# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 07:35:04 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
#
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
 455  455  (3R,4R)-N-(4-chlorophenyl)-N'-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-1-sulfamoylpyrrolidine-3,4-dicarboxamide  ligand  57  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_455
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
 455  S1    S   S     0   1.498  -2.8032   4.7769   0.1426
 455  C2    C   CR15  0  -0.451  -0.9907   1.4470   0.0696
 455  C3    C   CR15  0  -0.440  -2.3151   0.9782  -0.5025
 455  N4    N   NR5   0  -0.595  -2.3538   3.3012  -0.4236
 455  C5    C   C     0   0.599   0.1993   0.6495  -0.4182
 455  N6    N   NR6   0  -0.613   6.6238  -0.8714  -0.3101
 455  C7    C   C     0   0.585  -2.8014  -0.3276   0.0921
 455  C8    C   CH2   0  -0.247  -3.2401   2.1577  -0.1962
 455  C9    C   CH2   0  -0.252  -0.9359   2.9183  -0.3602
 455  C10   C   CR6   0   0.552   7.1661  -1.7085   0.6697
 455  C11   C   CR6   0   0.292   5.2688  -0.4545  -0.1594
 455  N12   N   NH1   0  -0.748   1.3278   0.8901   0.2994
 455  C13   C   CR16  0  -0.414   4.9448   0.5037   0.7903
 455  N14   N   NH1   0  -0.749  -3.8759  -0.8403  -0.5558
 455  C15   C   CR6   0   0.231   2.6127   0.3959   0.0882
 455  C16   C   CR6   0   0.478   3.6358   0.9040   0.8926
 455  O17   O   OS    0  -0.657  -1.8328   5.7221  -0.3701
 455  O18   O   OS    0  -0.658  -4.2159   4.9072  -0.1499
 455  C19   C   CR16  0   0.049   7.3144  -0.4563  -1.4091
 455  O20   O   O     0  -0.444   0.1386  -0.1022  -1.3697
 455  O21   O   O     0  -0.450  -2.2719  -0.8360   1.0615
 455  C22   C   CR16  0  -0.453   8.5315  -2.0926   0.4308
 455  O23   O   O     0  -0.502   6.4870  -2.0565   1.6280
 455  C24   C   CR16  0  -0.259   4.2853  -0.9855  -0.9722
 455  C25   C   CR16  0  -0.316   2.9669  -0.5649  -0.8563
 455  C26   C   CR16  0  -0.399   8.5979  -0.8299  -1.6225
 455  C27   C   CR16  0  -0.118   9.2133  -1.6725  -0.6657
 455  C28   C   CR6   0   0.387  -4.6122  -1.9947  -0.2750
 455  N29   N   NC2   0  -0.894  -2.6732   4.8405   1.7817
 455  F30   F   F     0  -0.311   3.3120   1.8361   1.8044
 455  C31   C   CR6   0  -0.058  -6.1954  -4.2477   0.1277
 455  CL    CL  CL    0  -0.133  -7.1783  -5.6528   0.3835
 455  C33   C   CR16  0  -0.352  -5.7070  -2.2578  -1.1015
 455  C34   C   CR16  0  -0.317  -4.3214  -2.8821   0.7611
 455  C35   C   CR16  0  -0.199  -5.1148  -4.0036   0.9566
 455  C36   C   CR16  0  -0.200  -6.4970  -3.3756  -0.9067
 455  H291  H   HNC2  0   0.416  -1.7274   4.7634   2.1371
 455  H292  H   HNC2  0   0.416  -3.3132   4.2338   2.2809
 455  H2    H   HCR5  0   0.313  -1.0315   1.4023   1.1624
 455  H3    H   HCR5  0   0.317  -2.2339   0.8702  -1.5885
 455  H91C  H   HCH2  0   0.269  -0.3668   3.5196   0.3502
 455  H92C  H   HCH2  0   0.275  -0.4772   3.0410  -1.3426
 455  H81C  H   HCH2  0   0.284  -4.1024   2.1941  -0.8592
 455  H82C  H   HCH2  0   0.252  -3.5977   2.1052   0.8390
 455  H12   H   HNH1  0   0.423   1.2263   1.5178   1.0830
 455  H19   H   HCR6  0   0.314   6.7737   0.1895  -2.0861
 455  H14   H   HNH1  0   0.424  -4.1924  -0.3267  -1.3656
 455  H22   H   HCR6  0   0.276   8.9940  -2.7392   1.1638
 455  H13   H   HCR6  0   0.296   5.6960   0.9442   1.4324
 455  H24   H   HCR6  0   0.280   4.5350  -1.7380  -1.7085
 455  H25   H   HCR6  0   0.300   2.2235  -0.9974  -1.5038
 455  H26   H   HCR6  0   0.280   9.1240  -0.4822  -2.4980
 455  H27   H   HCR6  0   0.281  10.2393  -1.9850  -0.8119
 455  H33   H   HCR6  0   0.283  -5.9493  -1.5769  -1.9089
 455  H34   H   HCR6  0   0.291  -3.4863  -2.7195   1.4212
 455  H35   H   HCR6  0   0.282  -4.8769  -4.6847   1.7623
 455  H36   H   HCR6  0   0.284  -7.3396  -3.5570  -1.5597

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
 455  S1   N4    single    1.643  0.020  1.643
 455  S1   O17   double    1.448  0.020  1.448
 455  S1   O18   double    1.449  0.020  1.449
 455  S1   N29   single    1.645  0.020  1.645
 455  C2   C3    single    1.517  0.020  1.517
 455  C2   C5    single    1.513  0.020  1.513
 455  C2   C9    single    1.534  0.020  1.534
 455  C3   C7    single    1.515  0.020  1.515
 455  C3   C8    single    1.530  0.020  1.530
 455  N4   C8    single    1.465  0.020  1.465
 455  N4   C9    single    1.470  0.020  1.470
 455  C5   N12   single    1.359  0.020  1.359
 455  C5   O20   double    1.214  0.020  1.214
 455  N6   C10   single    1.398  0.020  1.398
 455  N6   C11   single    1.426  0.020  1.426
 455  N6   C19   single    1.363  0.020  1.363
 455  C7   N14   single    1.355  0.020  1.355
 455  C7   O21   double    1.216  0.020  1.216
 455  C10  C22   single    1.438  0.020  1.438
 455  C10  O23   double    1.225  0.020  1.225
 455  C11  C13   aromatic  1.387  0.020  1.387
 455  C11  C24   aromatic  1.382  0.020  1.382
 455  N12  C15   single    1.393  0.020  1.393
 455  C13  C16   aromatic  1.373  0.020  1.373
 455  N14  C28   single    1.398  0.020  1.398
 455  C15  C16   aromatic  1.397  0.020  1.397
 455  C15  C25   aromatic  1.393  0.020  1.393
 455  C16  F30   single    1.343  0.020  1.343
 455  C19  C26   double    1.354  0.020  1.354
 455  C22  C27   double    1.358  0.020  1.358
 455  C24  C25   aromatic  1.389  0.020  1.389
 455  C26  C27   single    1.416  0.020  1.416
 455  C28  C33   aromatic  1.397  0.020  1.397
 455  C28  C34   aromatic  1.395  0.020  1.395
 455  C31  CL    single    1.734  0.020  1.734
 455  C31  C35   aromatic  1.384  0.020  1.384
 455  C31  C36   aromatic  1.386  0.020  1.386
 455  C33  C36   aromatic  1.383  0.020  1.383
 455  C34  C35   aromatic  1.388  0.020  1.388
 455  N29  H291  single    0.890  0.020  1.040
 455  N29  H292  single    0.890  0.020  1.040
 455  C2   H2    single    0.970  0.020  1.090
 455  C3   H3    single    0.970  0.020  1.090
 455  C9   H91C  single    0.970  0.020  1.090
 455  C9   H92C  single    0.970  0.020  1.090
 455  C8   H81C  single    0.970  0.020  1.090
 455  C8   H82C  single    0.970  0.020  1.090
 455  N12  H12   single    0.860  0.020  1.020
 455  C19  H19   single    0.930  0.020  1.080
 455  N14  H14   single    0.860  0.020  1.020
 455  C22  H22   single    0.930  0.020  1.080
 455  C13  H13   single    0.930  0.020  1.080
 455  C24  H24   single    0.930  0.020  1.080
 455  C25  H25   single    0.930  0.020  1.080
 455  C26  H26   single    0.930  0.020  1.080
 455  C27  H27   single    0.930  0.020  1.080
 455  C33  H33   single    0.930  0.020  1.080
 455  C34  H34   single    0.930  0.020  1.080
 455  C35  H35   single    0.930  0.020  1.080
 455  C36  H36   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
 455  N29   S1   O18   105.95  3.000
 455  N29   S1   O17   105.93  3.000
 455  O18   S1   O17   121.55  3.000
 455  N29   S1   N4    110.87  3.000
 455  O18   S1   N4    106.14  3.000
 455  O17   S1   N4    106.31  3.000
 455  H2    C2   C9    108.68  3.000
 455  H2    C2   C5    109.25  3.000
 455  C9    C2   C5    112.77  3.000
 455  H2    C2   C3    109.36  3.000
 455  C9    C2   C3    102.83  3.000
 455  C5    C2   C3    113.71  3.000
 455  H3    C3   C8    108.64  3.000
 455  H3    C3   C7    109.16  3.000
 455  C8    C3   C7    113.07  3.000
 455  H3    C3   C2    109.88  3.000
 455  C8    C3   C2    102.36  3.000
 455  C7    C3   C2    113.49  3.000
 455  C9    N4   C8    111.94  3.000
 455  C9    N4   S1    118.87  3.000
 455  C8    N4   S1    118.82  3.000
 455  O20   C5   N12   124.41  3.000
 455  O20   C5   C2    122.65  3.000
 455  N12   C5   C2    112.93  3.000
 455  C19   N6   C11   118.54  3.000
 455  C19   N6   C10   123.44  3.000
 455  C11   N6   C10   118.01  3.000
 455  O21   C7   N14   124.62  3.000
 455  O21   C7   C3    122.24  3.000
 455  N14   C7   C3    113.14  3.000
 455  H82C  C8   H81C  108.57  3.000
 455  H82C  C8   N4    112.42  3.000
 455  H81C  C8   N4    111.03  3.000
 455  H82C  C8   C3    110.44  3.000
 455  H81C  C8   C3    112.51  3.000
 455  N4    C8   C3    101.83  3.000
 455  H92C  C9   H91C  107.75  3.000
 455  H92C  C9   N4    109.72  3.000
 455  H91C  C9   N4    112.81  3.000
 455  H92C  C9   C2    112.04  3.000
 455  H91C  C9   C2    111.40  3.000
 455  N4    C9   C2    103.15  3.000
 455  O23   C10  C22   125.47  3.000
 455  O23   C10  N6    120.22  3.000
 455  C22   C10  N6    114.31  3.000
 455  C24   C11  C13   120.11  3.000
 455  C24   C11  N6    120.12  3.000
 455  C13   C11  N6    119.75  3.000
 455  H12   N12  C15   115.55  3.000
 455  H12   N12  C5    115.89  3.000
 455  C15   N12  C5    128.56  3.000
 455  H13   C13  C16   119.94  3.000
 455  H13   C13  C11   121.69  3.000
 455  C16   C13  C11   118.37  3.000
 455  H14   N14  C28   114.59  3.000
 455  H14   N14  C7    116.06  3.000
 455  C28   N14  C7    129.35  3.000
 455  C25   C15  C16   117.06  3.000
 455  C25   C15  N12   125.60  3.000
 455  C16   C15  N12   117.34  3.000
 455  F30   C16  C15   117.81  3.000
 455  F30   C16  C13   118.87  3.000
 455  C15   C16  C13   123.32  3.000
 455  H19   C19  C26   122.73  3.000
 455  H19   C19  N6    115.70  3.000
 455  C26   C19  N6    121.57  3.000
 455  H22   C22  C27   121.17  3.000
 455  H22   C22  C10   116.94  3.000
 455  C27   C22  C10   121.88  3.000
 455  H24   C24  C25   119.11  3.000
 455  H24   C24  C11   120.21  3.000
 455  C25   C24  C11   120.68  3.000
 455  H25   C25  C24   118.93  3.000
 455  H25   C25  C15   120.61  3.000
 455  C24   C25  C15   120.46  3.000
 455  H26   C26  C27   121.88  3.000
 455  H26   C26  C19   120.09  3.000
 455  C27   C26  C19   118.03  3.000
 455  H27   C27  C26   119.51  3.000
 455  H27   C27  C22   119.72  3.000
 455  C26   C27  C22   120.77  3.000
 455  C34   C28  C33   118.89  3.000
 455  C34   C28  N14   124.39  3.000
 455  C33   C28  N14   116.72  3.000
 455  H292  N29  H291  111.79  3.000
 455  H292  N29  S1    114.68  3.000
 455  H291  N29  S1    114.84  3.000
 455  C36   C31  C35   120.40  3.000
 455  C36   C31  CL    119.77  3.000
 455  C35   C31  CL    119.83  3.000
 455  H33   C33  C36   119.03  3.000
 455  H33   C33  C28   119.85  3.000
 455  C36   C33  C28   121.12  3.000
 455  H34   C34  C35   118.62  3.000
 455  H34   C34  C28   121.40  3.000
 455  C35   C34  C28   119.98  3.000
 455  H35   C35  C34   119.22  3.000
 455  H35   C35  C31   120.47  3.000
 455  C34   C35  C31   120.31  3.000
 455  H36   C36  C33   119.73  3.000
 455  H36   C36  C31   120.97  3.000
 455  C33   C36  C31   119.30  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
 455  CONST_01  C15   C16  C13  C11     0.00   0.0  0
 455  CONST_02  C15   C25  C24  C11     0.00   0.0  0
 455  CONST_03  C25   C24  C11  C13     0.00   0.0  0
 455  CONST_04  C25   C15  C16  C13     0.00   0.0  0
 455  CONST_05  C24   C11  C13  C16     0.00   0.0  0
 455  CONST_06  C24   C25  C15  C16     0.00   0.0  0
 455  CONST_07  C31   C36  C33  C28     0.00   0.0  0
 455  CONST_08  C31   C35  C34  C28     0.00   0.0  0
 455  CONST_09  C35   C34  C28  C33     0.00   0.0  0
 455  CONST_10  C35   C31  C36  C33     0.00   0.0  0
 455  CONST_11  C36   C33  C28  C34     0.00   0.0  0
 455  CONST_12  C36   C31  C35  C34     0.00   0.0  0
 455  CONST_13  C16   C13  C11  N6    180.00   0.0  0
 455  CONST_14  C25   C24  C11  N6    180.00   0.0  0
 455  CONST_15  C22   C10  N6   C11   180.00   0.0  0
 455  CONST_16  C22   C10  N6   C19     0.00   0.0  0
 455  CONST_17  F30   C16  C13  C11   180.00   0.0  0
 455  CONST_18  C13   C16  C15  N12   180.00   0.0  0
 455  CONST_19  C24   C25  C15  N12   180.00   0.0  0
 455  CONST_20  C36   C33  C28  N14   180.00   0.0  0
 455  CONST_21  C35   C34  C28  N14   180.00   0.0  0
 455  CONST_22  F30   C16  C15  C25   180.00   0.0  0
 455  CONST_23  C34   C35  C31  CL    180.00   0.0  0
 455  CONST_24  C33   C36  C31  CL    180.00   0.0  0
 455  CONST_25  O23   C10  N6   C11     0.00   0.0  0
 455  CONST_26  O23   C10  N6   C19   180.00   0.0  0
 455  CONST_27  H13   C13  C11  N6      0.00   0.0  0
 455  CONST_28  H24   C24  C11  N6      0.00   0.0  0
 455  CONST_29  H25   C25  C24  C11   180.00   0.0  0
 455  CONST_30  H36   C36  C33  C28   180.00   0.0  0
 455  CONST_31  H35   C35  C34  C28   180.00   0.0  0
 455  CONST_32  H34   C34  C35  C31   180.00   0.0  0
 455  CONST_33  H33   C33  C36  C31   180.00   0.0  0
 455  CONST_34  C15   N12  C5   C2    180.00   0.0  0
 455  CONST_35  C28   N14  C7   C3    180.00   0.0  0
 455  CONST_36  C16   C15  N12  C5    180.00   0.0  0
 455  CONST_37  C25   C15  N12  C5      0.00   0.0  0
 455  CONST_38  C33   C28  N14  C7    180.00   0.0  0
 455  CONST_39  C34   C28  N14  C7      0.00   0.0  0
 455  CONST_40  H12   N12  C15  C16     0.00   0.0  0
 455  CONST_41  H14   N14  C28  C33     0.00   0.0  0
 455  CONST_42  O20   C5   N12  C15     0.00   0.0  0
 455  CONST_43  C28   N14  C7   O21     0.00   0.0  0
 455  Var_01    C8    N4   C9   C2     -5.48  30.0  1
 455  Var_02    C9    N4   C8   C3    -20.22  30.0  1
 455  Var_03    C13   C11  N6   C10    74.20  30.0  2
 455  Var_04    O17   S1   N4   C8   -172.99  30.0  2
 455  Var_05    H291  N29  S1   N4     65.44  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
 455  chir_01  C2  C3  C5  C9  negativ
 455  chir_02  C3  C2  C7  C8  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
 455  plan-1  N6   0.020
 455  plan-1  C10  0.020
 455  plan-1  C11  0.020
 455  plan-1  C19  0.020
 455  plan-1  C22  0.020
 455  plan-1  O23  0.020
 455  plan-1  C26  0.020
 455  plan-1  C27  0.020
 455  plan-1  H19  0.020
 455  plan-1  H22  0.020
 455  plan-1  H26  0.020
 455  plan-1  H27  0.020
 455  plan-2  N6   0.020
 455  plan-2  C11  0.020
 455  plan-2  N12  0.020
 455  plan-2  C13  0.020
 455  plan-2  C15  0.020
 455  plan-2  C16  0.020
 455  plan-2  C24  0.020
 455  plan-2  C25  0.020
 455  plan-2  F30  0.020
 455  plan-2  H13  0.020
 455  plan-2  H24  0.020
 455  plan-2  H25  0.020
 455  plan-3  N14  0.020
 455  plan-3  C28  0.020
 455  plan-3  C31  0.020
 455  plan-3  CL   0.020
 455  plan-3  C33  0.020
 455  plan-3  C34  0.020
 455  plan-3  C35  0.020
 455  plan-3  C36  0.020
 455  plan-3  H33  0.020
 455  plan-3  H34  0.020
 455  plan-3  H35  0.020
 455  plan-3  H36  0.020
 455  plan-4  C3   0.020
 455  plan-4  C7   0.020
 455  plan-4  N14  0.020
 455  plan-4  O21  0.020
 455  plan-4  C28  0.020
 455  plan-4  H14  0.020
 455  plan-5  C2   0.020
 455  plan-5  C5   0.020
 455  plan-5  N12  0.020
 455  plan-5  C15  0.020
 455  plan-5  O20  0.020
 455  plan-5  H12  0.020

