# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 22:34:12 2021
#   Inital geometry file: a 211 line input string
#   Ligand name: 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCCCC6)C(O)=O
#
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
 70C  70C  '1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid'  ligand  88  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_70C
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
 70C  C13  C  C     0   0.587   8.0786  36.5976  24.3550
 70C  C18  C  CR16  0  -0.285  10.2050  31.7115  27.1824
 70C  C17  C  CR66  0  -0.052   9.8002  31.8899  28.5232
 70C  C16  C  CR66  0   0.040   9.0698  33.0604  28.8350
 70C  C15  C  CR16  0  -0.415   8.7429  33.9966  27.8403
 70C  C19  C  CR16  0  -0.339   9.8931  32.6250  26.2201
 70C  C20  C  CR6   0   0.372   8.7077  33.2244  30.1907
 70C  C21  C  CR16  0  -0.232   9.0503  32.3017  31.1224
 70C  C23  C  CR6   0   0.398  10.0969  30.9661  29.5777
 70C  C11  C  CH3   0  -0.661   1.9510  33.8337  27.6006
 70C  C27  C  CR6   0   0.089   6.4005  38.0709  22.1888
 70C  C1   C  CH1   0  -0.354   2.3827  34.1879  26.1781
 70C  C2   C  CH2   0  -0.161   1.5138  35.3357  25.6600
 70C  C3   C  CR6   0   0.069   3.8533  34.5296  26.0609
 70C  C4   C  CR16  0  -0.264   4.4337  35.4014  26.9763
 70C  C5   C  CR16  0  -0.319   5.7570  35.7969  26.8689
 70C  C6   C  CR6   0   0.150   6.5352  35.3355  25.8182
 70C  C7   C  CR16  0  -0.328   5.9667  34.4528  24.9081
 70C  C8   C  CR6   0   0.083   4.6437  34.0321  25.0134
 70C  C9   C  CH3   0  -0.748   4.1135  33.0485  24.0063
 70C  C10  C  CH1   0  -0.322   7.9826  35.7756  25.6460
 70C  N12  N  NH1   0  -0.699   8.9021  34.6804  25.5276
 70C  C14  C  CR6   0   0.433   9.1494  33.7970  26.5301
 70C  N22  N  N     0  -0.466   9.7320  31.1771  30.8224
 70C  O24  O  O     0  -0.472   8.5200  36.0780  23.3396
 70C  N25  N  NT    0  -0.466   7.6111  37.8602  24.3623
 70C  C26  C  CH2   0  -0.379   7.5359  38.5416  23.0812
 70C  C28  C  CR6   0   0.163   6.3894  38.2699  20.7943
 70C  C29  C  CR16  0  -0.333   5.2499  37.8607  20.1050
 70C  C30  C  CR16  0  -0.320   4.1638  37.2719  20.7313
 70C  C31  C  CR6   0   0.360   4.1933  37.0604  22.1009
 70C  C32  C  CR16  0  -0.325   5.3155  37.4673  22.8114
 70C  N33  N  NH1   0  -0.767   3.1301  36.3857  22.7116
 70C  O34  O  O2    0  -0.490   1.8057  35.6137  24.2908
 70C  C35  C  C     0   0.745   2.7267  36.5394  23.9998
 70C  O36  O  O     0  -0.477   3.1135  37.3945  24.7604
 70C  C37  C  CH3   0  -0.542   7.0829  38.5536  25.5228
 70C  C39  C  CT    0  -0.315   7.5973  38.8254  20.0259
 70C  F40  F  F     0  -0.314   8.0162  34.3270  30.5438
 70C  C41  C  C     0   0.564   7.9716  40.1643  20.6559
 70C  C42  C  CH2   0  -0.445   7.2513  39.1696  18.5564
 70C  C43  C  CH2   0  -0.443   8.4692  39.5924  17.7412
 70C  C44  C  CH2   0  -0.431   9.4960  38.4680  17.6963
 70C  C45  C  CH2   0  -0.432   9.9063  38.0369  19.0987
 70C  C46  C  CH2   0  -0.421   8.6995  37.7410  19.9902
 70C  O47  O  OH1   0  -0.581   9.2558  40.3134  20.9437
 70C  O48  O  O     0  -0.435   7.1585  41.0342  20.8546
 70C  H64  H  HCR6  0   0.253  10.7804  30.8432  26.8891
 70C  H63  H  HCR6  0   0.260   8.1786  34.8746  28.1184
 70C  H65  H  HCR6  0   0.270  10.2181  32.4627  25.1997
 70C  H66  H  HCR6  0   0.268   8.7729  32.4416  32.1618
 70C  H60  H  HCH3  0   0.245   2.5569  33.0182  27.9939
 70C  H59  H  HCH3  0   0.228   2.0399  34.6776  28.2850
 70C  H61  H  HCH3  0   0.241   0.9090  33.5118  27.6128
 70C  H49  H  HCH1  0   0.260   2.1695  33.3162  25.5551
 70C  H50  H  HCH2  0   0.236   1.6307  36.2286  26.2777
 70C  H51  H  HCH2  0   0.253   0.4633  35.0444  25.6848
 70C  H52  H  HCR6  0   0.242   3.8433  35.7956  27.7941
 70C  H53  H  HCR6  0   0.253   6.1788  36.4692  27.6071
 70C  H54  H  HCR6  0   0.240   6.5657  34.0691  24.0896
 70C  H55  H  HCH3  0   0.247   3.7880  32.1224  24.4838
 70C  H57  H  HCH3  0   0.241   3.2580  33.4396  23.4561
 70C  H56  H  HCH3  0   0.251   4.8819  32.7893  23.2796
 70C  H58  H  HCH1  0   0.293   8.2736  36.3893  26.5037
 70C  H62  H  HNH1  0   0.392   9.1217  34.3953  24.5853
 70C  H68  H  HCH2  0   0.276   8.4989  38.4502  22.5854
 70C  H67  H  HCH2  0   0.280   7.3933  39.6018  23.2975
 70C  H69  H  HCR6  0   0.256   5.1804  37.9982  19.0364
 70C  H70  H  HCR6  0   0.266   3.3032  36.9712  20.1464
 70C  H71  H  HCR6  0   0.271   5.3498  37.2756  23.8716
 70C  H72  H  HNH1  0   0.412   2.6452  35.7017  22.1508
 70C  H75  H  HCH3  0   0.259   7.5543  38.2194  26.4419
 70C  H74  H  HCH3  0   0.270   7.2980  39.6152  25.4241
 70C  H73  H  HCH3  0   0.249   6.0028  38.4316  25.6263
 70C  H76  H  HNH2  0   0.385  10.8300  29.1614  30.0709
 70C  H77  H  HNH2  0   0.394  10.7822  29.4274  28.4121
 70C  H78  H  HCH2  0   0.256   6.4663  39.9276  18.5163
 70C  H79  H  HCH2  0   0.241   6.8483  38.2724  18.0804
 70C  H80  H  HCH2  0   0.223   8.9233  40.5050  18.1404
 70C  H81  H  HCH2  0   0.240   8.1389  39.8415  16.7304
 70C  H83  H  HCH2  0   0.211   9.0610  37.6151  17.1636
 70C  H82  H  HCH2  0   0.231  10.3748  38.7746  17.1240
 70C  H84  H  HCH2  0   0.230  10.5158  37.1312  19.0465
 70C  H85  H  HCH2  0   0.226  10.5390  38.8026  19.5473
 70C  H86  H  HCH2  0   0.232   8.2067  36.8426  19.6047
 70C  H87  H  HCH2  0   0.255   9.0320  37.4761  20.9940
 70C  H1   H  HOH1  0   0.480   9.4067  41.1969  21.3147
 70C  N38  N  NH2   0  -0.834  10.8284  29.8410  29.3275

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
 70C  C44  C43  single    1.523  0.020  1.523
 70C  C44  C45  single    1.524  0.020  1.524
 70C  C43  C42  single    1.525  0.020  1.525
 70C  C42  C39  single    1.548  0.020  1.548
 70C  C45  C46  single    1.529  0.020  1.529
 70C  C46  C39  single    1.547  0.020  1.547
 70C  C29  C30  aromatic  1.385  0.020  1.385
 70C  C29  C28  aromatic  1.393  0.020  1.393
 70C  C39  C28  single    1.536  0.020  1.536
 70C  C39  C41  single    1.526  0.020  1.526
 70C  C30  C31  single    1.386  0.020  1.386
 70C  C28  C27  single    1.409  0.020  1.409
 70C  C41  O48  double    1.207  0.020  1.207
 70C  C41  O47  single    1.325  0.020  1.325
 70C  C31  N33  single    1.399  0.020  1.399
 70C  C31  C32  aromatic  1.389  0.020  1.389
 70C  C27  C32  aromatic  1.389  0.020  1.389
 70C  C27  C26  single    1.519  0.020  1.519
 70C  N33  C35  single    1.359  0.020  1.359
 70C  C26  N25  single    1.453  0.020  1.453
 70C  O24  C13  double    1.223  0.020  1.223
 70C  C9   C8   single    1.504  0.020  1.504
 70C  C35  O34  single    1.338  0.020  1.338
 70C  C35  O36  double    1.208  0.020  1.208
 70C  O34  C2   single    1.427  0.020  1.427
 70C  C13  N25  single    1.346  0.020  1.346
 70C  C13  C10  single    1.534  0.020  1.534
 70C  N25  C37  single    1.451  0.020  1.451
 70C  C7   C8   aromatic  1.392  0.020  1.392
 70C  C7   C6   aromatic  1.389  0.020  1.389
 70C  C8   C3   aromatic  1.403  0.020  1.403
 70C  C2   C1   single    1.530  0.020  1.530
 70C  N12  C10  single    1.435  0.020  1.435
 70C  N12  C14  single    1.359  0.020  1.359
 70C  C10  C6   single    1.523  0.020  1.523
 70C  C6   C5   aromatic  1.387  0.020  1.387
 70C  C3   C1   single    1.514  0.020  1.514
 70C  C3   C4   aromatic  1.391  0.020  1.391
 70C  C1   C11  single    1.528  0.020  1.528
 70C  C19  C14  aromatic  1.422  0.020  1.422
 70C  C19  C18  aromatic  1.363  0.020  1.363
 70C  C14  C15  aromatic  1.386  0.020  1.386
 70C  C5   C4   aromatic  1.385  0.020  1.385
 70C  C18  C17  aromatic  1.412  0.020  1.412
 70C  C15  C16  aromatic  1.405  0.020  1.405
 70C  C17  C16  aromatic  1.414  0.020  1.414
 70C  C17  C23  aromatic  1.433  0.020  1.433
 70C  C16  C20  aromatic  1.413  0.020  1.413
 70C  N38  C23  single    1.365  0.020  1.365
 70C  C23  N22  aromatic  1.314  0.020  1.314
 70C  C20  F40  single    1.349  0.020  1.349
 70C  C20  C21  aromatic  1.355  0.020  1.355
 70C  N22  C21  aromatic  1.349  0.020  1.349
 70C  C18  H64  single    0.930  0.020  1.080
 70C  C15  H63  single    0.930  0.020  1.080
 70C  C19  H65  single    0.930  0.020  1.080
 70C  C21  H66  single    0.930  0.020  1.080
 70C  C11  H60  single    0.970  0.020  1.090
 70C  C11  H59  single    0.970  0.020  1.090
 70C  C11  H61  single    0.970  0.020  1.090
 70C  C1   H49  single    0.970  0.020  1.090
 70C  C2   H50  single    0.970  0.020  1.090
 70C  C2   H51  single    0.970  0.020  1.090
 70C  C4   H52  single    0.930  0.020  1.080
 70C  C5   H53  single    0.930  0.020  1.080
 70C  C7   H54  single    0.930  0.020  1.080
 70C  C9   H55  single    0.970  0.020  1.090
 70C  C9   H57  single    0.970  0.020  1.090
 70C  C9   H56  single    0.970  0.020  1.090
 70C  C10  H58  single    0.970  0.020  1.090
 70C  N12  H62  single    0.890  0.020  1.040
 70C  C26  H68  single    0.970  0.020  1.090
 70C  C26  H67  single    0.970  0.020  1.090
 70C  C29  H69  single    0.930  0.020  1.080
 70C  C30  H70  single    0.930  0.020  1.080
 70C  C32  H71  single    0.930  0.020  1.080
 70C  N33  H72  single    0.860  0.020  1.020
 70C  C37  H75  single    0.970  0.020  1.090
 70C  C37  H74  single    0.970  0.020  1.090
 70C  C37  H73  single    0.970  0.020  1.090
 70C  N38  H76  single    0.890  0.020  1.040
 70C  N38  H77  single    0.890  0.020  1.040
 70C  C42  H78  single    0.970  0.020  1.090
 70C  C42  H79  single    0.970  0.020  1.090
 70C  C43  H80  single    0.970  0.020  1.090
 70C  C43  H81  single    0.970  0.020  1.090
 70C  C44  H83  single    0.970  0.020  1.090
 70C  C44  H82  single    0.970  0.020  1.090
 70C  C45  H84  single    0.970  0.020  1.090
 70C  C45  H85  single    0.970  0.020  1.090
 70C  C46  H86  single    0.970  0.020  1.090
 70C  C46  H87  single    0.970  0.020  1.090
 70C  O47  H1   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
 70C  N25  C13  O24  121.88  3.000
 70C  N25  C13  C10  118.45  3.000
 70C  O24  C13  C10  119.59  3.000
 70C  H64  C18  C19  117.91  3.000
 70C  H64  C18  C17  120.75  3.000
 70C  C19  C18  C17  121.34  3.000
 70C  C23  C17  C16  118.57  3.000
 70C  C23  C17  C18  123.91  3.000
 70C  C16  C17  C18  117.52  3.000
 70C  C20  C16  C15  122.85  3.000
 70C  C20  C16  C17  116.10  3.000
 70C  C15  C16  C17  121.04  3.000
 70C  H63  C15  C14  120.90  3.000
 70C  H63  C15  C16  118.76  3.000
 70C  C14  C15  C16  120.34  3.000
 70C  H65  C19  C14  119.06  3.000
 70C  H65  C19  C18  119.74  3.000
 70C  C14  C19  C18  121.21  3.000
 70C  F40  C20  C21  120.42  3.000
 70C  C21  C20  C16  121.05  3.000
 70C  F40  C20  C16  118.53  3.000
 70C  H66  C21  N22  116.73  3.000
 70C  H66  C21  C20  120.42  3.000
 70C  N22  C21  C20  122.85  3.000
 70C  N38  C23  N22  117.05  3.000
 70C  N22  C23  C17  122.41  3.000
 70C  N38  C23  C17  120.49  3.000
 70C  H61  C11  H59  107.42  3.000
 70C  H61  C11  H60  107.84  3.000
 70C  H59  C11  H60  107.91  3.000
 70C  H61  C11  C1   110.40  3.000
 70C  H59  C11  C1   112.45  3.000
 70C  H60  C11  C1   110.64  3.000
 70C  C32  C27  C28  119.94  3.000
 70C  C32  C27  C26  117.08  3.000
 70C  C28  C27  C26  122.94  3.000
 70C  H49  C1   C3   108.99  3.000
 70C  H49  C1   C2   107.14  3.000
 70C  C3   C1   C2   110.85  3.000
 70C  H49  C1   C11  106.91  3.000
 70C  C3   C1   C11  113.50  3.000
 70C  C2   C1   C11  109.19  3.000
 70C  H51  C2   H50  107.98  3.000
 70C  H51  C2   O34  105.72  3.000
 70C  H50  C2   O34  111.19  3.000
 70C  H51  C2   C1   109.82  3.000
 70C  H50  C2   C1   111.16  3.000
 70C  O34  C2   C1   110.78  3.000
 70C  C8   C3   C4   118.58  3.000
 70C  C4   C3   C1   119.72  3.000
 70C  C8   C3   C1   121.65  3.000
 70C  H52  C4   C5   118.39  3.000
 70C  H52  C4   C3   119.84  3.000
 70C  C5   C4   C3   121.77  3.000
 70C  H53  C5   C6   120.27  3.000
 70C  H53  C5   C4   119.74  3.000
 70C  C6   C5   C4   119.99  3.000
 70C  C10  C6   C7   119.90  3.000
 70C  C10  C6   C5   121.54  3.000
 70C  C7   C6   C5   118.56  3.000
 70C  H54  C7   C8   118.36  3.000
 70C  H54  C7   C6   119.55  3.000
 70C  C8   C7   C6   122.09  3.000
 70C  C9   C8   C7   118.81  3.000
 70C  C7   C8   C3   118.98  3.000
 70C  C9   C8   C3   122.21  3.000
 70C  H56  C9   H57  107.60  3.000
 70C  H56  C9   H55  107.48  3.000
 70C  H57  C9   H55  106.93  3.000
 70C  H56  C9   C8   110.72  3.000
 70C  H57  C9   C8   112.34  3.000
 70C  H55  C9   C8   111.53  3.000
 70C  H58  C10  N12  108.81  3.000
 70C  H58  C10  C6   109.05  3.000
 70C  N12  C10  C6   113.45  3.000
 70C  H58  C10  C13  110.04  3.000
 70C  C6   C10  C13  108.04  3.000
 70C  N12  C10  C13  107.43  3.000
 70C  H62  N12  C14  117.77  3.000
 70C  H62  N12  C10  115.61  3.000
 70C  C14  N12  C10  123.50  3.000
 70C  N12  C14  C19  118.04  3.000
 70C  C19  C14  C15  118.55  3.000
 70C  N12  C14  C15  123.39  3.000
 70C  C23  N22  C21  119.00  3.000
 70C  C37  N25  C26  117.52  3.000
 70C  C37  N25  C13  125.36  3.000
 70C  C26  N25  C13  116.93  3.000
 70C  H67  C26  H68  106.73  3.000
 70C  H67  C26  N25  106.71  3.000
 70C  H68  C26  N25  108.47  3.000
 70C  H67  C26  C27  108.65  3.000
 70C  H68  C26  C27  111.61  3.000
 70C  N25  C26  C27  114.29  3.000
 70C  C39  C28  C29  120.13  3.000
 70C  C39  C28  C27  122.71  3.000
 70C  C29  C28  C27  117.05  3.000
 70C  H69  C29  C30  116.82  3.000
 70C  H69  C29  C28  120.33  3.000
 70C  C30  C29  C28  122.85  3.000
 70C  H70  C30  C31  120.53  3.000
 70C  H70  C30  C29  119.80  3.000
 70C  C31  C30  C29  119.66  3.000
 70C  N33  C31  C32  122.12  3.000
 70C  C32  C31  C30  118.55  3.000
 70C  N33  C31  C30  119.25  3.000
 70C  H71  C32  C31  118.47  3.000
 70C  H71  C32  C27  119.56  3.000
 70C  C31  C32  C27  121.94  3.000
 70C  H72  N33  C35  117.46  3.000
 70C  H72  N33  C31  116.71  3.000
 70C  C35  N33  C31  125.79  3.000
 70C  C35  O34  C2   118.96  3.000
 70C  O36  C35  O34  124.98  3.000
 70C  O36  C35  N33  125.59  3.000
 70C  O34  C35  N33  109.41  3.000
 70C  H73  C37  H74  108.26  3.000
 70C  H73  C37  H75  108.35  3.000
 70C  H74  C37  H75  106.94  3.000
 70C  H73  C37  N25  112.49  3.000
 70C  H74  C37  N25  108.77  3.000
 70C  H75  C37  N25  111.83  3.000
 70C  C46  C39  C42  107.05  3.000
 70C  C46  C39  C41  116.73  3.000
 70C  C42  C39  C41  104.57  3.000
 70C  C41  C39  C28  107.68  3.000
 70C  C46  C39  C28  108.57  3.000
 70C  C42  C39  C28  112.31  3.000
 70C  O48  C41  O47  122.42  3.000
 70C  O47  C41  C39  115.23  3.000
 70C  O48  C41  C39  122.34  3.000
 70C  H79  C42  H78  106.79  3.000
 70C  H79  C42  C43  106.81  3.000
 70C  H78  C42  C43  111.22  3.000
 70C  H79  C42  C39  108.26  3.000
 70C  H78  C42  C39  110.47  3.000
 70C  C43  C42  C39  112.98  3.000
 70C  H81  C43  H80  105.83  3.000
 70C  H81  C43  C44  110.17  3.000
 70C  H80  C43  C44  110.28  3.000
 70C  H81  C43  C42  108.45  3.000
 70C  H80  C43  C42  111.56  3.000
 70C  C44  C43  C42  110.45  3.000
 70C  H82  C44  H83  106.45  3.000
 70C  H82  C44  C45  110.17  3.000
 70C  H83  C44  C45  109.52  3.000
 70C  H82  C44  C43  110.52  3.000
 70C  H83  C44  C43  108.75  3.000
 70C  C45  C44  C43  111.30  3.000
 70C  H85  C45  H84  106.15  3.000
 70C  H85  C45  C46  110.74  3.000
 70C  H84  C45  C46  107.91  3.000
 70C  H85  C45  C44  109.66  3.000
 70C  H84  C45  C44  109.92  3.000
 70C  C46  C45  C44  112.26  3.000
 70C  H87  C46  H86  105.20  3.000
 70C  H87  C46  C45  110.07  3.000
 70C  H86  C46  C45  107.98  3.000
 70C  H87  C46  C39  111.49  3.000
 70C  H86  C46  C39  105.23  3.000
 70C  C45  C46  C39  116.11  3.000
 70C  H1   O47  C41  109.66  3.000
 70C  H77  N38  H76  113.24  3.000
 70C  H77  N38  C23  118.77  3.000
 70C  H76  N38  C23  114.94  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
 70C  CONST_01  C15  C14  C19  C18     0.00   0.0  0
 70C  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 70C  CONST_03  C20  C16  C17  C18   180.00   0.0  0
 70C  CONST_04  N22  C23  C17  C18   180.00   0.0  0
 70C  CONST_05  C14  C19  C18  C17     0.00   0.0  0
 70C  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 70C  CONST_07  C21  C20  C16  C17     0.00   0.0  0
 70C  CONST_08  C21  N22  C23  C17     0.00   0.0  0
 70C  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 70C  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 70C  CONST_11  N22  C23  C17  C16     0.00   0.0  0
 70C  CONST_12  N22  C21  C20  C16     0.00   0.0  0
 70C  CONST_13  C23  C17  C16  C15   180.00   0.0  0
 70C  CONST_14  C21  C20  C16  C15   180.00   0.0  0
 70C  CONST_15  C23  C17  C18  C19   180.00   0.0  0
 70C  CONST_16  C14  C15  C16  C20   180.00   0.0  0
 70C  CONST_17  C23  C17  C16  C20     0.00   0.0  0
 70C  CONST_18  C23  N22  C21  C20     0.00   0.0  0
 70C  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 70C  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 70C  CONST_21  C6   C7   C8   C3      0.00   0.0  0
 70C  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 70C  CONST_23  C7   C8   C3   C4      0.00   0.0  0
 70C  CONST_24  C7   C6   C5   C4      0.00   0.0  0
 70C  CONST_25  C8   C7   C6   C5      0.00   0.0  0
 70C  CONST_26  C8   C3   C4   C5      0.00   0.0  0
 70C  CONST_27  C31  C30  C29  C28     0.00   0.0  0
 70C  CONST_28  C31  C32  C27  C28     0.00   0.0  0
 70C  CONST_29  C32  C31  C30  C29     0.00   0.0  0
 70C  CONST_30  C32  C27  C28  C29     0.00   0.0  0
 70C  CONST_31  C39  C28  C27  C26     0.00   0.0  0
 70C  CONST_32  C39  C28  C29  C30   180.00   0.0  0
 70C  CONST_33  C39  C28  C27  C32   180.00   0.0  0
 70C  CONST_34  C26  N25  C13  C10   180.00   0.0  0
 70C  CONST_36  O34  C35  N33  C31   180.00   0.0  0
 70C  CONST_38  N12  C14  C19  C18   180.00   0.0  0
 70C  CONST_39  N38  C23  C17  C18     0.00   0.0  0
 70C  CONST_40  F40  C20  C16  C17   180.00   0.0  0
 70C  CONST_41  N12  C14  C15  C16   180.00   0.0  0
 70C  CONST_42  N38  C23  C17  C16   180.00   0.0  0
 70C  CONST_43  F40  C20  C16  C15     0.00   0.0  0
 70C  CONST_44  N38  C23  N22  C21   180.00   0.0  0
 70C  CONST_45  C9   C8   C3   C1      0.00   0.0  0
 70C  CONST_46  C9   C8   C3   C4    180.00   0.0  0
 70C  CONST_47  C9   C8   C7   C6    180.00   0.0  0
 70C  CONST_48  F40  C20  C21  N22   180.00   0.0  0
 70C  CONST_49  C37  N25  C13  C10     0.00   0.0  0
 70C  CONST_50  C26  N25  C13  O24     0.00   0.0  0
 70C  CONST_51  C10  N12  C14  C15     0.00   0.0  0
 70C  CONST_52  C10  N12  C14  C19   180.00   0.0  0
 70C  CONST_53  O36  C35  N33  C31     0.00   0.0  0
 70C  CONST_54  H65  C19  C18  C17   180.00   0.0  0
 70C  CONST_55  H63  C15  C16  C17   180.00   0.0  0
 70C  CONST_56  H64  C18  C17  C16   180.00   0.0  0
 70C  CONST_57  H66  C21  C20  C16   180.00   0.0  0
 70C  CONST_58  H69  C29  C28  C27   180.00   0.0  0
 70C  CONST_59  H52  C4   C3   C1      0.00   0.0  0
 70C  CONST_60  H54  C7   C8   C3    180.00   0.0  0
 70C  CONST_61  H53  C5   C4   C3    180.00   0.0  0
 70C  CONST_62  H71  C32  C27  C26     0.00   0.0  0
 70C  CONST_63  H70  C30  C29  C28   180.00   0.0  0
 70C  CONST_65  C37  N25  C13  O24   180.00   0.0  0
 70C  CONST_66  H76  N38  C23  C17   180.00   0.0  0
 70C  CONST_68  H62  N12  C14  C15   180.00   0.0  0
 70C  CONST_69  H1   O47  C41  C39   180.00   0.0  0
 70C  Var_01    C27  C26  N25  C13    74.25  30.0  1
 70C  Var_02    N33  C35  O34  C2    162.57  30.0  1
 70C  Var_03    C28  C27  C26  N25  -159.35  30.0  1
 70C  Var_04    C44  C43  C42  C39    60.63  30.0  1
 70C  Var_05    C44  C45  C46  C39   -49.85  30.0  1
 70C  Var_06    C45  C44  C43  C42   -56.47  30.0  1
 70C  Var_07    C46  C45  C44  C43    50.89  30.0  1
 70C  Var_08    H50  C2   O34  C35    32.05  30.0  1
 70C  Var_09    H75  C37  N25  C13    30.84  30.0  3
 70C  Var_10    H55  C9   C8   C3    -60.35  30.0  2

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
 70C  chir_01  C1   C2   C3   C11  negativ
 70C  chir_02  C10  N12  C13  C6   negativ
 70C  chir_03  C39  C46  C28  C42  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
 70C  plan-1  C1   0.020
 70C  plan-1  C3   0.020
 70C  plan-1  C4   0.020
 70C  plan-1  C5   0.020
 70C  plan-1  C6   0.020
 70C  plan-1  C7   0.020
 70C  plan-1  C8   0.020
 70C  plan-1  C9   0.020
 70C  plan-1  C10  0.020
 70C  plan-1  H52  0.020
 70C  plan-1  H53  0.020
 70C  plan-1  H54  0.020
 70C  plan-2  C39  0.020
 70C  plan-2  C41  0.020
 70C  plan-2  O47  0.020
 70C  plan-2  O48  0.020
 70C  plan-2  H1   0.020
 70C  plan-3  N33  0.020
 70C  plan-3  O34  0.020
 70C  plan-3  C35  0.020
 70C  plan-3  O36  0.020
 70C  plan-4  C27  0.020
 70C  plan-4  C26  0.020
 70C  plan-4  C28  0.020
 70C  plan-4  C29  0.020
 70C  plan-4  C30  0.020
 70C  plan-4  C31  0.020
 70C  plan-4  C32  0.020
 70C  plan-4  N33  0.020
 70C  plan-4  C39  0.020
 70C  plan-4  H69  0.020
 70C  plan-4  H70  0.020
 70C  plan-4  H71  0.020
 70C  plan-5  C18  0.020
 70C  plan-5  C17  0.020
 70C  plan-5  C16  0.020
 70C  plan-5  C15  0.020
 70C  plan-5  C19  0.020
 70C  plan-5  C20  0.020
 70C  plan-5  C21  0.020
 70C  plan-5  C23  0.020
 70C  plan-5  N12  0.020
 70C  plan-5  C14  0.020
 70C  plan-5  N22  0.020
 70C  plan-5  F40  0.020
 70C  plan-5  H64  0.020
 70C  plan-5  H63  0.020
 70C  plan-5  H65  0.020
 70C  plan-5  H66  0.020
 70C  plan-5  N38  0.020
 70C  plan-6  C10  0.020
 70C  plan-6  N12  0.020
 70C  plan-6  C14  0.020
 70C  plan-6  H62  0.020
 70C  plan-7  C31  0.020
 70C  plan-7  N33  0.020
 70C  plan-7  C35  0.020
 70C  plan-7  H72  0.020
 70C  plan-8  C23  0.020
 70C  plan-8  H76  0.020
 70C  plan-8  H77  0.020
 70C  plan-8  N38  0.020
 70C  plan-9  C13  0.020
 70C  plan-9  C10  0.020
 70C  plan-9  O24  0.020
 70C  plan-9  N25  0.020
 70C  plan-9  C26  0.020
 70C  plan-9  C37  0.020

