# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:31:03 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1sc(c2ccnc(CC[S](C)(=O)=O)n2)c(n1)c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F
#
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
 5YX  5YX  "N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide"
  ligand  65  40  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5YX
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
 5YX  C2   C  CT    0  -0.186  -19.3690  -10.2808  -26.0045
 5YX  N3   N  N     0  -0.455  -14.8572  -12.5241  -23.1566
 5YX  C7   C  CR5   0  -0.352  -16.7182  -11.0485  -23.2240
 5YX  C8   C  CR6   0   0.293  -15.6681  -11.7158  -22.4677
 5YX  C10  C  CR16  0  -0.027  -14.5052  -12.2841  -20.4975
 5YX  C9   C  CR16  0  -0.370  -15.5228  -11.5631  -21.0938
 5YX  C4   C  CH3   0  -0.667  -19.3804  -11.5414  -26.8665
 5YX  C23  C  CR16  0  -0.381  -11.2863  -10.3898  -22.0209
 5YX  C24  C  CR16  0  -0.387  -11.5153   -9.2700  -22.8059
 5YX  C26  C  CR6   0   0.571  -16.0076   -8.1631  -21.8785
 5YX  C25  C  CR6   0   0.610  -12.0999   -8.1576  -22.2383
 5YX  C14  C  CH3   0  -0.799  -10.7341  -14.1483  -25.8096
 5YX  C17  C  CR16  0  -0.265  -17.7097   -7.9526  -19.7325
 5YX  C22  C  CR6   0   0.549  -11.6510  -10.3635  -20.6883
 5YX  C21  C  CR16  0  -0.384  -12.2658   -9.2682  -20.1167
 5YX  C19  C  CR6   0   0.127  -15.7214   -7.2375  -20.8847
 5YX  C18  C  CR16  0  -0.253  -16.5847   -7.1451  -19.8002
 5YX  C5   C  CR5   0   0.115  -18.4229  -10.4223  -24.8397
 5YX  C6   C  CR5   0   0.384  -17.3993   -9.8900  -22.9635
 5YX  N1   N  N     0  -0.382  -18.3513   -9.5585  -23.8729
 5YX  C1   C  CH3   0  -0.624  -18.9033   -9.0857  -26.8479
 5YX  C11  C  CR6   0   0.394  -13.9066  -13.1581  -22.4914
 5YX  C13  C  CH2   0  -0.627  -13.3201  -14.3203  -24.6737
 5YX  C15  C  CR6   0  -0.250  -17.1331   -8.9675  -21.8439
 5YX  C16  C  CR16  0  -0.243  -17.9909   -8.8460  -20.7555
 5YX  C20  C  CR6   0  -0.382  -12.4887   -8.1483  -20.9078
 5YX  C3   C  CH3   0  -0.628  -20.7770  -10.0139  -25.4623
 5YX  F2   F  F     0  -0.293  -12.3058   -7.0710  -22.9848
 5YX  N2   N  N     0  -0.408  -13.6981  -13.0802  -21.1805
 5YX  N4   N  NC1   0  -0.815  -14.6071   -6.3776  -21.0003
 5YX  O1   O  OS    0  -0.674  -12.5985  -15.7160  -26.8059
 5YX  O2   O  OS    0  -0.678  -11.5803  -16.3258  -24.5918
 5YX  S1   S  S2    0   0.288  -17.2948  -11.7186  -24.7005
 5YX  S2   S  S     0   1.202  -12.0634  -15.2952  -25.5119
 5YX  S3   S  S     0   1.369  -13.2113   -6.6942  -20.1797
 5YX  H1   H  HCR6  0   0.284  -14.3475  -12.2246  -19.4264
 5YX  H2   H  HCR6  0   0.289  -16.1793  -10.9456  -20.5011
 5YX  H3   H  HCH3  0   0.241  -19.7027  -12.4172  -26.3005
 5YX  H4   H  HCH3  0   0.252  -20.0771  -11.4093  -27.6946
 5YX  H5   H  HCH3  0   0.238  -18.4001  -11.7498  -27.3009
 5YX  H6   H  HCR6  0   0.309  -10.8207  -11.2698  -22.4451
 5YX  H7   H  HCR6  0   0.307  -11.2345   -9.2621  -23.8506
 5YX  H8   H  HCH3  0   0.292  -10.3465  -13.7660  -24.8681
 5YX  H9   H  HCH3  0   0.310   -9.9527  -14.7009  -26.3301
 5YX  H10  H  HCH3  0   0.293  -11.0909  -13.3319  -26.4334
 5YX  H11  H  HCR6  0   0.273  -18.3788   -7.8717  -18.8871
 5YX  H12  H  HCR6  0   0.316  -12.5520   -9.2840  -19.0737
 5YX  H13  H  HCR6  0   0.284  -16.3784   -6.4215  -19.0239
 5YX  H14  H  HCH2  0   0.286  -12.8082  -14.9517  -22.6807
 5YX  H15  H  HCH2  0   0.290  -11.9647  -13.5139  -23.1930
 5YX  H16  H  HCH3  0   0.236  -18.8977   -8.1672  -26.2609
 5YX  H17  H  HCH3  0   0.234  -17.8984   -9.2462  -27.2414
 5YX  H18  H  HCH3  0   0.237  -19.5796   -8.9467  -27.6925
 5YX  H19  H  HCH2  0   0.305  -13.4713  -13.4190  -25.2693
 5YX  H20  H  HCH2  0   0.318  -14.2318  -14.9199  -24.7317
 5YX  H21  H  HCR6  0   0.277  -18.8765   -9.4662  -20.7108
 5YX  H22  H  HCH3  0   0.234  -21.1337  -10.8486  -24.8572
 5YX  H23  H  HCH3  0   0.237  -20.8031   -9.1125  -24.8512
 5YX  H24  H  HCH3  0   0.236  -21.4716   -9.8791  -26.2927
 5YX  H25  H  HNC1  0   0.432  -14.4670   -5.9203  -21.8953
 5YX  F3   F  F     0  -0.286  -15.1771   -8.2626  -22.9202
 5YX  C12  C  CH2   0  -0.536  -12.9326  -14.0230  -23.2380
 5YX  F1   F  F     0  -0.305  -11.4010  -11.4317  -19.9250
 5YX  O3   O  OS    0  -0.623  -13.5872   -7.0598  -18.8302
 5YX  O4   O  OS    0  -0.630  -12.3406   -5.5666  -20.4328

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
 5YX  O1   S2   double    1.462  0.020  1.462
 5YX  C1   C2   single    1.535  0.020  1.535
 5YX  C4   C2   single    1.527  0.020  1.527
 5YX  C14  S2   single    1.781  0.020  1.781
 5YX  S2   O2   double    1.464  0.020  1.464
 5YX  S2   C13  single    1.798  0.020  1.798
 5YX  C2   C3   single    1.532  0.020  1.532
 5YX  C2   C5   single    1.507  0.020  1.507
 5YX  C13  C12  single    1.517  0.020  1.517
 5YX  C5   S1   aromatic  1.724  0.020  1.724
 5YX  C5   N1   aromatic  1.299  0.020  1.299
 5YX  S1   C7   aromatic  1.721  0.020  1.721
 5YX  N1   C6   aromatic  1.358  0.020  1.358
 5YX  C12  C11  single    1.501  0.020  1.501
 5YX  N3   C11  aromatic  1.322  0.020  1.322
 5YX  N3   C8   aromatic  1.336  0.020  1.336
 5YX  C7   C6   aromatic  1.369  0.020  1.369
 5YX  C7   C8   single    1.456  0.020  1.456
 5YX  C6   C15  single    1.475  0.020  1.475
 5YX  F3   C26  single    1.336  0.020  1.336
 5YX  C11  N2   aromatic  1.330  0.020  1.330
 5YX  F2   C25  single    1.334  0.020  1.334
 5YX  C8   C9   aromatic  1.390  0.020  1.390
 5YX  C15  C26  aromatic  1.384  0.020  1.384
 5YX  C15  C16  aromatic  1.391  0.020  1.391
 5YX  C26  C19  aromatic  1.388  0.020  1.388
 5YX  C24  C25  aromatic  1.379  0.020  1.379
 5YX  C24  C23  aromatic  1.387  0.020  1.387
 5YX  C25  C20  aromatic  1.386  0.020  1.386
 5YX  N2   C10  aromatic  1.323  0.020  1.323
 5YX  C16  C17  aromatic  1.387  0.020  1.387
 5YX  N4   C19  single    1.412  0.020  1.412
 5YX  N4   S3   single    1.650  0.020  1.650
 5YX  C19  C18  aromatic  1.389  0.020  1.389
 5YX  C9   C10  aromatic  1.382  0.020  1.382
 5YX  C23  C22  aromatic  1.382  0.020  1.382
 5YX  C17  C18  aromatic  1.386  0.020  1.386
 5YX  C20  S3   single    1.779  0.020  1.779
 5YX  C20  C21  aromatic  1.389  0.020  1.389
 5YX  O4   S3   double    1.447  0.020  1.447
 5YX  S3   O3   double    1.448  0.020  1.448
 5YX  C22  C21  aromatic  1.380  0.020  1.380
 5YX  C22  F1   single    1.337  0.020  1.337
 5YX  C10  H1   single    0.930  0.020  1.080
 5YX  C9   H2   single    0.930  0.020  1.080
 5YX  C4   H3   single    0.970  0.020  1.090
 5YX  C4   H4   single    0.970  0.020  1.090
 5YX  C4   H5   single    0.970  0.020  1.090
 5YX  C23  H6   single    0.930  0.020  1.080
 5YX  C24  H7   single    0.930  0.020  1.080
 5YX  C14  H8   single    0.970  0.020  1.090
 5YX  C14  H9   single    0.970  0.020  1.090
 5YX  C14  H10  single    0.970  0.020  1.090
 5YX  C17  H11  single    0.930  0.020  1.080
 5YX  C21  H12  single    0.930  0.020  1.080
 5YX  C18  H13  single    0.930  0.020  1.080
 5YX  C12  H14  single    0.970  0.020  1.090
 5YX  C12  H15  single    0.970  0.020  1.090
 5YX  C1   H16  single    0.970  0.020  1.090
 5YX  C1   H17  single    0.970  0.020  1.090
 5YX  C1   H18  single    0.970  0.020  1.090
 5YX  C13  H19  single    0.970  0.020  1.090
 5YX  C13  H20  single    0.970  0.020  1.090
 5YX  C16  H21  single    0.930  0.020  1.080
 5YX  C3   H22  single    0.970  0.020  1.090
 5YX  C3   H23  single    0.970  0.020  1.090
 5YX  C3   H24  single    0.970  0.020  1.090
 5YX  N4   H25  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
 5YX  C3   C2   C1   109.73  3.000
 5YX  C3   C2   C5   108.64  3.000
 5YX  C1   C2   C5   107.89  3.000
 5YX  C5   C2   C4   111.31  3.000
 5YX  C3   C2   C4   109.67  3.000
 5YX  C1   C2   C4   109.56  3.000
 5YX  C11  N3   C8   117.84  3.000
 5YX  S1   C7   C6   109.03  3.000
 5YX  C6   C7   C8   130.38  3.000
 5YX  S1   C7   C8   120.59  3.000
 5YX  C9   C8   C7   122.58  3.000
 5YX  C9   C8   N3   120.84  3.000
 5YX  C7   C8   N3   116.56  3.000
 5YX  H1   C10  N2   117.01  3.000
 5YX  H1   C10  C9   120.30  3.000
 5YX  N2   C10  C9   122.68  3.000
 5YX  H2   C9   C10  120.63  3.000
 5YX  H2   C9   C8   122.85  3.000
 5YX  C10  C9   C8   116.49  3.000
 5YX  H5   C4   H4   107.13  3.000
 5YX  H5   C4   H3   108.55  3.000
 5YX  H4   C4   H3   107.60  3.000
 5YX  H5   C4   C2   112.04  3.000
 5YX  H4   C4   C2   109.48  3.000
 5YX  H3   C4   C2   111.83  3.000
 5YX  H6   C23  C22  120.47  3.000
 5YX  H6   C23  C24  120.39  3.000
 5YX  C22  C23  C24  119.14  3.000
 5YX  H7   C24  C25  120.11  3.000
 5YX  H7   C24  C23  120.65  3.000
 5YX  C25  C24  C23  119.24  3.000
 5YX  F3   C26  C15  118.81  3.000
 5YX  C15  C26  C19  122.51  3.000
 5YX  F3   C26  C19  118.67  3.000
 5YX  F2   C25  C20  119.23  3.000
 5YX  C20  C25  C24  121.29  3.000
 5YX  F2   C25  C24  119.48  3.000
 5YX  H10  C14  H9   110.00  3.000
 5YX  H10  C14  H8   110.46  3.000
 5YX  H9   C14  H8   109.66  3.000
 5YX  H10  C14  S2   109.54  3.000
 5YX  H9   C14  S2   106.77  3.000
 5YX  H8   C14  S2   110.35  3.000
 5YX  H11  C17  C16  119.96  3.000
 5YX  H11  C17  C18  119.79  3.000
 5YX  C16  C17  C18  120.24  3.000
 5YX  F1   C22  C21  118.76  3.000
 5YX  F1   C22  C23  119.09  3.000
 5YX  C21  C22  C23  122.15  3.000
 5YX  H12  C21  C20  121.23  3.000
 5YX  H12  C21  C22  120.37  3.000
 5YX  C20  C21  C22  118.39  3.000
 5YX  N4   C19  C18  120.91  3.000
 5YX  C18  C19  C26  118.37  3.000
 5YX  N4   C19  C26  120.67  3.000
 5YX  H13  C18  C19  119.11  3.000
 5YX  H13  C18  C17  120.63  3.000
 5YX  C19  C18  C17  120.24  3.000
 5YX  S1   C5   N1   113.83  3.000
 5YX  N1   C5   C2   123.20  3.000
 5YX  S1   C5   C2   122.94  3.000
 5YX  C15  C6   N1   118.83  3.000
 5YX  C15  C6   C7   125.73  3.000
 5YX  N1   C6   C7   115.35  3.000
 5YX  C6   N1   C5   112.02  3.000
 5YX  H18  C1   H17  108.09  3.000
 5YX  H18  C1   H16  108.23  3.000
 5YX  H17  C1   H16  108.27  3.000
 5YX  H18  C1   C2   109.66  3.000
 5YX  H17  C1   C2   111.28  3.000
 5YX  H16  C1   C2   111.20  3.000
 5YX  N2   C11  C12  114.98  3.000
 5YX  N2   C11  N3   125.49  3.000
 5YX  C12  C11  N3   119.50  3.000
 5YX  H20  C13  H19  107.99  3.000
 5YX  H20  C13  S2   105.12  3.000
 5YX  H19  C13  S2   106.88  3.000
 5YX  H20  C13  C12  111.78  3.000
 5YX  H19  C13  C12  112.98  3.000
 5YX  S2   C13  C12  111.66  3.000
 5YX  C16  C15  C6   122.50  3.000
 5YX  C16  C15  C26  118.05  3.000
 5YX  C6   C15  C26  119.43  3.000
 5YX  H21  C16  C15  119.14  3.000
 5YX  H21  C16  C17  120.31  3.000
 5YX  C15  C16  C17  120.55  3.000
 5YX  S3   C20  C21  119.40  3.000
 5YX  C21  C20  C25  119.75  3.000
 5YX  S3   C20  C25  120.80  3.000
 5YX  H24  C3   H23  108.02  3.000
 5YX  H24  C3   H22  107.97  3.000
 5YX  H23  C3   H22  108.31  3.000
 5YX  H24  C3   C2   109.71  3.000
 5YX  H23  C3   C2   111.39  3.000
 5YX  H22  C3   C2   111.32  3.000
 5YX  C11  N2   C10  116.64  3.000
 5YX  H25  N4   S3   114.10  3.000
 5YX  H25  N4   C19  117.10  3.000
 5YX  S3   N4   C19  120.66  3.000
 5YX  C5   S1   C7    89.76  3.000
 5YX  O2   S2   O1   118.33  3.000
 5YX  O2   S2   C13  108.63  3.000
 5YX  O1   S2   C13  108.23  3.000
 5YX  C13  S2   C14  104.51  3.000
 5YX  O2   S2   C14  108.19  3.000
 5YX  O1   S2   C14  108.10  3.000
 5YX  O4   S3   O3   121.07  3.000
 5YX  O3   S3   N4   107.00  3.000
 5YX  O4   S3   N4   105.81  3.000
 5YX  O3   S3   C20  106.29  3.000
 5YX  O4   S3   C20  108.71  3.000
 5YX  N4   S3   C20  107.27  3.000
 5YX  H15  C12  H14  105.92  3.000
 5YX  H15  C12  C13  110.86  3.000
 5YX  H14  C12  C13  110.25  3.000
 5YX  H15  C12  C11  106.57  3.000
 5YX  H14  C12  C11  108.10  3.000
 5YX  C13  C12  C11  114.71  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
 5YX  CONST_01  C10  N2   C11  N3      0.00   0.0  0
 5YX  CONST_04  C10  C9   C8   N3      0.00   0.0  0
 5YX  CONST_05  N1   C5   S1   C7      0.00   0.0  0
 5YX  CONST_06  C5   N1   C6   C7      0.00   0.0  0
 5YX  CONST_09  C11  N3   C8   C7    180.00   0.0  0
 5YX  CONST_10  C10  C9   C8   C7    180.00   0.0  0
 5YX  CONST_11  N2   C11  N3   C8      0.00   0.0  0
 5YX  CONST_12  C5   S1   C7   C8    180.00   0.0  0
 5YX  CONST_13  N1   C6   C7   C8    180.00   0.0  0
 5YX  CONST_14  C15  C6   C7   C8      0.00   0.0  0
 5YX  CONST_15  N2   C10  C9   C8      0.00   0.0  0
 5YX  CONST_16  C11  N3   C8   C9      0.00   0.0  0
 5YX  CONST_19  C11  N2   C10  C9      0.00   0.0  0
 5YX  CONST_20  C20  C25  C24  C23     0.00   0.0  0
 5YX  CONST_21  C20  C21  C22  C23     0.00   0.0  0
 5YX  CONST_22  C21  C20  C25  C24     0.00   0.0  0
 5YX  CONST_23  C21  C22  C23  C24     0.00   0.0  0
 5YX  CONST_25  C17  C16  C15  C26     0.00   0.0  0
 5YX  CONST_26  C17  C18  C19  C26     0.00   0.0  0
 5YX  CONST_27  C22  C23  C24  C25     0.00   0.0  0
 5YX  CONST_28  C22  C21  C20  C25     0.00   0.0  0
 5YX  CONST_29  C6   C15  C16  C17   180.00   0.0  0
 5YX  CONST_30  C6   C15  C26  C19   180.00   0.0  0
 5YX  CONST_31  C16  C15  C26  C19     0.00   0.0  0
 5YX  CONST_32  C16  C17  C18  C19     0.00   0.0  0
 5YX  CONST_33  C15  C26  C19  C18     0.00   0.0  0
 5YX  CONST_34  C15  C16  C17  C18     0.00   0.0  0
 5YX  CONST_35  C6   C7   S1   C5      0.00   0.0  0
 5YX  CONST_36  C15  C6   N1   C5    180.00   0.0  0
 5YX  CONST_37  S1   C5   N1   C6      0.00   0.0  0
 5YX  CONST_38  S1   C7   C6   N1      0.00   0.0  0
 5YX  CONST_40  S1   C7   C6   C15   180.00   0.0  0
 5YX  CONST_41  C7   S1   C5   C2    180.00   0.0  0
 5YX  CONST_42  C6   N1   C5   C2    180.00   0.0  0
 5YX  CONST_43  C12  C11  N3   C8    180.00   0.0  0
 5YX  CONST_44  C12  C11  N2   C10   180.00   0.0  0
 5YX  CONST_45  F2   C25  C24  C23   180.00   0.0  0
 5YX  CONST_46  S3   C20  C25  C24   180.00   0.0  0
 5YX  CONST_47  F1   C22  C23  C24   180.00   0.0  0
 5YX  CONST_48  N4   C19  C18  C17   180.00   0.0  0
 5YX  CONST_49  S3   C20  C21  C22   180.00   0.0  0
 5YX  CONST_50  F2   C25  C20  C21   180.00   0.0  0
 5YX  CONST_51  F3   C26  C19  C18   180.00   0.0  0
 5YX  CONST_52  F3   C26  C15  C6      0.00   0.0  0
 5YX  CONST_53  N4   C19  C26  C15   180.00   0.0  0
 5YX  CONST_54  F3   C26  C15  C16   180.00   0.0  0
 5YX  CONST_55  F1   C22  C21  C20   180.00   0.0  0
 5YX  CONST_56  H2   C9   C8   N3    180.00   0.0  0
 5YX  CONST_57  H2   C9   C8   C7      0.00   0.0  0
 5YX  CONST_58  H1   C10  C9   C8    180.00   0.0  0
 5YX  CONST_59  H12  C21  C22  C23   180.00   0.0  0
 5YX  CONST_60  H21  C16  C15  C26   180.00   0.0  0
 5YX  CONST_61  H13  C18  C19  C26   180.00   0.0  0
 5YX  CONST_62  H6   C23  C24  C25   180.00   0.0  0
 5YX  CONST_63  H12  C21  C20  C25   180.00   0.0  0
 5YX  CONST_64  H7   C24  C23  C22   180.00   0.0  0
 5YX  CONST_65  H6   C23  C22  C21   180.00   0.0  0
 5YX  CONST_66  H11  C17  C18  C19   180.00   0.0  0
 5YX  CONST_67  H21  C16  C17  C18   180.00   0.0  0
 5YX  CONST_68  H21  C16  C15  C6      0.00   0.0  0
 5YX  CONST_69  H1   C10  N2   C11   180.00   0.0  0
 5YX  CONST_70  H11  C17  C16  C15   180.00   0.0  0
 5YX  CONST_71  H13  C18  C17  C16   180.00   0.0  0
 5YX  CONST_72  H7   C24  C25  C20   180.00   0.0  0
 5YX  CONST_73  H2   C9   C10  N2    180.00   0.0  0
 5YX  Var_01    C13  C12  C11  N3    -12.52  30.0  1
 5YX  Var_02    S1   C5   C2   C4     10.92  30.0  2
 5YX  Var_03    N1   C5   C2   C4   -171.41  30.0  2
 5YX  Var_04    N4   S3   C20  C25    61.53  30.0  2
 5YX  Var_05    O4   S3   C20  C25   -52.46  30.0  2
 5YX  Var_06    O3   S3   C20  C25   175.73  30.0  2
 5YX  Var_07    N4   S3   C20  C21  -120.96  30.0  2
 5YX  Var_08    O4   S3   C20  C21   125.05  30.0  2
 5YX  Var_09    O3   S3   C20  C21    -6.76  30.0  2
 5YX  Var_10    C20  S3   N4   C19    68.95  30.0  3
 5YX  Var_11    C1   C2   C5   N1     68.35  30.0  3
 5YX  Var_12    C3   C2   C5   N1    -50.55  30.0  3
 5YX  Var_13    S1   C5   C2   C1   -109.32  30.0  2
 5YX  Var_14    N2   C11  C12  C13   169.02  30.0  2
 5YX  Var_15    S1   C5   C2   C3    131.78  30.0  2
 5YX  Var_16    H14  C12  C11  N3   -135.97  30.0  1
 5YX  Var_17    H15  C12  C11  N3    110.56  30.0  1
 5YX  Var_18    H14  C12  C11  N2     45.57  30.0  1
 5YX  Var_19    H15  C12  C11  N2    -67.90  30.0  1
 5YX  Var_20    O4   S3   N4   C19  -175.12  30.0  3
 5YX  Var_21    O3   S3   N4   C19   -44.77  30.0  3
 5YX  Var_22    S2   C13  C12  C11   177.35  30.0  2
 5YX  Var_23    H16  C1   C2   C5    -59.42  30.0  3
 5YX  Var_24    H17  C1   C2   C5     61.38  30.0  3
 5YX  Var_25    H18  C1   C2   C5   -179.08  30.0  3
 5YX  Var_26    H3   C4   C2   C5     60.50  30.0  3
 5YX  Var_27    H4   C4   C2   C5    179.66  30.0  3
 5YX  Var_28    H5   C4   C2   C5    -61.64  30.0  3
 5YX  Var_29    H22  C3   C2   C5    -62.22  30.0  3
 5YX  Var_30    H23  C3   C2   C5     58.78  30.0  3
 5YX  Var_31    H24  C3   C2   C5    178.33  30.0  3
 5YX  Var_32    H19  C13  C12  C11    56.83  30.0  2
 5YX  Var_33    H20  C13  C12  C11   -65.21  30.0  2
 5YX  Var_34    H25  N4   S3   C20   -78.76  30.0  2
 5YX  Var_35    C12  C13  S2   C14   -73.79  30.0  3
 5YX  Var_36    O1   S2   C13  C12   171.18  30.0  1
 5YX  Var_37    O2   S2   C13  C12    41.52  30.0  1
 5YX  Var_38    H16  C1   C2   C4    179.25  30.0  3
 5YX  Var_39    H17  C1   C2   C4    -59.95  30.0  3
 5YX  Var_40    H18  C1   C2   C4     59.59  30.0  3
 5YX  Var_41    H22  C3   C2   C4     59.64  30.0  3
 5YX  Var_42    H23  C3   C2   C4   -179.36  30.0  3
 5YX  Var_43    H24  C3   C2   C4    -59.81  30.0  3
 5YX  Var_44    H19  C13  S2   C14    50.22  30.0  3
 5YX  Var_45    H20  C13  S2   C14   164.83  30.0  3
 5YX  Var_46    H3   C4   C2   C1    179.75  30.0  3
 5YX  Var_47    H4   C4   C2   C1    -61.09  30.0  3
 5YX  Var_48    H5   C4   C2   C1     57.61  30.0  3
 5YX  Var_49    H22  C3   C2   C1   -179.96  30.0  3
 5YX  Var_50    H23  C3   C2   C1    -58.96  30.0  3
 5YX  Var_51    H24  C3   C2   C1     60.59  30.0  3
 5YX  Var_52    H8   C14  S2   C13    61.57  30.0  3
 5YX  Var_53    H9   C14  S2   C13  -179.32  30.0  3
 5YX  Var_54    H10  C14  S2   C13   -60.25  30.0  3
 5YX  Var_55    H16  C1   C2   C3     58.79  30.0  3
 5YX  Var_56    H17  C1   C2   C3    179.58  30.0  3
 5YX  Var_57    H18  C1   C2   C3    -60.88  30.0  3
 5YX  Var_58    H3   C4   C2   C3    -59.75  30.0  3
 5YX  Var_59    H4   C4   C2   C3     59.41  30.0  3
 5YX  Var_60    H5   C4   C2   C3    178.11  30.0  3
 5YX  Var_61    H8   C14  S2   O1    176.69  30.0  3
 5YX  Var_62    H9   C14  S2   O1    -64.20  30.0  3
 5YX  Var_63    H10  C14  S2   O1     54.87  30.0  3
 5YX  Var_64    H19  C13  S2   O1    -64.80  30.0  3
 5YX  Var_65    H20  C13  S2   O1     49.80  30.0  3
 5YX  Var_66    H8   C14  S2   O2    -54.05  30.0  3
 5YX  Var_67    H9   C14  S2   O2     65.06  30.0  3
 5YX  Var_68    H10  C14  S2   O2   -175.87  30.0  3
 5YX  Var_69    H19  C13  S2   O2    165.53  30.0  3
 5YX  Var_70    H20  C13  S2   O2    -79.86  30.0  3
 5YX  Var_71    H25  N4   S3   O3    167.52  30.0  2
 5YX  Var_72    H25  N4   S3   O4     37.17  30.0  2
 5YX  Var_73    H14  C12  C13  S2    -60.37  30.0  3
 5YX  Var_74    H15  C12  C13  S2     56.60  30.0  3

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
 5YX  plan-1  C2   0.020
 5YX  plan-1  C7   0.020
 5YX  plan-1  C8   0.020
 5YX  plan-1  C5   0.020
 5YX  plan-1  C6   0.020
 5YX  plan-1  N1   0.020
 5YX  plan-1  C15  0.020
 5YX  plan-1  S1   0.020
 5YX  plan-2  N3   0.020
 5YX  plan-2  C7   0.020
 5YX  plan-2  C8   0.020
 5YX  plan-2  C10  0.020
 5YX  plan-2  C9   0.020
 5YX  plan-2  C11  0.020
 5YX  plan-2  N2   0.020
 5YX  plan-2  H1   0.020
 5YX  plan-2  H2   0.020
 5YX  plan-2  C12  0.020
 5YX  plan-3  C23  0.020
 5YX  plan-3  C24  0.020
 5YX  plan-3  C25  0.020
 5YX  plan-3  C22  0.020
 5YX  plan-3  C21  0.020
 5YX  plan-3  C20  0.020
 5YX  plan-3  F2   0.020
 5YX  plan-3  S3   0.020
 5YX  plan-3  H6   0.020
 5YX  plan-3  H7   0.020
 5YX  plan-3  H12  0.020
 5YX  plan-3  F1   0.020
 5YX  plan-4  C26  0.020
 5YX  plan-4  C17  0.020
 5YX  plan-4  C19  0.020
 5YX  plan-4  C18  0.020
 5YX  plan-4  C6   0.020
 5YX  plan-4  C15  0.020
 5YX  plan-4  C16  0.020
 5YX  plan-4  N4   0.020
 5YX  plan-4  H11  0.020
 5YX  plan-4  H13  0.020
 5YX  plan-4  H21  0.020
 5YX  plan-4  F3   0.020
 5YX  plan-5  C19  0.020
 5YX  plan-5  N4   0.020
 5YX  plan-5  S3   0.020
 5YX  plan-5  H25  0.020

