# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 06:44:02 2021
#   Inital geometry file: a 199 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]cyclobutane-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(CCC6)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
 70D  70D  '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]cyclobutane-1-carboxylic acid'  ligand  82  46  .  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_70D
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
 70D  C13  C  C     0   0.578   7.6196  37.9556  24.1859
 70D  C18  C  CR16  0  -0.284   9.3726  33.2183  27.4677
 70D  C17  C  CR66  0  -0.053   8.8465  33.4731  28.7533
 70D  C16  C  CR66  0   0.040   8.0978  34.6602  28.9301
 70D  C15  C  CR16  0  -0.419   7.8725  35.5401  27.8588
 70D  C19  C  CR16  0  -0.340   9.1566  34.0754  26.4304
 70D  C20  C  CR6   0   0.372   7.6093  34.8981  30.2341
 70D  C21  C  CR16  0  -0.233   7.8549  34.0270  31.2429
 70D  C23  C  CR6   0   0.398   9.0373  32.6093  29.8803
 70D  C11  C  CH3   0  -0.660   1.1097  35.7765  27.1087
 70D  C27  C  CR6   0   0.074   6.1605  39.5345  21.8685
 70D  C1   C  CH1   0  -0.355   1.6700  36.0029  25.7053
 70D  C2   C  CH2   0  -0.160   0.9149  37.1590  25.0467
 70D  C3   C  C     0   0.070   3.1637  36.2501  25.6837
 70D  C4   C  C1    0  -0.264   3.7257  37.1534  26.5799
 70D  C5   C  C1    0  -0.315   5.0746  37.4659  26.5502
 70D  C6   C  C     0   0.142   5.9006  36.8809  25.6023
 70D  C7   C  C1    0  -0.331   5.3508  35.9631  24.7159
 70D  C8   C  C     0   0.085   3.9990  35.6308  24.7411
 70D  C9   C  CH3   0  -0.749   3.4829  34.6138  23.7598
 70D  C10  C  CH1   0  -0.310   7.3802  37.2313  25.5172
 70D  N12  N  NH1   0  -0.703   8.2434  36.0861  25.5353
 70D  C14  C  CR6   0   0.435   8.3953  35.2645  26.6045
 70D  N22  N  N     0  -0.466   8.5564  32.8878  31.0714
 70D  O24  O  O     0  -0.479   8.0756  37.3316  23.2379
 70D  N25  N  NT    0  -0.463   7.2653  39.2514  24.0840
 70D  C26  C  CH2   0  -0.375   7.3391  39.8545  22.7655
 70D  C28  C  CR6   0   0.133   6.1814  39.8551  20.5022
 70D  C29  C  CR16  0  -0.324   5.0518  39.5690  19.7433
 70D  C30  C  CR16  0  -0.312   3.9243  38.9802  20.2926
 70D  C31  C  CR6   0   0.352   3.9142  38.6528  21.6406
 70D  C32  C  CR16  0  -0.325   5.0379  38.9275  22.4121
 70D  N33  N  NH1   0  -0.765   2.8021  37.9993  22.1878
 70D  O34  O  O2    0  -0.489   1.3380  37.3415  23.6965
 70D  C35  C  C     0   0.743   2.3194  38.2129  23.4395
 70D  O36  O  O     0  -0.478   2.6989  39.0740  24.1969
 70D  C37  C  CH3   0  -0.542   6.6866  40.0474  25.1507
 70D  C39  C  C     0  -0.297   7.3772  40.5084  19.8457
 70D  F40  F  F     0  -0.315   6.8933  36.0185  30.4597
 70D  C41  C  C     0   0.578   7.4461  41.9740  20.2265
 70D  C42  C  C     0  -0.436   7.5050  40.3940  18.2936
 70D  C43  C  C     0  -0.448   9.0143  40.1720  18.4576
 70D  C44  C  C     0  -0.438   8.7657  39.8242  19.9327
 70D  O45  O  OH1   0  -0.584   6.2913  42.5883  20.0042
 70D  O46  O  O     0  -0.432   8.4192  42.5395  20.6599
 70D  H62  H  HCR6  0   0.253   9.9692  32.3352  27.2797
 70D  H61  H  HCR6  0   0.262   7.2869  36.4313  28.0291
 70D  H63  H  HCR6  0   0.270   9.5730  33.8554  25.4548
 70D  H64  H  HCR6  0   0.268   7.4779  34.2228  32.2411
 70D  H58  H  HCH3  0   0.245   1.6291  34.9560  27.6029
 70D  H57  H  HCH3  0   0.228   1.2003  36.6596  27.7418
 70D  H59  H  HCH3  0   0.240   0.0510  35.5188  27.0590
 70D  H47  H  HCH1  0   0.259   1.4489  35.1029  25.1273
 70D  H48  H  HCH2  0   0.235   1.0274  38.0800  25.6223
 70D  H49  H  HCH2  0   0.253  -0.1480  36.9223  24.9933
 70D  H50  H  H     0   0.242   3.0991  37.6407  27.3165
 70D  H51  H  H     0   0.255   5.4814  38.1698  27.2670
 70D  H52  H  H     0   0.241   5.9875  35.4869  23.9787
 70D  H54  H  HCH3  0   0.246   3.0142  33.7683  24.2660
 70D  H53  H  HCH3  0   0.241   2.7374  35.0359  23.0859
 70D  H55  H  HCH3  0   0.251   4.2939  34.2191  23.1496
 70D  H56  H  HCH1  0   0.297   7.6356  37.8863  26.3556
 70D  H60  H  HNH1  0   0.393   8.5530  35.7571  24.6336
 70D  H66  H  HCH2  0   0.290   8.2681  39.5424  22.2958
 70D  H65  H  HCH2  0   0.275   7.4122  40.9342  22.9090
 70D  H67  H  HCR6  0   0.259   5.0346  39.8162  18.6900
 70D  H68  H  HCR6  0   0.267   3.0611  38.7773  19.6709
 70D  H69  H  HCR6  0   0.268   5.0339  38.6356  23.4507
 70D  H70  H  HNH1  0   0.411   2.3162  37.3385  21.6010
 70D  H73  H  HCH3  0   0.263   7.0686  39.7516  26.1230
 70D  H71  H  HCH3  0   0.269   6.9648  41.0882  24.9998
 70D  H72  H  HCH3  0   0.250   5.5970  39.9837  25.1729
 70D  H75  H  HNH2  0   0.385   9.7137  30.8385  30.5432
 70D  H74  H  HNH2  0   0.394   9.8214  31.0042  28.8751
 70D  H76  H  H     0   0.256   7.1603  41.2344  17.6909
 70D  H77  H  H     0   0.253   7.0105  39.4896  17.9399
 70D  H79  H  H     0   0.242   9.4674  39.4020  17.8355
 70D  H78  H  H     0   0.238   9.5869  41.0924  18.3445
 70D  H80  H  H     0   0.250   8.6491  38.7502  20.0828
 70D  H81  H  H     0   0.249   9.4759  40.2080  20.6628
 70D  H82  H  HOH1  0   0.482   6.3687  43.5280  20.2269
 70D  N38  N  NH2   0  -0.835   9.7848  31.4730  29.7641

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
 70D  C42  C43  single    1.534  0.020  1.534
 70D  C42  C39  single    1.561  0.020  1.561
 70D  C43  C44  single    1.536  0.020  1.536
 70D  C29  C30  aromatic  1.386  0.020  1.386
 70D  C29  C28  aromatic  1.391  0.020  1.391
 70D  C39  C44  single    1.550  0.020  1.550
 70D  C39  C41  single    1.516  0.020  1.516
 70D  C39  C28  single    1.513  0.020  1.513
 70D  C30  C31  single    1.387  0.020  1.387
 70D  C41  O45  single    1.327  0.020  1.327
 70D  C41  O46  double    1.206  0.020  1.206
 70D  C28  C27  single    1.404  0.020  1.404
 70D  C31  N33  single    1.401  0.020  1.401
 70D  C31  C32  aromatic  1.390  0.020  1.390
 70D  C27  C32  aromatic  1.387  0.020  1.387
 70D  C27  C26  single    1.515  0.020  1.515
 70D  N33  C35  single    1.358  0.020  1.358
 70D  C26  N25  single    1.452  0.020  1.452
 70D  C35  O34  single    1.337  0.020  1.337
 70D  C35  O36  double    1.208  0.020  1.208
 70D  O24  C13  double    1.223  0.020  1.223
 70D  C9   C8   single    1.504  0.020  1.504
 70D  O34  C2   single    1.427  0.020  1.427
 70D  N25  C13  single    1.347  0.020  1.347
 70D  N25  C37  single    1.451  0.020  1.451
 70D  C13  C10  single    1.534  0.020  1.534
 70D  C8   C7   aromatic  1.392  0.020  1.392
 70D  C8   C3   aromatic  1.403  0.020  1.403
 70D  C7   C6   aromatic  1.389  0.020  1.389
 70D  C2   C1   single    1.530  0.020  1.530
 70D  C1   C3   single    1.514  0.020  1.514
 70D  C1   C11  single    1.528  0.020  1.528
 70D  N12  C10  single    1.434  0.020  1.434
 70D  N12  C14  single    1.357  0.020  1.357
 70D  C3   C4   aromatic  1.391  0.020  1.391
 70D  C10  C6   single    1.523  0.020  1.523
 70D  C6   C5   aromatic  1.387  0.020  1.387
 70D  C19  C14  aromatic  1.423  0.020  1.423
 70D  C19  C18  aromatic  1.363  0.020  1.363
 70D  C14  C15  aromatic  1.387  0.020  1.387
 70D  C4   C5   aromatic  1.385  0.020  1.385
 70D  C18  C17  aromatic  1.412  0.020  1.412
 70D  C15  C16  aromatic  1.404  0.020  1.404
 70D  C17  C16  aromatic  1.415  0.020  1.415
 70D  C17  C23  aromatic  1.433  0.020  1.433
 70D  C16  C20  aromatic  1.413  0.020  1.413
 70D  N38  C23  single    1.365  0.020  1.365
 70D  C23  N22  aromatic  1.314  0.020  1.314
 70D  C20  F40  single    1.349  0.020  1.349
 70D  C20  C21  aromatic  1.355  0.020  1.355
 70D  N22  C21  aromatic  1.349  0.020  1.349
 70D  C18  H62  single    0.930  0.020  1.080
 70D  C15  H61  single    0.930  0.020  1.080
 70D  C19  H63  single    0.930  0.020  1.080
 70D  C21  H64  single    0.930  0.020  1.080
 70D  C11  H58  single    0.970  0.020  1.090
 70D  C11  H57  single    0.970  0.020  1.090
 70D  C11  H59  single    0.970  0.020  1.090
 70D  C1   H47  single    0.970  0.020  1.090
 70D  C2   H48  single    0.970  0.020  1.090
 70D  C2   H49  single    0.970  0.020  1.090
 70D  C4   H50  single    0.930  0.020  1.080
 70D  C5   H51  single    0.930  0.020  1.080
 70D  C7   H52  single    0.930  0.020  1.080
 70D  C9   H54  single    0.970  0.020  1.090
 70D  C9   H53  single    0.970  0.020  1.090
 70D  C9   H55  single    0.970  0.020  1.090
 70D  C10  H56  single    0.970  0.020  1.090
 70D  N12  H60  single    0.860  0.020  1.020
 70D  C26  H66  single    0.970  0.020  1.090
 70D  C26  H65  single    0.970  0.020  1.090
 70D  C29  H67  single    0.930  0.020  1.080
 70D  C30  H68  single    0.930  0.020  1.080
 70D  C32  H69  single    0.930  0.020  1.080
 70D  N33  H70  single    0.860  0.020  1.020
 70D  C37  H73  single    0.970  0.020  1.090
 70D  C37  H71  single    0.970  0.020  1.090
 70D  C37  H72  single    0.970  0.020  1.090
 70D  N38  H75  single    0.890  0.020  1.040
 70D  N38  H74  single    0.890  0.020  1.040
 70D  C42  H76  single    0.970  0.020  1.090
 70D  C42  H77  single    0.970  0.020  1.090
 70D  C43  H79  single    0.970  0.020  1.090
 70D  C43  H78  single    0.970  0.020  1.090
 70D  C44  H80  single    0.970  0.020  1.090
 70D  C44  H81  single    0.970  0.020  1.090
 70D  O45  H82  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
 70D  N25  C13  O24  122.01  3.000
 70D  N25  C13  C10  118.59  3.000
 70D  O24  C13  C10  119.33  3.000
 70D  H62  C18  C19  117.93  3.000
 70D  H62  C18  C17  120.71  3.000
 70D  C19  C18  C17  121.36  3.000
 70D  C23  C17  C16  118.56  3.000
 70D  C23  C17  C18  123.90  3.000
 70D  C16  C17  C18  117.54  3.000
 70D  C20  C16  C15  122.89  3.000
 70D  C20  C16  C17  116.09  3.000
 70D  C15  C16  C17  121.02  3.000
 70D  H61  C15  C14  120.74  3.000
 70D  H61  C15  C16  118.93  3.000
 70D  C14  C15  C16  120.33  3.000
 70D  H63  C19  C14  119.06  3.000
 70D  H63  C19  C18  119.79  3.000
 70D  C14  C19  C18  121.15  3.000
 70D  F40  C20  C21  120.38  3.000
 70D  C21  C20  C16  121.07  3.000
 70D  F40  C20  C16  118.55  3.000
 70D  H64  C21  N22  116.76  3.000
 70D  H64  C21  C20  120.39  3.000
 70D  N22  C21  C20  122.85  3.000
 70D  N38  C23  N22  116.99  3.000
 70D  N22  C23  C17  122.44  3.000
 70D  N38  C23  C17  120.52  3.000
 70D  H59  C11  H57  107.36  3.000
 70D  H59  C11  H58  107.78  3.000
 70D  H57  C11  H58  107.87  3.000
 70D  H59  C11  C1   110.43  3.000
 70D  H57  C11  C1   112.51  3.000
 70D  H58  C11  C1   110.70  3.000
 70D  C32  C27  C28  119.57  3.000
 70D  C32  C27  C26  119.33  3.000
 70D  C28  C27  C26  121.09  3.000
 70D  H47  C1   C3   109.06  3.000
 70D  H47  C1   C2   107.16  3.000
 70D  C3   C1   C2   110.94  3.000
 70D  H47  C1   C11  106.84  3.000
 70D  C3   C1   C11  113.51  3.000
 70D  C2   C1   C11  109.05  3.000
 70D  H49  C2   H48  108.02  3.000
 70D  H49  C2   O34  105.69  3.000
 70D  H48  C2   O34  111.13  3.000
 70D  H49  C2   C1   109.77  3.000
 70D  H48  C2   C1   111.08  3.000
 70D  O34  C2   C1   110.96  3.000
 70D  C8   C3   C4   118.60  3.000
 70D  C4   C3   C1   119.69  3.000
 70D  C8   C3   C1   121.65  3.000
 70D  H50  C4   C5   118.46  3.000
 70D  H50  C4   C3   119.78  3.000
 70D  C5   C4   C3   121.75  3.000
 70D  H51  C5   C6   120.16  3.000
 70D  H51  C5   C4   119.86  3.000
 70D  C6   C5   C4   119.97  3.000
 70D  C10  C6   C7   120.05  3.000
 70D  C10  C6   C5   121.32  3.000
 70D  C7   C6   C5   118.63  3.000
 70D  H52  C7   C8   118.53  3.000
 70D  H52  C7   C6   119.44  3.000
 70D  C8   C7   C6   122.03  3.000
 70D  C9   C8   C7   118.85  3.000
 70D  C7   C8   C3   119.00  3.000
 70D  C9   C8   C3   122.15  3.000
 70D  H55  C9   H53  107.66  3.000
 70D  H55  C9   H54  107.39  3.000
 70D  H53  C9   H54  107.04  3.000
 70D  H55  C9   C8   110.80  3.000
 70D  H53  C9   C8   112.09  3.000
 70D  H54  C9   C8   111.63  3.000
 70D  H56  C10  N12  109.13  3.000
 70D  H56  C10  C6   108.77  3.000
 70D  N12  C10  C6   113.60  3.000
 70D  H56  C10  C13  110.23  3.000
 70D  C6   C10  C13  107.98  3.000
 70D  N12  C10  C13  107.10  3.000
 70D  H60  N12  C14  118.20  3.000
 70D  H60  N12  C10  115.72  3.000
 70D  C14  N12  C10  124.11  3.000
 70D  N12  C14  C19  118.00  3.000
 70D  C19  C14  C15  118.60  3.000
 70D  N12  C14  C15  123.38  3.000
 70D  C23  N22  C21  118.98  3.000
 70D  C37  N25  C26  117.39  3.000
 70D  C37  N25  C13  125.22  3.000
 70D  C26  N25  C13  117.05  3.000
 70D  H65  C26  H66  106.48  3.000
 70D  H65  C26  N25  107.15  3.000
 70D  H66  C26  N25  108.46  3.000
 70D  H65  C26  C27  109.80  3.000
 70D  H66  C26  C27  110.39  3.000
 70D  N25  C26  C27  114.23  3.000
 70D  C39  C28  C29  119.62  3.000
 70D  C39  C28  C27  122.20  3.000
 70D  C29  C28  C27  118.17  3.000
 70D  H67  C29  C30  118.04  3.000
 70D  H67  C29  C28  119.81  3.000
 70D  C30  C29  C28  122.15  3.000
 70D  H68  C30  C31  120.51  3.000
 70D  H68  C30  C29  120.05  3.000
 70D  C31  C30  C29  119.44  3.000
 70D  N33  C31  C32  121.12  3.000
 70D  C32  C31  C30  119.12  3.000
 70D  N33  C31  C30  119.70  3.000
 70D  H69  C32  C31  118.54  3.000
 70D  H69  C32  C27  119.91  3.000
 70D  C31  C32  C27  121.53  3.000
 70D  H70  N33  C35  117.90  3.000
 70D  H70  N33  C31  117.43  3.000
 70D  C35  N33  C31  124.65  3.000
 70D  C35  O34  C2   118.87  3.000
 70D  O36  C35  O34  125.07  3.000
 70D  O36  C35  N33  125.32  3.000
 70D  O34  C35  N33  109.60  3.000
 70D  H72  C37  H71  108.29  3.000
 70D  H72  C37  H73  108.49  3.000
 70D  H71  C37  H73  107.15  3.000
 70D  H72  C37  N25  112.39  3.000
 70D  H71  C37  N25  108.71  3.000
 70D  H73  C37  N25  111.62  3.000
 70D  C44  C39  C42   87.14  3.000
 70D  C44  C39  C41  111.83  3.000
 70D  C42  C39  C41  108.47  3.000
 70D  C41  C39  C28  110.15  3.000
 70D  C44  C39  C28  119.54  3.000
 70D  C42  C39  C28  117.68  3.000
 70D  O46  C41  O45  123.05  3.000
 70D  O46  C41  C39  125.47  3.000
 70D  O45  C41  C39  111.47  3.000
 70D  H77  C42  H76  108.47  3.000
 70D  H77  C42  C43  111.16  3.000
 70D  H76  C42  C43  118.79  3.000
 70D  H77  C42  C39  110.26  3.000
 70D  H76  C42  C39  117.85  3.000
 70D  C43  C42  C39   89.14  3.000
 70D  H78  C43  H79  108.62  3.000
 70D  H78  C43  C44  112.09  3.000
 70D  H79  C43  C44  117.13  3.000
 70D  H78  C43  C42  112.55  3.000
 70D  H79  C43  C42  116.79  3.000
 70D  C44  C43  C42   88.63  3.000
 70D  H81  C44  H80  108.95  3.000
 70D  H81  C44  C43  117.30  3.000
 70D  H80  C44  C43  111.87  3.000
 70D  H81  C44  C39  117.80  3.000
 70D  H80  C44  C39  110.28  3.000
 70D  C43  C44  C39   89.49  3.000
 70D  H82  O45  C41  109.94  3.000
 70D  H74  N38  H75  113.12  3.000
 70D  H74  N38  C23  118.89  3.000
 70D  H75  N38  C23  114.82  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
 70D  CONST_01  C15  C14  C19  C18     0.00   0.0  0
 70D  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 70D  CONST_03  C20  C16  C17  C18   180.00   0.0  0
 70D  CONST_04  N22  C23  C17  C18   180.00   0.0  0
 70D  CONST_05  C14  C19  C18  C17     0.00   0.0  0
 70D  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 70D  CONST_07  C21  C20  C16  C17     0.00   0.0  0
 70D  CONST_08  C21  N22  C23  C17     0.00   0.0  0
 70D  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 70D  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 70D  CONST_11  N22  C23  C17  C16     0.00   0.0  0
 70D  CONST_12  N22  C21  C20  C16     0.00   0.0  0
 70D  CONST_13  C23  C17  C16  C15   180.00   0.0  0
 70D  CONST_14  C21  C20  C16  C15   180.00   0.0  0
 70D  CONST_15  C23  C17  C18  C19   180.00   0.0  0
 70D  CONST_16  C14  C15  C16  C20   180.00   0.0  0
 70D  CONST_17  C23  C17  C16  C20     0.00   0.0  0
 70D  CONST_18  C23  N22  C21  C20     0.00   0.0  0
 70D  CONST_19  C30  C29  C28  C27     0.00   0.0  0
 70D  CONST_20  C30  C31  C32  C27     0.00   0.0  0
 70D  CONST_21  C6   C7   C8   C3      0.00   0.0  0
 70D  CONST_22  C6   C5   C4   C3      0.00   0.0  0
 70D  CONST_23  C7   C8   C3   C4      0.00   0.0  0
 70D  CONST_24  C7   C6   C5   C4      0.00   0.0  0
 70D  CONST_25  C8   C7   C6   C5      0.00   0.0  0
 70D  CONST_26  C8   C3   C4   C5      0.00   0.0  0
 70D  CONST_27  C31  C30  C29  C28     0.00   0.0  0
 70D  CONST_28  C31  C32  C27  C28     0.00   0.0  0
 70D  CONST_29  C32  C31  C30  C29     0.00   0.0  0
 70D  CONST_30  C32  C27  C28  C29     0.00   0.0  0
 70D  CONST_31  C39  C28  C27  C26     0.00   0.0  0
 70D  CONST_32  C39  C28  C29  C30   180.00   0.0  0
 70D  CONST_33  C39  C28  C27  C32   180.00   0.0  0
 70D  CONST_34  C26  N25  C13  C10   180.00   0.0  0
 70D  CONST_36  O34  C35  N33  C31   180.00   0.0  0
 70D  CONST_38  N12  C14  C19  C18   180.00   0.0  0
 70D  CONST_39  N38  C23  C17  C18     0.00   0.0  0
 70D  CONST_40  F40  C20  C16  C17   180.00   0.0  0
 70D  CONST_41  N12  C14  C15  C16   180.00   0.0  0
 70D  CONST_42  N38  C23  C17  C16   180.00   0.0  0
 70D  CONST_43  F40  C20  C16  C15     0.00   0.0  0
 70D  CONST_44  N38  C23  N22  C21   180.00   0.0  0
 70D  CONST_45  C9   C8   C3   C1      0.00   0.0  0
 70D  CONST_46  C9   C8   C3   C4    180.00   0.0  0
 70D  CONST_47  C9   C8   C7   C6    180.00   0.0  0
 70D  CONST_48  F40  C20  C21  N22   180.00   0.0  0
 70D  CONST_49  C37  N25  C13  C10     0.00   0.0  0
 70D  CONST_50  C26  N25  C13  O24     0.00   0.0  0
 70D  CONST_51  C10  N12  C14  C15     0.00   0.0  0
 70D  CONST_52  C10  N12  C14  C19   180.00   0.0  0
 70D  CONST_53  O36  C35  N33  C31     0.00   0.0  0
 70D  CONST_54  H63  C19  C18  C17   180.00   0.0  0
 70D  CONST_55  H61  C15  C16  C17   180.00   0.0  0
 70D  CONST_56  H62  C18  C17  C16   180.00   0.0  0
 70D  CONST_57  H64  C21  C20  C16   180.00   0.0  0
 70D  CONST_58  H67  C29  C28  C27   180.00   0.0  0
 70D  CONST_59  H50  C4   C3   C1      0.00   0.0  0
 70D  CONST_60  H52  C7   C8   C3    180.00   0.0  0
 70D  CONST_61  H51  C5   C4   C3    180.00   0.0  0
 70D  CONST_62  H69  C32  C27  C26     0.00   0.0  0
 70D  CONST_63  H68  C30  C29  C28   180.00   0.0  0
 70D  CONST_65  C37  N25  C13  O24   180.00   0.0  0
 70D  CONST_66  H75  N38  C23  C17   180.00   0.0  0
 70D  CONST_68  H60  N12  C14  C15   180.00   0.0  0
 70D  CONST_69  H82  O45  C41  C39   180.00   0.0  0
 70D  Var_01    C27  C26  N25  C13    80.04  30.0  1
 70D  Var_02    N33  C35  O34  C2    164.60  30.0  1
 70D  Var_03    C28  C27  C26  N25  -169.50  30.0  1
 70D  Var_04    C44  C43  C42  C39    17.82  30.0  1
 70D  Var_05    H48  C2   O34  C35    31.31  30.0  1
 70D  Var_06    H73  C37  N25  C13    33.29  30.0  3
 70D  Var_07    H54  C9   C8   C3    -57.62  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
 70D  chir_01  C1   C2   C3   C11  negativ
 70D  chir_02  C10  N12  C13  C6   negativ
 70D  chir_03  C39  C44  C42  C28  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 70D  plan-1  C1   0.020
 70D  plan-1  C3   0.020
 70D  plan-1  C4   0.020
 70D  plan-1  C5   0.020
 70D  plan-1  C6   0.020
 70D  plan-1  C7   0.020
 70D  plan-1  C8   0.020
 70D  plan-1  C9   0.020
 70D  plan-1  C10  0.020
 70D  plan-1  H50  0.020
 70D  plan-1  H51  0.020
 70D  plan-1  H52  0.020
 70D  plan-2  C39  0.020
 70D  plan-2  C41  0.020
 70D  plan-2  O45  0.020
 70D  plan-2  O46  0.020
 70D  plan-2  H82  0.020
 70D  plan-3  N33  0.020
 70D  plan-3  O34  0.020
 70D  plan-3  C35  0.020
 70D  plan-3  O36  0.020
 70D  plan-4  C27  0.020
 70D  plan-4  C26  0.020
 70D  plan-4  C28  0.020
 70D  plan-4  C29  0.020
 70D  plan-4  C30  0.020
 70D  plan-4  C31  0.020
 70D  plan-4  C32  0.020
 70D  plan-4  N33  0.020
 70D  plan-4  C39  0.020
 70D  plan-4  H67  0.020
 70D  plan-4  H68  0.020
 70D  plan-4  H69  0.020
 70D  plan-5  C18  0.020
 70D  plan-5  C17  0.020
 70D  plan-5  C16  0.020
 70D  plan-5  C15  0.020
 70D  plan-5  C19  0.020
 70D  plan-5  C20  0.020
 70D  plan-5  C21  0.020
 70D  plan-5  C23  0.020
 70D  plan-5  N12  0.020
 70D  plan-5  C14  0.020
 70D  plan-5  N22  0.020
 70D  plan-5  F40  0.020
 70D  plan-5  H62  0.020
 70D  plan-5  H61  0.020
 70D  plan-5  H63  0.020
 70D  plan-5  H64  0.020
 70D  plan-5  N38  0.020
 70D  plan-6  C10  0.020
 70D  plan-6  N12  0.020
 70D  plan-6  C14  0.020
 70D  plan-6  H60  0.020
 70D  plan-7  C31  0.020
 70D  plan-7  N33  0.020
 70D  plan-7  C35  0.020
 70D  plan-7  H70  0.020
 70D  plan-8  C23  0.020
 70D  plan-8  H75  0.020
 70D  plan-8  H74  0.020
 70D  plan-8  N38  0.020
 70D  plan-9  C13  0.020
 70D  plan-9  C10  0.020
 70D  plan-9  O24  0.020
 70D  plan-9  N25  0.020
 70D  plan-9  C26  0.020
 70D  plan-9  C37  0.020

