# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 14:21:56 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c3cccc(c3)c4ccccc4
#
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
 603  603  ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-tris(oxidanyl)oxan-3-yl]-3-phenyl-benzamide  ligand  62  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_603
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
 603  C1   C  CSP   0   0.068    7.4076   3.8598  -1.4776
 603  C2   C  CR16  0  -0.265   -9.6914   3.1481   0.6622
 603  C3   C  CR16  0  -0.240  -10.0498   1.9818  -0.0011
 603  C4   C  CR16  0  -0.240   -8.3891   3.3031   1.1186
 603  C5   C  CR16  0  -0.226   -6.2427  -2.2992  -0.0612
 603  C6   C  CR16  0  -0.224    7.0765   1.4458  -1.3947
 603  C7   C  CR16  0  -0.225    6.4701   2.8114   0.5149
 603  C8   C  CR16  0  -0.309   -9.1146   0.9777  -0.2039
 603  C9   C  CR16  0  -0.309   -7.4541   2.2989   0.9150
 603  C10  C  CR16  0  -0.307   -7.1770  -1.2951   0.1333
 603  C11  C  CR16  0  -0.306   -4.9200  -1.9824  -0.3322
 603  C12  C  CR16  0  -0.221    6.6656   0.3126  -0.7136
 603  C13  C  CR16  0  -0.223    6.0598   1.6794   1.1942
 603  C14  C  CR16  0  -0.341   -5.4818   0.3550  -0.2474
 603  C15  C  CR6   0   0.017    6.9779   2.6905  -0.7782
 603  C16  C  CR6   0   0.087   -7.8031   1.1212   0.2520
 603  C17  C  CR6   0   0.111   -6.8091   0.0489   0.0433
 603  C18  C  CR6   0  -0.018   -4.5332  -0.6477  -0.4190
 603  C19  C  CR6   0  -0.187    6.1614   0.4412   0.5727
 603  C20  C  C     0   0.532   -3.1298  -0.2403  -0.7364
 603  C21  C  CH1   0  -0.164   -0.7618  -0.8874  -0.5186
 603  C22  C  CH1   0   0.016   -0.1434  -2.0448  -1.3081
 603  C23  C  CH1   0   0.033    1.3600  -1.8313  -1.4416
 603  C24  C  CH1   0   0.012    1.9731  -1.6153  -0.0615
 603  C25  C  CH1   0   0.266   -0.0432  -0.6850   0.8153
 603  C26  C  CH2   0  -0.298    3.4461  -1.2586  -0.1494
 603  N27  N  NS    0  -0.237    7.7550   4.8024  -2.0402
 603  N28  N  NH1   0  -0.662   -2.1740  -1.0952  -0.3188
 603  N29  N  NC1   0  -0.738    3.9697  -1.0720   1.1976
 603  O30  O  O     0  -0.478   -2.8921   0.8015  -1.3280
 603  O31  O  OS    0  -0.646    6.1761  -2.1615   0.7847
 603  O32  O  OS    0  -0.646    5.7843  -0.7824   2.8582
 603  O33  O  O2    0  -0.509    1.3335  -0.5321   0.5900
 603  O34  O  OH1   0  -0.667   -0.6757  -2.1139  -2.6089
 603  O35  O  OH1   0  -0.671    1.9968  -2.9381  -2.0250
 603  O36  O  OH1   0  -0.664   -0.3371  -1.7681   1.6338
 603  S37  S  S     0   1.383    5.5888  -1.0058   1.4376
 603  H1   H  HCR6  0   0.259  -10.4226   3.9294   0.8233
 603  H2   H  HCR6  0   0.259  -11.0599   1.8546  -0.3685
 603  H3   H  HCR6  0   0.259   -8.1003   4.2046   1.6432
 603  H4   H  HCR6  0   0.267   -6.5448  -3.3358   0.0049
 603  H6   H  HCR6  0   0.298    6.3994   3.7812   0.9869
 603  H7   H  HCR6  0   0.256   -9.4064   0.0825  -0.7391
 603  H8   H  HCR6  0   0.256   -6.4485   2.4254   1.2966
 603  H9   H  HCR6  0   0.263   -8.1986  -1.5606   0.3743
 603  H10  H  HCR6  0   0.263   -4.2105  -2.7829  -0.4983
 603  H11  H  HCR6  0   0.302    6.7532  -0.6543  -1.1888
 603  H12  H  HCR6  0   0.301    5.6739   1.7748   2.1998
 603  H13  H  HCR6  0   0.260   -5.1798   1.3896  -0.3504
 603  H14  H  HCH1  0   0.282   -0.6416   0.0284  -1.1002
 603  H15  H  HCH1  0   0.227   -0.3129  -2.9889  -0.7710
 603  H16  H  HCH1  0   0.217    1.5215  -0.9187  -2.0380
 603  H17  H  HCH1  0   0.243    1.8752  -2.5359   0.5279
 603  H18  H  HCH1  0   0.252   -0.3616   0.2596   1.2676
 603  H19  H  HCH2  0   0.280    3.9784  -2.0808  -0.6236
 603  H20  H  HCH2  0   0.247    3.5756  -0.3650  -0.7714
 603  H21  H  HNH1  0   0.407   -2.4379  -1.8525   0.2931
 603  H22  H  HNC1  0   0.417    3.4707  -0.3801   1.7478
 603  H23  H  HOH1  0   0.457   -1.5485  -2.5155  -2.5662
 603  H24  H  HOH1  0   0.457    1.6292  -3.0676  -2.9053
 603  H25  H  HOH1  0   0.470   -0.1346  -1.5457   2.5486
 603  H5   H  HCR6  0   0.298    7.4755   1.3603  -2.3956

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
 603  C2   C3   aromatic  1.389  0.020  1.389
 603  C2   C4   aromatic  1.389  0.020  1.389
 603  C3   C8   aromatic  1.387  0.020  1.387
 603  C4   C9   aromatic  1.387  0.020  1.387
 603  C8   C16  aromatic  1.396  0.020  1.396
 603  C9   C16  aromatic  1.396  0.020  1.396
 603  C16  C17  single    1.477  0.020  1.477
 603  C17  C10  aromatic  1.396  0.020  1.396
 603  C17  C14  aromatic  1.393  0.020  1.393
 603  C10  C5   aromatic  1.385  0.020  1.385
 603  O34  C22  single    1.407  0.020  1.407
 603  C14  C18  aromatic  1.391  0.020  1.391
 603  O35  C23  single    1.404  0.020  1.404
 603  C5   C11  aromatic  1.387  0.020  1.387
 603  C18  C11  aromatic  1.392  0.020  1.392
 603  C18  C20  single    1.495  0.020  1.495
 603  C22  C23  single    1.524  0.020  1.524
 603  C22  C21  single    1.531  0.020  1.531
 603  C23  C24  single    1.525  0.020  1.525
 603  N27  C1   triple    1.151  0.020  1.151
 603  N28  C20  single    1.349  0.020  1.349
 603  N28  C21  single    1.441  0.020  1.441
 603  C7   C13  aromatic  1.382  0.020  1.382
 603  C7   C15  aromatic  1.394  0.020  1.394
 603  C20  O30  double    1.221  0.020  1.221
 603  C21  C25  single    1.529  0.020  1.529
 603  C1   C15  single    1.429  0.020  1.429
 603  C13  C19  aromatic  1.389  0.020  1.389
 603  C15  C6   aromatic  1.393  0.020  1.393
 603  C26  C24  single    1.518  0.020  1.518
 603  C26  N29  single    1.457  0.020  1.457
 603  C24  O33  single    1.417  0.020  1.417
 603  C25  O33  single    1.403  0.020  1.403
 603  C25  O36  single    1.389  0.020  1.389
 603  C19  S37  single    1.780  0.020  1.780
 603  C19  C12  aromatic  1.388  0.020  1.388
 603  O31  S37  double    1.452  0.020  1.452
 603  C6   C12  aromatic  1.385  0.020  1.385
 603  N29  S37  single    1.638  0.020  1.638
 603  S37  O32  double    1.451  0.020  1.451
 603  C2   H1   single    0.930  0.020  1.080
 603  C3   H2   single    0.930  0.020  1.080
 603  C4   H3   single    0.930  0.020  1.080
 603  C5   H4   single    0.930  0.020  1.080
 603  C6   H5   single    0.930  0.020  1.080
 603  C7   H6   single    0.930  0.020  1.080
 603  C8   H7   single    0.930  0.020  1.080
 603  C9   H8   single    0.930  0.020  1.080
 603  C10  H9   single    0.930  0.020  1.080
 603  C11  H10  single    0.930  0.020  1.080
 603  C12  H11  single    0.930  0.020  1.080
 603  C13  H12  single    0.930  0.020  1.080
 603  C14  H13  single    0.930  0.020  1.080
 603  C21  H14  single    0.970  0.020  1.090
 603  C22  H15  single    0.970  0.020  1.090
 603  C23  H16  single    0.970  0.020  1.090
 603  C24  H17  single    0.970  0.020  1.090
 603  C25  H18  single    0.970  0.020  1.090
 603  C26  H19  single    0.970  0.020  1.090
 603  C26  H20  single    0.970  0.020  1.090
 603  N28  H21  single    0.860  0.020  1.020
 603  N29  H22  single    0.890  0.020  1.040
 603  O34  H23  single    0.850  0.020  0.980
 603  O35  H24  single    0.850  0.020  0.980
 603  O36  H25  single    0.850  0.020  0.980

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
 603  N27  C1   C15  180.00  3.000
 603  H1   C2   C4   120.28  3.000
 603  H1   C2   C3   120.21  3.000
 603  C4   C2   C3   119.52  3.000
 603  H2   C3   C8   119.64  3.000
 603  H2   C3   C2   120.11  3.000
 603  C8   C3   C2   120.25  3.000
 603  H3   C4   C9   119.62  3.000
 603  H3   C4   C2   120.17  3.000
 603  C9   C4   C2   120.21  3.000
 603  H4   C5   C11  119.82  3.000
 603  H4   C5   C10  119.84  3.000
 603  C11  C5   C10  120.33  3.000
 603  H5   C6   C15  120.45  3.000
 603  H5   C6   C12  120.02  3.000
 603  C15  C6   C12  119.52  3.000
 603  H6   C7   C15  120.44  3.000
 603  H6   C7   C13  120.04  3.000
 603  C15  C7   C13  119.52  3.000
 603  H7   C8   C16  119.97  3.000
 603  H7   C8   C3   119.27  3.000
 603  C16  C8   C3   120.75  3.000
 603  H8   C9   C16  119.87  3.000
 603  H8   C9   C4   119.32  3.000
 603  C16  C9   C4   120.79  3.000
 603  H9   C10  C17  119.94  3.000
 603  H9   C10  C5   119.33  3.000
 603  C17  C10  C5   120.72  3.000
 603  H10  C11  C18  121.15  3.000
 603  H10  C11  C5   119.08  3.000
 603  C18  C11  C5   119.75  3.000
 603  H11  C12  C19  121.33  3.000
 603  H11  C12  C6   119.46  3.000
 603  C19  C12  C6   119.21  3.000
 603  H12  C13  C19  121.39  3.000
 603  H12  C13  C7   119.38  3.000
 603  C19  C13  C7   119.23  3.000
 603  H13  C14  C18  119.13  3.000
 603  H13  C14  C17  119.71  3.000
 603  C18  C14  C17  121.15  3.000
 603  C7   C15  C6   120.92  3.000
 603  C6   C15  C1   119.57  3.000
 603  C7   C15  C1   119.51  3.000
 603  C17  C16  C9   120.75  3.000
 603  C17  C16  C8   120.77  3.000
 603  C9   C16  C8   118.48  3.000
 603  C16  C17  C14  120.76  3.000
 603  C14  C17  C10  118.43  3.000
 603  C16  C17  C10  120.81  3.000
 603  C20  C18  C14  118.03  3.000
 603  C20  C18  C11  122.35  3.000
 603  C14  C18  C11  119.59  3.000
 603  S37  C19  C13  118.92  3.000
 603  S37  C19  C12  119.46  3.000
 603  C13  C19  C12  121.60  3.000
 603  O30  C20  N28  123.56  3.000
 603  O30  C20  C18  121.18  3.000
 603  N28  C20  C18  115.26  3.000
 603  H14  C21  N28  107.62  3.000
 603  H14  C21  C25  107.59  3.000
 603  N28  C21  C25  111.02  3.000
 603  H14  C21  C22  108.36  3.000
 603  C25  C21  C22  111.10  3.000
 603  N28  C21  C22  110.99  3.000
 603  H15  C22  O34  110.55  3.000
 603  H15  C22  C23  108.37  3.000
 603  O34  C22  C23  107.40  3.000
 603  H15  C22  C21  109.57  3.000
 603  C23  C22  C21  109.73  3.000
 603  O34  C22  C21  111.15  3.000
 603  H16  C23  O35  111.19  3.000
 603  H16  C23  C24  108.27  3.000
 603  O35  C23  C24  107.78  3.000
 603  H16  C23  C22  107.93  3.000
 603  C24  C23  C22  109.69  3.000
 603  O35  C23  C22  111.92  3.000
 603  H17  C24  O33  110.74  3.000
 603  H17  C24  C26  108.34  3.000
 603  O33  C24  C26  106.56  3.000
 603  H17  C24  C23  109.35  3.000
 603  O33  C24  C23  110.06  3.000
 603  C26  C24  C23  111.77  3.000
 603  H18  C25  O36  111.59  3.000
 603  H18  C25  O33  104.93  3.000
 603  O36  C25  O33  112.78  3.000
 603  H18  C25  C21  109.75  3.000
 603  O36  C25  C21  108.15  3.000
 603  O33  C25  C21  109.60  3.000
 603  H20  C26  H19  108.11  3.000
 603  H20  C26  N29  112.18  3.000
 603  H19  C26  N29  108.89  3.000
 603  H20  C26  C24  109.81  3.000
 603  H19  C26  C24  108.80  3.000
 603  N29  C26  C24  108.98  3.000
 603  H21  N28  C21  116.66  3.000
 603  H21  N28  C20  118.58  3.000
 603  C21  N28  C20  124.06  3.000
 603  H22  N29  S37  112.26  3.000
 603  H22  N29  C26  114.31  3.000
 603  S37  N29  C26  119.72  3.000
 603  C25  O33  C24  115.68  3.000
 603  H23  O34  C22  108.83  3.000
 603  H24  O35  C23  108.23  3.000
 603  H25  O36  C25  109.58  3.000
 603  O32  S37  O31  120.55  3.000
 603  O32  S37  N29  106.43  3.000
 603  O31  S37  N29  107.57  3.000
 603  O32  S37  C19  107.89  3.000
 603  N29  S37  C19  106.23  3.000
 603  O31  S37  C19  107.36  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
 603  CONST_01  C16  C8   C3   C2     0.00   0.0  0
 603  CONST_02  C16  C9   C4   C2     0.00   0.0  0
 603  CONST_03  C9   C4   C2   C3     0.00   0.0  0
 603  CONST_04  C9   C16  C8   C3     0.00   0.0  0
 603  CONST_05  C17  C16  C8   C3   180.00   0.0  0
 603  CONST_06  C8   C3   C2   C4     0.00   0.0  0
 603  CONST_07  C8   C16  C9   C4     0.00   0.0  0
 603  CONST_08  C17  C16  C9   C4   180.00   0.0  0
 603  CONST_09  C16  C17  C10  C5   180.00   0.0  0
 603  CONST_10  C14  C17  C10  C5     0.00   0.0  0
 603  CONST_11  C14  C18  C11  C5     0.00   0.0  0
 603  CONST_12  C13  C7   C15  C6     0.00   0.0  0
 603  CONST_13  C13  C19  C12  C6     0.00   0.0  0
 603  CONST_14  C12  C19  C13  C7     0.00   0.0  0
 603  CONST_15  C12  C6   C15  C7     0.00   0.0  0
 603  CONST_20  C18  C14  C17  C10    0.00   0.0  0
 603  CONST_21  C18  C11  C5   C10    0.00   0.0  0
 603  CONST_22  C17  C10  C5   C11    0.00   0.0  0
 603  CONST_23  C17  C14  C18  C11    0.00   0.0  0
 603  CONST_24  C19  C13  C7   C15    0.00   0.0  0
 603  CONST_25  C19  C12  C6   C15    0.00   0.0  0
 603  CONST_26  C18  C14  C17  C16  180.00   0.0  0
 603  CONST_27  C13  C7   C15  C1   180.00   0.0  0
 603  CONST_28  C12  C6   C15  C1   180.00   0.0  0
 603  CONST_29  C20  C18  C11  C5   180.00   0.0  0
 603  CONST_30  S37  C19  C12  C6   180.00   0.0  0
 603  CONST_31  S37  C19  C13  C7   180.00   0.0  0
 603  CONST_32  C20  C18  C14  C17  180.00   0.0  0
 603  CONST_33  H7   C8   C3   C2   180.00   0.0  0
 603  CONST_34  H8   C9   C4   C2   180.00   0.0  0
 603  CONST_35  H3   C4   C2   C3   180.00   0.0  0
 603  CONST_36  H2   C3   C2   C4   180.00   0.0  0
 603  CONST_37  H6   C7   C15  C6   180.00   0.0  0
 603  CONST_38  H5   C6   C15  C7   180.00   0.0  0
 603  CONST_39  H1   C2   C3   C8   180.00   0.0  0
 603  CONST_40  H13  C14  C17  C10  180.00   0.0  0
 603  CONST_41  H10  C11  C5   C10  180.00   0.0  0
 603  CONST_42  H9   C10  C5   C11  180.00   0.0  0
 603  CONST_43  H12  C13  C19  C12  180.00   0.0  0
 603  CONST_44  H11  C12  C19  C13  180.00   0.0  0
 603  CONST_45  H4   C5   C10  C17  180.00   0.0  0
 603  CONST_46  C21  N28  C20  C18  180.00   0.0  0
 603  CONST_47  O30  C20  N28  C21    0.00   0.0  0
 603  CONST_48  H21  N28  C20  C18    0.00   0.0  0
 603  Var_01    N28  C20  C18  C11  -30.49  30.0  2
 603  Var_02    O31  S37  C19  C12   19.23  30.0  2
 603  Var_03    C26  N29  S37  C19   63.81  30.0  1
 603  Var_04    S37  N29  C26  C24  166.57  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
 603  chir_01  C21  C22  N28  C25  negativ
 603  chir_02  C22  O34  C21  C23  positiv
 603  chir_03  C23  O35  C24  C22  positiv
 603  chir_04  C24  O33  C23  C26  negativ
 603  chir_05  C25  O33  O36  C21  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
 603  plan-1  C2   0.020
 603  plan-1  C3   0.020
 603  plan-1  C4   0.020
 603  plan-1  C8   0.020
 603  plan-1  C9   0.020
 603  plan-1  C16  0.020
 603  plan-1  C17  0.020
 603  plan-1  H1   0.020
 603  plan-1  H2   0.020
 603  plan-1  H3   0.020
 603  plan-1  H7   0.020
 603  plan-1  H8   0.020
 603  plan-2  C1   0.020
 603  plan-2  C6   0.020
 603  plan-2  C7   0.020
 603  plan-2  C12  0.020
 603  plan-2  C13  0.020
 603  plan-2  C15  0.020
 603  plan-2  C19  0.020
 603  plan-2  N27  0.020
 603  plan-2  S37  0.020
 603  plan-2  H6   0.020
 603  plan-2  H11  0.020
 603  plan-2  H12  0.020
 603  plan-2  H5   0.020
 603  plan-3  C5   0.020
 603  plan-3  C10  0.020
 603  plan-3  C11  0.020
 603  plan-3  C14  0.020
 603  plan-3  C16  0.020
 603  plan-3  C17  0.020
 603  plan-3  C18  0.020
 603  plan-3  C20  0.020
 603  plan-3  H4   0.020
 603  plan-3  H9   0.020
 603  plan-3  H10  0.020
 603  plan-3  H13  0.020
 603  plan-4  C18  0.020
 603  plan-4  C20  0.020
 603  plan-4  C21  0.020
 603  plan-4  N28  0.020
 603  plan-4  O30  0.020
 603  plan-4  H21  0.020

