# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:09:17 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
#
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
 UNZ  UNZ  (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide  ligand  54  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UNZ
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
 UNZ  O2    O  O     0  -0.459    4.7068  -0.1307   2.4492
 UNZ  C1    C  C     0   0.595    5.2081   0.4115   1.4815
 UNZ  N     N  NH1   0  -0.367    6.1821   1.3234   1.5674
 UNZ  O3    O  OH1   0  -0.534    6.5498   1.7941   2.7879
 UNZ  C     C  CT    0  -0.413    4.7413   0.0735   0.0577
 UNZ  C19   C  CH3   0  -0.724    5.4609   0.8314  -1.0568
 UNZ  S     S  S     0   1.218    5.2049  -1.6972  -0.1766
 UNZ  C20   C  CH3   0  -0.790    4.0577  -2.6970   0.7460
 UNZ  O     O  OS    0  -0.663    5.0313  -2.0229  -1.5931
 UNZ  O1    O  OS    0  -0.667    6.5402  -1.8551   0.4001
 UNZ  C2    C  CH2   0  -0.452    3.2218   0.2896   0.0125
 UNZ  C3    C  CH2   0  -0.310    2.5277  -0.0228  -1.3155
 UNZ  N1    N  NR5   0  -0.507    1.1123   0.2178  -1.2168
 UNZ  C4    C  CR5   0   0.554    0.5108   1.3765  -1.5841
 UNZ  O4    O  O     0  -0.479    1.0575   2.3485  -2.0781
 UNZ  C5    C  CR56  0  -0.088   -0.9211   1.2049  -1.2663
 UNZ  C6    C  CR16  0  -0.288   -1.9802   2.0757  -1.4589
 UNZ  C7    C  CR16  0  -0.304   -3.2432   1.6640  -1.0667
 UNZ  C11   C  CH2   0  -0.284    0.2083  -0.7508  -0.6314
 UNZ  C10   C  CR56  0   0.115   -1.1087  -0.0448  -0.7024
 UNZ  C9    C  CR16  0  -0.371   -2.3651  -0.4602  -0.3064
 UNZ  C8    C  CR6   0   0.110   -3.4487   0.4022  -0.4898
 UNZ  C12   C  CR6   0  -0.178   -4.7991  -0.0513  -0.1044
 UNZ  C13   C  CR6   0   0.552   -5.6632   0.7150   0.6610
 UNZ  F     F  F     0  -0.306   -5.2617   1.9241   1.0827
 UNZ  C18   C  CR16  0  -0.265   -5.2708  -1.3142  -0.4780
 UNZ  C17   C  CR16  0  -0.342   -6.5226  -1.7683  -0.1195
 UNZ  C15   C  CR6   0   0.398   -7.3646  -0.9592   0.6489
 UNZ  C14   C  CR16  0  -0.538   -6.9247   0.3001   1.0472
 UNZ  O5    O  O2    0  -0.464   -8.5667  -1.4645   0.9579
 UNZ  C16   C  CH3   0  -0.441   -9.4519  -0.6849   1.7404
 UNZ  H1    H  HNH1  0   0.437    6.5220   1.8649   0.7877
 UNZ  HO3   H  HOH1  0   0.483    7.3181   1.2739   3.0594
 UNZ  H191  H  HCH3  0   0.276    6.5425   0.7014  -1.0245
 UNZ  H193  H  HCH3  0   0.291    5.1289   0.5052  -2.0383
 UNZ  H192  H  HCH3  0   0.282    5.2336   1.8954  -0.9838
 UNZ  H201  H  HCH3  0   0.320    4.3805  -3.7265   0.5925
 UNZ  H203  H  HCH3  0   0.306    4.0971  -2.4393   1.7989
 UNZ  H202  H  HCH3  0   0.285    3.0500  -2.5754   0.3559
 UNZ  H22   H  HCH2  0   0.276    2.7464  -0.2701   0.8197
 UNZ  H21   H  HCH2  0   0.292    3.0552   1.3464   0.2409
 UNZ  H32   H  HCH2  0   0.273    2.9247   0.5970  -2.1183
 UNZ  H31   H  HCH2  0   0.262    2.6755  -1.0597  -1.6188
 UNZ  H6    H  HCR6  0   0.261   -1.8320   3.0479  -1.9113
 UNZ  H7    H  HCR6  0   0.259   -4.0860   2.3198  -1.2384
 UNZ  H112  H  HCH2  0   0.279    0.2070  -1.6828  -1.2042
 UNZ  H2    H  HCH2  0   0.273    0.4894  -0.9947   0.3982
 UNZ  H9    H  HCR6  0   0.262   -2.5124  -1.4324   0.1485
 UNZ  H18   H  HCR6  0   0.271   -4.6378  -1.9494  -1.0846
 UNZ  H17   H  HCR6  0   0.271   -6.8598  -2.7466  -0.4363
 UNZ  H14   H  HCR6  0   0.301   -7.5255   0.9623   1.6557
 UNZ  H163  H  HCH3  0   0.233   -9.0343  -0.4618   2.7250
 UNZ  H162  H  HCH3  0   0.234   -9.7138   0.2526   1.2443
 UNZ  H161  H  HCH3  0   0.266  -10.3536  -1.2780   1.8684

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
 UNZ  O5   C16   single    1.416  0.020  1.416
 UNZ  O5   C15   single    1.340  0.020  1.340
 UNZ  C17  C15   aromatic  1.398  0.020  1.398
 UNZ  C17  C18   aromatic  1.379  0.020  1.379
 UNZ  C15  C14   aromatic  1.392  0.020  1.392
 UNZ  C18  C12   aromatic  1.399  0.020  1.399
 UNZ  C14  C13   aromatic  1.383  0.020  1.383
 UNZ  C12  C13   aromatic  1.386  0.020  1.386
 UNZ  C12  C8    single    1.476  0.020  1.476
 UNZ  C13  F     single    1.342  0.020  1.342
 UNZ  C7   C8    aromatic  1.403  0.020  1.403
 UNZ  C7   C6    aromatic  1.385  0.020  1.385
 UNZ  C8   C9    aromatic  1.397  0.020  1.397
 UNZ  C6   C5    aromatic  1.385  0.020  1.385
 UNZ  C9   C10   aromatic  1.381  0.020  1.381
 UNZ  C5   C10   aromatic  1.384  0.020  1.384
 UNZ  C5   C4    single    1.477  0.020  1.477
 UNZ  C10  C11   single    1.496  0.020  1.496
 UNZ  O4   C4    double    1.220  0.020  1.220
 UNZ  C4   N1    single    1.356  0.020  1.356
 UNZ  C11  N1    single    1.449  0.020  1.449
 UNZ  N1   C3    single    1.439  0.020  1.439
 UNZ  C20  S     single    1.780  0.020  1.780
 UNZ  C3   C2    single    1.531  0.020  1.531
 UNZ  C2   C     single    1.536  0.020  1.536
 UNZ  S    O     double    1.464  0.020  1.464
 UNZ  S    C     single    1.845  0.020  1.845
 UNZ  S    O1    double    1.463  0.020  1.463
 UNZ  C19  C     single    1.528  0.020  1.528
 UNZ  C    C1    single    1.536  0.020  1.536
 UNZ  C1   O2    double    1.217  0.020  1.217
 UNZ  C1   N     single    1.337  0.020  1.337
 UNZ  N    O3    single    1.359  0.020  1.359
 UNZ  N    H1    single    0.860  0.020  1.020
 UNZ  O3   HO3   single    0.850  0.020  0.980
 UNZ  C19  H191  single    0.970  0.020  1.090
 UNZ  C19  H193  single    0.970  0.020  1.090
 UNZ  C19  H192  single    0.970  0.020  1.090
 UNZ  C20  H201  single    0.970  0.020  1.090
 UNZ  C20  H203  single    0.970  0.020  1.090
 UNZ  C20  H202  single    0.970  0.020  1.090
 UNZ  C2   H22   single    0.970  0.020  1.090
 UNZ  C2   H21   single    0.970  0.020  1.090
 UNZ  C3   H32   single    0.970  0.020  1.090
 UNZ  C3   H31   single    0.970  0.020  1.090
 UNZ  C6   H6    single    0.930  0.020  1.080
 UNZ  C7   H7    single    0.930  0.020  1.080
 UNZ  C11  H112  single    0.970  0.020  1.090
 UNZ  C11  H2    single    0.970  0.020  1.090
 UNZ  C9   H9    single    0.930  0.020  1.080
 UNZ  C18  H18   single    0.930  0.020  1.080
 UNZ  C17  H17   single    0.930  0.020  1.080
 UNZ  C14  H14   single    0.930  0.020  1.080
 UNZ  C16  H163  single    0.970  0.020  1.090
 UNZ  C16  H162  single    0.970  0.020  1.090
 UNZ  C16  H161  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
 UNZ  C     C1   N     115.53  3.000
 UNZ  N     C1   O2    123.56  3.000
 UNZ  C     C1   O2    120.91  3.000
 UNZ  H1    N    O3    114.66  3.000
 UNZ  H1    N    C1    124.21  3.000
 UNZ  O3    N    C1    119.41  3.000
 UNZ  HO3   O3   N     106.32  3.000
 UNZ  C2    C    S     112.33  3.000
 UNZ  S     C    C19   105.37  3.000
 UNZ  C2    C    C19   112.01  3.000
 UNZ  C19   C    C1    115.08  3.000
 UNZ  S     C    C1    104.62  3.000
 UNZ  C2    C    C1    107.28  3.000
 UNZ  H192  C19  H193  106.84  3.000
 UNZ  H192  C19  H191  108.74  3.000
 UNZ  H193  C19  H191  107.11  3.000
 UNZ  H192  C19  C     109.70  3.000
 UNZ  H193  C19  C     111.48  3.000
 UNZ  H191  C19  C     112.75  3.000
 UNZ  O1    S    O     117.75  3.000
 UNZ  O1    S    C20   108.87  3.000
 UNZ  O     S    C20   107.47  3.000
 UNZ  O1    S    C     106.43  3.000
 UNZ  O     S    C     107.85  3.000
 UNZ  C20   S    C     108.14  3.000
 UNZ  H202  C20  H203  110.81  3.000
 UNZ  H202  C20  H201  109.25  3.000
 UNZ  H203  C20  H201  110.51  3.000
 UNZ  H202  C20  S     110.40  3.000
 UNZ  H203  C20  S     110.26  3.000
 UNZ  H201  C20  S     105.47  3.000
 UNZ  H21   C2   H22   105.94  3.000
 UNZ  H21   C2   C3    108.02  3.000
 UNZ  H22   C2   C3    109.85  3.000
 UNZ  H21   C2   C     106.29  3.000
 UNZ  H22   C2   C     109.70  3.000
 UNZ  C3    C2   C     116.46  3.000
 UNZ  H31   C3   H32   106.66  3.000
 UNZ  H31   C3   N1    108.14  3.000
 UNZ  H32   C3   N1    108.30  3.000
 UNZ  H31   C3   C2    111.96  3.000
 UNZ  H32   C3   C2    110.98  3.000
 UNZ  N1    C3   C2    110.63  3.000
 UNZ  C11   N1   C4    113.83  3.000
 UNZ  C11   N1   C3    121.98  3.000
 UNZ  C4    N1   C3    124.09  3.000
 UNZ  C5    C4   O4    127.91  3.000
 UNZ  O4    C4   N1    126.28  3.000
 UNZ  C5    C4   N1    105.81  3.000
 UNZ  C10   C5   C6    121.39  3.000
 UNZ  C10   C5   C4    108.91  3.000
 UNZ  C6    C5   C4    129.69  3.000
 UNZ  H6    C6   C7    120.67  3.000
 UNZ  H6    C6   C5    121.21  3.000
 UNZ  C7    C6   C5    118.11  3.000
 UNZ  H7    C7   C8    119.77  3.000
 UNZ  H7    C7   C6    119.04  3.000
 UNZ  C8    C7   C6    121.16  3.000
 UNZ  H2    C11  H112  107.64  3.000
 UNZ  H2    C11  C10   112.07  3.000
 UNZ  H112  C11  C10   112.09  3.000
 UNZ  H2    C11  N1    111.64  3.000
 UNZ  H112  C11  N1    111.03  3.000
 UNZ  C10   C11  N1    102.39  3.000
 UNZ  C9    C10  C11   130.18  3.000
 UNZ  C11   C10  C5    109.04  3.000
 UNZ  C9    C10  C5    120.78  3.000
 UNZ  H9    C9   C8    120.24  3.000
 UNZ  H9    C9   C10   120.92  3.000
 UNZ  C8    C9   C10   118.83  3.000
 UNZ  C12   C8   C9    119.06  3.000
 UNZ  C9    C8   C7    119.71  3.000
 UNZ  C12   C8   C7    121.20  3.000
 UNZ  C18   C12  C13   115.88  3.000
 UNZ  C13   C12  C8    123.02  3.000
 UNZ  C18   C12  C8    121.08  3.000
 UNZ  C14   C13  F     117.09  3.000
 UNZ  F     C13  C12   119.03  3.000
 UNZ  C14   C13  C12   123.86  3.000
 UNZ  H18   C18  C17   118.89  3.000
 UNZ  H18   C18  C12   118.83  3.000
 UNZ  C17   C18  C12   122.27  3.000
 UNZ  H17   C17  C15   119.77  3.000
 UNZ  H17   C17  C18   120.29  3.000
 UNZ  C15   C17  C18   119.94  3.000
 UNZ  O5    C15  C14   123.96  3.000
 UNZ  C14   C15  C17   119.38  3.000
 UNZ  O5    C15  C17   116.67  3.000
 UNZ  H14   C14  C15   122.63  3.000
 UNZ  H14   C14  C13   118.70  3.000
 UNZ  C15   C14  C13   118.67  3.000
 UNZ  C16   O5   C15   118.73  3.000
 UNZ  H161  C16  H162  108.83  3.000
 UNZ  H161  C16  H163  108.81  3.000
 UNZ  H162  C16  H163  109.01  3.000
 UNZ  H161  C16  O5    106.46  3.000
 UNZ  H162  C16  O5    111.80  3.000
 UNZ  H163  C16  O5    111.82  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
 UNZ  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 UNZ  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 UNZ  CONST_03  C12   C8   C7   C6    180.00   0.0  0
 UNZ  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 UNZ  CONST_05  C9    C10  C5   C6      0.00   0.0  0
 UNZ  CONST_08  C10   C9   C8   C7      0.00   0.0  0
 UNZ  CONST_09  C10   C5   C6   C7      0.00   0.0  0
 UNZ  CONST_10  C12   C8   C9   C10   180.00   0.0  0
 UNZ  CONST_13  C17   C18  C12  C8    180.00   0.0  0
 UNZ  CONST_14  C14   C13  C12  C8    180.00   0.0  0
 UNZ  CONST_15  C15   C17  C18  C12     0.00   0.0  0
 UNZ  CONST_16  C15   C14  C13  C12     0.00   0.0  0
 UNZ  CONST_17  C17   C15  C14  C13     0.00   0.0  0
 UNZ  CONST_18  C17   C18  C12  C13     0.00   0.0  0
 UNZ  CONST_19  C14   C15  C17  C18     0.00   0.0  0
 UNZ  CONST_20  C14   C13  C12  C18     0.00   0.0  0
 UNZ  CONST_21  C11   N1   C4   C5      0.00   0.0  0
 UNZ  CONST_22  F     C13  C12  C8      0.00   0.0  0
 UNZ  CONST_23  O5    C15  C14  C13   180.00   0.0  0
 UNZ  CONST_24  C15   C14  C13  F     180.00   0.0  0
 UNZ  CONST_25  C18   C12  C13  F     180.00   0.0  0
 UNZ  CONST_26  O5    C15  C17  C18   180.00   0.0  0
 UNZ  CONST_27  C5    C4   N1   C3    180.00   0.0  0
 UNZ  CONST_28  C11   N1   C4   O4    180.00   0.0  0
 UNZ  CONST_29  H6    C6   C5   C4      0.00   0.0  0
 UNZ  CONST_30  H7    C7   C6   C5    180.00   0.0  0
 UNZ  CONST_31  H9    C9   C10  C5    180.00   0.0  0
 UNZ  CONST_32  H18   C18  C12  C8      0.00   0.0  0
 UNZ  CONST_33  H17   C17  C18  C12   180.00   0.0  0
 UNZ  CONST_34  H14   C14  C13  C12   180.00   0.0  0
 UNZ  CONST_35  O4    C4   N1   C3      0.00   0.0  0
 UNZ  CONST_36  O3    N    C1   O2      0.00   0.0  0
 UNZ  CONST_37  C     C1   N    O3    180.00   0.0  0
 UNZ  CONST_38  H1    N    C1   O2    180.00   0.0  0
 UNZ  Var_01    H112  C11  N1   C4    121.06  30.0  1
 UNZ  Var_02    C4    N1   C3   C2     94.76  30.0  3
 UNZ  Var_03    N1    C3   C2   C     179.80  30.0  2
 UNZ  Var_04    H163  C16  O5   C15   -61.32  30.0  3
 UNZ  Var_05    H201  C20  S    C    -179.02  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
 UNZ  chir_01  C  S  C19  C1  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
 UNZ  plan-1  C8   0.020
 UNZ  plan-1  C12  0.020
 UNZ  plan-1  C13  0.020
 UNZ  plan-1  F    0.020
 UNZ  plan-1  C18  0.020
 UNZ  plan-1  C17  0.020
 UNZ  plan-1  C15  0.020
 UNZ  plan-1  C14  0.020
 UNZ  plan-1  O5   0.020
 UNZ  plan-1  H18  0.020
 UNZ  plan-1  H17  0.020
 UNZ  plan-1  H14  0.020
 UNZ  plan-2  O2   0.020
 UNZ  plan-2  C1   0.020
 UNZ  plan-2  N    0.020
 UNZ  plan-2  O3   0.020
 UNZ  plan-2  C    0.020
 UNZ  plan-2  H1   0.020
 UNZ  plan-3  C3   0.020
 UNZ  plan-3  N1   0.020
 UNZ  plan-3  C4   0.020
 UNZ  plan-3  O4   0.020
 UNZ  plan-3  C5   0.020
 UNZ  plan-3  C6   0.020
 UNZ  plan-3  C7   0.020
 UNZ  plan-3  C11  0.020
 UNZ  plan-3  C10  0.020
 UNZ  plan-3  C9   0.020
 UNZ  plan-3  C8   0.020
 UNZ  plan-3  C12  0.020
 UNZ  plan-3  H6   0.020
 UNZ  plan-3  H7   0.020
 UNZ  plan-3  H9   0.020

