# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 05:39:17 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1
#
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
 7DK  7DK  'methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  70  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7DK
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
 7DK  C13  C   C1    0  -0.227    4.6028  -0.3921   0.1664
 7DK  C18  C   CH1   0  -0.143    0.4870   2.1656   0.7723
 7DK  C15  C   C     0   0.583    2.4726   0.7522   0.5336
 7DK  C19  C   CR5   0   0.483   -0.5215   1.3037   0.0704
 7DK  C20  C   CH2   0  -0.469    0.2004   3.6691   0.6520
 7DK  C21  C   CR6   0  -0.012   -3.6181  -0.3938  -0.3001
 7DK  C22  C   CR16  0  -0.321   -3.8502  -1.7193  -0.6515
 7DK  C23  C   CR16  0  -0.315   -5.1035  -2.3058  -0.5787
 7DK  C24  C   CR6   0   0.378   -6.1785  -1.5499  -0.1135
 7DK  C34  C   CH2   0  -0.487   -3.6020   4.3226   1.2737
 7DK  C33  C   CH2   0  -0.440   -2.3234   4.1728   0.4520
 7DK  C2   C   CR16  0  -0.262    8.1536  -1.6007  -0.2455
 7DK  C3   C   CR16  0  -0.225    8.5459  -0.9417  -1.3970
 7DK  C4   C   CR6   0  -0.013    7.6460  -0.0850  -2.0128
 7DK  C5   C   CR16  0  -0.279    6.3729   0.1089  -1.5081
 7DK  C6   C   CR6   0   0.138    5.9604  -0.5567  -0.3542
 7DK  C7   C   CR6   0   0.306    6.8789  -1.4108   0.2619
 7DK  N8   N   NR5   0  -0.409    6.5215  -2.0982   1.4460
 7DK  C9   C   CR15  0   0.151    6.5292  -3.4103   1.7040
 7DK  N10  N   N     0  -0.324    6.1619  -3.5801   2.9448
 7DK  N11  N   N     0  -0.117    5.9349  -2.3574   3.4320
 7DK  N12  N   N     0  -0.077    6.1471  -1.4626   2.5549
 7DK  C14  C   C1    0  -0.394    3.8533   0.6967  -0.0050
 7DK  O16  O   O     0  -0.478    1.9615  -0.1641   1.1611
 7DK  N17  N   NH1   0  -0.690    1.8176   1.8994   0.2675
 7DK  C25  C   CR16  0  -0.383   -5.9649  -0.2212   0.2545
 7DK  C26  C   CR6   0   0.312   -4.7103   0.3594   0.1556
 7DK  N27  N   NR15  0  -0.600   -0.3468   0.8397  -1.1822
 7DK  C28  C   CR15  0  -0.108   -1.4551   0.1251  -1.5291
 7DK  C29  C   CR5   0   0.124   -2.2825   0.1914  -0.4422
 7DK  N30  N   N     0  -0.484   -1.6815   0.9278   0.5491
 7DK  N31  N   NH1   0  -0.767   -4.5240   1.7080   0.5072
 7DK  C32  C   CH2   0  -0.435   -1.0920   4.0995   1.3496
 7DK  C35  C   CH2   0  -0.555   -4.8904   4.1343   0.4851
 7DK  C36  C   C     0   0.516   -5.2829   2.7363   0.0448
 7DK  N37  N   NH1   0  -0.774   -7.4816  -2.0254   0.0317
 7DK  C38  C   C     0   0.748   -7.9668  -3.2609  -0.2566
 7DK  O39  O   O2    0  -0.477   -9.2654  -3.3044   0.0366
 7DK  O40  O   O     0  -0.492   -7.3387  -4.1906  -0.7095
 7DK  C41  C   CH3   0  -0.418   -9.9453  -4.5313  -0.2150
 7DK  O42  O   O     0  -0.485   -6.2586   2.5663  -0.6668
 7DK  H47  H   H     0   0.274    4.1790  -1.2220   0.7210
 7DK  H50  H   HCH1  0   0.277    0.4483   1.9030   1.8337
 7DK  H51  H   HCH2  0   0.258    1.0483   4.1847   1.1094
 7DK  H52  H   HCH2  0   0.242    0.1895   3.9634  -0.4022
 7DK  H53  H   HCR6  0   0.253   -3.0171  -2.3201  -0.9950
 7DK  H54  H   HCR6  0   0.280   -5.2231  -3.3369  -0.8667
 7DK  H64  H   HCH2  0   0.227   -3.5861   3.6377   2.1286
 7DK  H63  H   HCH2  0   0.256   -3.6199   5.3206   1.7184
 7DK  H62  H   HCH2  0   0.227   -2.3780   3.2885  -0.1852
 7DK  H61  H   HCH2  0   0.234   -2.2328   5.0211  -0.2332
 7DK  H43  H   HCR6  0   0.303    8.8485  -2.2558   0.2626
 7DK  H44  H   HCR6  0   0.299    9.5385  -1.0898  -1.7979
 7DK  H45  H   HCR6  0   0.294    5.6830   0.7558  -2.0317
 7DK  H46  H   HCR5  0   0.337    6.7860  -4.1716   0.9864
 7DK  H48  H   H     0   0.284    4.2344   1.5696  -0.5237
 7DK  H49  H   HNH1  0   0.414    2.2953   2.6385  -0.2241
 7DK  H55  H   HCR6  0   0.276   -6.7936   0.3620   0.6338
 7DK  H56  H   HNR5  0   0.418    0.4630   0.9866  -1.7648
 7DK  H57  H   HCR5  0   0.290   -1.5632  -0.3459  -2.4914
 7DK  H58  H   HNH1  0   0.427   -3.6417   1.9176   0.9533
 7DK  H59  H   HCH2  0   0.225   -1.2925   3.4124   2.1775
 7DK  H60  H   HCH2  0   0.239   -0.9386   5.0783   1.8100
 7DK  H66  H   HCH2  0   0.279   -5.7362   4.5005   1.0745
 7DK  H65  H   HCH2  0   0.264   -4.8766   4.7537  -0.4159
 7DK  H67  H   HNH1  0   0.418   -8.1497  -1.3613   0.3943
 7DK  H68  H   HCH3  0   0.239   -9.9244  -4.7913  -1.2731
 7DK  H69  H   HCH3  0   0.239   -9.5235  -5.3512   0.3657
 7DK  H70  H   HCH3  0   0.253  -10.9737  -4.3672   0.0929
 7DK  CL1  CL  CL    0  -0.101    8.1155   0.7474  -3.4507

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
 7DK  N10  C9   aromatic  1.305  0.020  1.305
 7DK  N10  N11  aromatic  1.336  0.020  1.336
 7DK  C9   N8   aromatic  1.337  0.020  1.337
 7DK  N11  N12  aromatic  1.271  0.020  1.271
 7DK  N8   N12  aromatic  1.332  0.020  1.332
 7DK  N8   C7   single    1.415  0.020  1.415
 7DK  C2   C7   aromatic  1.385  0.020  1.385
 7DK  C2   C3   aromatic  1.383  0.020  1.383
 7DK  C7   C6   aromatic  1.397  0.020  1.397
 7DK  N27  C28  aromatic  1.364  0.020  1.364
 7DK  N27  C19  aromatic  1.347  0.020  1.347
 7DK  C20  C32  single    1.530  0.020  1.530
 7DK  C20  C18  single    1.535  0.020  1.535
 7DK  C32  C33  single    1.526  0.020  1.526
 7DK  C3   C4   aromatic  1.387  0.020  1.387
 7DK  C28  C29  aromatic  1.368  0.020  1.368
 7DK  C6   C13  single    1.463  0.020  1.463
 7DK  C6   C5   aromatic  1.395  0.020  1.395
 7DK  C13  C14  double    1.333  0.020  1.333
 7DK  N17  C18  single    1.448  0.020  1.448
 7DK  N17  C15  single    1.347  0.020  1.347
 7DK  C18  C19  single    1.501  0.020  1.501
 7DK  C19  N30  aromatic  1.310  0.020  1.310
 7DK  C4   C5   aromatic  1.383  0.020  1.383
 7DK  C4   CL1  single    1.727  0.020  1.727
 7DK  O42  C36  double    1.220  0.020  1.220
 7DK  C33  C34  single    1.527  0.020  1.527
 7DK  C34  C35  single    1.522  0.020  1.522
 7DK  C29  N30  aromatic  1.373  0.020  1.373
 7DK  C29  C21  aromatic  1.465  0.020  1.465
 7DK  C14  C15  single    1.483  0.020  1.483
 7DK  C15  O16  double    1.223  0.020  1.223
 7DK  C36  C35  single    1.517  0.020  1.517
 7DK  C36  N31  single    1.359  0.020  1.359
 7DK  C21  C22  single    1.391  0.020  1.391
 7DK  C21  C26  aromatic  1.403  0.020  1.403
 7DK  C22  C23  aromatic  1.386  0.020  1.386
 7DK  N31  C26  single    1.406  0.020  1.406
 7DK  C26  C25  single    1.386  0.020  1.386
 7DK  C23  C24  aromatic  1.394  0.020  1.394
 7DK  C25  C24  aromatic  1.395  0.020  1.395
 7DK  C24  N37  single    1.395  0.020  1.395
 7DK  O40  C38  double    1.210  0.020  1.210
 7DK  N37  C38  single    1.358  0.020  1.358
 7DK  C38  O39  single    1.332  0.020  1.332
 7DK  O39  C41  single    1.425  0.020  1.425
 7DK  C13  H47  single    0.930  0.020  1.080
 7DK  C18  H50  single    0.970  0.020  1.090
 7DK  C20  H51  single    0.970  0.020  1.090
 7DK  C20  H52  single    0.970  0.020  1.090
 7DK  C22  H53  single    0.930  0.020  1.080
 7DK  C23  H54  single    0.930  0.020  1.080
 7DK  C34  H64  single    0.970  0.020  1.090
 7DK  C34  H63  single    0.970  0.020  1.090
 7DK  C33  H62  single    0.970  0.020  1.090
 7DK  C33  H61  single    0.970  0.020  1.090
 7DK  C2   H43  single    0.930  0.020  1.080
 7DK  C3   H44  single    0.930  0.020  1.080
 7DK  C5   H45  single    0.930  0.020  1.080
 7DK  C9   H46  single    0.930  0.020  1.080
 7DK  C14  H48  single    0.930  0.020  1.080
 7DK  N17  H49  single    0.860  0.020  1.020
 7DK  C25  H55  single    0.930  0.020  1.080
 7DK  N27  H56  single    0.860  0.020  1.020
 7DK  C28  H57  single    0.930  0.020  1.080
 7DK  N31  H58  single    0.860  0.020  1.020
 7DK  C32  H59  single    0.970  0.020  1.090
 7DK  C32  H60  single    0.970  0.020  1.090
 7DK  C35  H66  single    0.970  0.020  1.090
 7DK  C35  H65  single    0.970  0.020  1.090
 7DK  N37  H67  single    0.860  0.020  1.020
 7DK  C41  H68  single    0.970  0.020  1.090
 7DK  C41  H69  single    0.970  0.020  1.090
 7DK  C41  H70  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
 7DK  H47  C13  C14  118.11  3.000
 7DK  H47  C13  C6   117.29  3.000
 7DK  C14  C13  C6   124.60  3.000
 7DK  H50  C18  N17  109.06  3.000
 7DK  H50  C18  C20  107.73  3.000
 7DK  N17  C18  C20  108.92  3.000
 7DK  H50  C18  C19  106.99  3.000
 7DK  N17  C18  C19  110.42  3.000
 7DK  C20  C18  C19  113.60  3.000
 7DK  N17  C15  O16  122.43  3.000
 7DK  O16  C15  C14  123.20  3.000
 7DK  N17  C15  C14  114.38  3.000
 7DK  N30  C19  N27  110.84  3.000
 7DK  N30  C19  C18  126.08  3.000
 7DK  N27  C19  C18  123.06  3.000
 7DK  H52  C20  H51  106.50  3.000
 7DK  H52  C20  C32  110.79  3.000
 7DK  H51  C20  C32  109.38  3.000
 7DK  H52  C20  C18  109.92  3.000
 7DK  H51  C20  C18  106.53  3.000
 7DK  C32  C20  C18  113.41  3.000
 7DK  C29  C21  C26  121.79  3.000
 7DK  C26  C21  C22  117.64  3.000
 7DK  C29  C21  C22  120.55  3.000
 7DK  H53  C22  C23  118.53  3.000
 7DK  H53  C22  C21  118.72  3.000
 7DK  C23  C22  C21  122.76  3.000
 7DK  H54  C23  C24  121.51  3.000
 7DK  H54  C23  C22  119.44  3.000
 7DK  C24  C23  C22  119.04  3.000
 7DK  N37  C24  C25  116.12  3.000
 7DK  N37  C24  C23  124.77  3.000
 7DK  C25  C24  C23  119.10  3.000
 7DK  H63  C34  H64  104.69  3.000
 7DK  H63  C34  C35  108.06  3.000
 7DK  H64  C34  C35  109.83  3.000
 7DK  H63  C34  C33  108.80  3.000
 7DK  H64  C34  C33  110.26  3.000
 7DK  C35  C34  C33  114.69  3.000
 7DK  H61  C33  H62  105.47  3.000
 7DK  H61  C33  C32  109.81  3.000
 7DK  H62  C33  C32  110.18  3.000
 7DK  H61  C33  C34  109.28  3.000
 7DK  H62  C33  C34  110.59  3.000
 7DK  C32  C33  C34  111.34  3.000
 7DK  H43  C2   C7   120.14  3.000
 7DK  H43  C2   C3   119.82  3.000
 7DK  C7   C2   C3   120.04  3.000
 7DK  H44  C3   C4   121.06  3.000
 7DK  H44  C3   C2   120.26  3.000
 7DK  C4   C3   C2   118.67  3.000
 7DK  C5   C4   C3   121.46  3.000
 7DK  C5   C4   CL1  119.12  3.000
 7DK  C3   C4   CL1  119.42  3.000
 7DK  H45  C5   C6   119.84  3.000
 7DK  H45  C5   C4   119.64  3.000
 7DK  C6   C5   C4   120.49  3.000
 7DK  C7   C6   C5   117.52  3.000
 7DK  C5   C6   C13  121.01  3.000
 7DK  C7   C6   C13  121.45  3.000
 7DK  N8   C7   C6   119.99  3.000
 7DK  C6   C7   C2   121.82  3.000
 7DK  N8   C7   C2   118.19  3.000
 7DK  N12  N8   C9   108.02  3.000
 7DK  N12  N8   C7   122.40  3.000
 7DK  C9   N8   C7   129.54  3.000
 7DK  H46  C9   N10  127.48  3.000
 7DK  H46  C9   N8   124.49  3.000
 7DK  N10  C9   N8   108.03  3.000
 7DK  N11  N10  C9   106.00  3.000
 7DK  N12  N11  N10  111.37  3.000
 7DK  N11  N12  N8   106.59  3.000
 7DK  H48  C14  C15  118.08  3.000
 7DK  H48  C14  C13  121.42  3.000
 7DK  C15  C14  C13  120.49  3.000
 7DK  H49  N17  C15  119.35  3.000
 7DK  H49  N17  C18  118.08  3.000
 7DK  C15  N17  C18  122.31  3.000
 7DK  H55  C25  C26  119.51  3.000
 7DK  H55  C25  C24  119.25  3.000
 7DK  C26  C25  C24  121.24  3.000
 7DK  N31  C26  C25  120.26  3.000
 7DK  C25  C26  C21  120.20  3.000
 7DK  N31  C26  C21  119.54  3.000
 7DK  H56  N27  C28  125.59  3.000
 7DK  H56  N27  C19  126.25  3.000
 7DK  C28  N27  C19  108.16  3.000
 7DK  H57  C28  C29  132.12  3.000
 7DK  H57  C28  N27  122.56  3.000
 7DK  C29  C28  N27  105.31  3.000
 7DK  N30  C29  C28  109.57  3.000
 7DK  N30  C29  C21  122.89  3.000
 7DK  C28  C29  C21  127.53  3.000
 7DK  C29  N30  C19  106.11  3.000
 7DK  H58  N31  C36  118.73  3.000
 7DK  H58  N31  C26  115.15  3.000
 7DK  C36  N31  C26  124.51  3.000
 7DK  H60  C32  H59  105.63  3.000
 7DK  H60  C32  C33  108.56  3.000
 7DK  H59  C32  C33  109.11  3.000
 7DK  H60  C32  C20  108.99  3.000
 7DK  H59  C32  C20  108.84  3.000
 7DK  C33  C32  C20  115.28  3.000
 7DK  H65  C35  H66  105.31  3.000
 7DK  H65  C35  C36  106.62  3.000
 7DK  H66  C35  C36  105.35  3.000
 7DK  H65  C35  C34  110.25  3.000
 7DK  H66  C35  C34  109.50  3.000
 7DK  C36  C35  C34  118.90  3.000
 7DK  O42  C36  C35  120.31  3.000
 7DK  C35  C36  N31  117.00  3.000
 7DK  O42  C36  N31  122.67  3.000
 7DK  H67  N37  C38  115.99  3.000
 7DK  H67  N37  C24  115.56  3.000
 7DK  C38  N37  C24  128.45  3.000
 7DK  O40  C38  O39  124.29  3.000
 7DK  O39  C38  N37  109.35  3.000
 7DK  O40  C38  N37  126.36  3.000
 7DK  C41  O39  C38  117.03  3.000
 7DK  H70  C41  H69  109.22  3.000
 7DK  H70  C41  H68  109.23  3.000
 7DK  H69  C41  H68  109.30  3.000
 7DK  H70  C41  O39  105.76  3.000
 7DK  H69  C41  O39  111.66  3.000
 7DK  H68  C41  O39  111.58  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
 7DK  CONST_01  C29  C28  N27  C19     0.00   0.0  0
 7DK  CONST_02  C28  C29  N30  C19     0.00   0.0  0
 7DK  CONST_03  C21  C29  N30  C19   180.00   0.0  0
 7DK  CONST_04  N27  C28  C29  C21   180.00   0.0  0
 7DK  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 7DK  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 7DK  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 7DK  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 7DK  CONST_11  C29  C21  C22  C23   180.00   0.0  0
 7DK  CONST_12  C26  C21  C22  C23     0.00   0.0  0
 7DK  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 7DK  CONST_16  C5   C6   C7   C2      0.00   0.0  0
 7DK  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 7DK  CONST_18  N8   C7   C2   C3    180.00   0.0  0
 7DK  CONST_19  C6   C7   C2   C3      0.00   0.0  0
 7DK  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 7DK  CONST_21  C7   C2   C3   C4      0.00   0.0  0
 7DK  CONST_22  C7   C6   C5   C4      0.00   0.0  0
 7DK  CONST_23  N8   C7   C6   C5    180.00   0.0  0
 7DK  CONST_26  N10  C9   N8   C7    180.00   0.0  0
 7DK  CONST_27  N11  N12  N8   C7    180.00   0.0  0
 7DK  CONST_28  N11  N10  C9   N8      0.00   0.0  0
 7DK  CONST_29  N10  N11  N12  N8      0.00   0.0  0
 7DK  CONST_30  N12  N11  N10  C9      0.00   0.0  0
 7DK  CONST_31  N11  N12  N8   C9      0.00   0.0  0
 7DK  CONST_32  N12  N8   C9   N10     0.00   0.0  0
 7DK  CONST_33  C29  C21  C26  C25   180.00   0.0  0
 7DK  CONST_36  N30  C29  C28  N27     0.00   0.0  0
 7DK  CONST_37  C29  N30  C19  N27     0.00   0.0  0
 7DK  CONST_38  N30  C19  N27  C28     0.00   0.0  0
 7DK  CONST_39  C35  C36  N31  C26   180.00   0.0  0
 7DK  CONST_42  N8   C7   C6   C13     0.00   0.0  0
 7DK  CONST_43  C2   C7   C6   C13   180.00   0.0  0
 7DK  CONST_44  C4   C5   C6   C13   180.00   0.0  0
 7DK  CONST_45  N37  C24  C23  C22   180.00   0.0  0
 7DK  CONST_46  C2   C3   C4   CL1   180.00   0.0  0
 7DK  CONST_47  C6   C5   C4   CL1   180.00   0.0  0
 7DK  CONST_48  N37  C24  C25  C26   180.00   0.0  0
 7DK  CONST_49  O42  C36  N31  C26     0.00   0.0  0
 7DK  CONST_50  H56  N27  C19  C18     0.00   0.0  0
 7DK  CONST_51  H57  C28  N27  C19   180.00   0.0  0
 7DK  CONST_52  H54  C23  C22  C21   180.00   0.0  0
 7DK  CONST_53  H55  C25  C26  C21   180.00   0.0  0
 7DK  CONST_54  H53  C22  C23  C24   180.00   0.0  0
 7DK  CONST_55  H45  C5   C4   C3    180.00   0.0  0
 7DK  CONST_56  H43  C2   C3   C4    180.00   0.0  0
 7DK  CONST_57  H44  C3   C4   C5    180.00   0.0  0
 7DK  CONST_58  H46  C9   N8   C7      0.00   0.0  0
 7DK  CONST_59  H58  N31  C36  C35     0.00   0.0  0
 7DK  CONST_60  C38  N37  C24  C23     0.00   0.0  0
 7DK  CONST_61  C38  N37  C24  C25   180.00   0.0  0
 7DK  CONST_62  H67  N37  C24  C23   180.00   0.0  0
 7DK  CONST_63  C14  C15  N17  C18   180.00   0.0  0
 7DK  CONST_64  O16  C15  N17  C18     0.00   0.0  0
 7DK  CONST_65  O40  C38  N37  C24     0.00   0.0  0
 7DK  CONST_66  O39  C38  N37  C24   180.00   0.0  0
 7DK  CONST_67  H49  N17  C15  C14     0.00   0.0  0
 7DK  Var_01    C33  C32  C20  C18   -95.13  30.0  1
 7DK  Var_02    C34  C33  C32  C20   168.20  30.0  1
 7DK  Var_03    N31  C36  C35  C34     6.80  30.0  1
 7DK  Var_04    C36  C35  C34  C33    73.06  30.0  1
 7DK  Var_05    C35  C34  C33  C32  -168.74  30.0  1
 7DK  Var_06    C14  C13  C6   C5    -28.07  30.0  2
 7DK  Var_07    C6   C13  C14  C15   178.39   0.0  2
 7DK  Var_08    N17  C15  C14  C13  -178.78  30.0  2
 7DK  Var_09    H68  C41  O39  C38   -61.78  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
 7DK  chir_01  C18  C20  N17  C19  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
 7DK  plan-1  C18  0.020
 7DK  plan-1  C19  0.020
 7DK  plan-1  C21  0.020
 7DK  plan-1  N27  0.020
 7DK  plan-1  C28  0.020
 7DK  plan-1  C29  0.020
 7DK  plan-1  N30  0.020
 7DK  plan-1  H56  0.020
 7DK  plan-1  H57  0.020
 7DK  plan-2  C13  0.020
 7DK  plan-2  C15  0.020
 7DK  plan-2  C6   0.020
 7DK  plan-2  C14  0.020
 7DK  plan-2  H47  0.020
 7DK  plan-2  H48  0.020
 7DK  plan-3  N37  0.020
 7DK  plan-3  C38  0.020
 7DK  plan-3  O39  0.020
 7DK  plan-3  O40  0.020
 7DK  plan-4  C21  0.020
 7DK  plan-4  C22  0.020
 7DK  plan-4  C23  0.020
 7DK  plan-4  C24  0.020
 7DK  plan-4  C25  0.020
 7DK  plan-4  C26  0.020
 7DK  plan-4  C29  0.020
 7DK  plan-4  N31  0.020
 7DK  plan-4  N37  0.020
 7DK  plan-4  H53  0.020
 7DK  plan-4  H54  0.020
 7DK  plan-4  H55  0.020
 7DK  plan-5  C7   0.020
 7DK  plan-5  N8   0.020
 7DK  plan-5  C9   0.020
 7DK  plan-5  N10  0.020
 7DK  plan-5  N11  0.020
 7DK  plan-5  N12  0.020
 7DK  plan-5  H46  0.020
 7DK  plan-6  C13  0.020
 7DK  plan-6  C2   0.020
 7DK  plan-6  C3   0.020
 7DK  plan-6  C4   0.020
 7DK  plan-6  C5   0.020
 7DK  plan-6  C6   0.020
 7DK  plan-6  C7   0.020
 7DK  plan-6  N8   0.020
 7DK  plan-6  H43  0.020
 7DK  plan-6  H44  0.020
 7DK  plan-6  H45  0.020
 7DK  plan-6  CL1  0.020
 7DK  plan-7  C18  0.020
 7DK  plan-7  C15  0.020
 7DK  plan-7  C14  0.020
 7DK  plan-7  O16  0.020
 7DK  plan-7  N17  0.020
 7DK  plan-7  H49  0.020
 7DK  plan-8  C26  0.020
 7DK  plan-8  N31  0.020
 7DK  plan-8  C35  0.020
 7DK  plan-8  C36  0.020
 7DK  plan-8  O42  0.020
 7DK  plan-8  H58  0.020
 7DK  plan-9  C24  0.020
 7DK  plan-9  N37  0.020
 7DK  plan-9  C38  0.020
 7DK  plan-9  H67  0.020

