6WU  C05  C02  aromatic  1.389  0.020  1.389
 6WU  C05  C06  aromatic  1.397  0.020  1.397
 6WU  C02  C01  aromatic  1.382  0.020  1.382
 6WU  C06  C03  aromatic  1.374  0.020  1.374
 6WU  C01  C04  aromatic  1.388  0.020  1.388
 6WU  C03  C04  aromatic  1.392  0.020  1.392
 6WU  C03  F02  single    1.348  0.020  1.348
 6WU  C04  O01  single    1.341  0.020  1.341
 6WU  C01  H1   single    0.930  0.020  1.080
 6WU  C06  H2   single    0.930  0.020  1.080
 6WU  O01  H3   single    0.850  0.020  0.980
 6WU  C08  H4   single    0.970  0.020  1.090
 6WU  C08  H5   single    0.970  0.020  1.090
 6WU  C09  H6   single    0.970  0.020  1.090
 6WU  C11  H7   single    0.970  0.020  1.090
 6WU  C11  H8   single    0.970  0.020  1.090
 6WU  C12  H9   single    0.930  0.020  1.080
 6WU  C13  H10  single    0.970  0.020  1.090
 6WU  C13  H11  single    0.970  0.020  1.090
 6WU  C14  H12  single    0.970  0.020  1.090
 6WU  C14  H13  single    0.970  0.020  1.090
 6WU  C15  H14  single    0.970  0.020  1.090
 6WU  C16  H15  single    0.970  0.020  1.090
 6WU  C16  H16  single    0.970  0.020  1.090
 6WU  C16  H17  single    0.970  0.020  1.090
 6WU  O02  H18  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
 6WU  H1   C01  C04  120.05  3.000
 6WU  H1   C01  C02  120.31  3.000
 6WU  C04  C01  C02  119.63  3.000
 6WU  F01  C02  C05  119.33  3.000
 6WU  C05  C02  C01  123.57  3.000
 6WU  F01  C02  C01  117.09  3.000
 6WU  F02  C03  C06  119.88  3.000
 6WU  F02  C03  C04  117.89  3.000
 6WU  C06  C03  C04  122.24  3.000
 6WU  O01  C04  C03  123.39  3.000
 6WU  O01  C04  C01  119.09  3.000
 6WU  C03  C04  C01  117.52  3.000
 6WU  C07  C05  C06  120.89  3.000
 6WU  C06  C05  C02  115.97  3.000
 6WU  C07  C05  C02  123.13  3.000
 6WU  H2   C06  C05  120.23  3.000
 6WU  H2   C06  C03  118.71  3.000
 6WU  C05  C06  C03  121.06  3.000
 6WU  H3   O01  C04  111.22  3.000
 6WU  C12  C07  C08  121.78  3.000
 6WU  C12  C07  C05  121.40  3.000
 6WU  C08  C07  C05  116.81  3.000
 6WU  H5   C08  H4   105.02  3.000
 6WU  H5   C08  C09  109.49  3.000
 6WU  H4   C08  C09  109.95  3.000
 6WU  H5   C08  C07  110.20  3.000
 6WU  H4   C08  C07  108.28  3.000
 6WU  C09  C08  C07  113.55  3.000
 6WU  H6   C09  C13  108.24  3.000
 6WU  H6   C09  C10  107.92  3.000
 6WU  C13  C09  C10  103.38  3.000
 6WU  H6   C09  C08  107.83  3.000
 6WU  C10  C09  C08  113.78  3.000
 6WU  C13  C09  C08  115.36  3.000
 6WU  C16  C10  C15  114.39  3.000
 6WU  C16  C10  C11  109.55  3.000
 6WU  C15  C10  C11  108.02  3.000
 6WU  C16  C10  C09  112.90  3.000
 6WU  C11  C10  C09  109.60  3.000
 6WU  C15  C10  C09  102.05  3.000
 6WU  H8   C11  H7   104.49  3.000
 6WU  H8   C11  C12  107.76  3.000
 6WU  H7   C11  C12  109.32  3.000
 6WU  H8   C11  C10  111.45  3.000
 6WU  H7   C11  C10  109.12  3.000
 6WU  C12  C11  C10  114.23  3.000
 6WU  H9   C12  C11  116.01  3.000
 6WU  H9   C12  C07  119.58  3.000
 6WU  C11  C12  C07  124.37  3.000
 6WU  H11  C13  H10  106.68  3.000
 6WU  H11  C13  C14  110.60  3.000
 6WU  H10  C13  C14  112.62  3.000
 6WU  H11  C13  C09  110.28  3.000
 6WU  H10  C13  C09  111.62  3.000
 6WU  C14  C13  C09  105.11  3.000
 6WU  H13  C14  H12  106.06  3.000
 6WU  H13  C14  C15  110.91  3.000
 6WU  H12  C14  C15  110.24  3.000
 6WU  H13  C14  C13  111.20  3.000
 6WU  H12  C14  C13  112.06  3.000
 6WU  C15  C14  C13  106.44  3.000
 6WU  H14  C15  O02  110.01  3.000
 6WU  H14  C15  C14  111.16  3.000
 6WU  O02  C15  C14  112.11  3.000
 6WU  H14  C15  C10  110.79  3.000
 6WU  O02  C15  C10  108.60  3.000
 6WU  C14  C15  C10  104.02  3.000
 6WU  H17  C16  H16  107.20  3.000
 6WU  H17  C16  H15  107.48  3.000
 6WU  H16  C16  H15  108.00  3.000
 6WU  H17  C16  C10  110.66  3.000
 6WU  H16  C16  C10  111.28  3.000
 6WU  H15  C16  C10  112.01  3.000
 6WU  H18  O02  C15  108.00  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
 6WU  CONST_01  C06  C05  C02  C01     0.00   0.0  0
 6WU  CONST_02  C06  C03  C04  C01     0.00   0.0  0
 6WU  CONST_03  C03  C06  C05  C02     0.00   0.0  0
 6WU  CONST_04  C03  C04  C01  C02     0.00   0.0  0
 6WU  CONST_05  C05  C02  C01  C04     0.00   0.0  0
 6WU  CONST_06  C05  C06  C03  C04     0.00   0.0  0
 6WU  CONST_07  C07  C05  C02  C01   180.00   0.0  0
 6WU  CONST_08  C07  C05  C06  C03   180.00   0.0  0
 6WU  CONST_09  F02  C03  C04  C01   180.00   0.0  0
 6WU  CONST_10  O01  C04  C01  C02   180.00   0.0  0
 6WU  CONST_11  F01  C02  C01  C04   180.00   0.0  0
 6WU  CONST_12  F02  C03  C06  C05   180.00   0.0  0
 6WU  CONST_13  F01  C02  C05  C06   180.00   0.0  0
 6WU  CONST_14  O01  C04  C03  C06   180.00   0.0  0
 6WU  CONST_15  C07  C05  C02  F01     0.00   0.0  0
 6WU  CONST_16  H2   C06  C05  C02   180.00   0.0  0
 6WU  CONST_17  H1   C01  C04  C03   180.00   0.0  0
 6WU  Var_01    C08  C07  C05  C02   125.98  30.0  2
 6WU  Var_02    C09  C08  C07  C05   166.66  30.0  1
 6WU  Var_03    C11  C12  C07  C05  -179.43  30.0  1
 6WU  Var_04    C10  C11  C12  C07   -15.96  30.0  1
 6WU  Var_05    C15  C14  C13  C09    -7.03  30.0  1

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
 6WU  chir_01  C09  C13  C10  C08  negativ
 6WU  chir_02  C10  C11  C09  C15  negativ
 6WU  chir_03  C15  O02  C10  C14  positiv

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
 6WU  plan-1  C01  0.020
 6WU  plan-1  C02  0.020
 6WU  plan-1  C03  0.020
 6WU  plan-1  C04  0.020
 6WU  plan-1  C05  0.020
 6WU  plan-1  C06  0.020
 6WU  plan-1  O01  0.020
 6WU  plan-1  F01  0.020
 6WU  plan-1  C07  0.020
 6WU  plan-1  F02  0.020
 6WU  plan-1  H1   0.020
 6WU  plan-1  H2   0.020

