# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:13:48 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
#
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
 H7T  H7T  2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone  ligand  112  54  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H7T
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
 H7T  N1   N  N     0  -0.514    9.3635  -3.1923  -3.0504
 H7T  N3   N  NR5   0  -0.239   -6.5698   1.9307   0.2647
 H7T  C4   C  CR56  0   0.240    9.5659  -2.4925  -1.8564
 H7T  C5   C  CR16  0  -0.486    8.7310  -1.5228  -1.3119
 H7T  C6   C  CR6   0   0.298    9.1007  -0.9204  -0.1133
 H7T  C7   C  CH2   0  -0.170    7.2129   0.5250  -0.1275
 H7T  C8   C  CH2   0  -0.470    6.6490   1.6524   0.7133
 H7T  C10  C  CH2   0  -0.360    4.1562   2.9939   2.0179
 H7T  C13  C  CR16  0  -0.387    0.3770   2.3386   1.5687
 H7T  C15  C  CH2   0  -0.165   -2.0999   2.5188   0.2195
 H7T  C17  C  CR5   0   0.164   -4.5187   2.2017  -0.2903
 H7T  C20  C  C     0   0.549   -8.6661   1.2569  -0.7688
 H7T  C21  C  CH2   0  -0.332  -10.8638   1.8138   0.2504
 H7T  C22  C  CH2   0  -0.407  -11.6587   0.7274   0.9614
 H7T  C26  C  CH2   0  -0.273  -15.9468  -3.6326  -0.3298
 H7T  C28  C  CH2   0  -0.465  -15.6206  -4.7961   1.7639
 H7T  O    O  O2    0  -0.475    8.3818   0.0396   0.5065
 H7T  C1   C  CR5   0  -0.282   11.4180  -3.8936  -2.0590
 H7T  C11  C  CR56  0   0.056    2.7144   2.8786   1.5919
 H7T  C12  C  CR16  0  -0.314    1.6244   2.2826   2.1918
 H7T  C14  C  CR6   0   0.388    0.2349   2.9936   0.3460
 H7T  C16  C  CH2   0  -0.537   -3.2084   2.6886  -0.8058
 H7T  C18  C  CR15  0  -0.089   -5.7532   2.7925  -0.3629
 H7T  C2   C  CH3   0  -0.628   12.7676  -3.4056  -2.5921
 H7T  C23  C  CH1   0  -0.249  -12.4618  -0.1217  -0.0236
 H7T  C27  C  CH2   0  -0.464  -16.6551  -4.5749   0.6403
 H7T  C29  C  CH2   0  -0.280  -14.4531  -3.8733   1.3959
 H7T  C3   C  CR5   0   0.504   10.3850  -3.9806  -3.1784
 H7T  C30  C  CH2   0  -0.428  -11.5275  -0.6526  -1.1115
 H7T  C31  C  CH2   0  -0.311  -10.7413   0.4736  -1.7711
 H7T  C32  C  CR16  0  -0.424    1.3388   3.6114  -0.2538
 H7T  C33  C  CR56  0   0.093    2.5606   3.5416   0.3795
 H7T  C34  C  CH2   0  -0.352    3.8967   4.1227  -0.0032
 H7T  C35  C  CR6   0   0.288   10.2950  -1.2894   0.5405
 H7T  C36  C  CH2   0  -0.179   11.7248  -0.9740   2.4123
 H7T  C37  C  CH1   0  -0.279   11.8028  -0.1006   3.6238
 H7T  C38  C  CH2   0  -0.494   13.1529   0.2215   4.1869
 H7T  C39  C  CH2   0  -0.482   12.3550   1.2856   3.4979
 H7T  C40  C  CR16  0  -0.474   11.1160  -2.2641  -0.0188
 H7T  C41  C  CR56  0   0.136   10.7407  -2.8517  -1.2136
 H7T  C9   C  CH2   0  -0.277    5.3838   2.2116   0.0770
 H7T  N2   N  NR5   0  -0.430    4.8746   3.3752   0.7944
 H7T  N4   N  NT    0  -0.448  -10.0076   1.2373  -0.7736
 H7T  N5   N  NR5   0  -0.427  -15.0516  -2.8757   0.5251
 H7T  N6   N  N     0  -0.096   -5.9056   0.8727   0.6884
 H7T  N7   N  N     0  -0.328   -4.6689   1.0272   0.3642
 H7T  O2   O  O     0  -0.487   -7.9730   0.7322  -1.6253
 H7T  O3   O  O2    0  -0.474   10.5535  -0.6298   1.6940
 H7T  H8   H  HCR6  0   0.270    7.8161  -1.2506  -1.8206
 H7T  H10  H  HCH2  0   0.219    6.4748  -0.2788  -0.2383
 H7T  H9   H  HCH2  0   0.218    7.4491   0.8913  -1.1341
 H7T  H12  H  HCH2  0   0.236    6.4455   1.2834   1.7221
 H7T  H11  H  HCH2  0   0.234    7.3874   2.4533   0.8001
 H7T  H16  H  HCH2  0   0.251    4.2703   3.7742   2.7790
 H7T  H15  H  HCH2  0   0.251    4.5586   2.0753   2.4475
 H7T  H18  H  HCR6  0   0.274   -0.4650   1.8595   2.0489
 H7T  H20  H  HCH2  0   0.228   -2.3614   3.0241   1.1563
 H7T  H19  H  HCH2  0   0.228   -1.9567   1.4570   0.4429
 H7T  H26  H  HCH2  0   0.251  -11.5468   2.5182  -0.2351
 H7T  H27  H  HCH2  0   0.278  -10.2846   2.3896   0.9670
 H7T  H28  H  HCH2  0   0.224  -10.9693   0.0867   1.5218
 H7T  H29  H  HCH2  0   0.240  -12.3249   1.1975   1.6888
 H7T  H32  H  HCH2  0   0.220  -12.5056  -1.8632   1.2361
 H7T  H31  H  HCH2  0   0.224  -13.8571  -0.7669   1.4709
 H7T  H36  H  HCH2  0   0.230  -16.6291  -2.9706  -0.8679
 H7T  H39  H  HCH2  0   0.233  -16.0389  -4.5318   2.7353
 H7T  H40  H  HCH2  0   0.232  -15.2929  -5.8333   1.8289
 H7T  H17  H  HCR6  0   0.250    1.7185   1.7637   3.1382
 H7T  H22  H  HCH2  0   0.261   -3.3035   3.7413  -1.0777
 H7T  H21  H  HCH2  0   0.262   -2.9378   2.1480  -1.7175
 H7T  H23  H  HCR5  0   0.309   -6.0918   3.7229  -0.7860
 H7T  H4   H  HCH3  0   0.234   13.2233  -4.1374  -3.2615
 H7T  H3   H  HCH3  0   0.241   12.6671  -2.4636  -3.1322
 H7T  H5   H  HCH3  0   0.243   13.4595  -3.2460  -1.7638
 H7T  H30  H  HCH1  0   0.218  -13.2005   0.5329  -0.5070
 H7T  H38  H  HCH2  0   0.232  -17.5578  -4.1064   1.0338
 H7T  H37  H  HCH2  0   0.231  -16.9575  -5.5028   0.1557
 H7T  H41  H  HCH2  0   0.232  -13.9858  -3.4130   2.2681
 H7T  H42  H  HCH2  0   0.187  -13.6684  -4.4452   0.8696
 H7T  H43  H  HCH2  0   0.223  -10.8290  -1.3742  -0.6738
 H7T  H44  H  HCH2  0   0.246  -12.0888  -1.1816  -1.8846
 H7T  H45  H  HCH2  0   0.266  -10.0482   0.0829  -2.5108
 H7T  H46  H  HCH2  0   0.242  -11.4266   1.1524  -2.2890
 H7T  H47  H  HCR6  0   0.252    1.2177   4.1252  -1.2005
 H7T  H49  H  HCH2  0   0.252    4.1211   4.0605  -1.0687
 H7T  H48  H  HCH2  0   0.255    3.9277   5.1848   0.2681
 H7T  H51  H  HCH2  0   0.214   12.6165  -0.8299   1.7883
 H7T  H50  H  HCH2  0   0.226   11.6958  -2.0322   2.7006
 H7T  H52  H  HCH1  0   0.263   11.0025  -0.2413   4.3430
 H7T  H53  H  HCH2  0   0.255   13.2551   0.2679   5.2631
 H7T  H54  H  HCH2  0   0.249   14.0234  -0.1727   3.6767
 H7T  H55  H  HCH2  0   0.247   12.6820   1.6142   2.5188
 H7T  H56  H  HCH2  0   0.253   11.9095   2.0652   4.1021
 H7T  H57  H  HCR6  0   0.270   12.0399  -2.5601   0.4634
 H7T  H13  H  HCH2  0   0.235    5.6236   2.5310  -0.9398
 H7T  H14  H  HCH2  0   0.204    4.6297   1.4130  -0.0178
 H7T  N    N  NH2   0  -0.833   10.5467  -4.8314  -4.1946
 H7T  C    C  CH3   0  -0.628   11.5703  -5.2331  -1.3361
 H7T  O1   O  O2    0  -0.483   -0.9263   3.0797  -0.3380
 H7T  C19  C  CH2   0  -0.446   -7.9985   1.9941   0.3965
 H7T  C24  C  CH2   0  -0.430  -13.2213  -1.2252   0.7064
 H7T  C25  C  CH2   0  -0.259  -14.1021  -2.0690  -0.2079
 H7T  H35  H  HCH2  0   0.185  -15.3904  -4.2140  -1.0863
 H7T  H7   H  HNH2  0   0.398    9.8963  -4.8400  -4.9619
 H7T  H6   H  HNH2  0   0.404   11.3890  -5.3676  -4.3022
 H7T  H1   H  HCH3  0   0.241   10.6121  -5.6018  -0.9700
 H7T  H2   H  HCH3  0   0.234   12.0022  -5.9917  -1.9916
 H7T  H    H  HCH3  0   0.242   12.2391  -5.1211  -0.4816
 H7T  H25  H  HCH2  0   0.316   -8.2710   1.5478   1.3532
 H7T  H24  H  HCH2  0   0.315   -8.2947   3.0427   0.4267
 H7T  H33  H  HCH2  0   0.222  -14.6645  -1.4025  -0.8706
 H7T  H34  H  HCH2  0   0.186  -13.4725  -2.6993  -0.8605

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
 H7T  C    C1   single    1.530  0.020  1.530
 H7T  N    C3   single    1.335  0.020  1.335
 H7T  C3   N1   double    1.297  0.020  1.297
 H7T  C3   C1   single    1.526  0.020  1.526
 H7T  N1   C4   single    1.399  0.020  1.399
 H7T  C1   C41  single    1.503  0.020  1.503
 H7T  C1   C2   single    1.531  0.020  1.531
 H7T  C4   C41  aromatic  1.386  0.020  1.386
 H7T  C4   C5   aromatic  1.391  0.020  1.391
 H7T  C41  C40  aromatic  1.383  0.020  1.383
 H7T  C39  C37  single    1.497  0.020  1.497
 H7T  C39  C38  single    1.498  0.020  1.498
 H7T  C5   C6   aromatic  1.391  0.020  1.391
 H7T  C40  C35  aromatic  1.392  0.020  1.392
 H7T  C37  C38  single    1.498  0.020  1.498
 H7T  C37  C36  single    1.496  0.020  1.496
 H7T  C6   C35  aromatic  1.411  0.020  1.411
 H7T  C6   O    single    1.350  0.020  1.350
 H7T  C35  O3   single    1.354  0.020  1.354
 H7T  O    C7   single    1.416  0.020  1.416
 H7T  C7   C8   single    1.515  0.020  1.515
 H7T  O3   C36  single    1.416  0.020  1.416
 H7T  C8   C9   single    1.523  0.020  1.523
 H7T  C10  C11  single    1.508  0.020  1.508
 H7T  C10  N2   single    1.469  0.020  1.469
 H7T  C12  C11  aromatic  1.380  0.020  1.380
 H7T  C12  C13  aromatic  1.395  0.020  1.395
 H7T  C11  C33  aromatic  1.390  0.020  1.390
 H7T  C13  C14  aromatic  1.394  0.020  1.394
 H7T  N2   C9   single    1.459  0.020  1.459
 H7T  N2   C34  single    1.467  0.020  1.467
 H7T  C33  C34  single    1.506  0.020  1.506
 H7T  C33  C32  aromatic  1.378  0.020  1.378
 H7T  C14  C32  aromatic  1.400  0.020  1.400
 H7T  C14  O1   single    1.350  0.020  1.350
 H7T  O1   C15  single    1.415  0.020  1.415
 H7T  C15  C16  single    1.519  0.020  1.519
 H7T  C16  C17  single    1.490  0.020  1.490
 H7T  C17  C18  aromatic  1.370  0.020  1.370
 H7T  C17  N7   aromatic  1.353  0.020  1.353
 H7T  C18  N3   aromatic  1.343  0.020  1.343
 H7T  N7   N6   aromatic  1.288  0.020  1.288
 H7T  N3   N6   aromatic  1.319  0.020  1.319
 H7T  N3   C19  single    1.436  0.020  1.436
 H7T  C19  C20  single    1.532  0.020  1.532
 H7T  C20  O2   double    1.220  0.020  1.220
 H7T  C20  N4   single    1.342  0.020  1.342
 H7T  C31  N4   single    1.455  0.020  1.455
 H7T  C31  C30  single    1.524  0.020  1.524
 H7T  N4   C21  single    1.454  0.020  1.454
 H7T  C30  C23  single    1.529  0.020  1.529
 H7T  C21  C22  single    1.522  0.020  1.522
 H7T  C23  C22  single    1.528  0.020  1.528
 H7T  C23  C24  single    1.526  0.020  1.526
 H7T  C24  C25  single    1.524  0.020  1.524
 H7T  C25  N5   single    1.446  0.020  1.446
 H7T  C26  N5   single    1.451  0.020  1.451
 H7T  C26  C27  single    1.527  0.020  1.527
 H7T  N5   C29  single    1.453  0.020  1.453
 H7T  C27  C28  single    1.543  0.020  1.543
 H7T  C29  C28  single    1.533  0.020  1.533
 H7T  C5   H8   single    0.930  0.020  1.080
 H7T  C7   H10  single    0.970  0.020  1.090
 H7T  C7   H9   single    0.970  0.020  1.090
 H7T  C8   H12  single    0.970  0.020  1.090
 H7T  C8   H11  single    0.970  0.020  1.090
 H7T  C10  H16  single    0.970  0.020  1.090
 H7T  C10  H15  single    0.970  0.020  1.090
 H7T  C13  H18  single    0.930  0.020  1.080
 H7T  C15  H20  single    0.970  0.020  1.090
 H7T  C15  H19  single    0.970  0.020  1.090
 H7T  C21  H26  single    0.970  0.020  1.090
 H7T  C21  H27  single    0.970  0.020  1.090
 H7T  C22  H28  single    0.970  0.020  1.090
 H7T  C22  H29  single    0.970  0.020  1.090
 H7T  C24  H32  single    0.970  0.020  1.090
 H7T  C24  H31  single    0.970  0.020  1.090
 H7T  C26  H35  single    0.970  0.020  1.090
 H7T  C26  H36  single    0.970  0.020  1.090
 H7T  C28  H39  single    0.970  0.020  1.090
 H7T  C28  H40  single    0.970  0.020  1.090
 H7T  N    H7   single    0.860  0.020  1.020
 H7T  N    H6   single    0.860  0.020  1.020
 H7T  C    H1   single    0.970  0.020  1.090
 H7T  C    H2   single    0.970  0.020  1.090
 H7T  C    H    single    0.970  0.020  1.090
 H7T  C12  H17  single    0.930  0.020  1.080
 H7T  C16  H22  single    0.970  0.020  1.090
 H7T  C16  H21  single    0.970  0.020  1.090
 H7T  C18  H23  single    0.930  0.020  1.080
 H7T  C19  H25  single    0.970  0.020  1.090
 H7T  C19  H24  single    0.970  0.020  1.090
 H7T  C2   H4   single    0.970  0.020  1.090
 H7T  C2   H3   single    0.970  0.020  1.090
 H7T  C2   H5   single    0.970  0.020  1.090
 H7T  C23  H30  single    0.970  0.020  1.090
 H7T  C25  H33  single    0.970  0.020  1.090
 H7T  C25  H34  single    0.970  0.020  1.090
 H7T  C27  H38  single    0.970  0.020  1.090
 H7T  C27  H37  single    0.970  0.020  1.090
 H7T  C29  H41  single    0.970  0.020  1.090
 H7T  C29  H42  single    0.970  0.020  1.090
 H7T  C30  H43  single    0.970  0.020  1.090
 H7T  C30  H44  single    0.970  0.020  1.090
 H7T  C31  H45  single    0.970  0.020  1.090
 H7T  C31  H46  single    0.970  0.020  1.090
 H7T  C32  H47  single    0.930  0.020  1.080
 H7T  C34  H49  single    0.970  0.020  1.090
 H7T  C34  H48  single    0.970  0.020  1.090
 H7T  C36  H51  single    0.970  0.020  1.090
 H7T  C36  H50  single    0.970  0.020  1.090
 H7T  C37  H52  single    0.970  0.020  1.090
 H7T  C38  H53  single    0.970  0.020  1.090
 H7T  C38  H54  single    0.970  0.020  1.090
 H7T  C39  H55  single    0.970  0.020  1.090
 H7T  C39  H56  single    0.970  0.020  1.090
 H7T  C40  H57  single    0.930  0.020  1.080
 H7T  C9   H13  single    0.970  0.020  1.090
 H7T  C9   H14  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
 H7T  C3   N1   C4   105.93  3.000
 H7T  N6   N3   C19  120.45  3.000
 H7T  C19  N3   C18  128.28  3.000
 H7T  N6   N3   C18  111.01  3.000
 H7T  C41  C4   C5   120.52  3.000
 H7T  C5   C4   N1   126.60  3.000
 H7T  C41  C4   N1   112.88  3.000
 H7T  H8   C5   C6   121.39  3.000
 H7T  H8   C5   C4   119.95  3.000
 H7T  C6   C5   C4   118.66  3.000
 H7T  C35  C6   O    115.09  3.000
 H7T  O    C6   C5   124.18  3.000
 H7T  C35  C6   C5   120.73  3.000
 H7T  H9   C7   H10  107.27  3.000
 H7T  H9   C7   O    110.35  3.000
 H7T  H10  C7   O    110.46  3.000
 H7T  H9   C7   C8   109.93  3.000
 H7T  H10  C7   C8   110.54  3.000
 H7T  O    C7   C8   108.29  3.000
 H7T  H11  C8   H12  107.45  3.000
 H7T  H11  C8   C9   109.00  3.000
 H7T  H12  C8   C9   110.78  3.000
 H7T  H11  C8   C7   109.75  3.000
 H7T  H12  C8   C7   109.28  3.000
 H7T  C9   C8   C7   110.52  3.000
 H7T  H15  C10  H16  106.71  3.000
 H7T  H15  C10  N2   111.48  3.000
 H7T  H16  C10  N2   110.04  3.000
 H7T  H15  C10  C11  113.55  3.000
 H7T  H16  C10  C11  110.50  3.000
 H7T  N2   C10  C11  104.61  3.000
 H7T  H18  C13  C14  121.21  3.000
 H7T  H18  C13  C12  118.69  3.000
 H7T  C14  C13  C12  120.10  3.000
 H7T  H19  C15  H20  107.70  3.000
 H7T  H19  C15  O1   110.88  3.000
 H7T  H20  C15  O1   110.59  3.000
 H7T  H19  C15  C16  109.98  3.000
 H7T  H20  C15  C16  110.56  3.000
 H7T  O1   C15  C16  107.15  3.000
 H7T  N7   C17  C18  107.45  3.000
 H7T  N7   C17  C16  123.28  3.000
 H7T  C18  C17  C16  129.27  3.000
 H7T  O2   C20  N4   123.99  3.000
 H7T  N4   C20  C19  116.45  3.000
 H7T  O2   C20  C19  119.56  3.000
 H7T  H27  C21  H26  106.50  3.000
 H7T  H27  C21  N4   111.15  3.000
 H7T  H26  C21  N4   108.07  3.000
 H7T  H27  C21  C22  110.40  3.000
 H7T  H26  C21  C22  109.91  3.000
 H7T  N4   C21  C22  110.70  3.000
 H7T  H29  C22  H28  107.15  3.000
 H7T  H29  C22  C23  110.34  3.000
 H7T  H28  C22  C23  109.60  3.000
 H7T  H29  C22  C21  108.80  3.000
 H7T  H28  C22  C21  109.13  3.000
 H7T  C23  C22  C21  111.70  3.000
 H7T  H36  C26  H35  107.24  3.000
 H7T  H36  C26  N5   111.07  3.000
 H7T  H35  C26  N5   111.55  3.000
 H7T  H36  C26  C27  113.41  3.000
 H7T  H35  C26  C27  110.12  3.000
 H7T  N5   C26  C27  103.52  3.000
 H7T  H40  C28  H39  107.04  3.000
 H7T  H40  C28  C29  110.99  3.000
 H7T  H39  C28  C29  111.11  3.000
 H7T  H40  C28  C27  112.43  3.000
 H7T  H39  C28  C27  110.90  3.000
 H7T  C29  C28  C27  104.45  3.000
 H7T  C7   O    C6   118.55  3.000
 H7T  C41  C1   C3    98.46  3.000
 H7T  C41  C1   C2   111.85  3.000
 H7T  C3   C1   C2   111.07  3.000
 H7T  C2   C1   C    110.85  3.000
 H7T  C41  C1   C    112.71  3.000
 H7T  C3   C1   C    111.36  3.000
 H7T  C33  C11  C12  119.85  3.000
 H7T  C33  C11  C10  108.40  3.000
 H7T  C12  C11  C10  131.74  3.000
 H7T  H17  C12  C11  121.20  3.000
 H7T  H17  C12  C13  119.14  3.000
 H7T  C11  C12  C13  119.65  3.000
 H7T  O1   C14  C32  115.65  3.000
 H7T  O1   C14  C13  124.18  3.000
 H7T  C32  C14  C13  120.17  3.000
 H7T  H21  C16  H22  106.89  3.000
 H7T  H21  C16  C17  110.15  3.000
 H7T  H22  C16  C17  108.95  3.000
 H7T  H21  C16  C15  109.07  3.000
 H7T  H22  C16  C15  109.84  3.000
 H7T  C17  C16  C15  111.81  3.000
 H7T  H23  C18  C17  132.58  3.000
 H7T  H23  C18  N3   123.16  3.000
 H7T  C17  C18  N3   104.26  3.000
 H7T  H5   C2   H3   107.95  3.000
 H7T  H5   C2   H4   107.39  3.000
 H7T  H3   C2   H4   108.30  3.000
 H7T  H5   C2   C1   109.96  3.000
 H7T  H3   C2   C1   111.50  3.000
 H7T  H4   C2   C1   111.58  3.000
 H7T  H30  C23  C30  107.73  3.000
 H7T  H30  C23  C24  107.86  3.000
 H7T  C30  C23  C24  113.17  3.000
 H7T  H30  C23  C22  107.80  3.000
 H7T  C24  C23  C22  110.80  3.000
 H7T  C30  C23  C22  109.29  3.000
 H7T  H37  C27  H38  107.25  3.000
 H7T  H37  C27  C28  112.82  3.000
 H7T  H38  C27  C28  110.71  3.000
 H7T  H37  C27  C26  111.83  3.000
 H7T  H38  C27  C26  110.38  3.000
 H7T  C28  C27  C26  103.89  3.000
 H7T  H42  C29  H41  107.16  3.000
 H7T  H42  C29  N5   111.25  3.000
 H7T  H41  C29  N5   111.45  3.000
 H7T  H42  C29  C28  110.11  3.000
 H7T  H41  C29  C28  112.84  3.000
 H7T  N5   C29  C28  104.09  3.000
 H7T  C1   C3   N    120.85  3.000
 H7T  C1   C3   N1   115.23  3.000
 H7T  N    C3   N1   123.91  3.000
 H7T  H44  C30  H43  106.95  3.000
 H7T  H44  C30  C31  108.47  3.000
 H7T  H43  C30  C31  109.32  3.000
 H7T  H44  C30  C23  110.96  3.000
 H7T  H43  C30  C23  109.51  3.000
 H7T  C31  C30  C23  111.51  3.000
 H7T  H46  C31  H45  107.47  3.000
 H7T  H46  C31  N4   108.34  3.000
 H7T  H45  C31  N4   109.51  3.000
 H7T  H46  C31  C30  109.88  3.000
 H7T  H45  C31  C30  110.98  3.000
 H7T  N4   C31  C30  110.57  3.000
 H7T  H47  C32  C33  121.63  3.000
 H7T  H47  C32  C14  119.69  3.000
 H7T  C33  C32  C14  118.68  3.000
 H7T  C34  C33  C32  130.55  3.000
 H7T  C32  C33  C11  121.53  3.000
 H7T  C34  C33  C11  107.90  3.000
 H7T  H48  C34  H49  106.92  3.000
 H7T  H48  C34  N2   109.89  3.000
 H7T  H49  C34  N2   111.40  3.000
 H7T  H48  C34  C33  109.63  3.000
 H7T  H49  C34  C33  114.12  3.000
 H7T  N2   C34  C33  104.87  3.000
 H7T  O3   C35  C40  124.82  3.000
 H7T  O3   C35  C6   115.41  3.000
 H7T  C40  C35  C6   119.76  3.000
 H7T  H50  C36  H51  107.30  3.000
 H7T  H50  C36  O3   110.23  3.000
 H7T  H51  C36  O3   110.58  3.000
 H7T  H50  C36  C37  110.60  3.000
 H7T  H51  C36  C37  109.96  3.000
 H7T  O3   C36  C37  108.18  3.000
 H7T  H52  C37  C39  116.60  3.000
 H7T  H52  C37  C38  116.33  3.000
 H7T  C39  C37  C38   60.01  3.000
 H7T  H52  C37  C36  115.01  3.000
 H7T  C38  C37  C36  118.50  3.000
 H7T  C39  C37  C36  119.45  3.000
 H7T  H54  C38  H53  114.09  3.000
 H7T  H54  C38  C39  118.03  3.000
 H7T  H53  C38  C39  118.51  3.000
 H7T  H54  C38  C37  117.97  3.000
 H7T  H53  C38  C37  117.92  3.000
 H7T  C39  C38  C37   59.98  3.000
 H7T  H56  C39  H55  114.23  3.000
 H7T  H56  C39  C38  118.31  3.000
 H7T  H55  C39  C38  118.06  3.000
 H7T  H56  C39  C37  117.91  3.000
 H7T  H55  C39  C37  117.91  3.000
 H7T  C38  C39  C37   60.01  3.000
 H7T  H57  C40  C41  119.98  3.000
 H7T  H57  C40  C35  121.04  3.000
 H7T  C41  C40  C35  118.98  3.000
 H7T  C40  C41  C1   131.14  3.000
 H7T  C40  C41  C4   121.35  3.000
 H7T  C1   C41  C4   107.50  3.000
 H7T  H14  C9   H13  106.37  3.000
 H7T  H14  C9   N2   112.42  3.000
 H7T  H13  C9   N2   107.53  3.000
 H7T  H14  C9   C8   109.77  3.000
 H7T  H13  C9   C8   108.30  3.000
 H7T  N2   C9   C8   112.18  3.000
 H7T  C9   N2   C34  111.83  3.000
 H7T  C34  N2   C10  105.02  3.000
 H7T  C9   N2   C10  111.91  3.000
 H7T  C31  N4   C21  113.21  3.000
 H7T  C21  N4   C20  125.49  3.000
 H7T  C31  N4   C20  120.95  3.000
 H7T  C29  N5   C25  114.62  3.000
 H7T  C29  N5   C26  104.42  3.000
 H7T  C25  N5   C26  113.43  3.000
 H7T  N7   N6   N3   107.84  3.000
 H7T  N6   N7   C17  109.43  3.000
 H7T  C36  O3   C35  118.14  3.000
 H7T  H6   N    H7   117.13  3.000
 H7T  H6   N    C3   121.55  3.000
 H7T  H7   N    C3   120.52  3.000
 H7T  H    C    H2   107.41  3.000
 H7T  H    C    H1   108.09  3.000
 H7T  H2   C    H1   108.33  3.000
 H7T  H    C    C1   109.95  3.000
 H7T  H2   C    C1   111.35  3.000
 H7T  H1   C    C1   111.56  3.000
 H7T  C14  O1   C15  119.23  3.000
 H7T  H24  C19  H25  107.55  3.000
 H7T  H24  C19  C20  111.45  3.000
 H7T  H25  C19  C20  111.19  3.000
 H7T  H24  C19  N3   108.38  3.000
 H7T  H25  C19  N3   108.13  3.000
 H7T  C20  C19  N3   110.03  3.000
 H7T  H31  C24  H32  106.60  3.000
 H7T  H31  C24  C25  108.36  3.000
 H7T  H32  C24  C25  110.19  3.000
 H7T  H31  C24  C23  108.69  3.000
 H7T  H32  C24  C23  109.11  3.000
 H7T  C25  C24  C23  113.64  3.000
 H7T  H34  C25  H33  106.41  3.000
 H7T  H34  C25  N5   110.83  3.000
 H7T  H33  C25  N5   108.01  3.000
 H7T  H34  C25  C24  109.94  3.000
 H7T  H33  C25  C24  108.83  3.000
 H7T  N5   C25  C24  112.60  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
 H7T  CONST_01  N7   C17  C18  N3      0.00   0.0  0
 H7T  CONST_02  C17  N7   N6   N3      0.00   0.0  0
 H7T  CONST_03  C35  C40  C41  C4      0.00   0.0  0
 H7T  CONST_04  C35  C6   C5   C4      0.00   0.0  0
 H7T  CONST_05  C40  C41  C4   C5      0.00   0.0  0
 H7T  CONST_06  C40  C35  C6   C5      0.00   0.0  0
 H7T  CONST_07  C41  C4   C5   C6      0.00   0.0  0
 H7T  CONST_08  C41  C40  C35  C6      0.00   0.0  0
 H7T  CONST_09  C33  C11  C12  C13     0.00   0.0  0
 H7T  CONST_10  C33  C32  C14  C13     0.00   0.0  0
 H7T  CONST_11  N6   N3   C18  C17     0.00   0.0  0
 H7T  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 H7T  CONST_13  C14  C32  C33  C11     0.00   0.0  0
 H7T  CONST_14  C32  C33  C11  C12     0.00   0.0  0
 H7T  CONST_15  C32  C14  C13  C12     0.00   0.0  0
 H7T  CONST_16  N6   N7   C17  C18     0.00   0.0  0
 H7T  CONST_17  N7   N6   N3   C18     0.00   0.0  0
 H7T  CONST_18  C1   C3   N1   C4      0.00   0.0  0
 H7T  CONST_19  C16  C17  C18  N3    180.00   0.0  0
 H7T  CONST_20  O    C6   C5   C4    180.00   0.0  0
 H7T  CONST_21  O3   C35  C6   C5    180.00   0.0  0
 H7T  CONST_22  C19  N3   C18  C17   180.00   0.0  0
 H7T  CONST_23  C40  C35  C6   O     180.00   0.0  0
 H7T  CONST_24  O1   C14  C13  C12   180.00   0.0  0
 H7T  CONST_25  N6   N7   C17  C16   180.00   0.0  0
 H7T  CONST_26  N7   N6   N3   C19   180.00   0.0  0
 H7T  CONST_27  O1   C14  C32  C33   180.00   0.0  0
 H7T  CONST_28  O3   C35  C40  C41   180.00   0.0  0
 H7T  CONST_29  N    C3   N1   C4    180.00   0.0  0
 H7T  CONST_30  H8   C5   C4   N1      0.00   0.0  0
 H7T  CONST_31  H57  C40  C41  C4    180.00   0.0  0
 H7T  CONST_32  H17  C12  C11  C10     0.00   0.0  0
 H7T  CONST_33  H47  C32  C14  C13   180.00   0.0  0
 H7T  CONST_34  H18  C13  C12  C11   180.00   0.0  0
 H7T  CONST_35  H23  C18  N3   N6    180.00   0.0  0
 H7T  CONST_36  C19  C20  N4   C21     0.00   0.0  0
 H7T  CONST_37  O2   C20  N4   C21   180.00   0.0  0
 H7T  CONST_38  C31  N4   C20  C19   180.00   0.0  0
 H7T  CONST_39  O2   C20  N4   C31     0.00   0.0  0
 H7T  CONST_40  H7   N    C3   N1      0.00   0.0  0
 H7T  CONST_41  H6   N    C3   N1    180.00   0.0  0
 H7T  Var_01    C33  C34  N2   C10   -29.58  30.0  1
 H7T  Var_02    C30  C31  N4   C21   -58.14  30.0  1
 H7T  Var_03    C31  N4   C21  C22    57.89  30.0  1
 H7T  Var_04    C28  C29  N5   C26   -41.53  30.0  1
 H7T  Var_05    C29  C28  C27  C26     4.37  30.0  1
 H7T  Var_06    N5   C26  C27  C28   -29.19  30.0  1
 H7T  Var_07    C34  N2   C10  C11    28.99  30.0  1
 H7T  Var_08    N2   C34  C33  C11    18.96  30.0  1
 H7T  Var_09    N2   C10  C11  C12   163.61  30.0  1
 H7T  Var_10    N4   C31  C30  C23    55.71  30.0  1
 H7T  Var_11    N4   C21  C22  C23   -55.25  30.0  1
 H7T  Var_12    C29  N5   C26  C27    44.49  30.0  1
 H7T  Var_13    N5   C29  C28  C27    21.89  30.0  1
 H7T  Var_14    C38  C39  C37  C36  -107.86  30.0  1
 H7T  Var_15    H53  C38  C39  C37  -107.55  30.0  1
 H7T  Var_16    N4   C20  C19  N3   -179.95  30.0  3
 H7T  Var_17    C35  C6   O    C7    176.12  30.0  1
 H7T  Var_18    C10  N2   C9   C8    -78.05  30.0  2
 H7T  Var_19    C32  C14  O1   C15  -177.98  30.0  1
 H7T  Var_20    C18  C17  C16  C15   134.73  30.0  2
 H7T  Var_21    C18  N3   C19  C20    90.48  30.0  2
 H7T  Var_22    C26  N5   C25  C24   176.91  30.0  3
 H7T  Var_23    N5   C25  C24  C23  -165.61  30.0  3
 H7T  Var_24    C37  C36  O3   C35   179.00  30.0  3
 H7T  Var_25    C40  C35  O3   C36    -1.80  30.0  1
 H7T  Var_26    O3   C36  C37  C38  -151.65  30.0  3
 H7T  Var_27    H1   C    C1   C3    -54.59  30.0  3
 H7T  Var_28    H4   C2   C1   C3    -67.09  30.0  3
 H7T  Var_29    C8   C7   O    C6   -176.02  30.0  3
 H7T  Var_30    N2   C9   C8   C7   -175.01  30.0  3
 H7T  Var_31    O1   C15  C16  C17  -176.65  30.0  1
 H7T  Var_32    C16  C15  O1   C14  -176.37  30.0  3
 H7T  Var_33    C9   C8   C7   O    -179.86  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
 H7T  chir_01  C23  C30  C22  C24  positiv
 H7T  chir_02  C37  C39  C38  C36  both

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
 H7T  plan-1  N3   0.020
 H7T  plan-1  C17  0.020
 H7T  plan-1  C16  0.020
 H7T  plan-1  C18  0.020
 H7T  plan-1  N6   0.020
 H7T  plan-1  N7   0.020
 H7T  plan-1  H23  0.020
 H7T  plan-1  C19  0.020
 H7T  plan-2  C10  0.020
 H7T  plan-2  C13  0.020
 H7T  plan-2  C11  0.020
 H7T  plan-2  C12  0.020
 H7T  plan-2  C14  0.020
 H7T  plan-2  C32  0.020
 H7T  plan-2  C33  0.020
 H7T  plan-2  C34  0.020
 H7T  plan-2  H18  0.020
 H7T  plan-2  H17  0.020
 H7T  plan-2  H47  0.020
 H7T  plan-2  O1   0.020
 H7T  plan-3  C20  0.020
 H7T  plan-3  C21  0.020
 H7T  plan-3  C31  0.020
 H7T  plan-3  N4   0.020
 H7T  plan-3  O2   0.020
 H7T  plan-3  C19  0.020
 H7T  plan-4  N1   0.020
 H7T  plan-4  C4   0.020
 H7T  plan-4  C5   0.020
 H7T  plan-4  C6   0.020
 H7T  plan-4  O    0.020
 H7T  plan-4  C1   0.020
 H7T  plan-4  C2   0.020
 H7T  plan-4  C3   0.020
 H7T  plan-4  C35  0.020
 H7T  plan-4  C40  0.020
 H7T  plan-4  C41  0.020
 H7T  plan-4  O3   0.020
 H7T  plan-4  H8   0.020
 H7T  plan-4  H57  0.020
 H7T  plan-4  N    0.020
 H7T  plan-4  C    0.020
 H7T  plan-4  H7   0.020
 H7T  plan-4  H6   0.020

