# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 23:08:27 2021
#   Inital geometry file: a 219 line input string
#   Ligand name: (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
#
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
 R6W  R6W  (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one  ligand  90  50  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6W
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
 R6W  C4   C  CR16  0  -0.451  48.7993   5.0426  85.4807
 R6W  C5   C  CR56  0   0.135  49.1539   3.7807  85.9130
 R6W  C6   C  CR56  0  -0.119  50.4145   3.5181  86.4213
 R6W  C7   C  CR15  0  -0.206  48.3353   2.5189  85.9378
 R6W  C15  C  CR56  0   0.052  48.3329   2.2904  83.2979
 R6W  C17  C  CR16  0  -0.309  47.6877   1.5910  81.0259
 R6W  C24  C  CH2   0  -0.427  47.0308  -1.0607  88.6939
 R6W  C26  C  CH2   0  -0.402  48.7993  -2.7446  89.3493
 R6W  C28  C  CH2   0  -0.268  50.5729  -4.4315  90.0464
 R6W  C1   C  CR16  0  -0.284  51.3707   4.5189  86.5051
 R6W  C2   C  CR16  0  -0.347  51.0379   5.7892  86.0722
 R6W  C3   C  CR6   0   0.378  49.7574   6.0535  85.5657
 R6W  N8   N  NR15  0  -0.652  49.2833   1.5776  86.5096
 R6W  C9   C  CR5   0   0.504  50.4902   2.0961  86.8161
 R6W  O10  O  O     0  -0.483  51.4371   1.5105  87.3201
 R6W  C11  C  CR5   0   0.011  47.8059   2.0707  84.6122
 R6W  C12  C  CR5   0   0.323  46.7138   1.2527  84.4710
 R6W  N13  N  NR15  0  -0.738  46.5236   0.9758  83.1497
 R6W  C14  C  CR56  0   0.329  47.4862   1.5938  82.4046
 R6W  C16  C  CR16  0  -0.368  49.4287   2.9892  82.7708
 R6W  C18  C  CR16  0  -0.288  48.7722   2.2939  80.5386
 R6W  C19  C  CR16  0  -0.266  49.6360   2.9828  81.4053
 R6W  N21  N  NH1   0  -0.596  46.6985  -0.1516  86.4343
 R6W  O22  O  OH1   0  -0.625  49.5047   7.3133  85.1733
 R6W  C23  C  CH2   0  -0.272  46.0329  -0.5602  87.6601
 R6W  C25  C  CH2   0  -0.425  47.7824  -2.3256  88.2958
 R6W  C27  C  CH2   0  -0.447  49.5603  -4.0142  88.9895
 R6W  C29  C  CR16  0  -0.285  58.0826  -3.1358  95.1281
 R6W  C30  C  CR16  0  -0.347  57.3789  -3.2098  96.3156
 R6W  C31  C  CR6   0   0.377  55.9798  -3.3074  96.3070
 R6W  C32  C  CR16  0  -0.455  55.2721  -3.3338  95.1045
 R6W  C33  C  CR56  0   0.169  55.9948  -3.2643  93.9314
 R6W  C34  C  CR56  0  -0.123  57.3746  -3.1637  93.9358
 R6W  C35  C  CR15  0  -0.242  55.4943  -3.2710  92.5088
 R6W  N36  N  NR15  0  -0.652  56.7407  -3.1090  91.7765
 R6W  C37  C  CR5   0   0.506  57.8544  -3.0761  92.5435
 R6W  O38  O  O     0  -0.481  59.0079  -2.9856  92.1534
 R6W  C39  C  CR5   0   0.044  54.4870  -2.2148  92.2060
 R6W  C40  C  CR5   0   0.274  53.2324  -2.4101  91.6890
 R6W  N41  N  NR15  0  -0.731  52.6084  -1.2054  91.5531
 R6W  C42  C  CR56  0   0.335  53.4378  -0.2019  91.9631
 R6W  C43  C  CR56  0   0.048  54.6408  -0.8013  92.3955
 R6W  C44  C  CR16  0  -0.372  55.6664   0.0166  92.8825
 R6W  C45  C  CR16  0  -0.309  53.2387   1.1762  91.9915
 R6W  C46  C  CR16  0  -0.287  54.2706   1.9596  92.4746
 R6W  C47  C  CR16  0  -0.266  55.4717   1.3847  92.9181
 R6W  C48  C  CH2   0  -0.324  52.4932  -3.6594  91.3331
 R6W  N49  N  NH1   0  -0.604  51.5770  -3.4027  90.2438
 R6W  H1   H  HCR6  0   0.274  47.8117   5.2468  85.0813
 R6W  H2   H  HCR5  0   0.278  47.4960   2.6472  86.6312
 R6W  H3   H  HCR6  0   0.259  47.0222   1.0523  80.3632
 R6W  H6   H  HCH2  0   0.209  47.7468  -0.2575  88.8971
 R6W  H7   H  HCH2  0   0.221  46.4962  -1.2426  89.6310
 R6W  H8   H  HCH2  0   0.216  49.5112  -1.9297  89.5051
 R6W  H9   H  HCH2  0   0.204  48.2907  -2.8895  90.3090
 R6W  H10  H  HCH2  0   0.218  50.0558  -4.5836  90.9992
 R6W  H11  H  HCH2  0   0.205  51.0093  -5.4036  89.7724
 R6W  H12  H  HCR6  0   0.263  52.3580   4.3184  86.9018
 R6W  H13  H  HCR6  0   0.270  51.7597   6.5942  86.1243
 R6W  H14  H  HNR5  0   0.392  48.9792   0.6358  86.7092
 R6W  H15  H  HNR5  0   0.408  45.7812   0.4022  82.7832
 R6W  H16  H  HCR6  0   0.242  50.1096   3.5269  83.4171
 R6W  H17  H  HCR6  0   0.249  48.9625   2.3102  79.4733
 R6W  H18  H  HCR6  0   0.246  50.4823   3.5167  80.9925
 R6W  H19  H  HNH1  0   0.355  47.0291  -0.9657  85.9309
 R6W  H21  H  HOH1  0   0.478  48.6008   7.3923  84.8478
 R6W  H22  H  HCH2  0   0.229  45.5231   0.3173  88.0665
 R6W  H23  H  HCH2  0   0.197  45.2545  -1.3194  87.4918
 R6W  H24  H  HCH2  0   0.210  47.0649  -3.1366  88.1273
 R6W  H25  H  HCH2  0   0.209  48.3030  -2.1725  87.3442
 R6W  H26  H  HCH2  0   0.222  48.8564  -4.8398  88.8464
 R6W  H27  H  HCH2  0   0.214  50.0694  -3.8817  88.0280
 R6W  H28  H  HCR6  0   0.264  59.1622  -3.0565  95.1381
 R6W  H29  H  HCR6  0   0.271  57.8998  -3.1886  97.2644
 R6W  H30  H  HCR6  0   0.272  54.1892  -3.3969  95.0970
 R6W  H31  H  HCR5  0   0.289  55.0633  -4.2544  92.2859
 R6W  H32  H  HNR5  0   0.397  56.7682  -3.0929  90.7695
 R6W  H33  H  HNR5  0   0.400  51.6998  -1.1079  91.1280
 R6W  H34  H  HCR6  0   0.238  56.5981  -0.4071  93.2342
 R6W  H35  H  HCR6  0   0.258  52.3111   1.6171  91.6488
 R6W  H36  H  HCR6  0   0.249  54.1486   3.0343  92.5131
 R6W  H37  H  HCR6  0   0.246  56.2589   2.0263  93.2930
 R6W  H38  H  HCH2  0   0.254  51.9034  -3.9774  92.1992
 R6W  H39  H  HCH2  0   0.230  53.2086  -4.4717  91.1441
 R6W  H40  H  HNH1  0   0.348  52.0974  -3.2699  89.3844
 R6W  H42  H  HOH1  0   0.479  54.4105  -3.4290  97.3880
 R6W  C20  C  CH2   0  -0.365  45.8704   0.6468  85.5451
 R6W  O50  O  OH1   0  -0.624  55.3663  -3.3705  97.4997
 R6W  H4   H  HCH2  0   0.255  45.4162   1.4461  86.1376
 R6W  H5   H  HCH2  0   0.237  45.0363   0.0888  85.0970

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
 R6W  C18  C19  aromatic  1.404  0.020  1.404
 R6W  C18  C17  aromatic  1.381  0.020  1.381
 R6W  C19  C16  aromatic  1.381  0.020  1.381
 R6W  O22  C3   single    1.343  0.020  1.343
 R6W  C17  C14  aromatic  1.393  0.020  1.393
 R6W  C16  C15  aromatic  1.402  0.020  1.402
 R6W  C3   C2   aromatic  1.402  0.020  1.402
 R6W  C3   C4   aromatic  1.395  0.020  1.395
 R6W  C2   C1   aromatic  1.383  0.020  1.383
 R6W  C4   C5   aromatic  1.380  0.020  1.380
 R6W  C14  C15  aromatic  1.414  0.020  1.414
 R6W  C14  N13  aromatic  1.365  0.020  1.365
 R6W  C15  C11  aromatic  1.433  0.020  1.433
 R6W  C1   C6   aromatic  1.387  0.020  1.387
 R6W  C5   C6   aromatic  1.384  0.020  1.384
 R6W  C5   C7   single    1.504  0.020  1.504
 R6W  N13  C12  aromatic  1.363  0.020  1.363
 R6W  C6   C9   single    1.478  0.020  1.478
 R6W  C11  C12  aromatic  1.372  0.020  1.372
 R6W  C11  C7   single    1.496  0.020  1.496
 R6W  C12  C20  single    1.494  0.020  1.494
 R6W  C7   N8   single    1.453  0.020  1.453
 R6W  C9   N8   single    1.349  0.020  1.349
 R6W  C9   O10  double    1.222  0.020  1.222
 R6W  C20  N21  single    1.454  0.020  1.454
 R6W  N21  C23  single    1.453  0.020  1.453
 R6W  C23  C24  single    1.522  0.020  1.522
 R6W  C25  C24  single    1.524  0.020  1.524
 R6W  C25  C26  single    1.523  0.020  1.523
 R6W  C27  C26  single    1.523  0.020  1.523
 R6W  C27  C28  single    1.522  0.020  1.522
 R6W  C28  N49  single    1.451  0.020  1.451
 R6W  O38  C37  double    1.221  0.020  1.221
 R6W  N49  C48  single    1.446  0.020  1.446
 R6W  N36  C37  single    1.353  0.020  1.353
 R6W  N36  C35  single    1.455  0.020  1.455
 R6W  C37  C34  single    1.475  0.020  1.475
 R6W  C48  C40  single    1.495  0.020  1.495
 R6W  C35  C39  single    1.491  0.020  1.491
 R6W  C35  C33  single    1.508  0.020  1.508
 R6W  C34  C29  aromatic  1.387  0.020  1.387
 R6W  C34  C33  aromatic  1.383  0.020  1.383
 R6W  C40  C39  aromatic  1.371  0.020  1.371
 R6W  C40  N41  aromatic  1.364  0.020  1.364
 R6W  C39  C43  aromatic  1.434  0.020  1.434
 R6W  C29  C30  aromatic  1.382  0.020  1.382
 R6W  C33  C32  aromatic  1.380  0.020  1.380
 R6W  N41  C42  aromatic  1.365  0.020  1.365
 R6W  C43  C42  aromatic  1.412  0.020  1.412
 R6W  C43  C44  aromatic  1.399  0.020  1.399
 R6W  C42  C45  aromatic  1.393  0.020  1.393
 R6W  C44  C47  aromatic  1.382  0.020  1.382
 R6W  C30  C31  aromatic  1.402  0.020  1.402
 R6W  C32  C31  aromatic  1.396  0.020  1.396
 R6W  C45  C46  aromatic  1.383  0.020  1.383
 R6W  C47  C46  aromatic  1.404  0.020  1.404
 R6W  C31  O50  single    1.343  0.020  1.343
 R6W  C4   H1   single    0.930  0.020  1.080
 R6W  C7   H2   single    0.970  0.020  1.090
 R6W  C17  H3   single    0.930  0.020  1.080
 R6W  C20  H4   single    0.970  0.020  1.090
 R6W  C20  H5   single    0.970  0.020  1.090
 R6W  C24  H6   single    0.970  0.020  1.090
 R6W  C24  H7   single    0.970  0.020  1.090
 R6W  C26  H8   single    0.970  0.020  1.090
 R6W  C26  H9   single    0.970  0.020  1.090
 R6W  C28  H10  single    0.970  0.020  1.090
 R6W  C28  H11  single    0.970  0.020  1.090
 R6W  C1   H12  single    0.930  0.020  1.080
 R6W  C2   H13  single    0.930  0.020  1.080
 R6W  N8   H14  single    0.860  0.020  1.020
 R6W  N13  H15  single    0.860  0.020  1.020
 R6W  C16  H16  single    0.930  0.020  1.080
 R6W  C18  H17  single    0.930  0.020  1.080
 R6W  C19  H18  single    0.930  0.020  1.080
 R6W  N21  H19  single    0.890  0.020  1.040
 R6W  O22  H21  single    0.850  0.020  0.980
 R6W  C23  H22  single    0.970  0.020  1.090
 R6W  C23  H23  single    0.970  0.020  1.090
 R6W  C25  H24  single    0.970  0.020  1.090
 R6W  C25  H25  single    0.970  0.020  1.090
 R6W  C27  H26  single    0.970  0.020  1.090
 R6W  C27  H27  single    0.970  0.020  1.090
 R6W  C29  H28  single    0.930  0.020  1.080
 R6W  C30  H29  single    0.930  0.020  1.080
 R6W  C32  H30  single    0.930  0.020  1.080
 R6W  C35  H31  single    0.970  0.020  1.090
 R6W  N36  H32  single    0.860  0.020  1.020
 R6W  N41  H33  single    0.860  0.020  1.020
 R6W  C44  H34  single    0.930  0.020  1.080
 R6W  C45  H35  single    0.930  0.020  1.080
 R6W  C46  H36  single    0.930  0.020  1.080
 R6W  C47  H37  single    0.930  0.020  1.080
 R6W  C48  H38  single    0.970  0.020  1.090
 R6W  C48  H39  single    0.970  0.020  1.090
 R6W  N49  H40  single    0.890  0.020  1.040
 R6W  O50  H42  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
 R6W  H1   C4   C3   120.74  3.000
 R6W  H1   C4   C5   121.43  3.000
 R6W  C3   C4   C5   117.83  3.000
 R6W  C7   C5   C6   109.29  3.000
 R6W  C7   C5   C4   129.21  3.000
 R6W  C6   C5   C4   121.49  3.000
 R6W  C9   C6   C1   130.02  3.000
 R6W  C9   C6   C5   109.11  3.000
 R6W  C1   C6   C5   120.88  3.000
 R6W  H2   C7   C11  108.94  3.000
 R6W  H2   C7   N8   109.05  3.000
 R6W  C11  C7   N8   112.67  3.000
 R6W  H2   C7   C5   109.20  3.000
 R6W  N8   C7   C5   101.23  3.000
 R6W  C11  C7   C5   115.42  3.000
 R6W  C16  C15  C14  118.41  3.000
 R6W  C14  C15  C11  106.48  3.000
 R6W  C16  C15  C11  135.11  3.000
 R6W  H3   C17  C18  121.32  3.000
 R6W  H3   C17  C14  121.18  3.000
 R6W  C18  C17  C14  117.49  3.000
 R6W  H7   C24  H6   106.41  3.000
 R6W  H7   C24  C25  109.06  3.000
 R6W  H6   C24  C25  109.56  3.000
 R6W  H7   C24  C23  108.43  3.000
 R6W  H6   C24  C23  108.28  3.000
 R6W  C25  C24  C23  114.76  3.000
 R6W  H9   C26  H8   106.02  3.000
 R6W  H9   C26  C27  109.18  3.000
 R6W  H8   C26  C27  109.25  3.000
 R6W  H9   C26  C25  109.41  3.000
 R6W  H8   C26  C25  109.16  3.000
 R6W  C27  C26  C25  113.54  3.000
 R6W  H11  C28  H10  106.34  3.000
 R6W  H11  C28  N49  112.70  3.000
 R6W  H10  C28  N49  107.88  3.000
 R6W  H11  C28  C27  109.47  3.000
 R6W  H10  C28  C27  109.16  3.000
 R6W  N49  C28  C27  111.13  3.000
 R6W  H12  C1   C2   120.28  3.000
 R6W  H12  C1   C6   121.15  3.000
 R6W  C2   C1   C6   118.57  3.000
 R6W  H13  C2   C3   119.09  3.000
 R6W  H13  C2   C1   120.51  3.000
 R6W  C3   C2   C1   120.40  3.000
 R6W  O22  C3   C2   117.01  3.000
 R6W  C2   C3   C4   120.83  3.000
 R6W  O22  C3   C4   122.17  3.000
 R6W  H14  N8   C9   125.67  3.000
 R6W  H14  N8   C7   119.05  3.000
 R6W  C9   N8   C7   115.10  3.000
 R6W  O10  C9   N8   127.07  3.000
 R6W  O10  C9   C6   127.66  3.000
 R6W  N8   C9   C6   105.27  3.000
 R6W  C12  C11  C15  106.84  3.000
 R6W  C12  C11  C7   123.48  3.000
 R6W  C15  C11  C7   129.54  3.000
 R6W  N13  C12  C11  109.39  3.000
 R6W  C11  C12  C20  128.11  3.000
 R6W  N13  C12  C20  122.39  3.000
 R6W  H15  N13  C14  125.38  3.000
 R6W  H15  N13  C12  124.83  3.000
 R6W  C14  N13  C12  109.79  3.000
 R6W  N13  C14  C17  129.87  3.000
 R6W  N13  C14  C15  107.48  3.000
 R6W  C17  C14  C15  122.64  3.000
 R6W  H16  C16  C19  119.89  3.000
 R6W  H16  C16  C15  120.99  3.000
 R6W  C19  C16  C15  119.12  3.000
 R6W  H17  C18  C19  119.47  3.000
 R6W  H17  C18  C17  119.54  3.000
 R6W  C19  C18  C17  120.99  3.000
 R6W  H18  C19  C18  119.18  3.000
 R6W  H18  C19  C16  119.48  3.000
 R6W  C18  C19  C16  121.34  3.000
 R6W  H19  N21  C23  110.05  3.000
 R6W  H19  N21  C20  108.86  3.000
 R6W  C23  N21  C20  114.17  3.000
 R6W  H21  O22  C3   110.60  3.000
 R6W  H23  C23  H22  106.31  3.000
 R6W  H23  C23  N21  112.89  3.000
 R6W  H22  C23  N21  107.54  3.000
 R6W  H23  C23  C24  109.94  3.000
 R6W  H22  C23  C24  108.50  3.000
 R6W  N21  C23  C24  111.42  3.000
 R6W  H25  C25  H24  106.32  3.000
 R6W  H25  C25  C26  108.78  3.000
 R6W  H24  C25  C26  109.87  3.000
 R6W  H25  C25  C24  110.19  3.000
 R6W  H24  C25  C24  109.36  3.000
 R6W  C26  C25  C24  112.14  3.000
 R6W  H27  C27  H26  105.98  3.000
 R6W  H27  C27  C28  109.47  3.000
 R6W  H26  C27  C28  108.17  3.000
 R6W  H27  C27  C26  109.79  3.000
 R6W  H26  C27  C26  109.78  3.000
 R6W  C28  C27  C26  113.38  3.000
 R6W  H28  C29  C34  121.23  3.000
 R6W  H28  C29  C30  120.24  3.000
 R6W  C34  C29  C30  118.53  3.000
 R6W  H29  C30  C31  119.13  3.000
 R6W  H29  C30  C29  120.45  3.000
 R6W  C31  C30  C29  120.41  3.000
 R6W  O50  C31  C32  122.19  3.000
 R6W  O50  C31  C30  116.98  3.000
 R6W  C32  C31  C30  120.83  3.000
 R6W  H30  C32  C33  121.33  3.000
 R6W  H30  C32  C31  120.88  3.000
 R6W  C33  C32  C31  117.78  3.000
 R6W  C35  C33  C34  109.54  3.000
 R6W  C34  C33  C32  121.56  3.000
 R6W  C35  C33  C32  128.91  3.000
 R6W  C37  C34  C33  109.00  3.000
 R6W  C33  C34  C29  120.89  3.000
 R6W  C37  C34  C29  130.10  3.000
 R6W  H31  C35  C39  109.18  3.000
 R6W  H31  C35  N36  109.53  3.000
 R6W  C39  C35  N36  113.45  3.000
 R6W  H31  C35  C33  109.04  3.000
 R6W  C39  C35  C33  114.38  3.000
 R6W  N36  C35  C33  100.95  3.000
 R6W  H32  N36  C37  122.95  3.000
 R6W  H32  N36  C35  121.89  3.000
 R6W  C37  N36  C35  115.01  3.000
 R6W  O38  C37  N36  126.76  3.000
 R6W  N36  C37  C34  105.42  3.000
 R6W  O38  C37  C34  127.82  3.000
 R6W  C43  C39  C40  106.76  3.000
 R6W  C43  C39  C35  126.80  3.000
 R6W  C40  C39  C35  126.44  3.000
 R6W  C48  C40  N41  119.24  3.000
 R6W  N41  C40  C39  109.30  3.000
 R6W  C48  C40  C39  131.42  3.000
 R6W  H33  N41  C42  127.11  3.000
 R6W  H33  N41  C40  122.69  3.000
 R6W  C42  N41  C40  109.97  3.000
 R6W  C45  C42  C43  122.39  3.000
 R6W  C45  C42  N41  130.30  3.000
 R6W  C43  C42  N41  107.31  3.000
 R6W  C44  C43  C42  118.88  3.000
 R6W  C44  C43  C39  134.47  3.000
 R6W  C42  C43  C39  106.65  3.000
 R6W  H34  C44  C47  120.02  3.000
 R6W  H34  C44  C43  121.02  3.000
 R6W  C47  C44  C43  118.96  3.000
 R6W  H35  C45  C46  121.28  3.000
 R6W  H35  C45  C42  121.26  3.000
 R6W  C46  C45  C42  117.46  3.000
 R6W  H36  C46  C47  119.46  3.000
 R6W  H36  C46  C45  119.41  3.000
 R6W  C47  C46  C45  121.13  3.000
 R6W  H37  C47  C46  119.28  3.000
 R6W  H37  C47  C44  119.54  3.000
 R6W  C46  C47  C44  121.18  3.000
 R6W  H39  C48  H38  105.78  3.000
 R6W  H39  C48  N49  114.47  3.000
 R6W  H38  C48  N49  107.82  3.000
 R6W  H39  C48  C40  109.69  3.000
 R6W  H38  C48  C40  108.71  3.000
 R6W  N49  C48  C40  110.14  3.000
 R6W  H40  N49  C48  109.68  3.000
 R6W  H40  N49  C28  109.44  3.000
 R6W  C48  N49  C28  114.52  3.000
 R6W  H5   C20  H4   106.06  3.000
 R6W  H5   C20  N21  113.75  3.000
 R6W  H4   C20  N21  107.85  3.000
 R6W  H5   C20  C12  109.95  3.000
 R6W  H4   C20  C12  109.12  3.000
 R6W  N21  C20  C12  109.93  3.000
 R6W  H42  O50  C31  110.67  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
 R6W  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 R6W  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 R6W  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 R6W  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 R6W  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 R6W  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 R6W  CONST_07  C18  C19  C16  C15     0.00   0.0  0
 R6W  CONST_08  C18  C17  C14  C15     0.00   0.0  0
 R6W  CONST_09  C12  N13  C14  C15     0.00   0.0  0
 R6W  CONST_10  N13  C12  C11  C15     0.00   0.0  0
 R6W  CONST_11  C16  C19  C18  C17     0.00   0.0  0
 R6W  CONST_12  C16  C15  C14  C17     0.00   0.0  0
 R6W  CONST_13  C11  C15  C14  C17   180.00   0.0  0
 R6W  CONST_14  C12  N13  C14  C17   180.00   0.0  0
 R6W  CONST_15  C19  C16  C15  C11   180.00   0.0  0
 R6W  CONST_16  N13  C14  C15  C11     0.00   0.0  0
 R6W  CONST_17  C14  N13  C12  C11     0.00   0.0  0
 R6W  CONST_18  C16  C15  C11  C12   180.00   0.0  0
 R6W  CONST_19  C14  C15  C11  C12     0.00   0.0  0
 R6W  CONST_20  C18  C17  C14  N13   180.00   0.0  0
 R6W  CONST_21  C16  C15  C14  N13   180.00   0.0  0
 R6W  CONST_22  C19  C18  C17  C14     0.00   0.0  0
 R6W  CONST_23  C19  C16  C15  C14     0.00   0.0  0
 R6W  CONST_24  C32  C33  C34  C29     0.00   0.0  0
 R6W  CONST_25  C32  C31  C30  C29     0.00   0.0  0
 R6W  CONST_26  C33  C34  C29  C30     0.00   0.0  0
 R6W  CONST_27  C33  C32  C31  C30     0.00   0.0  0
 R6W  CONST_28  C34  C29  C30  C31     0.00   0.0  0
 R6W  CONST_29  C34  C33  C32  C31     0.00   0.0  0
 R6W  CONST_30  C42  N41  C40  C39     0.00   0.0  0
 R6W  CONST_31  N41  C42  C43  C39     0.00   0.0  0
 R6W  CONST_32  C45  C42  C43  C39   180.00   0.0  0
 R6W  CONST_33  C47  C44  C43  C39   180.00   0.0  0
 R6W  CONST_34  C42  C43  C39  C40     0.00   0.0  0
 R6W  CONST_35  C44  C43  C39  C40   180.00   0.0  0
 R6W  CONST_36  C43  C42  N41  C40     0.00   0.0  0
 R6W  CONST_37  C45  C42  N41  C40   180.00   0.0  0
 R6W  CONST_38  C43  C39  C40  N41     0.00   0.0  0
 R6W  CONST_39  C44  C43  C42  N41   180.00   0.0  0
 R6W  CONST_40  C46  C45  C42  N41   180.00   0.0  0
 R6W  CONST_41  C47  C44  C43  C42     0.00   0.0  0
 R6W  CONST_42  C47  C46  C45  C42     0.00   0.0  0
 R6W  CONST_43  C46  C45  C42  C43     0.00   0.0  0
 R6W  CONST_44  C46  C47  C44  C43     0.00   0.0  0
 R6W  CONST_45  C45  C42  C43  C44     0.00   0.0  0
 R6W  CONST_46  C45  C46  C47  C44     0.00   0.0  0
 R6W  CONST_47  C16  C15  C11  C7      0.00   0.0  0
 R6W  CONST_48  C14  C15  C11  C7    180.00   0.0  0
 R6W  CONST_49  N13  C12  C11  C7    180.00   0.0  0
 R6W  CONST_50  N41  C40  C39  C35   180.00   0.0  0
 R6W  CONST_51  C42  C43  C39  C35   180.00   0.0  0
 R6W  CONST_52  C44  C43  C39  C35     0.00   0.0  0
 R6W  CONST_53  C7   N8   C9   C6      0.00   0.0  0
 R6W  CONST_54  C35  N36  C37  C34     0.00   0.0  0
 R6W  CONST_55  O22  C3   C4   C5    180.00   0.0  0
 R6W  CONST_56  C20  C12  C11  C7      0.00   0.0  0
 R6W  CONST_57  C20  C12  C11  C15   180.00   0.0  0
 R6W  CONST_58  C14  N13  C12  C20   180.00   0.0  0
 R6W  CONST_59  O22  C3   C2   C1    180.00   0.0  0
 R6W  CONST_60  O50  C31  C30  C29   180.00   0.0  0
 R6W  CONST_61  O50  C31  C32  C33   180.00   0.0  0
 R6W  CONST_62  C48  C40  C39  C35     0.00   0.0  0
 R6W  CONST_63  C48  C40  N41  C42   180.00   0.0  0
 R6W  CONST_64  C48  C40  C39  C43   180.00   0.0  0
 R6W  CONST_65  O10  C9   N8   C7    180.00   0.0  0
 R6W  CONST_66  O38  C37  N36  C35   180.00   0.0  0
 R6W  CONST_67  H13  C2   C3   C4    180.00   0.0  0
 R6W  CONST_68  H12  C1   C6   C5    180.00   0.0  0
 R6W  CONST_69  H1   C4   C5   C6    180.00   0.0  0
 R6W  CONST_70  H18  C19  C16  C15   180.00   0.0  0
 R6W  CONST_71  H3   C17  C14  C15   180.00   0.0  0
 R6W  CONST_72  H15  N13  C14  C15   180.00   0.0  0
 R6W  CONST_73  H16  C16  C15  C11     0.00   0.0  0
 R6W  CONST_74  H17  C18  C17  C14   180.00   0.0  0
 R6W  CONST_75  H30  C32  C31  C30   180.00   0.0  0
 R6W  CONST_76  H28  C29  C30  C31   180.00   0.0  0
 R6W  CONST_77  H29  C30  C31  C32   180.00   0.0  0
 R6W  CONST_78  H33  N41  C40  C39   180.00   0.0  0
 R6W  CONST_79  H34  C44  C43  C39     0.00   0.0  0
 R6W  CONST_80  H35  C45  C42  N41     0.00   0.0  0
 R6W  CONST_81  H36  C46  C45  C42   180.00   0.0  0
 R6W  CONST_82  H37  C47  C44  C43   180.00   0.0  0
 R6W  CONST_83  H14  N8   C9   C6    180.00   0.0  0
 R6W  CONST_84  H32  N36  C37  C34   180.00   0.0  0
 R6W  Var_01    N21  C20  C12  C11   -57.32  30.0  2
 R6W  Var_02    N49  C48  C40  C39  -150.15  30.0  2
 R6W  Var_03    C40  C48  N49  C28  -164.81  30.0  3
 R6W  Var_04    C23  N21  C20  C12   168.10  30.0  3
 R6W  Var_05    C24  C23  N21  C20  -164.95  30.0  3
 R6W  Var_06    C27  C26  C25  C24   179.45  30.0  3
 R6W  Var_07    C23  C24  C25  C26   177.94  30.0  3
 R6W  Var_08    N49  C28  C27  C26   -60.59  30.0  3
 R6W  Var_09    C25  C26  C27  C28  -179.85  30.0  3
 R6W  Var_10    C25  C24  C23  N21   -64.37  30.0  3
 R6W  Var_11    C48  N49  C28  C27   173.68  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
 R6W  chir_01  C7   C5   C11  N8   negativ
 R6W  chir_02  C35  N36  C39  C33  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
 R6W  plan-1  C7   0.020
 R6W  plan-1  C15  0.020
 R6W  plan-1  C17  0.020
 R6W  plan-1  C11  0.020
 R6W  plan-1  C12  0.020
 R6W  plan-1  N13  0.020
 R6W  plan-1  C14  0.020
 R6W  plan-1  C16  0.020
 R6W  plan-1  C18  0.020
 R6W  plan-1  C19  0.020
 R6W  plan-1  H3   0.020
 R6W  plan-1  H15  0.020
 R6W  plan-1  H16  0.020
 R6W  plan-1  H17  0.020
 R6W  plan-1  H18  0.020
 R6W  plan-1  C20  0.020
 R6W  plan-2  C35  0.020
 R6W  plan-2  C39  0.020
 R6W  plan-2  C40  0.020
 R6W  plan-2  N41  0.020
 R6W  plan-2  C42  0.020
 R6W  plan-2  C43  0.020
 R6W  plan-2  C44  0.020
 R6W  plan-2  C45  0.020
 R6W  plan-2  C46  0.020
 R6W  plan-2  C47  0.020
 R6W  plan-2  C48  0.020
 R6W  plan-2  H33  0.020
 R6W  plan-2  H34  0.020
 R6W  plan-2  H35  0.020
 R6W  plan-2  H36  0.020
 R6W  plan-2  H37  0.020
 R6W  plan-3  C4   0.020
 R6W  plan-3  C5   0.020
 R6W  plan-3  C6   0.020
 R6W  plan-3  C7   0.020
 R6W  plan-3  C1   0.020
 R6W  plan-3  C2   0.020
 R6W  plan-3  C3   0.020
 R6W  plan-3  N8   0.020
 R6W  plan-3  C9   0.020
 R6W  plan-3  O10  0.020
 R6W  plan-3  O22  0.020
 R6W  plan-3  H1   0.020
 R6W  plan-3  H12  0.020
 R6W  plan-3  H13  0.020
 R6W  plan-3  H14  0.020
 R6W  plan-4  C29  0.020
 R6W  plan-4  C30  0.020
 R6W  plan-4  C31  0.020
 R6W  plan-4  C32  0.020
 R6W  plan-4  C33  0.020
 R6W  plan-4  C34  0.020
 R6W  plan-4  C35  0.020
 R6W  plan-4  N36  0.020
 R6W  plan-4  C37  0.020
 R6W  plan-4  O38  0.020
 R6W  plan-4  H28  0.020
 R6W  plan-4  H29  0.020
 R6W  plan-4  H30  0.020
 R6W  plan-4  H32  0.020
 R6W  plan-4  O50  0.020

