# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:41:01 2020
#   Inital geometry file: a 259 line input string
#   Ligand name: ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(OCCOCCOCCOC)cc7C6)cc5
#
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
 D6T  D6T  ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide  ligand  109  59  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D6T
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
 D6T  C1   C  CR16  0  -0.284    7.6059  -2.4432   1.6569
 D6T  C2   C  CR6   0  -0.113    8.6841  -1.6883   1.1862
 D6T  C3   C  CR6   0   0.408    8.4012  -0.4722   0.5109
 D6T  C4   C  CR16  0  -0.378    7.0721  -0.0822   0.3418
 D6T  C11  C  CR6   0   0.103   10.7997   2.0085  -0.9358
 D6T  C12  C  CR66  0   0.228   13.0646   1.6703  -0.9071
 D6T  C13  C  CR66  0   0.077   13.3029   2.9028  -1.5672
 D6T  C14  C  CR16  0  -0.180   12.1813   3.6886  -1.9071
 D6T  C15  C  CR16  0  -0.294   10.9261   3.2494  -1.5941
 D6T  C16  C  CR5   0   0.160    4.6487  -0.4192   0.6134
 D6T  C17  C  CR15  0  -0.080    3.4693  -1.0329   0.9612
 D6T  C18  C  CR6   0   0.351    1.1133  -0.3252   0.6195
 D6T  C19  C  CR16  0  -0.266    0.3059   0.1546  -0.4017
 D6T  C20  C  CR16  0  -0.307   -1.0695   0.0219  -0.2954
 D6T  C21  C  CR6   0   0.134   -1.6554  -0.5932   0.8081
 D6T  C22  C  CR16  0  -0.298   -0.8202  -1.0714   1.8152
 D6T  C23  C  CR16  0  -0.284    0.5560  -0.9350   1.7345
 D6T  C24  C  CH2   0  -0.536   -3.1428  -0.7799   0.8929
 D6T  C25  C  CH2   0  -0.256   -3.5429  -2.1689   0.3908
 D6T  C26  C  CH2   0  -0.315   -5.7475  -1.6610  -0.4119
 D6T  C27  C  CR6   0   0.041   -7.2111  -2.0122  -0.3694
 D6T  C28  C  CR6   0   0.060   -7.6547  -3.1877   0.2055
 D6T  C29  C  CH2   0  -0.497   -6.6759  -4.1378   0.8364
 D6T  C30  C  CH2   0  -0.296   -5.2569  -3.8524   0.3784
 D6T  C31  C  CR16  0  -0.431   -8.1338  -1.1380  -0.9558
 D6T  C32  C  CR6   0   0.321   -9.4847  -1.4244  -0.9690
 D6T  C33  C  CR6   0   0.299   -9.9405  -2.6211  -0.3757
 D6T  C34  C  CR16  0  -0.436   -9.0242  -3.4797   0.1996
 D6T  C35  C  CH3   0  -0.436  -11.7883  -3.9938   0.1775
 D6T  C36  C  CR16  0  -0.288   14.1584   0.8495  -0.5487
 D6T  C37  C  CR16  0  -0.256   15.4341   1.2468  -0.8391
 D6T  C38  C  CR16  0  -0.247   15.6734   2.4751  -1.4948
 D6T  C39  C  CR16  0  -0.313   14.6319   3.2868  -1.8528
 D6T  C40  C  CH2   0  -0.219  -10.0524   0.5848  -2.0974
 D6T  C41  C  CH2   0  -0.159  -11.2835   1.2700  -2.6289
 D6T  C42  C  CH2   0  -0.170  -13.2820   2.2991  -1.9675
 D6T  C43  C  CH2   0  -0.168  -14.1487   2.5813  -0.7677
 D6T  C44  C  CH2   0  -0.170  -14.2262   3.7480   1.2590
 D6T  C45  C  CH2   0  -0.169  -13.4185   4.6276   2.1777
 D6T  C46  C  CH3   0  -0.396  -12.4029   6.7217   2.3594
 D6T  C5   C  CR6   0   0.094    6.0234  -0.8597   0.8187
 D6T  C6   C  CR16  0  -0.339    6.2969  -2.0527   1.4850
 D6T  C7   C  C     0   0.424   10.0638  -2.1904   1.4075
 D6T  C8   C  CH2   0  -0.583   10.2547  -3.4592   2.2050
 D6T  C9   C  CH3   0  -0.657   11.7090  -3.8588   2.3803
 D6T  N1   N  NH1   0  -0.796    9.4527   0.2963   0.0347
 D6T  N2   N  N     0  -0.471   11.8165   1.2576  -0.6096
 D6T  N3   N  NR5   0  -0.390    2.5181  -0.1899   0.5239
 D6T  N4   N  N     0  -0.081    3.0613   0.8758  -0.0542
 D6T  N5   N  N     0  -0.308    4.3342   0.7438  -0.0064
 D6T  N6   N  NT    0  -0.432   -4.9613  -2.4378   0.5261
 D6T  O1   O  O     0  -0.423   11.0372  -1.6029   0.9645
 D6T  O2   O  O     0  -0.446    8.4378   2.1613  -0.8408
 D6T  O4   O  O2    0  -0.468  -10.4405  -0.6423  -1.5103
 D6T  O5   O  O2    0  -0.485  -12.1321   1.5996  -1.5609
 D6T  O6   O  O2    0  -0.485  -13.4712   3.4395   0.1145
 D6T  O7   O  O2    0  -0.484  -13.1738   5.8643   1.5580
 D6T  H1   H  HCR6  0   0.277    7.7914  -3.3724   2.1754
 D6T  H2   H  HCR6  0   0.291    6.8438   0.8362  -0.1711
 D6T  H3   H  HCR6  0   0.277   12.3250   4.6345  -2.4146
 D6T  H4   H  HCR6  0   0.276   10.0505   3.8314  -1.8420
 D6T  H5   H  HCR5  0   0.322    3.2423  -1.9690   1.4411
 D6T  H6   H  HCR6  0   0.279    0.7419   0.6223  -1.2737
 D6T  H7   H  HCR6  0   0.260   -1.6944   0.4039  -1.0935
 D6T  H8   H  HCR6  0   0.262   -1.2499  -1.5445   2.6896
 D6T  H9   H  HCR6  0   0.284    1.1799  -1.2895   2.5449
 D6T  H10  H  HCH2  0   0.249   -3.4766  -0.6708   1.9277
 D6T  H11  H  HCH2  0   0.257   -3.6371   0.0005   0.3117
 D6T  H12  H  HCH2  0   0.200   -3.2006  -2.2925  -0.6516
 D6T  H13  H  HCH2  0   0.243   -3.0041  -2.9129   0.9833
 D6T  H14  H  HCH2  0   0.209   -5.3798  -1.7999  -1.4459
 D6T  H15  H  HCH2  0   0.242   -6.7284  -4.0537   1.9264
 D6T  H16  H  HCH2  0   0.241   -4.5554  -4.4243   0.9881
 D6T  H17  H  HCR6  0   0.273   -7.7648  -0.2215  -1.3994
 D6T  H18  H  HCR6  0   0.273   -9.3531  -4.4066   0.6531
 D6T  H19  H  HCH3  0   0.259  -12.8662  -3.9635   0.0373
 D6T  H20  H  HCH3  0   0.226  -11.3998  -4.9044  -0.2867
 D6T  H21  H  HCH3  0   0.226  -11.5737  -4.0278   1.2492
 D6T  H22  H  HCR6  0   0.266   13.9567  -0.0871  -0.0447
 D6T  H23  H  HCR6  0   0.269   16.2720   0.6189  -0.5662
 D6T  H24  H  HCR6  0   0.269   16.6906   2.7721  -1.7125
 D6T  H25  H  HCR6  0   0.267   14.8139   4.2283  -2.3561
 D6T  H26  H  HCH2  0   0.232   -9.3561   0.4208  -2.9273
 D6T  H27  H  HCH2  0   0.229   -9.5503   1.2256  -1.3631
 D6T  H28  H  HCH2  0   0.214  -10.9569   2.1675  -3.1723
 D6T  H29  H  HCH2  0   0.211  -11.7916   0.6222  -3.3574
 D6T  H30  H  HCH2  0   0.209  -13.8719   1.7118  -2.6846
 D6T  H31  H  HCH2  0   0.206  -13.0125   3.2396  -2.4692
 D6T  H32  H  HCH2  0   0.208  -15.0865   3.0335  -1.1190
 D6T  H33  H  HCH2  0   0.205  -14.4177   1.6381  -0.2702
 D6T  H34  H  HCH2  0   0.207  -14.5007   2.8369   1.8089
 D6T  H35  H  HCH2  0   0.205  -15.1667   4.2493   0.9876
 D6T  H36  H  HCH2  0   0.206  -13.9814   4.7567   3.1131
 D6T  H37  H  HCH2  0   0.204  -12.4760   4.1266   2.4435
 D6T  H38  H  HCH3  0   0.203  -12.9011   6.9591   3.3073
 D6T  H39  H  HCH3  0   0.204  -11.4224   6.2913   2.5964
 D6T  H40  H  HCH3  0   0.233  -12.2477   7.6501   1.8107
 D6T  H41  H  HCR6  0   0.256    5.5005  -2.6762   1.8686
 D6T  H42  H  HCH2  0   0.274    9.7795  -3.3273   3.1816
 D6T  H43  H  HCH2  0   0.274    9.6983  -4.2661   1.7196
 D6T  H44  H  HCH3  0   0.230   12.1928  -4.0616   1.4256
 D6T  H45  H  HCH3  0   0.230   12.2829  -3.0874   2.8922
 D6T  H46  H  HCH3  0   0.237   11.7661  -4.7671   2.9792
 D6T  H47  H  HNH1  0   0.462   10.3812  -0.1026   0.1809
 D6T  H48  H  HCH2  0   0.250   -5.6335  -0.5970  -0.1917
 D6T  H49  H  HCH2  0   0.242   -6.9385  -5.1702   0.5934
 D6T  H50  H  HCH2  0   0.198   -5.1223  -4.1891  -0.6641
 D6T  O3   O  O2    0  -0.467  -11.2718  -2.8268  -0.4277
 D6T  C10  C  C     0   0.533    9.4282   1.5023  -0.5783

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
 D6T  C38  C39  aromatic  1.368  0.020  1.368
 D6T  C38  C37  aromatic  1.413  0.020  1.413
 D6T  C39  C13  aromatic  1.413  0.020  1.413
 D6T  C37  C36  aromatic  1.367  0.020  1.367
 D6T  C46  O7   single    1.404  0.020  1.404
 D6T  O7   C45  single    1.405  0.020  1.405
 D6T  C13  C14  aromatic  1.411  0.020  1.411
 D6T  C13  C12  aromatic  1.418  0.020  1.418
 D6T  C36  C12  aromatic  1.414  0.020  1.414
 D6T  C14  C15  aromatic  1.366  0.020  1.366
 D6T  C45  C44  single    1.507  0.020  1.507
 D6T  C12  N2   aromatic  1.348  0.020  1.348
 D6T  C44  O6   single    1.405  0.020  1.405
 D6T  C15  C11  aromatic  1.410  0.020  1.410
 D6T  N2   C11  aromatic  1.305  0.020  1.305
 D6T  C11  C10  single    1.505  0.020  1.505
 D6T  O6   C43  single    1.405  0.020  1.405
 D6T  C43  C42  single    1.507  0.020  1.507
 D6T  C10  O2   double    1.218  0.020  1.218
 D6T  C10  N1   single    1.353  0.020  1.353
 D6T  N1   C3   single    1.387  0.020  1.387
 D6T  C42  O5   single    1.406  0.020  1.406
 D6T  O1   C7   double    1.220  0.020  1.220
 D6T  O5   C41  single    1.403  0.020  1.403
 D6T  C3   C4   aromatic  1.395  0.020  1.395
 D6T  C3   C2   aromatic  1.420  0.020  1.420
 D6T  C7   C2   single    1.485  0.020  1.485
 D6T  C7   C8   single    1.511  0.020  1.511
 D6T  C4   C5   aromatic  1.390  0.020  1.390
 D6T  C41  C40  single    1.506  0.020  1.506
 D6T  C2   C1   aromatic  1.398  0.020  1.398
 D6T  C8   C9   single    1.518  0.020  1.518
 D6T  C40  O4   single    1.415  0.020  1.415
 D6T  O4   C32  single    1.348  0.020  1.348
 D6T  C5   C16  single    1.458  0.020  1.458
 D6T  C5   C6   aromatic  1.394  0.020  1.394
 D6T  N5   C16  aromatic  1.355  0.020  1.355
 D6T  N5   N4   aromatic  1.281  0.020  1.281
 D6T  C1   C6   aromatic  1.377  0.020  1.377
 D6T  C16  C17  aromatic  1.374  0.020  1.374
 D6T  N4   N3   aromatic  1.329  0.020  1.329
 D6T  C32  C31  aromatic  1.381  0.020  1.381
 D6T  C32  C33  aromatic  1.411  0.020  1.411
 D6T  C35  O3   single    1.412  0.020  1.412
 D6T  O3   C33  single    1.348  0.020  1.348
 D6T  C17  N3   aromatic  1.344  0.020  1.344
 D6T  C31  C27  aromatic  1.400  0.020  1.400
 D6T  N3   C18  single    1.415  0.020  1.415
 D6T  C33  C34  aromatic  1.381  0.020  1.381
 D6T  C23  C18  aromatic  1.388  0.020  1.388
 D6T  C23  C22  aromatic  1.385  0.020  1.385
 D6T  C18  C19  aromatic  1.387  0.020  1.387
 D6T  C27  C26  single    1.506  0.020  1.506
 D6T  C27  C28  aromatic  1.382  0.020  1.382
 D6T  C34  C28  aromatic  1.400  0.020  1.400
 D6T  C22  C21  aromatic  1.393  0.020  1.393
 D6T  C26  N6   single    1.450  0.020  1.450
 D6T  C28  C29  single    1.503  0.020  1.503
 D6T  C19  C20  aromatic  1.386  0.020  1.386
 D6T  C21  C20  aromatic  1.393  0.020  1.393
 D6T  C21  C24  single    1.502  0.020  1.502
 D6T  N6   C25  single    1.450  0.020  1.450
 D6T  N6   C30  single    1.453  0.020  1.453
 D6T  C25  C24  single    1.530  0.020  1.530
 D6T  C29  C30  single    1.518  0.020  1.518
 D6T  C1   H1   single    0.930  0.020  1.080
 D6T  C4   H2   single    0.930  0.020  1.080
 D6T  C14  H3   single    0.930  0.020  1.080
 D6T  C15  H4   single    0.930  0.020  1.080
 D6T  C17  H5   single    0.930  0.020  1.080
 D6T  C19  H6   single    0.930  0.020  1.080
 D6T  C20  H7   single    0.930  0.020  1.080
 D6T  C22  H8   single    0.930  0.020  1.080
 D6T  C23  H9   single    0.930  0.020  1.080
 D6T  C24  H10  single    0.970  0.020  1.090
 D6T  C24  H11  single    0.970  0.020  1.090
 D6T  C25  H12  single    0.970  0.020  1.090
 D6T  C25  H13  single    0.970  0.020  1.090
 D6T  C26  H14  single    0.970  0.020  1.090
 D6T  C29  H15  single    0.970  0.020  1.090
 D6T  C30  H16  single    0.970  0.020  1.090
 D6T  C31  H17  single    0.930  0.020  1.080
 D6T  C34  H18  single    0.930  0.020  1.080
 D6T  C35  H19  single    0.970  0.020  1.090
 D6T  C35  H20  single    0.970  0.020  1.090
 D6T  C35  H21  single    0.970  0.020  1.090
 D6T  C36  H22  single    0.930  0.020  1.080
 D6T  C37  H23  single    0.930  0.020  1.080
 D6T  C38  H24  single    0.930  0.020  1.080
 D6T  C39  H25  single    0.930  0.020  1.080
 D6T  C40  H26  single    0.970  0.020  1.090
 D6T  C40  H27  single    0.970  0.020  1.090
 D6T  C41  H28  single    0.970  0.020  1.090
 D6T  C41  H29  single    0.970  0.020  1.090
 D6T  C42  H30  single    0.970  0.020  1.090
 D6T  C42  H31  single    0.970  0.020  1.090
 D6T  C43  H32  single    0.970  0.020  1.090
 D6T  C43  H33  single    0.970  0.020  1.090
 D6T  C44  H34  single    0.970  0.020  1.090
 D6T  C44  H35  single    0.970  0.020  1.090
 D6T  C45  H36  single    0.970  0.020  1.090
 D6T  C45  H37  single    0.970  0.020  1.090
 D6T  C46  H38  single    0.970  0.020  1.090
 D6T  C46  H39  single    0.970  0.020  1.090
 D6T  C46  H40  single    0.970  0.020  1.090
 D6T  C6   H41  single    0.930  0.020  1.080
 D6T  C8   H42  single    0.970  0.020  1.090
 D6T  C8   H43  single    0.970  0.020  1.090
 D6T  C9   H44  single    0.970  0.020  1.090
 D6T  C9   H45  single    0.970  0.020  1.090
 D6T  C9   H46  single    0.970  0.020  1.090
 D6T  N1   H47  single    0.860  0.020  1.020
 D6T  C26  H48  single    0.970  0.020  1.090
 D6T  C29  H49  single    0.970  0.020  1.090
 D6T  C30  H50  single    0.970  0.020  1.090

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
 D6T  H1   C1   C6   117.85  3.000
 D6T  H1   C1   C2   119.59  3.000
 D6T  C6   C1   C2   122.56  3.000
 D6T  C7   C2   C3   123.08  3.000
 D6T  C7   C2   C1   118.94  3.000
 D6T  C3   C2   C1   117.98  3.000
 D6T  N1   C3   C4   121.72  3.000
 D6T  C4   C3   C2   119.14  3.000
 D6T  N1   C3   C2   119.14  3.000
 D6T  H2   C4   C5   118.73  3.000
 D6T  H2   C4   C3   119.88  3.000
 D6T  C5   C4   C3   121.39  3.000
 D6T  N2   C11  C15  123.57  3.000
 D6T  N2   C11  C10  117.19  3.000
 D6T  C15  C11  C10  119.24  3.000
 D6T  N2   C12  C36  118.86  3.000
 D6T  N2   C12  C13  121.63  3.000
 D6T  C36  C12  C13  119.51  3.000
 D6T  C39  C13  C14  123.21  3.000
 D6T  C14  C13  C12  117.55  3.000
 D6T  C39  C13  C12  119.24  3.000
 D6T  H3   C14  C15  120.67  3.000
 D6T  H3   C14  C13  119.59  3.000
 D6T  C15  C14  C13  119.74  3.000
 D6T  H4   C15  C14  121.26  3.000
 D6T  H4   C15  C11  120.56  3.000
 D6T  C14  C15  C11  118.17  3.000
 D6T  N5   C16  C5   122.86  3.000
 D6T  N5   C16  C17  107.45  3.000
 D6T  C5   C16  C17  129.69  3.000
 D6T  H5   C17  N3   122.77  3.000
 D6T  H5   C17  C16  133.03  3.000
 D6T  N3   C17  C16  104.18  3.000
 D6T  N3   C18  C23  119.68  3.000
 D6T  C23  C18  C19  120.64  3.000
 D6T  N3   C18  C19  119.68  3.000
 D6T  H6   C19  C20  120.23  3.000
 D6T  H6   C19  C18  120.56  3.000
 D6T  C20  C19  C18  119.20  3.000
 D6T  H7   C20  C21  119.79  3.000
 D6T  H7   C20  C19  118.83  3.000
 D6T  C21  C20  C19  121.37  3.000
 D6T  C24  C21  C22  120.69  3.000
 D6T  C24  C21  C20  121.10  3.000
 D6T  C22  C21  C20  118.18  3.000
 D6T  H8   C22  C23  118.96  3.000
 D6T  H8   C22  C21  119.72  3.000
 D6T  C23  C22  C21  121.31  3.000
 D6T  H9   C23  C22  119.78  3.000
 D6T  H9   C23  C18  120.93  3.000
 D6T  C22  C23  C18  119.28  3.000
 D6T  H11  C24  H10  107.13  3.000
 D6T  H11  C24  C25  110.85  3.000
 D6T  H10  C24  C25  108.76  3.000
 D6T  H11  C24  C21  109.25  3.000
 D6T  H10  C24  C21  110.10  3.000
 D6T  C25  C24  C21  110.70  3.000
 D6T  H13  C25  H12  106.42  3.000
 D6T  H13  C25  N6   107.78  3.000
 D6T  H12  C25  N6   111.75  3.000
 D6T  H13  C25  C24  108.13  3.000
 D6T  H12  C25  C24  109.29  3.000
 D6T  N6   C25  C24  113.17  3.000
 D6T  H48  C26  H14  106.02  3.000
 D6T  H48  C26  N6   109.56  3.000
 D6T  H14  C26  N6   110.93  3.000
 D6T  H48  C26  C27  108.83  3.000
 D6T  H14  C26  C27  108.68  3.000
 D6T  N6   C26  C27  112.58  3.000
 D6T  C31  C27  C28  119.60  3.000
 D6T  C28  C27  C26  121.48  3.000
 D6T  C31  C27  C26  118.90  3.000
 D6T  C34  C28  C29  120.45  3.000
 D6T  C29  C28  C27  120.22  3.000
 D6T  C34  C28  C27  119.32  3.000
 D6T  H49  C29  H15  106.42  3.000
 D6T  H49  C29  C30  109.58  3.000
 D6T  H15  C29  C30  109.31  3.000
 D6T  H49  C29  C28  110.33  3.000
 D6T  H15  C29  C28  109.77  3.000
 D6T  C30  C29  C28  111.30  3.000
 D6T  H50  C30  H16  106.83  3.000
 D6T  H50  C30  N6   111.61  3.000
 D6T  H16  C30  N6   108.83  3.000
 D6T  H50  C30  C29  109.97  3.000
 D6T  H16  C30  C29  109.50  3.000
 D6T  N6   C30  C29  110.04  3.000
 D6T  H17  C31  C32  120.32  3.000
 D6T  H17  C31  C27  118.39  3.000
 D6T  C32  C31  C27  121.29  3.000
 D6T  O4   C32  C33  115.57  3.000
 D6T  C33  C32  C31  119.19  3.000
 D6T  O4   C32  C31  125.24  3.000
 D6T  O3   C33  C34  125.19  3.000
 D6T  C34  C33  C32  119.21  3.000
 D6T  O3   C33  C32  115.60  3.000
 D6T  H18  C34  C33  120.33  3.000
 D6T  H18  C34  C28  118.27  3.000
 D6T  C33  C34  C28  121.39  3.000
 D6T  H21  C35  H20  108.69  3.000
 D6T  H21  C35  H19  108.77  3.000
 D6T  H20  C35  H19  108.70  3.000
 D6T  H21  C35  O3   111.96  3.000
 D6T  H20  C35  O3   112.10  3.000
 D6T  H19  C35  O3   106.51  3.000
 D6T  H22  C36  C37  121.61  3.000
 D6T  H22  C36  C12  118.44  3.000
 D6T  C37  C36  C12  119.95  3.000
 D6T  H23  C37  C38  119.37  3.000
 D6T  H23  C37  C36  120.02  3.000
 D6T  C38  C37  C36  120.61  3.000
 D6T  H24  C38  C39  120.02  3.000
 D6T  H24  C38  C37  119.43  3.000
 D6T  C39  C38  C37  120.55  3.000
 D6T  H25  C39  C38  120.63  3.000
 D6T  H25  C39  C13  119.24  3.000
 D6T  C38  C39  C13  120.14  3.000
 D6T  H27  C40  H26  107.68  3.000
 D6T  H27  C40  O4   110.78  3.000
 D6T  H26  C40  O4   111.04  3.000
 D6T  H27  C40  C41  110.17  3.000
 D6T  H26  C40  C41  108.68  3.000
 D6T  O4   C40  C41  108.48  3.000
 D6T  H29  C41  H28  106.91  3.000
 D6T  H29  C41  O5   111.30  3.000
 D6T  H28  C41  O5   111.36  3.000
 D6T  H29  C41  C40  110.10  3.000
 D6T  H28  C41  C40  107.65  3.000
 D6T  O5   C41  C40  109.43  3.000
 D6T  H31  C42  H30  106.93  3.000
 D6T  H31  C42  O5   110.92  3.000
 D6T  H30  C42  O5   111.22  3.000
 D6T  H31  C42  C43  110.13  3.000
 D6T  H30  C42  C43  108.12  3.000
 D6T  O5   C42  C43  109.47  3.000
 D6T  H33  C43  H32  106.79  3.000
 D6T  H33  C43  O6   110.96  3.000
 D6T  H32  C43  O6   111.16  3.000
 D6T  H33  C43  C42  109.90  3.000
 D6T  H32  C43  C42  108.26  3.000
 D6T  O6   C43  C42  109.69  3.000
 D6T  H35  C44  H34  106.73  3.000
 D6T  H35  C44  O6   111.01  3.000
 D6T  H34  C44  O6   111.08  3.000
 D6T  H35  C44  C45  110.04  3.000
 D6T  H34  C44  C45  108.23  3.000
 D6T  O6   C44  C45  109.68  3.000
 D6T  H37  C45  H36  106.66  3.000
 D6T  H37  C45  O7   111.00  3.000
 D6T  H36  C45  O7   111.18  3.000
 D6T  H37  C45  C44  109.92  3.000
 D6T  H36  C45  C44  108.23  3.000
 D6T  O7   C45  C44  109.78  3.000
 D6T  H40  C46  H39  108.41  3.000
 D6T  H40  C46  H38  108.39  3.000
 D6T  H39  C46  H38  107.71  3.000
 D6T  H40  C46  O7   108.12  3.000
 D6T  H39  C46  O7   112.00  3.000
 D6T  H38  C46  O7   112.09  3.000
 D6T  C6   C5   C16  120.73  3.000
 D6T  C6   C5   C4   119.66  3.000
 D6T  C16  C5   C4   119.61  3.000
 D6T  H41  C6   C5   121.23  3.000
 D6T  H41  C6   C1   119.48  3.000
 D6T  C5   C6   C1   119.28  3.000
 D6T  O1   C7   C8   119.69  3.000
 D6T  C8   C7   C2   118.69  3.000
 D6T  O1   C7   C2   121.62  3.000
 D6T  H43  C8   H42  105.31  3.000
 D6T  H43  C8   C9   110.14  3.000
 D6T  H42  C8   C9   110.17  3.000
 D6T  H43  C8   C7   108.73  3.000
 D6T  H42  C8   C7   108.37  3.000
 D6T  C9   C8   C7   113.77  3.000
 D6T  H46  C9   H45  107.72  3.000
 D6T  H46  C9   H44  107.66  3.000
 D6T  H45  C9   H44  108.04  3.000
 D6T  H46  C9   C8   109.46  3.000
 D6T  H45  C9   C8   111.87  3.000
 D6T  H44  C9   C8   111.92  3.000
 D6T  H47  N1   C10  115.44  3.000
 D6T  H47  N1   C3   115.08  3.000
 D6T  C10  N1   C3   129.48  3.000
 D6T  C12  N2   C11  119.34  3.000
 D6T  N4   N3   C18  120.81  3.000
 D6T  C18  N3   C17  128.38  3.000
 D6T  N4   N3   C17  110.81  3.000
 D6T  N5   N4   N3   107.91  3.000
 D6T  N4   N5   C16  109.65  3.000
 D6T  C30  N6   C26  110.22  3.000
 D6T  C30  N6   C25  111.73  3.000
 D6T  C26  N6   C25  111.76  3.000
 D6T  C40  O4   C32  118.38  3.000
 D6T  C42  O5   C41  113.04  3.000
 D6T  C44  O6   C43  112.73  3.000
 D6T  C46  O7   C45  112.42  3.000
 D6T  C35  O3   C33  118.08  3.000
 D6T  O2   C10  N1   126.47  3.000
 D6T  N1   C10  C11  113.01  3.000
 D6T  O2   C10  C11  120.52  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
 D6T  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 D6T  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 D6T  CONST_03  C16  C5   C6   C1    180.00   0.0  0
 D6T  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 D6T  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 D6T  CONST_06  C16  C5   C4   C3    180.00   0.0  0
 D6T  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 D6T  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 D6T  CONST_09  N5   C16  C5   C4      0.00   0.0  0
 D6T  CONST_10  C17  C16  C5   C4    180.00   0.0  0
 D6T  CONST_11  C13  C14  C15  C11     0.00   0.0  0
 D6T  CONST_12  C13  C12  N2   C11     0.00   0.0  0
 D6T  CONST_13  C36  C12  N2   C11   180.00   0.0  0
 D6T  CONST_14  C38  C39  C13  C12     0.00   0.0  0
 D6T  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 D6T  CONST_16  C38  C37  C36  C12     0.00   0.0  0
 D6T  CONST_17  C15  C11  N2   C12     0.00   0.0  0
 D6T  CONST_18  C37  C38  C39  C13     0.00   0.0  0
 D6T  CONST_19  C37  C36  C12  C13     0.00   0.0  0
 D6T  CONST_20  C38  C39  C13  C14   180.00   0.0  0
 D6T  CONST_21  C36  C12  C13  C14   180.00   0.0  0
 D6T  CONST_22  N2   C12  C13  C14     0.00   0.0  0
 D6T  CONST_23  N2   C11  C15  C14     0.00   0.0  0
 D6T  CONST_24  C39  C13  C14  C15   180.00   0.0  0
 D6T  CONST_25  N3   N4   N5   C16     0.00   0.0  0
 D6T  CONST_26  N4   N3   C17  C16     0.00   0.0  0
 D6T  CONST_27  C18  N3   C17  C16   180.00   0.0  0
 D6T  CONST_28  C6   C5   C16  C17     0.00   0.0  0
 D6T  CONST_29  N4   N5   C16  C17     0.00   0.0  0
 D6T  CONST_30  N5   N4   N3   C17     0.00   0.0  0
 D6T  CONST_33  N5   N4   N3   C18   180.00   0.0  0
 D6T  CONST_34  C21  C22  C23  C18     0.00   0.0  0
 D6T  CONST_35  C21  C20  C19  C18     0.00   0.0  0
 D6T  CONST_37  C22  C23  C18  C19     0.00   0.0  0
 D6T  CONST_38  C22  C21  C20  C19     0.00   0.0  0
 D6T  CONST_39  N3   C18  C19  C20   180.00   0.0  0
 D6T  CONST_40  C23  C18  C19  C20     0.00   0.0  0
 D6T  CONST_41  C23  C22  C21  C20     0.00   0.0  0
 D6T  CONST_42  N3   C18  C23  C22   180.00   0.0  0
 D6T  CONST_44  C33  C32  C31  C27     0.00   0.0  0
 D6T  CONST_45  C33  C34  C28  C27     0.00   0.0  0
 D6T  CONST_46  C32  C31  C27  C28     0.00   0.0  0
 D6T  CONST_47  C32  C33  C34  C28     0.00   0.0  0
 D6T  CONST_48  C34  C33  C32  C31     0.00   0.0  0
 D6T  CONST_49  C34  C28  C27  C31     0.00   0.0  0
 D6T  CONST_50  C39  C38  C37  C36     0.00   0.0  0
 D6T  CONST_51  C39  C13  C12  C36     0.00   0.0  0
 D6T  CONST_52  N2   C12  C36  C37   180.00   0.0  0
 D6T  CONST_53  N2   C12  C13  C39   180.00   0.0  0
 D6T  CONST_54  N4   N5   C16  C5    180.00   0.0  0
 D6T  CONST_55  N3   C17  C16  C5    180.00   0.0  0
 D6T  CONST_56  N5   C16  C5   C6    180.00   0.0  0
 D6T  CONST_57  N5   C16  C17  N3      0.00   0.0  0
 D6T  CONST_58  N1   C3   C2   C1    180.00   0.0  0
 D6T  CONST_59  C7   C2   C3   C4    180.00   0.0  0
 D6T  CONST_60  C14  C15  C11  C10   180.00   0.0  0
 D6T  CONST_61  C12  N2   C11  C10   180.00   0.0  0
 D6T  CONST_62  C24  C21  C20  C19   180.00   0.0  0
 D6T  CONST_63  C24  C21  C22  C23   180.00   0.0  0
 D6T  CONST_64  O4   C32  C31  C27   180.00   0.0  0
 D6T  CONST_65  O3   C33  C34  C28   180.00   0.0  0
 D6T  CONST_66  O3   C33  C32  C31   180.00   0.0  0
 D6T  CONST_67  O4   C32  C33  C34   180.00   0.0  0
 D6T  CONST_68  N1   C3   C4   C5    180.00   0.0  0
 D6T  CONST_69  C7   C2   C1   C6    180.00   0.0  0
 D6T  CONST_70  H2   C4   C3   C2    180.00   0.0  0
 D6T  CONST_71  H41  C6   C1   C2    180.00   0.0  0
 D6T  CONST_72  H1   C1   C2   C3    180.00   0.0  0
 D6T  CONST_73  H3   C14  C15  C11   180.00   0.0  0
 D6T  CONST_74  H25  C39  C13  C12   180.00   0.0  0
 D6T  CONST_75  H23  C37  C36  C12   180.00   0.0  0
 D6T  CONST_76  H24  C38  C39  C13   180.00   0.0  0
 D6T  CONST_77  H4   C15  C14  C13   180.00   0.0  0
 D6T  CONST_78  H22  C36  C12  C13   180.00   0.0  0
 D6T  CONST_79  H5   C17  N3   C18     0.00   0.0  0
 D6T  CONST_80  H8   C22  C23  C18   180.00   0.0  0
 D6T  CONST_81  H7   C20  C19  C18   180.00   0.0  0
 D6T  CONST_82  H9   C23  C18  C19   180.00   0.0  0
 D6T  CONST_83  H6   C19  C20  C21   180.00   0.0  0
 D6T  CONST_84  H17  C31  C27  C26     0.00   0.0  0
 D6T  CONST_85  H18  C34  C28  C27   180.00   0.0  0
 D6T  CONST_86  C11  C10  N1   C3    180.00   0.0  0
 D6T  CONST_87  C10  N1   C3   C2    180.00   0.0  0
 D6T  CONST_88  C10  N1   C3   C4      0.00   0.0  0
 D6T  CONST_89  H47  N1   C3   C2      0.00   0.0  0
 D6T  CONST_90  O2   C10  N1   C3      0.00   0.0  0
 D6T  Var_01    C29  C30  N6   C26   -68.06  30.0  1
 D6T  Var_02    C30  N6   C26  C27    50.19  30.0  1
 D6T  Var_03    C30  C29  C28  C27   -17.35  30.0  1
 D6T  Var_04    N6   C26  C27  C28   -17.38  30.0  1
 D6T  Var_05    N6   C30  C29  C28    49.81  30.0  1
 D6T  Var_06    O1   C7   C2   C1    176.60  30.0  2
 D6T  Var_07    O2   C10  C11  C15    -0.76  30.0  2
 D6T  Var_08    C25  C24  C21  C20    94.90  30.0  2
 D6T  Var_09    N6   C25  C24  C21   176.41  30.0  1
 D6T  Var_10    C26  N6   C25  C24    70.99  30.0  3
 D6T  Var_11    C9   C8   C7   C2   -179.13  30.0  3
 D6T  Var_12    C41  C40  O4   C32   179.91  30.0  1
 D6T  Var_13    H19  C35  O3   C33   179.29  30.0  3
 D6T  Var_14    C43  C42  O5   C41   178.62  30.0  1
 D6T  Var_15    C45  C44  O6   C43   177.94  30.0  2
 D6T  Var_16    O5   C41  C40  O4     64.62  30.0  2
 D6T  Var_17    O6   C43  C42  O5     64.34  30.0  2
 D6T  Var_18    O7   C45  C44  O6     65.07  30.0  2
 D6T  Var_19    H28  C41  O5   C42    58.42  30.0  3
 D6T  Var_20    H32  C43  O6   C44    60.17  30.0  3
 D6T  Var_21    H38  C46  O7   C45   -61.16  30.0  3
 D6T  Var_22    H36  C45  O7   C46    61.30  30.0  3
 D6T  Var_23    H44  C9   C8   C7    -61.84  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
 D6T  plan-1  C16  0.020
 D6T  plan-1  C17  0.020
 D6T  plan-1  C18  0.020
 D6T  plan-1  C5   0.020
 D6T  plan-1  N3   0.020
 D6T  plan-1  N4   0.020
 D6T  plan-1  N5   0.020
 D6T  plan-1  H5   0.020
 D6T  plan-2  C1   0.020
 D6T  plan-2  C2   0.020
 D6T  plan-2  C3   0.020
 D6T  plan-2  C4   0.020
 D6T  plan-2  C16  0.020
 D6T  plan-2  C5   0.020
 D6T  plan-2  C6   0.020
 D6T  plan-2  C7   0.020
 D6T  plan-2  N1   0.020
 D6T  plan-2  H1   0.020
 D6T  plan-2  H2   0.020
 D6T  plan-2  H41  0.020
 D6T  plan-3  C26  0.020
 D6T  plan-3  C27  0.020
 D6T  plan-3  C28  0.020
 D6T  plan-3  C29  0.020
 D6T  plan-3  C31  0.020
 D6T  plan-3  C32  0.020
 D6T  plan-3  C33  0.020
 D6T  plan-3  C34  0.020
 D6T  plan-3  O4   0.020
 D6T  plan-3  H17  0.020
 D6T  plan-3  H18  0.020
 D6T  plan-3  O3   0.020
 D6T  plan-4  C18  0.020
 D6T  plan-4  C19  0.020
 D6T  plan-4  C20  0.020
 D6T  plan-4  C21  0.020
 D6T  plan-4  C22  0.020
 D6T  plan-4  C23  0.020
 D6T  plan-4  C24  0.020
 D6T  plan-4  N3   0.020
 D6T  plan-4  H6   0.020
 D6T  plan-4  H7   0.020
 D6T  plan-4  H8   0.020
 D6T  plan-4  H9   0.020
 D6T  plan-5  C11  0.020
 D6T  plan-5  C12  0.020
 D6T  plan-5  C13  0.020
 D6T  plan-5  C14  0.020
 D6T  plan-5  C15  0.020
 D6T  plan-5  C36  0.020
 D6T  plan-5  C37  0.020
 D6T  plan-5  C38  0.020
 D6T  plan-5  C39  0.020
 D6T  plan-5  N2   0.020
 D6T  plan-5  H3   0.020
 D6T  plan-5  H4   0.020
 D6T  plan-5  H22  0.020
 D6T  plan-5  H23  0.020
 D6T  plan-5  H24  0.020
 D6T  plan-5  H25  0.020
 D6T  plan-5  C10  0.020
 D6T  plan-6  C3   0.020
 D6T  plan-6  C11  0.020
 D6T  plan-6  N1   0.020
 D6T  plan-6  O2   0.020
 D6T  plan-6  H47  0.020
 D6T  plan-6  C10  0.020
 D6T  plan-7  C2   0.020
 D6T  plan-7  C7   0.020
 D6T  plan-7  C8   0.020
 D6T  plan-7  O1   0.020

