# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:40:32 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ncnc2[nH]cc(c3cc(O)cc(N[S](C)(=O)=O)c3)c12)C4=Nn5ccc(C)c5C(=O)N4c6ccccc6
#
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
 EO5  EO5  ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide  ligand  67  41  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EO5
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
 EO5  C1   C  CH3   0  -0.795   6.1809  -0.6012  -1.8592
 EO5  C6   C  CR6   0   0.329   3.6942   0.0564   0.1740
 EO5  C7   C  CR16  0  -0.390   2.9867  -1.1236  -0.0343
 EO5  C8   C  CR6   0   0.039   1.6413  -1.0762  -0.3850
 EO5  C12  C  CR16  0  -0.361   3.0760   1.2903   0.0427
 EO5  C16  C  CR56  0   0.491  -0.6380  -4.0131  -0.5931
 EO5  C18  C  CR16  0   0.049  -2.5429  -4.1650   0.5134
 EO5  C24  C  CH3   0  -0.644  -1.8725  -0.2322   3.6996
 EO5  C30  C  CR5   0  -0.016  -1.8423   4.5352  -0.3712
 EO5  C31  C  CH3   0  -0.738  -2.1890   5.1559  -1.6816
 EO5  C32  C  CR56  0   0.153  -2.1237   3.2422   0.0461
 EO5  C33  C  CR6   0   0.549  -2.8267   2.1503  -0.5547
 EO5  C36  C  CR6   0   0.277  -3.5226  -0.1434  -0.3094
 EO5  C37  C  CR16  0  -0.266  -2.9318  -0.8704  -1.3317
 EO5  C38  C  CR16  0  -0.247  -3.5919  -1.9662  -1.8636
 EO5  C39  C  CR16  0  -0.239  -4.8371  -2.3347  -1.3721
 EO5  C40  C  CR16  0  -0.256  -5.4270  -1.5974  -0.3555
 EO5  S2   S  S     0   1.317   6.2575   0.4910  -0.4591
 EO5  O3   O  OS    0  -0.661   7.4998   0.2582   0.2561
 EO5  O4   O  OS    0  -0.651   5.9235   1.8314  -0.9064
 EO5  N5   N  NC1   0  -0.826   5.0507  -0.0097   0.5768
 EO5  C9   C  CR16  0  -0.495   1.0230   0.1658  -0.5477
 EO5  C10  C  CR6   0   0.396   1.7367   1.3411  -0.3337
 EO5  O11  O  OH1   0  -0.624   1.1892   2.5636  -0.4641
 EO5  C13  C  CR5   0  -0.030   0.9014  -2.3258  -0.6077
 EO5  C14  C  CR15  0  -0.042   1.3016  -3.3383  -1.4373
 EO5  N15  N  NR15  0  -0.663   0.3748  -4.3436  -1.4288
 EO5  N17  N  N     0  -0.452  -1.7262  -4.7435  -0.3430
 EO5  N19  N  N     0  -0.464  -2.3810  -3.0031   1.1418
 EO5  C20  C  CR6   0   0.479  -1.2943  -2.2842   0.8827
 EO5  N21  N  NH1   0  -0.666  -1.1220  -1.1095   1.5247
 EO5  C22  C  CH1   0  -0.207  -2.1610  -0.3759   2.2144
 EO5  C25  C  CR6   0   0.500  -2.2654   0.9553   1.4949
 EO5  N26  N  N     0  -0.276  -1.6867   1.9546   2.0454
 EO5  N27  N  N     0  -0.353  -1.6378   3.0935   1.3282
 EO5  C28  C  CR15  0  -0.025  -1.0528   4.2352   1.7322
 EO5  C29  C  CR15  0  -0.369  -1.1650   5.1467   0.7001
 EO5  N35  N  NR6   0  -0.679  -2.8425   0.9926   0.2357
 EO5  C41  C  CR16  0  -0.250  -4.7748  -0.4919   0.1721
 EO5  C42  C  CR56  0  -0.101  -0.3470  -2.7578  -0.0462
 EO5  H1   H  HCH3  0   0.311   6.9351  -0.2802  -2.5758
 EO5  H2   H  HCH3  0   0.298   6.3864  -1.6173  -1.5303
 EO5  H3   H  HCH3  0   0.293   5.1938  -0.5413  -2.3128
 EO5  H4   H  HCR6  0   0.264   3.4775  -2.0794   0.1015
 EO5  H5   H  HCR6  0   0.280   3.6127   2.2063   0.2449
 EO5  H6   H  HCR6  0   0.245  -3.4546  -4.7030   0.7510
 EO5  H7   H  HCH3  0   0.241  -2.6537   0.3427   4.1951
 EO5  H8   H  HCH3  0   0.247  -1.8457  -1.2260   4.1439
 EO5  H9   H  HCH3  0   0.235  -0.9164   0.2535   3.8869
 EO5  H10  H  HCH3  0   0.248  -3.2655   5.1584  -1.8524
 EO5  H11  H  HCH3  0   0.245  -1.8420   6.1870  -1.7175
 EO5  H12  H  HCH3  0   0.247  -1.7339   4.6211  -2.5153
 EO5  H13  H  HCR6  0   0.275  -1.9590  -0.5911  -1.7145
 EO5  H14  H  HCR6  0   0.263  -3.1270  -2.5381  -2.6555
 EO5  H15  H  HCR6  0   0.262  -5.3483  -3.1952  -1.7831
 EO5  H16  H  HCR6  0   0.264  -6.4001  -1.8758   0.0261
 EO5  H17  H  HNC1  0   0.423   5.3009  -0.8827   1.0309
 EO5  H18  H  HCR6  0   0.268  -0.0093   0.2149  -0.8760
 EO5  H19  H  HOH1  0   0.474   0.2747   2.5142  -0.7647
 EO5  H20  H  HCR5  0   0.295   2.1792  -3.4010  -2.0601
 EO5  H21  H  HNR5  0   0.417   0.4275  -5.1894  -1.9740
 EO5  H22  H  HNH1  0   0.406  -0.2336  -0.6447   1.4208
 EO5  H23  H  HCH1  0   0.310  -3.0834  -0.9428   2.0998
 EO5  H24  H  HCR5  0   0.298  -0.5967   4.3144   2.7050
 EO5  H25  H  HCR5  0   0.261  -0.7914   6.1586   0.7178
 EO5  H26  H  HCR6  0   0.273  -5.2363   0.0964   0.9555
 EO5  O34  O  O     0  -0.436  -3.3596   2.1773  -1.6449

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
 EO5  C1   S2   single    1.777  0.020  1.777
 EO5  C29  C28  aromatic  1.382  0.020  1.382
 EO5  C29  C30  aromatic  1.407  0.020  1.407
 EO5  C28  N27  aromatic  1.345  0.020  1.345
 EO5  C31  C30  single    1.491  0.020  1.491
 EO5  O3   S2   double    1.452  0.020  1.452
 EO5  S2   O4   double    1.452  0.020  1.452
 EO5  S2   N5   single    1.667  0.020  1.667
 EO5  C30  C32  aromatic  1.387  0.020  1.387
 EO5  N27  C32  aromatic  1.379  0.020  1.379
 EO5  N27  N26  single    1.347  0.020  1.347
 EO5  C32  C33  single    1.431  0.020  1.431
 EO5  N5   C6   single    1.416  0.020  1.416
 EO5  C12  C6   aromatic  1.386  0.020  1.386
 EO5  C12  C10  aromatic  1.392  0.020  1.392
 EO5  C6   C7   aromatic  1.392  0.020  1.392
 EO5  O11  C10  single    1.346  0.020  1.346
 EO5  C10  C9   aromatic  1.392  0.020  1.392
 EO5  C7   C8   aromatic  1.391  0.020  1.391
 EO5  C14  N15  aromatic  1.367  0.020  1.367
 EO5  C14  C13  aromatic  1.369  0.020  1.369
 EO5  C9   C8   aromatic  1.397  0.020  1.397
 EO5  C8   C13  single    1.469  0.020  1.469
 EO5  N26  C25  double    1.279  0.020  1.279
 EO5  N15  C16  aromatic  1.354  0.020  1.354
 EO5  C13  C42  aromatic  1.435  0.020  1.435
 EO5  C33  O34  double    1.214  0.020  1.214
 EO5  C33  N35  single    1.402  0.020  1.402
 EO5  C16  C42  aromatic  1.400  0.020  1.400
 EO5  C16  N17  aromatic  1.334  0.020  1.334
 EO5  C42  C20  aromatic  1.409  0.020  1.409
 EO5  N17  C18  aromatic  1.317  0.020  1.317
 EO5  C25  N35  single    1.386  0.020  1.386
 EO5  C25  C22  single    1.517  0.020  1.517
 EO5  C20  N21  single    1.350  0.020  1.350
 EO5  C20  N19  aromatic  1.328  0.020  1.328
 EO5  N35  C36  single    1.432  0.020  1.432
 EO5  N21  C22  single    1.447  0.020  1.447
 EO5  C18  N19  aromatic  1.331  0.020  1.331
 EO5  C22  C24  single    1.520  0.020  1.520
 EO5  C36  C41  aromatic  1.386  0.020  1.386
 EO5  C36  C37  aromatic  1.387  0.020  1.387
 EO5  C41  C40  aromatic  1.388  0.020  1.388
 EO5  C37  C38  aromatic  1.385  0.020  1.385
 EO5  C40  C39  aromatic  1.387  0.020  1.387
 EO5  C38  C39  aromatic  1.388  0.020  1.388
 EO5  C1   H1   single    0.970  0.020  1.090
 EO5  C1   H2   single    0.970  0.020  1.090
 EO5  C1   H3   single    0.970  0.020  1.090
 EO5  C7   H4   single    0.930  0.020  1.080
 EO5  C12  H5   single    0.930  0.020  1.080
 EO5  C18  H6   single    0.930  0.020  1.080
 EO5  C24  H7   single    0.970  0.020  1.090
 EO5  C24  H8   single    0.970  0.020  1.090
 EO5  C24  H9   single    0.970  0.020  1.090
 EO5  C31  H10  single    0.970  0.020  1.090
 EO5  C31  H11  single    0.970  0.020  1.090
 EO5  C31  H12  single    0.970  0.020  1.090
 EO5  C37  H13  single    0.930  0.020  1.080
 EO5  C38  H14  single    0.930  0.020  1.080
 EO5  C39  H15  single    0.930  0.020  1.080
 EO5  C40  H16  single    0.930  0.020  1.080
 EO5  N5   H17  single    0.890  0.020  1.040
 EO5  C9   H18  single    0.930  0.020  1.080
 EO5  O11  H19  single    0.850  0.020  0.980
 EO5  C14  H20  single    0.930  0.020  1.080
 EO5  N15  H21  single    0.860  0.020  1.020
 EO5  N21  H22  single    0.860  0.020  1.020
 EO5  C22  H23  single    0.970  0.020  1.090
 EO5  C28  H24  single    0.930  0.020  1.080
 EO5  C29  H25  single    0.930  0.020  1.080
 EO5  C41  H26  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
 EO5  H3   C1   H2   110.43  3.000
 EO5  H3   C1   H1   109.74  3.000
 EO5  H2   C1   H1   110.10  3.000
 EO5  H3   C1   S2   109.49  3.000
 EO5  H2   C1   S2   109.14  3.000
 EO5  H1   C1   S2   107.90  3.000
 EO5  N5   C6   C12  119.70  3.000
 EO5  C12  C6   C7   120.92  3.000
 EO5  N5   C6   C7   119.34  3.000
 EO5  H4   C7   C8   120.00  3.000
 EO5  H4   C7   C6   119.95  3.000
 EO5  C8   C7   C6   120.03  3.000
 EO5  C13  C8   C9   121.04  3.000
 EO5  C13  C8   C7   119.75  3.000
 EO5  C9   C8   C7   119.20  3.000
 EO5  H5   C12  C10  119.83  3.000
 EO5  H5   C12  C6   121.01  3.000
 EO5  C10  C12  C6   119.15  3.000
 EO5  C42  C16  N17  125.96  3.000
 EO5  N17  C16  N15  126.31  3.000
 EO5  C42  C16  N15  107.73  3.000
 EO5  H6   C18  N19  115.58  3.000
 EO5  H6   C18  N17  116.46  3.000
 EO5  N19  C18  N17  127.95  3.000
 EO5  H9   C24  H8   108.38  3.000
 EO5  H9   C24  H7   108.43  3.000
 EO5  H8   C24  H7   108.28  3.000
 EO5  H9   C24  C22  112.15  3.000
 EO5  H8   C24  C22  108.49  3.000
 EO5  H7   C24  C22  111.00  3.000
 EO5  C29  C30  C32  105.88  3.000
 EO5  C32  C30  C31  127.24  3.000
 EO5  C29  C30  C31  126.88  3.000
 EO5  H12  C31  H11  107.84  3.000
 EO5  H12  C31  H10  107.08  3.000
 EO5  H11  C31  H10  107.91  3.000
 EO5  H12  C31  C30  111.77  3.000
 EO5  H11  C31  C30  110.44  3.000
 EO5  H10  C31  C30  111.62  3.000
 EO5  N27  C32  C33  118.76  3.000
 EO5  C33  C32  C30  133.20  3.000
 EO5  N27  C32  C30  107.98  3.000
 EO5  N35  C33  O34  121.32  3.000
 EO5  N35  C33  C32  113.52  3.000
 EO5  O34  C33  C32  125.16  3.000
 EO5  C41  C36  N35  119.76  3.000
 EO5  C41  C36  C37  120.61  3.000
 EO5  N35  C36  C37  119.63  3.000
 EO5  H13  C37  C38  119.78  3.000
 EO5  H13  C37  C36  120.56  3.000
 EO5  C38  C37  C36  119.66  3.000
 EO5  H14  C38  C39  120.29  3.000
 EO5  H14  C38  C37  119.63  3.000
 EO5  C39  C38  C37  120.08  3.000
 EO5  H15  C39  C40  120.00  3.000
 EO5  H15  C39  C38  120.02  3.000
 EO5  C40  C39  C38  119.98  3.000
 EO5  H16  C40  C41  119.58  3.000
 EO5  H16  C40  C39  120.28  3.000
 EO5  C41  C40  C39  120.14  3.000
 EO5  N5   S2   O4   107.58  3.000
 EO5  N5   S2   O3   105.37  3.000
 EO5  O4   S2   O3   119.77  3.000
 EO5  N5   S2   C1   105.88  3.000
 EO5  O4   S2   C1   108.34  3.000
 EO5  O3   S2   C1   109.04  3.000
 EO5  H17  N5   S2   110.95  3.000
 EO5  H17  N5   C6   113.78  3.000
 EO5  S2   N5   C6   120.16  3.000
 EO5  H18  C9   C10  119.77  3.000
 EO5  H18  C9   C8   119.79  3.000
 EO5  C10  C9   C8   120.40  3.000
 EO5  O11  C10  C9   122.94  3.000
 EO5  C9   C10  C12  120.27  3.000
 EO5  O11  C10  C12  116.79  3.000
 EO5  H19  O11  C10  111.69  3.000
 EO5  C42  C13  C14  105.59  3.000
 EO5  C42  C13  C8   129.40  3.000
 EO5  C14  C13  C8   125.01  3.000
 EO5  H20  C14  N15  120.84  3.000
 EO5  H20  C14  C13  129.14  3.000
 EO5  N15  C14  C13  109.99  3.000
 EO5  H21  N15  C14  125.33  3.000
 EO5  H21  N15  C16  125.30  3.000
 EO5  C14  N15  C16  109.35  3.000
 EO5  C18  N17  C16  112.78  3.000
 EO5  C20  N19  C18  118.68  3.000
 EO5  C42  C20  N21  121.36  3.000
 EO5  N21  C20  N19  118.85  3.000
 EO5  C42  C20  N19  119.79  3.000
 EO5  H22  N21  C22  116.63  3.000
 EO5  H22  N21  C20  117.69  3.000
 EO5  C22  N21  C20  125.20  3.000
 EO5  H23  C22  C25  110.41  3.000
 EO5  H23  C22  N21  107.11  3.000
 EO5  C25  C22  N21  105.57  3.000
 EO5  H23  C22  C24  108.23  3.000
 EO5  N21  C22  C24  112.18  3.000
 EO5  C25  C22  C24  113.18  3.000
 EO5  N35  C25  N26  123.95  3.000
 EO5  N35  C25  C22  118.91  3.000
 EO5  N26  C25  C22  116.76  3.000
 EO5  N27  N26  C25  116.60  3.000
 EO5  C28  N27  N26  125.00  3.000
 EO5  N26  N27  C32  125.00  3.000
 EO5  C28  N27  C32  109.93  3.000
 EO5  H24  C28  C29  131.34  3.000
 EO5  H24  C28  N27  121.18  3.000
 EO5  C29  C28  N27  107.48  3.000
 EO5  H25  C29  C28  125.34  3.000
 EO5  H25  C29  C30  125.93  3.000
 EO5  C28  C29  C30  108.73  3.000
 EO5  C25  N35  C36  121.50  3.000
 EO5  C36  N35  C33  116.48  3.000
 EO5  C25  N35  C33  122.00  3.000
 EO5  H26  C41  C40  120.49  3.000
 EO5  H26  C41  C36  119.98  3.000
 EO5  C40  C41  C36  119.52  3.000
 EO5  C20  C42  C13  137.87  3.000
 EO5  C20  C42  C16  114.79  3.000
 EO5  C13  C42  C16  107.33  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
 EO5  CONST_01  C9   C10  C12  C6      0.00   0.0  0
 EO5  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 EO5  CONST_03  C13  C8   C7   C6    180.00   0.0  0
 EO5  CONST_04  C10  C12  C6   C7      0.00   0.0  0
 EO5  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 EO5  CONST_08  C12  C6   C7   C8      0.00   0.0  0
 EO5  CONST_09  C12  C10  C9   C8      0.00   0.0  0
 EO5  CONST_10  N15  C14  C13  C8    180.00   0.0  0
 EO5  CONST_11  C16  C42  C13  C8    180.00   0.0  0
 EO5  CONST_12  C20  C42  C13  C8      0.00   0.0  0
 EO5  CONST_13  C13  C14  N15  C16     0.00   0.0  0
 EO5  CONST_14  C14  C13  C42  C16     0.00   0.0  0
 EO5  CONST_15  N19  C20  C42  C16     0.00   0.0  0
 EO5  CONST_16  N19  C18  N17  C16     0.00   0.0  0
 EO5  CONST_17  N15  C16  N17  C18   180.00   0.0  0
 EO5  CONST_18  C42  C16  N17  C18     0.00   0.0  0
 EO5  CONST_19  C42  C20  N19  C18     0.00   0.0  0
 EO5  CONST_20  N27  C28  C29  C30     0.00   0.0  0
 EO5  CONST_21  C28  N27  C32  C30     0.00   0.0  0
 EO5  CONST_22  C28  C29  C30  C32     0.00   0.0  0
 EO5  CONST_23  C29  C28  N27  C32     0.00   0.0  0
 EO5  CONST_24  C39  C40  C41  C36     0.00   0.0  0
 EO5  CONST_25  C39  C38  C37  C36     0.00   0.0  0
 EO5  CONST_26  C40  C41  C36  C37     0.00   0.0  0
 EO5  CONST_27  C40  C39  C38  C37     0.00   0.0  0
 EO5  CONST_28  C41  C36  C37  C38     0.00   0.0  0
 EO5  CONST_29  C41  C40  C39  C38     0.00   0.0  0
 EO5  CONST_32  C13  C8   C9   C10   180.00   0.0  0
 EO5  CONST_33  N15  C16  C42  C13     0.00   0.0  0
 EO5  CONST_34  N17  C16  C42  C13   180.00   0.0  0
 EO5  CONST_35  N19  C20  C42  C13   180.00   0.0  0
 EO5  CONST_36  C42  C16  N15  C14     0.00   0.0  0
 EO5  CONST_37  N17  C16  N15  C14   180.00   0.0  0
 EO5  CONST_38  C20  C42  C13  C14   180.00   0.0  0
 EO5  CONST_39  C42  C13  C14  N15     0.00   0.0  0
 EO5  CONST_40  C20  C42  C16  N15   180.00   0.0  0
 EO5  CONST_41  C20  C42  C16  N17     0.00   0.0  0
 EO5  CONST_42  C20  N19  C18  N17     0.00   0.0  0
 EO5  CONST_43  C29  C30  C32  N27     0.00   0.0  0
 EO5  CONST_44  N35  C36  C37  C38   180.00   0.0  0
 EO5  CONST_45  N35  C36  C41  C40   180.00   0.0  0
 EO5  CONST_46  C25  N35  C33  C32     0.00   0.0  0
 EO5  CONST_47  C36  N35  C33  C32   180.00   0.0  0
 EO5  CONST_48  N26  C25  N35  C33     0.00   0.0  0
 EO5  CONST_49  N26  C25  N35  C36   180.00   0.0  0
 EO5  CONST_50  N35  C25  N26  N27     0.00   0.0  0
 EO5  CONST_51  O11  C10  C12  C6    180.00   0.0  0
 EO5  CONST_52  N5   C6   C7   C8    180.00   0.0  0
 EO5  CONST_53  O11  C10  C9   C8    180.00   0.0  0
 EO5  CONST_54  N21  C20  C42  C16   180.00   0.0  0
 EO5  CONST_55  N21  C20  N19  C18   180.00   0.0  0
 EO5  CONST_56  C28  C29  C30  C31   180.00   0.0  0
 EO5  CONST_57  N27  C32  C30  C31   180.00   0.0  0
 EO5  CONST_58  C33  C32  C30  C31     0.00   0.0  0
 EO5  CONST_59  C10  C12  C6   N5    180.00   0.0  0
 EO5  CONST_60  N21  C20  C42  C13     0.00   0.0  0
 EO5  CONST_61  C22  C25  N35  C33   180.00   0.0  0
 EO5  CONST_62  O34  C33  N35  C36     0.00   0.0  0
 EO5  CONST_63  C22  C25  N35  C36     0.00   0.0  0
 EO5  CONST_64  N27  N26  C25  C22   180.00   0.0  0
 EO5  CONST_65  O34  C33  N35  C25   180.00   0.0  0
 EO5  CONST_66  H5   C12  C6   C7    180.00   0.0  0
 EO5  CONST_67  H18  C9   C8   C7    180.00   0.0  0
 EO5  CONST_68  H20  C14  C13  C8      0.00   0.0  0
 EO5  CONST_69  H4   C7   C6   C12   180.00   0.0  0
 EO5  CONST_70  H6   C18  N17  C16   180.00   0.0  0
 EO5  CONST_71  H24  C28  C29  C30   180.00   0.0  0
 EO5  CONST_72  H25  C29  C30  C32   180.00   0.0  0
 EO5  CONST_73  H16  C40  C41  C36   180.00   0.0  0
 EO5  CONST_74  H14  C38  C37  C36   180.00   0.0  0
 EO5  CONST_75  H26  C41  C36  C37   180.00   0.0  0
 EO5  CONST_76  H15  C39  C38  C37   180.00   0.0  0
 EO5  CONST_77  H13  C37  C38  C39   180.00   0.0  0
 EO5  CONST_78  H21  N15  C14  C13   180.00   0.0  0
 EO5  CONST_84  H22  N21  C20  N19   180.00   0.0  0
 EO5  Var_01    C41  C36  N35  C33  -104.34  30.0  2
 EO5  Var_02    H10  C31  C30  C32    59.65  30.0  2
 EO5  Var_03    C6   N5   S2   C1    -63.27  30.0  3
 EO5  Var_04    H1   C1   S2   O3    -69.06  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
 EO5  chir_01  C22  C25  N21  C24  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
 EO5  plan-1  C6   0.020
 EO5  plan-1  C7   0.020
 EO5  plan-1  C8   0.020
 EO5  plan-1  C12  0.020
 EO5  plan-1  N5   0.020
 EO5  plan-1  C9   0.020
 EO5  plan-1  C10  0.020
 EO5  plan-1  O11  0.020
 EO5  plan-1  C13  0.020
 EO5  plan-1  H4   0.020
 EO5  plan-1  H5   0.020
 EO5  plan-1  H18  0.020
 EO5  plan-2  C36  0.020
 EO5  plan-2  C37  0.020
 EO5  plan-2  C38  0.020
 EO5  plan-2  C39  0.020
 EO5  plan-2  C40  0.020
 EO5  plan-2  N35  0.020
 EO5  plan-2  C41  0.020
 EO5  plan-2  H13  0.020
 EO5  plan-2  H14  0.020
 EO5  plan-2  H15  0.020
 EO5  plan-2  H16  0.020
 EO5  plan-2  H26  0.020
 EO5  plan-3  C8   0.020
 EO5  plan-3  C16  0.020
 EO5  plan-3  C18  0.020
 EO5  plan-3  C13  0.020
 EO5  plan-3  C14  0.020
 EO5  plan-3  N15  0.020
 EO5  plan-3  N17  0.020
 EO5  plan-3  N19  0.020
 EO5  plan-3  C20  0.020
 EO5  plan-3  N21  0.020
 EO5  plan-3  C42  0.020
 EO5  plan-3  H6   0.020
 EO5  plan-3  H20  0.020
 EO5  plan-3  H21  0.020
 EO5  plan-4  C30  0.020
 EO5  plan-4  C31  0.020
 EO5  plan-4  C32  0.020
 EO5  plan-4  C33  0.020
 EO5  plan-4  C36  0.020
 EO5  plan-4  C22  0.020
 EO5  plan-4  C25  0.020
 EO5  plan-4  N26  0.020
 EO5  plan-4  N27  0.020
 EO5  plan-4  C28  0.020
 EO5  plan-4  C29  0.020
 EO5  plan-4  N35  0.020
 EO5  plan-4  H24  0.020
 EO5  plan-4  H25  0.020
 EO5  plan-4  O34  0.020
 EO5  plan-5  C6   0.020
 EO5  plan-5  S2   0.020
 EO5  plan-5  N5   0.020
 EO5  plan-5  H17  0.020
 EO5  plan-6  C20  0.020
 EO5  plan-6  N21  0.020
 EO5  plan-6  C22  0.020
 EO5  plan-6  H22  0.020

