# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:39:09 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl
#
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
 36U  36U  (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one  ligand  37  24  .  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_36U
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
 36U  C4   C   CR6   0  -0.470  -0.9213  -0.9761   0.0316
 36U  C14  C   C     0  -0.541   1.2102  -0.6670   1.3649
 36U  C6   C   CR6   0  -0.028  -3.3403   0.3664   0.0311
 36U  C11  C   CR6   0  -0.064  -4.7265   0.4869   0.1028
 36U  C7   C   CR16  0  -0.243  -2.5783   1.5292   0.0141
 36U  C8   C   CR16  0  -0.232  -3.1872   2.7732   0.0725
 36U  C9   C   CR16  0  -0.275  -4.5689   2.8759   0.1484
 36U  C10  C   CR16  0  -0.199  -5.3432   1.7259   0.1632
 36U  C13  C   CR6   0   0.442  -0.2961  -0.7771   1.3336
 36U  C3   C   C     0  -0.507   1.2879  -0.9076  -1.1474
 36U  C2   C   CR6   0   0.492  -0.1973  -1.0455  -1.1230
 36U  S5   S   S2    0   0.083  -2.6529  -1.2655  -0.0242
 36U  CL1  CL  CL    0  -0.116  -5.7025  -0.9446   0.1215
 36U  C15  C   CR16  0  -0.415   1.7659  -0.1013   0.0586
 36U  C16  C   CR6   0   0.385   3.2598   0.1275   0.0832
 36U  C17  C   CR6   0  -0.155   4.2104  -0.8930   0.1996
 36U  CL2  CL  CL    0  -0.111   3.7319  -2.5587   0.3218
 36U  C19  C   CR16  0  -0.174   5.5759  -0.6561   0.2259
 36U  C20  C   CR16  0  -0.293   6.0448   0.6418   0.1376
 36U  C21  C   CR16  0  -0.173   5.1495   1.6888   0.0233
 36U  C22  C   CR6   0  -0.172   3.7892   1.4221  -0.0033
 36U  CL3  CL  CL    0  -0.117   2.7456   2.8041  -0.1514
 36U  O2   O   O     0  -0.415  -0.9533  -0.7237   2.3555
 36U  H1   H   H     0   0.283   1.4956  -0.0369   2.2084
 36U  H2   H   H     0   0.279   1.5971  -1.6685   1.5691
 36U  H3   H   HCR6  0   0.259  -1.5008   1.4657  -0.0509
 36U  H4   H   HCR6  0   0.268  -2.5729   3.6634   0.0580
 36U  H5   H   HCR6  0   0.270  -5.0472   3.8447   0.1975
 36U  H6   H   HCR6  0   0.284  -6.4216   1.7887   0.2188
 36U  H7   H   H     0   0.291   1.7086  -1.9153  -1.1723
 36U  H8   H   H     0   0.298   1.5843  -0.4173  -2.0765
 36U  H9   H   HOH1  0   0.483  -1.6916  -1.3874  -2.2229
 36U  H10  H   HCR6  0   0.284   1.3047   0.8797  -0.0581
 36U  H11  H   HCR6  0   0.290   6.2659  -1.4833   0.3149
 36U  H12  H   HCR6  0   0.282   7.1082   0.8357   0.1576
 36U  H13  H   HCR6  0   0.288   5.5029   2.7080  -0.0465
 36U  O1   O   OH1   0  -0.561  -0.7291  -1.2552  -2.3046

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
 36U  O1   C2   single    1.313  0.020  1.313
 36U  S5   C4   single    1.757  0.020  1.757
 36U  S5   C6   single    1.772  0.020  1.772
 36U  CL2  C17  single    1.737  0.020  1.737
 36U  C2   C4   double    1.365  0.020  1.365
 36U  C2   C3   single    1.492  0.020  1.492
 36U  CL1  C11  single    1.733  0.020  1.733
 36U  C4   C13  single    1.458  0.020  1.458
 36U  C3   C15  single    1.528  0.020  1.528
 36U  C13  O2   double    1.216  0.020  1.216
 36U  C13  C14  single    1.511  0.020  1.511
 36U  C6   C11  aromatic  1.393  0.020  1.393
 36U  C6   C7   aromatic  1.390  0.020  1.390
 36U  C11  C10  aromatic  1.385  0.020  1.385
 36U  C14  C15  single    1.528  0.020  1.528
 36U  C17  C19  aromatic  1.386  0.020  1.386
 36U  C17  C16  aromatic  1.400  0.020  1.400
 36U  C15  C16  single    1.511  0.020  1.511
 36U  C7   C8   aromatic  1.386  0.020  1.386
 36U  C19  C20  aromatic  1.383  0.020  1.383
 36U  C16  C22  aromatic  1.401  0.020  1.401
 36U  C10  C9   aromatic  1.386  0.020  1.386
 36U  C8   C9   aromatic  1.388  0.020  1.388
 36U  C20  C21  aromatic  1.382  0.020  1.382
 36U  C22  C21  aromatic  1.386  0.020  1.386
 36U  C22  CL3  single    1.738  0.020  1.738
 36U  C14  H1   single    0.970  0.020  1.090
 36U  C14  H2   single    0.970  0.020  1.090
 36U  C7   H3   single    0.930  0.020  1.080
 36U  C8   H4   single    0.930  0.020  1.080
 36U  C9   H5   single    0.930  0.020  1.080
 36U  C10  H6   single    0.930  0.020  1.080
 36U  C3   H7   single    0.970  0.020  1.090
 36U  C3   H8   single    0.970  0.020  1.090
 36U  O1   H9   single    0.850  0.020  0.980
 36U  C15  H10  single    0.970  0.020  1.090
 36U  C19  H11  single    0.930  0.020  1.080
 36U  C20  H12  single    0.930  0.020  1.080
 36U  C21  H13  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
 36U  S5   C4   C2   119.19  3.000
 36U  C2   C4   C13  122.35  3.000
 36U  S5   C4   C13  118.27  3.000
 36U  H2   C14  H1   106.99  3.000
 36U  H2   C14  C15  111.73  3.000
 36U  H1   C14  C15  110.61  3.000
 36U  H2   C14  C13  106.87  3.000
 36U  H1   C14  C13  108.60  3.000
 36U  C15  C14  C13  111.83  3.000
 36U  S5   C6   C7   123.87  3.000
 36U  C7   C6   C11  118.27  3.000
 36U  S5   C6   C11  117.86  3.000
 36U  CL1  C11  C10  119.19  3.000
 36U  C10  C11  C6   121.51  3.000
 36U  CL1  C11  C6   119.31  3.000
 36U  H3   C7   C8   119.53  3.000
 36U  H3   C7   C6   119.86  3.000
 36U  C8   C7   C6   120.61  3.000
 36U  H4   C8   C9   120.35  3.000
 36U  H4   C8   C7   119.24  3.000
 36U  C9   C8   C7   120.41  3.000
 36U  H5   C9   C10  119.71  3.000
 36U  H5   C9   C8   120.60  3.000
 36U  C10  C9   C8   119.69  3.000
 36U  H6   C10  C9   120.61  3.000
 36U  H6   C10  C11  119.87  3.000
 36U  C9   C10  C11  119.52  3.000
 36U  O2   C13  C14  121.21  3.000
 36U  C14  C13  C4   117.13  3.000
 36U  O2   C13  C4   121.64  3.000
 36U  H8   C3   H7   106.88  3.000
 36U  H8   C3   C15  110.48  3.000
 36U  H7   C3   C15  112.61  3.000
 36U  H8   C3   C2   109.02  3.000
 36U  H7   C3   C2   107.38  3.000
 36U  C15  C3   C2   110.33  3.000
 36U  O1   C2   C3   113.79  3.000
 36U  C3   C2   C4   122.51  3.000
 36U  O1   C2   C4   123.70  3.000
 36U  C6   S5   C4   103.29  3.000
 36U  H10  C15  C16  106.48  3.000
 36U  H10  C15  C3   104.95  3.000
 36U  C16  C15  C3   113.71  3.000
 36U  H10  C15  C14  105.71  3.000
 36U  C16  C15  C14  113.68  3.000
 36U  C3   C15  C14  111.45  3.000
 36U  C22  C16  C17  114.97  3.000
 36U  C22  C16  C15  120.81  3.000
 36U  C17  C16  C15  124.22  3.000
 36U  C19  C17  CL2  115.71  3.000
 36U  C19  C17  C16  123.10  3.000
 36U  CL2  C17  C16  121.19  3.000
 36U  H11  C19  C20  120.48  3.000
 36U  H11  C19  C17  119.97  3.000
 36U  C20  C19  C17  119.55  3.000
 36U  H12  C20  C21  120.18  3.000
 36U  H12  C20  C19  120.04  3.000
 36U  C21  C20  C19  119.78  3.000
 36U  H13  C21  C22  120.06  3.000
 36U  H13  C21  C20  120.52  3.000
 36U  C22  C21  C20  119.43  3.000
 36U  CL3  C22  C21  115.96  3.000
 36U  CL3  C22  C16  120.86  3.000
 36U  C21  C22  C16  123.18  3.000
 36U  H9   O1   C2   110.26  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
 36U  CONST_01  C9   C10  C11  C6      0.00   0.0  0
 36U  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 36U  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 36U  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 36U  CONST_05  C10  C11  C6   C7      0.00   0.0  0
 36U  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 36U  CONST_07  C20  C19  C17  C16     0.00   0.0  0
 36U  CONST_08  C20  C21  C22  C16     0.00   0.0  0
 36U  CONST_09  C21  C20  C19  C17     0.00   0.0  0
 36U  CONST_10  C21  C22  C16  C17     0.00   0.0  0
 36U  CONST_11  C22  C16  C17  C19     0.00   0.0  0
 36U  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 36U  CONST_13  C19  C17  C16  C15   180.00   0.0  0
 36U  CONST_14  C21  C22  C16  C15   180.00   0.0  0
 36U  CONST_15  CL1  C11  C6   C7    180.00   0.0  0
 36U  CONST_16  S5   C6   C7   C8    180.00   0.0  0
 36U  CONST_17  CL1  C11  C10  C9    180.00   0.0  0
 36U  CONST_18  S5   C6   C11  C10   180.00   0.0  0
 36U  CONST_19  CL2  C17  C16  C15     0.00   0.0  0
 36U  CONST_20  CL3  C22  C16  C15     0.00   0.0  0
 36U  CONST_21  CL3  C22  C16  C17   180.00   0.0  0
 36U  CONST_22  C20  C19  C17  CL2   180.00   0.0  0
 36U  CONST_23  C22  C16  C17  CL2   180.00   0.0  0
 36U  CONST_24  CL3  C22  C21  C20   180.00   0.0  0
 36U  CONST_25  H6   C10  C11  C6    180.00   0.0  0
 36U  CONST_26  H4   C8   C7   C6    180.00   0.0  0
 36U  CONST_27  H3   C7   C6   C11   180.00   0.0  0
 36U  CONST_28  H5   C9   C10  C11   180.00   0.0  0
 36U  CONST_29  H11  C19  C17  C16   180.00   0.0  0
 36U  CONST_30  H13  C21  C22  C16   180.00   0.0  0
 36U  CONST_31  H12  C20  C19  C17   180.00   0.0  0
 36U  Var_01    C15  C3   C2   C4    -25.20  30.0  1
 36U  Var_02    C15  C14  C13  C4     28.43  30.0  1
 36U  Var_03    C2   C4   C13  C14    -0.83  30.0  1
 36U  Var_04    C3   C2   C4   C13    -0.73  30.0  1
 36U  Var_05    C11  C6   S5   C4   -175.31  30.0  2

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
 36U  chir_01  C15  C3  C14  C16  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
 36U  plan-1  C6   0.020
 36U  plan-1  C11  0.020
 36U  plan-1  C7   0.020
 36U  plan-1  C8   0.020
 36U  plan-1  C9   0.020
 36U  plan-1  C10  0.020
 36U  plan-1  S5   0.020
 36U  plan-1  CL1  0.020
 36U  plan-1  H3   0.020
 36U  plan-1  H4   0.020
 36U  plan-1  H5   0.020
 36U  plan-1  H6   0.020
 36U  plan-2  C15  0.020
 36U  plan-2  C16  0.020
 36U  plan-2  C17  0.020
 36U  plan-2  CL2  0.020
 36U  plan-2  C19  0.020
 36U  plan-2  C20  0.020
 36U  plan-2  C21  0.020
 36U  plan-2  C22  0.020
 36U  plan-2  CL3  0.020
 36U  plan-2  H11  0.020
 36U  plan-2  H12  0.020
 36U  plan-2  H13  0.020
 36U  plan-3  C4   0.020
 36U  plan-3  C14  0.020
 36U  plan-3  C13  0.020
 36U  plan-3  O2   0.020

