# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:32:54 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: (2~{R})-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
 UNY  UNY  (2~{R})-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_UNY
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
 UNY  O2   O  O     0  -0.450    4.8427  -1.6080   1.6462
 UNY  C1   C  C     0   0.607    5.1330  -1.6200   0.4639
 UNY  N    N  NH1   0  -0.359    5.8690  -2.5797  -0.1057
 UNY  O3   O  OH1   0  -0.511    6.2110  -3.6785   0.6169
 UNY  C    C  CT    0  -0.421    4.6618  -0.5000  -0.4757
 UNY  C19  C  CH3   0  -0.687    5.0576  -0.6681  -1.9410
 UNY  S    S  S     0   1.219    5.5677   0.9988   0.1150
 UNY  C20  C  CH3   0  -0.786    4.7756   1.5669   1.6026
 UNY  O    O  OS    0  -0.662    6.9253   0.5597   0.4409
 UNY  O1   O  OS    0  -0.659    5.4211   2.0483  -0.8957
 UNY  C2   C  CH2   0  -0.433    3.1425  -0.3691  -0.3025
 UNY  C3   C  CH2   0  -0.290    2.4513   0.7122  -1.1375
 UNY  N1   N  NR5   0  -0.510    1.0562   0.8042  -0.7909
 UNY  C4   C  CR5   0   0.559    0.5979   1.5815   0.2197
 UNY  O4   O  O     0  -0.480    1.2703   2.3256   0.9175
 UNY  C5   C  CR56  0  -0.091   -0.8546   1.3358   0.2953
 UNY  C6   C  CR16  0  -0.276   -1.8030   1.8852   1.1411
 UNY  C7   C  CR16  0  -0.292   -3.1148   1.4610   1.0129
 UNY  C11  C  CH2   0  -0.251    0.0319  -0.0124  -1.4096
 UNY  C10  C  CR56  0   0.128   -1.1974   0.3931  -0.6582
 UNY  C9   C  CR16  0  -0.332   -2.5041  -0.0364  -0.7888
 UNY  C8   C  CR6   0   0.123   -3.4780   0.5005   0.0572
 UNY  C12  C  CR6   0  -0.164   -4.8805   0.0680  -0.0936
 UNY  C13  C  CR6   0   0.569   -5.6757  -0.3052   0.9784
 UNY  F    F  F     0  -0.303   -5.1542  -0.2905   2.2149
 UNY  C18  C  CR16  0  -0.245   -5.4810  -0.0132  -1.3548
 UNY  C17  C  CR16  0  -0.314   -6.7864  -0.4238  -1.5246
 UNY  C15  C  CR6   0   0.407   -7.5563  -0.7800  -0.4134
 UNY  C14  C  CR16  0  -0.524   -6.9882  -0.7231   0.8561
 UNY  O5   O  O2    0  -0.451   -8.8182  -1.1612  -0.6532
 UNY  C16  C  CH3   0  -0.413   -9.6429  -1.5129   0.4423
 UNY  H1   H  HNH1  0   0.409    6.0335  -2.6580  -1.0975
 UNY  H2   H  HOH1  0   0.458    7.0883  -3.5007   0.9818
 UNY  H3   H  HCH3  0   0.258    4.5697  -1.5534  -2.3511
 UNY  H4   H  HCH3  0   0.286    4.7288   0.1805  -2.5349
 UNY  H5   H  HCH3  0   0.258    6.1342  -0.7619  -2.0823
 UNY  H6   H  HCH3  0   0.296    4.7946   0.7864   2.3559
 UNY  H7   H  HCH3  0   0.300    5.3610   2.4253   1.9311
 UNY  H8   H  HCH3  0   0.297    3.7548   1.8790   1.3943
 UNY  H9   H  HCH2  0   0.268    2.7193  -1.3411  -0.5738
 UNY  H10  H  HCH2  0   0.281    2.9009  -0.2189   0.7498
 UNY  H11  H  HCH2  0   0.261    2.9020   1.6915  -0.9858
 UNY  H12  H  HCH2  0   0.251    2.5251   0.4923  -2.2029
 UNY  H13  H  HCR6  0   0.235   -1.5346   2.6293   1.8800
 UNY  H14  H  HCR6  0   0.240   -3.8711   1.9015   1.6481
 UNY  H15  H  HCH2  0   0.267   -0.0476   0.1985  -2.4797
 UNY  H16  H  HCH2  0   0.255    0.2433  -1.0802  -1.2986
 UNY  H17  H  HCR6  0   0.240   -2.7703  -0.7883  -1.5220
 UNY  H18  H  HCR6  0   0.245   -4.9058   0.2717  -2.2267
 UNY  H19  H  HCR6  0   0.243   -7.2212  -0.4661  -2.5146
 UNY  H20  H  HCR6  0   0.263   -7.5296  -0.9996   1.7506
 UNY  H21  H  HCH3  0   0.215   -9.2517  -2.3769   0.9852
 UNY  H22  H  HCH3  0   0.215   -9.7679  -0.6812   1.1401
 UNY  H23  H  HCH3  0   0.250  -10.6135  -1.7699   0.0265

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
 UNY  O5   C16  single    1.416  0.020  1.416
 UNY  O5   C15  single    1.340  0.020  1.340
 UNY  C17  C15  aromatic  1.398  0.020  1.398
 UNY  C17  C18  aromatic  1.379  0.020  1.379
 UNY  C15  C14  aromatic  1.392  0.020  1.392
 UNY  C18  C12  aromatic  1.399  0.020  1.399
 UNY  C14  C13  aromatic  1.383  0.020  1.383
 UNY  C12  C13  aromatic  1.386  0.020  1.386
 UNY  C12  C8   single    1.475  0.020  1.475
 UNY  C13  F    single    1.342  0.020  1.342
 UNY  C7   C8   aromatic  1.403  0.020  1.403
 UNY  C7   C6   aromatic  1.385  0.020  1.385
 UNY  C8   C9   aromatic  1.397  0.020  1.397
 UNY  C6   C5   aromatic  1.384  0.020  1.384
 UNY  C9   C10  aromatic  1.382  0.020  1.382
 UNY  C5   C10  aromatic  1.384  0.020  1.384
 UNY  C5   C4   single    1.475  0.020  1.475
 UNY  C10  C11  single    1.497  0.020  1.497
 UNY  O4   C4   double    1.222  0.020  1.222
 UNY  C4   N1   single    1.355  0.020  1.355
 UNY  C11  N1   single    1.449  0.020  1.449
 UNY  N1   C3   single    1.440  0.020  1.440
 UNY  O    S    double    1.464  0.020  1.464
 UNY  C3   C2   single    1.531  0.020  1.531
 UNY  C2   C    single    1.535  0.020  1.535
 UNY  C19  C    single    1.527  0.020  1.527
 UNY  S    C20  single    1.779  0.020  1.779
 UNY  S    C    single    1.848  0.020  1.848
 UNY  S    O1   double    1.464  0.020  1.464
 UNY  C    C1   single    1.536  0.020  1.536
 UNY  C1   O2   double    1.217  0.020  1.217
 UNY  C1   N    single    1.337  0.020  1.337
 UNY  N    O3   single    1.359  0.020  1.359
 UNY  N    H1   single    0.860  0.020  1.020
 UNY  O3   H2   single    0.850  0.020  0.980
 UNY  C19  H3   single    0.970  0.020  1.090
 UNY  C19  H4   single    0.970  0.020  1.090
 UNY  C19  H5   single    0.970  0.020  1.090
 UNY  C20  H6   single    0.970  0.020  1.090
 UNY  C20  H7   single    0.970  0.020  1.090
 UNY  C20  H8   single    0.970  0.020  1.090
 UNY  C2   H9   single    0.970  0.020  1.090
 UNY  C2   H10  single    0.970  0.020  1.090
 UNY  C3   H11  single    0.970  0.020  1.090
 UNY  C3   H12  single    0.970  0.020  1.090
 UNY  C6   H13  single    0.930  0.020  1.080
 UNY  C7   H14  single    0.930  0.020  1.080
 UNY  C11  H15  single    0.970  0.020  1.090
 UNY  C11  H16  single    0.970  0.020  1.090
 UNY  C9   H17  single    0.930  0.020  1.080
 UNY  C18  H18  single    0.930  0.020  1.080
 UNY  C17  H19  single    0.930  0.020  1.080
 UNY  C14  H20  single    0.930  0.020  1.080
 UNY  C16  H21  single    0.970  0.020  1.090
 UNY  C16  H22  single    0.970  0.020  1.090
 UNY  C16  H23  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
 UNY  C    C1   N    115.58  3.000
 UNY  N    C1   O2   123.51  3.000
 UNY  C    C1   O2   120.91  3.000
 UNY  H1   N    O3   114.79  3.000
 UNY  H1   N    C1   124.37  3.000
 UNY  O3   N    C1   119.51  3.000
 UNY  H2   O3   N    106.28  3.000
 UNY  C2   C    S    112.33  3.000
 UNY  S    C    C19  105.60  3.000
 UNY  C2   C    C19  111.98  3.000
 UNY  S    C    C1   104.21  3.000
 UNY  C19  C    C1   115.29  3.000
 UNY  C2   C    C1   107.27  3.000
 UNY  H5   C19  H4   107.18  3.000
 UNY  H5   C19  H3   108.87  3.000
 UNY  H4   C19  H3   107.03  3.000
 UNY  H5   C19  C    112.95  3.000
 UNY  H4   C19  C    111.09  3.000
 UNY  H3   C19  C    109.52  3.000
 UNY  O1   S    O    117.49  3.000
 UNY  O1   S    C20  107.69  3.000
 UNY  O    S    C20  108.82  3.000
 UNY  O1   S    C    108.15  3.000
 UNY  C20  S    C    107.94  3.000
 UNY  O    S    C    106.41  3.000
 UNY  H8   C20  H7   109.63  3.000
 UNY  H8   C20  H6   110.85  3.000
 UNY  H7   C20  H6   110.36  3.000
 UNY  H8   C20  S    110.45  3.000
 UNY  H7   C20  S    105.33  3.000
 UNY  H6   C20  S    110.07  3.000
 UNY  H10  C2   H9   106.02  3.000
 UNY  H10  C2   C3   109.22  3.000
 UNY  H9   C2   C3   108.51  3.000
 UNY  H10  C2   C    109.88  3.000
 UNY  H9   C2   C    106.20  3.000
 UNY  C3   C2   C    116.46  3.000
 UNY  H12  C3   H11  106.83  3.000
 UNY  H12  C3   N1   108.27  3.000
 UNY  H11  C3   N1   108.06  3.000
 UNY  H12  C3   C2   111.10  3.000
 UNY  H11  C3   C2   111.86  3.000
 UNY  N1   C3   C2   110.56  3.000
 UNY  C11  N1   C4   113.75  3.000
 UNY  C11  N1   C3   123.09  3.000
 UNY  C4   N1   C3   122.94  3.000
 UNY  C5   C4   O4   127.88  3.000
 UNY  O4   C4   N1   126.11  3.000
 UNY  C5   C4   N1   106.01  3.000
 UNY  C10  C5   C6   121.43  3.000
 UNY  C10  C5   C4   108.79  3.000
 UNY  C6   C5   C4   129.78  3.000
 UNY  H13  C6   C7   120.57  3.000
 UNY  H13  C6   C5   121.33  3.000
 UNY  C7   C6   C5   118.09  3.000
 UNY  H14  C7   C8   119.86  3.000
 UNY  H14  C7   C6   118.91  3.000
 UNY  C8   C7   C6   121.21  3.000
 UNY  H16  C11  H15  107.55  3.000
 UNY  H16  C11  C10  111.85  3.000
 UNY  H15  C11  C10  112.29  3.000
 UNY  H16  C11  N1   111.73  3.000
 UNY  H15  C11  N1   111.13  3.000
 UNY  C10  C11  N1   102.33  3.000
 UNY  C9   C10  C11  130.17  3.000
 UNY  C11  C10  C5   109.08  3.000
 UNY  C9   C10  C5   120.74  3.000
 UNY  H17  C9   C8   120.34  3.000
 UNY  H17  C9   C10  120.80  3.000
 UNY  C8   C9   C10  118.85  3.000
 UNY  C12  C8   C9   119.22  3.000
 UNY  C9   C8   C7   119.68  3.000
 UNY  C12  C8   C7   121.09  3.000
 UNY  C18  C12  C13  115.81  3.000
 UNY  C13  C12  C8   123.05  3.000
 UNY  C18  C12  C8   121.14  3.000
 UNY  C14  C13  F    116.97  3.000
 UNY  F    C13  C12  119.13  3.000
 UNY  C14  C13  C12  123.89  3.000
 UNY  H18  C18  C17  118.82  3.000
 UNY  H18  C18  C12  118.86  3.000
 UNY  C17  C18  C12  122.31  3.000
 UNY  H19  C17  C15  119.74  3.000
 UNY  H19  C17  C18  120.31  3.000
 UNY  C15  C17  C18  119.95  3.000
 UNY  O5   C15  C14  124.00  3.000
 UNY  C14  C15  C17  119.33  3.000
 UNY  O5   C15  C17  116.67  3.000
 UNY  H20  C14  C15  122.65  3.000
 UNY  H20  C14  C13  118.64  3.000
 UNY  C15  C14  C13  118.71  3.000
 UNY  C16  O5   C15  118.75  3.000
 UNY  H23  C16  H22  108.80  3.000
 UNY  H23  C16  H21  108.83  3.000
 UNY  H22  C16  H21  108.99  3.000
 UNY  H23  C16  O5   106.44  3.000
 UNY  H22  C16  O5   111.82  3.000
 UNY  H21  C16  O5   111.86  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
 UNY  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 UNY  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 UNY  CONST_03  C12  C8   C7   C6    180.00   0.0  0
 UNY  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 UNY  CONST_05  C9   C10  C5   C6      0.00   0.0  0
 UNY  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 UNY  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 UNY  CONST_10  C12  C8   C9   C10   180.00   0.0  0
 UNY  CONST_13  C17  C18  C12  C8    180.00   0.0  0
 UNY  CONST_14  C14  C13  C12  C8    180.00   0.0  0
 UNY  CONST_15  C15  C17  C18  C12     0.00   0.0  0
 UNY  CONST_16  C15  C14  C13  C12     0.00   0.0  0
 UNY  CONST_17  C17  C15  C14  C13     0.00   0.0  0
 UNY  CONST_18  C17  C18  C12  C13     0.00   0.0  0
 UNY  CONST_19  C14  C15  C17  C18     0.00   0.0  0
 UNY  CONST_20  C14  C13  C12  C18     0.00   0.0  0
 UNY  CONST_21  C11  N1   C4   C5      0.00   0.0  0
 UNY  CONST_22  F    C13  C12  C8      0.00   0.0  0
 UNY  CONST_23  O5   C15  C14  C13   180.00   0.0  0
 UNY  CONST_24  C15  C14  C13  F     180.00   0.0  0
 UNY  CONST_25  C18  C12  C13  F     180.00   0.0  0
 UNY  CONST_26  O5   C15  C17  C18   180.00   0.0  0
 UNY  CONST_27  C5   C4   N1   C3    180.00   0.0  0
 UNY  CONST_28  C11  N1   C4   O4    180.00   0.0  0
 UNY  CONST_29  H13  C6   C5   C4      0.00   0.0  0
 UNY  CONST_30  H14  C7   C6   C5    180.00   0.0  0
 UNY  CONST_31  H17  C9   C10  C5    180.00   0.0  0
 UNY  CONST_32  H18  C18  C12  C8      0.00   0.0  0
 UNY  CONST_33  H19  C17  C18  C12   180.00   0.0  0
 UNY  CONST_34  H20  C14  C13  C12   180.00   0.0  0
 UNY  CONST_35  O4   C4   N1   C3      0.00   0.0  0
 UNY  CONST_36  O3   N    C1   O2      0.00   0.0  0
 UNY  CONST_37  C    C1   N    O3    180.00   0.0  0
 UNY  CONST_38  H1   N    C1   O2    180.00   0.0  0
 UNY  Var_01    H15  C11  N1   C4    121.77  30.0  1
 UNY  Var_02    C4   N1   C3   C2     87.09  30.0  2
 UNY  Var_03    N1   C3   C2   C    -174.90  30.0  2
 UNY  Var_04    H21  C16  O5   C15   -62.15  30.0  3
 UNY  Var_05    H6   C20  S    C      59.12  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
 UNY  chir_01  C  C19  S  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
 UNY  plan-1  C8   0.020
 UNY  plan-1  C12  0.020
 UNY  plan-1  C13  0.020
 UNY  plan-1  F    0.020
 UNY  plan-1  C18  0.020
 UNY  plan-1  C17  0.020
 UNY  plan-1  C15  0.020
 UNY  plan-1  C14  0.020
 UNY  plan-1  O5   0.020
 UNY  plan-1  H18  0.020
 UNY  plan-1  H19  0.020
 UNY  plan-1  H20  0.020
 UNY  plan-2  O2   0.020
 UNY  plan-2  C1   0.020
 UNY  plan-2  N    0.020
 UNY  plan-2  O3   0.020
 UNY  plan-2  C    0.020
 UNY  plan-2  H1   0.020
 UNY  plan-3  C3   0.020
 UNY  plan-3  N1   0.020
 UNY  plan-3  C4   0.020
 UNY  plan-3  O4   0.020
 UNY  plan-3  C5   0.020
 UNY  plan-3  C6   0.020
 UNY  plan-3  C7   0.020
 UNY  plan-3  C11  0.020
 UNY  plan-3  C10  0.020
 UNY  plan-3  C9   0.020
 UNY  plan-3  C8   0.020
 UNY  plan-3  C12  0.020
 UNY  plan-3  H13  0.020
 UNY  plan-3  H14  0.020
 UNY  plan-3  H17  0.020

