# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 22:13:09 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
#
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
 4MS  4MS  N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide  ligand  62  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4MS
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
 4MS  C4    C   CR16  0  -0.274  -4.4583  -1.8259  -0.4008
 4MS  C5    C   CR16  0  -0.401  -5.0502  -2.3955  -1.5157
 4MS  C6    C   CR16  0  -0.257  -5.9947   0.0126  -0.5028
 4MS  C7    C   CR56  0   0.172   1.4466  -0.7253   0.5663
 4MS  C8    C   CR6   0   0.106  -4.9212  -0.6173   0.1158
 4MS  C10   C   CR6   0   0.605  -6.1140  -1.7516  -2.1167
 4MS  C13   C   CR5   0   0.490   0.5028   0.1419  -0.1846
 4MS  C15   C   CR5   0   0.419  -1.5199   1.4525  -0.5780
 4MS  C17   C   CR15  0  -0.118  -2.8679   1.7094   0.0191
 4MS  C21   C   CH3   0  -0.805   7.2525   0.7549  -1.8431
 4MS  C22   C   CH2   0  -0.427  -4.2517   0.0188   1.3091
 4MS  C24   C   CT    0  -0.082  -2.9584   3.1332   0.6623
 4MS  C12   C   CR6   0  -0.217  -6.5931  -0.5531  -1.6189
 4MS  F34   F   F     0  -0.293  -6.6965  -2.2915  -3.1882
 4MS  N26   N   NR5   0  -0.496  -2.9695   0.6141   0.9670
 4MS  C19   C   CH3   0  -0.670  -4.2178   3.2363   1.5247
 4MS  C18   C   CH3   0  -0.666  -1.7417   3.4080   1.5468
 4MS  C16   C   CR5   0   0.547  -1.8263  -0.1349   1.0396
 4MS  O28   O   O     0  -0.470  -1.7031  -1.1388   1.7182
 4MS  C14   C   CR5   0  -0.313  -0.8572   0.4581   0.1078
 4MS  C2    C   CR16  0  -0.363   1.2853  -1.4606   1.7297
 4MS  N25   N   N     0  -0.762   1.0243   0.7403  -1.2256
 4MS  S35   S   S     0   1.416   2.6198   0.3572  -1.4522
 4MS  O29   O   OS    0  -0.632   3.4487   1.5355  -1.2556
 4MS  O30   O   OS    0  -0.625   2.7746  -0.3816  -2.6906
 4MS  C11   C   CR56  0  -0.284   2.6986  -0.6962  -0.0362
 4MS  C9    C   CR6   0   0.121   3.8101  -1.3485   0.4523
 4MS  C3    C   CR16  0  -0.292   3.6267  -2.0825   1.6239
 4MS  C1    C   CR16  0  -0.204   2.3873  -2.1386   2.2428
 4MS  C23   C   CH2   0  -0.404   5.1579  -1.2136  -0.1972
 4MS  N27   N   NC1   0  -0.729   5.8155  -0.0334   0.3655
 4MS  S36   S   S     0   1.343   7.3567   0.3199  -0.1213
 4MS  O31   O   OS    0  -0.668   8.1292  -0.9063   0.0002
 4MS  O32   O   OS    0  -0.662   7.7553   1.5007   0.6260
 4MS  H4    H   HCR6  0   0.273  -3.6329  -2.3406   0.0735
 4MS  H5    H   HCR6  0   0.294  -4.6979  -3.3374  -1.9148
 4MS  H6    H   HCR6  0   0.291  -6.3773   0.9500  -0.1180
 4MS  H17   H   HCR5  0   0.307  -3.6441   1.6183  -0.7520
 4MS  H20   H   HCH3  0   0.232  -3.9096   3.9994  -1.0998
 4MS  H20A  H   HCH3  0   0.237  -3.2013   5.1696   0.0086
 4MS  H20B  H   HCH3  0   0.245  -2.1633   4.2436  -1.0594
 4MS  H21   H   HCH3  0   0.294   6.5794   1.6019  -1.9556
 4MS  H21A  H   HCH3  0   0.312   8.2507   1.0220  -2.1855
 4MS  H21B  H   HCH3  0   0.292   6.8869  -0.0944  -2.4164
 4MS  H22   H   HCH2  0   0.285  -4.9030   0.7706   1.7458
 4MS  H22A  H   HCH2  0   0.295  -4.0712  -0.7240   2.0842
 4MS  H19   H   HCH3  0   0.242  -4.1563   2.6195   2.4217
 4MS  H19A  H   HCH3  0   0.251  -4.3398   4.2688   1.8560
 4MS  H19B  H   HCH3  0   0.233  -5.1229   2.9671   0.9758
 4MS  H18   H   HCH3  0   0.236  -0.8125   3.4740   0.9785
 4MS  H18A  H   HCH3  0   0.246  -1.8677   4.3634   2.0586
 4MS  H18B  H   HCH3  0   0.239  -1.6187   2.6419   2.3146
 4MS  HO33  H   HOH1  0   0.514  -0.1534   1.8356  -1.7726
 4MS  H2    H   HCR6  0   0.301   0.3312  -1.5164   2.2284
 4MS  H3    H   HCR6  0   0.285   4.4661  -2.6151   2.0521
 4MS  H1    H   HCR6  0   0.287   2.2736  -2.7178   3.1486
 4MS  H23   H   HCH2  0   0.306   5.7592  -2.0928   0.0255
 4MS  H23A  H   HCH2  0   0.260   5.0489  -1.1635  -1.2859
 4MS  HN27  H   HNC1  0   0.412   5.2323   0.7990   0.3584
 4MS  CL37  CL  CL    0  -0.089  -7.9258   0.2156  -2.3935
 4MS  O33   O   OH1   0  -0.536  -1.0810   2.1491  -1.5691
 4MS  C20   C   CH3   0  -0.648  -3.0575   4.1871  -0.4431

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
 4MS  C4    C5    aromatic  1.385  0.020  1.385
 4MS  C4    C8    aromatic  1.394  0.020  1.394
 4MS  C5    C10   aromatic  1.381  0.020  1.381
 4MS  C6    C8    aromatic  1.390  0.020  1.390
 4MS  C6    C12   aromatic  1.387  0.020  1.387
 4MS  C7    C13   single    1.486  0.020  1.486
 4MS  C7    C2    aromatic  1.386  0.020  1.386
 4MS  C7    C11   aromatic  1.390  0.020  1.390
 4MS  C8    C22   single    1.509  0.020  1.509
 4MS  C10   C12   aromatic  1.383  0.020  1.383
 4MS  C10   F34   single    1.334  0.020  1.334
 4MS  C13   C14   single    1.427  0.020  1.427
 4MS  C13   N25   double    1.309  0.020  1.309
 4MS  C15   C17   single    1.497  0.020  1.497
 4MS  C15   O33   single    1.289  0.020  1.289
 4MS  C15   C14   double    1.378  0.020  1.378
 4MS  C17   C24   single    1.565  0.020  1.565
 4MS  C17   N26   single    1.452  0.020  1.452
 4MS  C20   C24   single    1.530  0.020  1.530
 4MS  C21   S36   single    1.779  0.020  1.779
 4MS  C22   N26   single    1.454  0.020  1.454
 4MS  C24   C19   single    1.530  0.020  1.530
 4MS  C24   C18   single    1.529  0.020  1.529
 4MS  CL37  C12   single    1.722  0.020  1.722
 4MS  N26   C16   single    1.369  0.020  1.369
 4MS  C16   O28   double    1.218  0.020  1.218
 4MS  C16   C14   single    1.469  0.020  1.469
 4MS  C2    C1    aromatic  1.392  0.020  1.392
 4MS  N25   S35   single    1.656  0.020  1.656
 4MS  S35   O29   double    1.454  0.020  1.454
 4MS  S35   O30   double    1.450  0.020  1.450
 4MS  S35   C11   single    1.767  0.020  1.767
 4MS  C11   C9    aromatic  1.378  0.020  1.378
 4MS  C9    C3    aromatic  1.395  0.020  1.395
 4MS  C9    C23   single    1.502  0.020  1.502
 4MS  C3    C1    aromatic  1.386  0.020  1.386
 4MS  C23   N27   single    1.464  0.020  1.464
 4MS  N27   S36   single    1.654  0.020  1.654
 4MS  S36   O31   double    1.454  0.020  1.454
 4MS  S36   O32   double    1.453  0.020  1.453
 4MS  C4    H4    single    0.930  0.020  1.080
 4MS  C5    H5    single    0.930  0.020  1.080
 4MS  C6    H6    single    0.930  0.020  1.080
 4MS  C17   H17   single    0.970  0.020  1.090
 4MS  C20   H20   single    0.970  0.020  1.090
 4MS  C20   H20A  single    0.970  0.020  1.090
 4MS  C20   H20B  single    0.970  0.020  1.090
 4MS  C21   H21   single    0.970  0.020  1.090
 4MS  C21   H21A  single    0.970  0.020  1.090
 4MS  C21   H21B  single    0.970  0.020  1.090
 4MS  C22   H22   single    0.970  0.020  1.090
 4MS  C22   H22A  single    0.970  0.020  1.090
 4MS  C19   H19   single    0.970  0.020  1.090
 4MS  C19   H19A  single    0.970  0.020  1.090
 4MS  C19   H19B  single    0.970  0.020  1.090
 4MS  C18   H18   single    0.970  0.020  1.090
 4MS  C18   H18A  single    0.970  0.020  1.090
 4MS  C18   H18B  single    0.970  0.020  1.090
 4MS  O33   HO33  single    0.850  0.020  0.980
 4MS  C2    H2    single    0.930  0.020  1.080
 4MS  C3    H3    single    0.930  0.020  1.080
 4MS  C1    H1    single    0.930  0.020  1.080
 4MS  C23   H23   single    0.970  0.020  1.090
 4MS  C23   H23A  single    0.970  0.020  1.090
 4MS  N27   HN27  single    0.890  0.020  1.040

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
 4MS  H4    C4   C8    120.22  3.000
 4MS  H4    C4   C5    118.90  3.000
 4MS  C8    C4   C5    120.88  3.000
 4MS  H5    C5   C10   119.75  3.000
 4MS  H5    C5   C4    121.06  3.000
 4MS  C10   C5   C4    119.20  3.000
 4MS  H6    C6   C12   119.11  3.000
 4MS  H6    C6   C8    120.46  3.000
 4MS  C12   C6   C8    120.43  3.000
 4MS  C11   C7   C2    118.68  3.000
 4MS  C11   C7   C13   109.94  3.000
 4MS  C2    C7   C13   131.31  3.000
 4MS  C22   C8   C6    120.24  3.000
 4MS  C22   C8   C4    120.76  3.000
 4MS  C6    C8   C4    118.99  3.000
 4MS  F34   C10  C12   119.25  3.000
 4MS  F34   C10  C5    119.82  3.000
 4MS  C12   C10  C5    120.93  3.000
 4MS  N25   C13  C14   116.20  3.000
 4MS  N25   C13  C7    114.56  3.000
 4MS  C14   C13  C7    129.16  3.000
 4MS  C14   C15  O33   127.53  3.000
 4MS  C14   C15  C17   111.01  3.000
 4MS  O33   C15  C17   121.39  3.000
 4MS  H17   C17  N26   110.27  3.000
 4MS  H17   C17  C24   108.86  3.000
 4MS  N26   C17  C24   114.45  3.000
 4MS  H17   C17  C15   110.02  3.000
 4MS  N26   C17  C15   101.19  3.000
 4MS  C24   C17  C15   111.86  3.000
 4MS  H21B  C21  H21A  109.51  3.000
 4MS  H21B  C21  H21   110.21  3.000
 4MS  H21A  C21  H21   110.11  3.000
 4MS  H21B  C21  S36   109.80  3.000
 4MS  H21A  C21  S36   108.11  3.000
 4MS  H21   C21  S36   109.07  3.000
 4MS  H22A  C22  H22   106.58  3.000
 4MS  H22A  C22  N26   107.49  3.000
 4MS  H22   C22  N26   109.87  3.000
 4MS  H22A  C22  C8    110.43  3.000
 4MS  H22   C22  C8    110.10  3.000
 4MS  N26   C22  C8    112.19  3.000
 4MS  C18   C24  C19   108.47  3.000
 4MS  C18   C24  C20   110.21  3.000
 4MS  C19   C24  C20   107.90  3.000
 4MS  C18   C24  C17   110.81  3.000
 4MS  C19   C24  C17   109.91  3.000
 4MS  C20   C24  C17   109.47  3.000
 4MS  CL37  C12  C10   119.52  3.000
 4MS  CL37  C12  C6    120.91  3.000
 4MS  C10   C12  C6    119.57  3.000
 4MS  C16   N26  C22   120.00  3.000
 4MS  C16   N26  C17   112.89  3.000
 4MS  C22   N26  C17   121.60  3.000
 4MS  H19B  C19  H19A  107.04  3.000
 4MS  H19B  C19  H19   108.71  3.000
 4MS  H19A  C19  H19   106.97  3.000
 4MS  H19B  C19  C24   112.47  3.000
 4MS  H19A  C19  C24   109.08  3.000
 4MS  H19   C19  C24   112.28  3.000
 4MS  H18B  C18  H18A  107.31  3.000
 4MS  H18B  C18  H18   108.23  3.000
 4MS  H18A  C18  H18   106.83  3.000
 4MS  H18B  C18  C24   111.74  3.000
 4MS  H18A  C18  C24   109.69  3.000
 4MS  H18   C18  C24   112.78  3.000
 4MS  C14   C16  O28   128.26  3.000
 4MS  C14   C16  N26   107.24  3.000
 4MS  O28   C16  N26   124.41  3.000
 4MS  C16   C14  C15   106.84  3.000
 4MS  C16   C14  C13   132.01  3.000
 4MS  C15   C14  C13   121.10  3.000
 4MS  H2    C2   C1    120.33  3.000
 4MS  H2    C2   C7    121.26  3.000
 4MS  C1    C2   C7    118.41  3.000
 4MS  S35   N25  C13   112.75  3.000
 4MS  C11   S35  O30   112.08  3.000
 4MS  C11   S35  O29   110.45  3.000
 4MS  O30   S35  O29   117.87  3.000
 4MS  C11   S35  N25    94.08  3.000
 4MS  O30   S35  N25   109.72  3.000
 4MS  O29   S35  N25   110.07  3.000
 4MS  C9    C11  S35   127.03  3.000
 4MS  C9    C11  C7    124.26  3.000
 4MS  S35   C11  C7    108.65  3.000
 4MS  C23   C9   C3    121.90  3.000
 4MS  C23   C9   C11   121.86  3.000
 4MS  C3    C9   C11   116.15  3.000
 4MS  H3    C3   C1    119.78  3.000
 4MS  H3    C3   C9    119.30  3.000
 4MS  C1    C3   C9    120.92  3.000
 4MS  H1    C1   C3    119.31  3.000
 4MS  H1    C1   C2    119.12  3.000
 4MS  C3    C1   C2    121.57  3.000
 4MS  H23A  C23  H23   107.18  3.000
 4MS  H23A  C23  N27   112.95  3.000
 4MS  H23   C23  N27   108.94  3.000
 4MS  H23A  C23  C9    110.16  3.000
 4MS  H23   C23  C9    109.56  3.000
 4MS  N27   C23  C9    108.02  3.000
 4MS  HN27  N27  S36   110.95  3.000
 4MS  HN27  N27  C23   113.57  3.000
 4MS  S36   N27  C23   118.54  3.000
 4MS  O32   S36  O31   119.77  3.000
 4MS  O32   S36  N27   106.13  3.000
 4MS  O31   S36  N27   106.87  3.000
 4MS  O32   S36  C21   108.36  3.000
 4MS  O31   S36  C21   108.55  3.000
 4MS  N27   S36  C21   106.41  3.000
 4MS  HO33  O33  C15   107.63  3.000
 4MS  H20B  C20  H20A  107.23  3.000
 4MS  H20B  C20  H20   108.04  3.000
 4MS  H20A  C20  H20   107.51  3.000
 4MS  H20B  C20  C24   113.07  3.000
 4MS  H20A  C20  C24   109.25  3.000
 4MS  H20   C20  C24   111.50  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
 4MS  CONST_01  C12   C10  C5   C4      0.00   0.0  0
 4MS  CONST_02  C12   C6   C8   C4      0.00   0.0  0
 4MS  CONST_03  C6    C8   C4   C5      0.00   0.0  0
 4MS  CONST_04  C6    C12  C10  C5      0.00   0.0  0
 4MS  CONST_05  C3    C1   C2   C7      0.00   0.0  0
 4MS  CONST_06  C3    C9   C11  C7      0.00   0.0  0
 4MS  CONST_07  C10   C5   C4   C8      0.00   0.0  0
 4MS  CONST_08  C10   C12  C6   C8      0.00   0.0  0
 4MS  CONST_09  C9    C11  C7   C2      0.00   0.0  0
 4MS  CONST_10  C9    C3   C1   C2      0.00   0.0  0
 4MS  CONST_11  C1    C2   C7   C11     0.00   0.0  0
 4MS  CONST_12  C1    C3   C9   C11     0.00   0.0  0
 4MS  CONST_13  C14   C16  N26  C17     0.00   0.0  0
 4MS  CONST_14  F34   C10  C5   C4    180.00   0.0  0
 4MS  CONST_15  C22   C8   C4   C5    180.00   0.0  0
 4MS  CONST_16  CL37  C12  C10  C5    180.00   0.0  0
 4MS  CONST_17  F34   C10  C12  C6    180.00   0.0  0
 4MS  CONST_18  C23   C9   C11  C7    180.00   0.0  0
 4MS  CONST_19  CL37  C12  C6   C8    180.00   0.0  0
 4MS  CONST_20  C12   C6   C8   C22   180.00   0.0  0
 4MS  CONST_21  C23   C9   C11  S35     0.00   0.0  0
 4MS  CONST_22  C23   C9   C3   C1    180.00   0.0  0
 4MS  CONST_23  O28   C16  N26  C17   180.00   0.0  0
 4MS  CONST_25  H6    C6   C8   C4    180.00   0.0  0
 4MS  CONST_26  H4    C4   C8   C6    180.00   0.0  0
 4MS  CONST_27  H1    C1   C2   C7    180.00   0.0  0
 4MS  CONST_28  H5    C5   C4   C8    180.00   0.0  0
 4MS  CONST_29  H2    C2   C7   C13     0.00   0.0  0
 4MS  CONST_30  H3    C3   C1   C2    180.00   0.0  0
 4MS  Var_01    C15   C14  C13  C7    169.29  30.0  2
 4MS  Var_02    C17   C15  C14  C13  -172.98  30.0  1
 4MS  Var_03    N26   C16  C14  C13   176.60  30.0  1
 4MS  Var_04    N26   C22  C8   C4     74.08  30.0  2
 4MS  Var_05    C17   N26  C22  C8     62.42  30.0  3
 4MS  Var_06    N27   C23  C9   C11    86.71  30.0  2
 4MS  Var_07    S36   N27  C23  C9    177.20  30.0  3
 4MS  Var_08    H20   C20  C24  C17    56.78  30.0  3
 4MS  Var_09    H19   C19  C24  C17    69.20  30.0  3
 4MS  Var_10    H18   C18  C24  C17    66.35  30.0  3
 4MS  Var_11    C23   N27  S36  C21    66.49  30.0  2
 4MS  Var_12    H21   C21  S36  N27    58.63  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
 4MS  chir_01  C17  C15  C24  N26  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
 4MS  plan-1  C4    0.020
 4MS  plan-1  C5    0.020
 4MS  plan-1  C6    0.020
 4MS  plan-1  C8    0.020
 4MS  plan-1  C10   0.020
 4MS  plan-1  C22   0.020
 4MS  plan-1  C12   0.020
 4MS  plan-1  F34   0.020
 4MS  plan-1  H4    0.020
 4MS  plan-1  H5    0.020
 4MS  plan-1  H6    0.020
 4MS  plan-1  CL37  0.020
 4MS  plan-2  C7    0.020
 4MS  plan-2  C13   0.020
 4MS  plan-2  C14   0.020
 4MS  plan-2  C2    0.020
 4MS  plan-2  N25   0.020
 4MS  plan-2  S35   0.020
 4MS  plan-2  O29   0.020
 4MS  plan-2  O30   0.020
 4MS  plan-2  C11   0.020
 4MS  plan-2  C9    0.020
 4MS  plan-2  C3    0.020
 4MS  plan-2  C1    0.020
 4MS  plan-2  C23   0.020
 4MS  plan-2  H2    0.020
 4MS  plan-2  H3    0.020
 4MS  plan-2  H1    0.020
 4MS  plan-3  C17   0.020
 4MS  plan-3  C22   0.020
 4MS  plan-3  N26   0.020
 4MS  plan-3  C16   0.020
 4MS  plan-3  O28   0.020
 4MS  plan-3  C14   0.020

