# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 18:44:12 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-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)CC/C=C/C[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
 7DS  7DS  'methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  68  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_7DS
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
 7DS  C13  C   C1    0  -0.228    4.5315  -0.4027   0.1953
 7DS  C18  C   CH1   0  -0.141    0.3514   2.0204   0.9222
 7DS  C15  C   C     0   0.584    2.3712   0.6660   0.6258
 7DS  C19  C   CR5   0   0.479   -0.6036   1.2572   0.0584
 7DS  C20  C   CH2   0  -0.528    0.0299   3.5238   0.9162
 7DS  C21  C   CR6   0  -0.011   -3.6863  -0.3454  -0.5958
 7DS  C22  C   CR16  0  -0.307   -3.8876  -1.7173  -0.6866
 7DS  C23  C   CR16  0  -0.312   -5.1396  -2.2953  -0.5407
 7DS  C24  C   CR6   0   0.374   -6.2449  -1.4797  -0.2976
 7DS  C34  C   CH2   0  -0.494   -3.6500   4.7789   1.2520
 7DS  C33  C   C1    0  -0.202   -2.2849   4.4414   0.7446
 7DS  C2   C   CR16  0  -0.263    8.1120  -1.5085  -0.2546
 7DS  C3   C   CR16  0  -0.225    8.5310  -0.6959  -1.2930
 7DS  C4   C   CR6   0  -0.014    7.6394   0.2282  -1.8163
 7DS  C5   C   CR16  0  -0.278    6.3484   0.3395  -1.3328
 7DS  C6   C   CR6   0   0.137    5.9086  -0.4811  -0.2943
 7DS  C7   C   CR6   0   0.307    6.8193  -1.4015   0.2310
 7DS  N8   N   NR5   0  -0.408    6.4344  -2.2461   1.2991
 7DS  C9   C   CR15  0   0.151    6.4633  -3.5805   1.3817
 7DS  N10  N   N     0  -0.324    6.0566  -3.9203   2.5742
 7DS  N11  N   N     0  -0.117    5.7854  -2.7774   3.2101
 7DS  N12  N   N     0  -0.076    6.0078  -1.7703   2.4676
 7DS  C14  C   C1    0  -0.396    3.7743   0.6930   0.1450
 7DS  O16  O   O     0  -0.479    1.8436  -0.3308   1.0977
 7DS  N17  N   NH1   0  -0.687    1.7198   1.8373   0.4933
 7DS  C25  C   CR16  0  -0.379   -6.0630  -0.0978  -0.2325
 7DS  C26  C   CR6   0   0.317   -4.8060   0.4630  -0.3836
 7DS  N27  N   NR15  0  -0.608   -0.4056   1.0263  -1.2561
 7DS  C28  C   CR15  0  -0.119   -1.5075   0.3765  -1.7352
 7DS  C29  C   CR5   0   0.099   -2.3448   0.2501  -0.6627
 7DS  N30  N   N     0  -0.433   -1.7634   0.8017   0.4487
 7DS  N31  N   NH1   0  -0.745   -4.6689   1.8664  -0.3940
 7DS  C32  C   C1    0  -0.192   -1.3374   3.8220   1.4386
 7DS  C35  C   CH2   0  -0.582   -4.7617   4.1510   0.4043
 7DS  C36  C   C     0   0.535   -4.9319   2.6701   0.6625
 7DS  N37  N   NH1   0  -0.773   -7.5485  -1.9418  -0.1196
 7DS  C38  C   C     0   0.748   -8.0218  -3.2063  -0.2720
 7DS  O39  O   O2    0  -0.476   -9.3328  -3.2190  -0.0390
 7DS  O40  O   O     0  -0.491   -7.3729  -4.1828  -0.5704
 7DS  C41  C   CH3   0  -0.418  -10.0000  -4.4715  -0.1697
 7DS  O42  O   O     0  -0.482   -5.3121   2.2431   1.7396
 7DS  H47  H   H     0   0.274    4.1002  -1.3052   0.6142
 7DS  H50  H   HCH1  0   0.275    0.2323   1.6462   1.9431
 7DS  H51  H   HCH2  0   0.266    0.7777   4.0212   1.5430
 7DS  H52  H   HCH2  0   0.253    0.1455   3.9150  -0.0986
 7DS  H53  H   HCR6  0   0.254   -3.0342  -2.3629  -0.8507
 7DS  H54  H   HCR6  0   0.281   -5.2369  -3.3661  -0.6067
 7DS  H63  H   HCH2  0   0.245   -3.7619   4.4804   2.2966
 7DS  H64  H   HCH2  0   0.253   -3.7856   5.8638   1.2213
 7DS  H61  H   H     0   0.233   -2.0727   4.7417  -0.2798
 7DS  H43  H   HCR6  0   0.303    8.8001  -2.2186   0.1845
 7DS  H44  H   HCR6  0   0.299    9.5375  -0.7789  -1.6773
 7DS  H45  H   HCR6  0   0.294    5.6662   1.0439  -1.7882
 7DS  H46  H   HCR5  0   0.337    6.7630  -4.2347   0.5798
 7DS  H48  H   H     0   0.283    4.1628   1.6316  -0.2345
 7DS  H49  H   HNH1  0   0.414    2.2094   2.6341   0.1166
 7DS  H55  H   HCR6  0   0.276   -6.9197   0.5509  -0.0964
 7DS  H56  H   HNR5  0   0.414    0.4096   1.2762  -1.7940
 7DS  H57  H   HCR5  0   0.285   -1.6001   0.0744  -2.7647
 7DS  H58  H   HNH1  0   0.404   -4.1903   2.2697  -1.1848
 7DS  H59  H   H     0   0.235   -1.5415   3.5097   2.4599
 7DS  H66  H   HCH2  0   0.276   -5.7140   4.6234   0.6567
 7DS  H65  H   HCH2  0   0.254   -4.5809   4.3557  -0.6530
 7DS  H67  H   HNH1  0   0.419   -8.2337  -1.2366   0.1094
 7DS  H68  H   HCH3  0   0.239   -9.5995  -5.2145   0.5194
 7DS  H69  H   HCH3  0   0.253  -11.0402  -4.2790   0.0764
 7DS  H70  H   HCH3  0   0.239   -9.9370  -4.8541  -1.1882
 7DS  CL1  CL  CL    0  -0.101    8.1437   1.2539  -3.1104

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
 7DS  N10  C9   aromatic  1.305  0.020  1.305
 7DS  N10  N11  aromatic  1.336  0.020  1.336
 7DS  C9   N8   aromatic  1.337  0.020  1.337
 7DS  N11  N12  aromatic  1.271  0.020  1.271
 7DS  N8   N12  aromatic  1.332  0.020  1.332
 7DS  N8   C7   single    1.415  0.020  1.415
 7DS  C2   C7   aromatic  1.385  0.020  1.385
 7DS  C2   C3   aromatic  1.384  0.020  1.384
 7DS  C7   C6   aromatic  1.397  0.020  1.397
 7DS  C20  C32  single    1.494  0.020  1.494
 7DS  C20  C18  single    1.537  0.020  1.537
 7DS  N27  C28  aromatic  1.366  0.020  1.366
 7DS  N27  C19  aromatic  1.349  0.020  1.349
 7DS  C32  C33  double    1.328  0.020  1.328
 7DS  C3   C4   aromatic  1.387  0.020  1.387
 7DS  C28  C29  aromatic  1.367  0.020  1.367
 7DS  C6   C13  single    1.464  0.020  1.464
 7DS  C6   C5   aromatic  1.395  0.020  1.395
 7DS  C13  C14  double    1.333  0.020  1.333
 7DS  N17  C18  single    1.446  0.020  1.446
 7DS  N17  C15  single    1.347  0.020  1.347
 7DS  C18  C19  single    1.497  0.020  1.497
 7DS  C19  N30  aromatic  1.306  0.020  1.306
 7DS  C4   C5   aromatic  1.383  0.020  1.383
 7DS  C4   CL1  single    1.727  0.020  1.727
 7DS  O42  C36  double    1.219  0.020  1.219
 7DS  C33  C34  single    1.495  0.020  1.495
 7DS  C34  C35  single    1.533  0.020  1.533
 7DS  C14  C15  single    1.483  0.020  1.483
 7DS  C29  N30  aromatic  1.370  0.020  1.370
 7DS  C29  C21  aromatic  1.469  0.020  1.469
 7DS  C15  O16  double    1.223  0.020  1.223
 7DS  C36  C35  single    1.513  0.020  1.513
 7DS  C36  N31  single    1.353  0.020  1.353
 7DS  C21  C22  single    1.390  0.020  1.390
 7DS  C21  C26  aromatic  1.397  0.020  1.397
 7DS  C22  C23  aromatic  1.387  0.020  1.387
 7DS  N31  C26  single    1.410  0.020  1.410
 7DS  C26  C25  single    1.385  0.020  1.385
 7DS  C23  C24  aromatic  1.395  0.020  1.395
 7DS  C25  C24  aromatic  1.395  0.020  1.395
 7DS  C24  N37  single    1.394  0.020  1.394
 7DS  O40  C38  double    1.210  0.020  1.210
 7DS  N37  C38  single    1.359  0.020  1.359
 7DS  C38  O39  single    1.332  0.020  1.332
 7DS  O39  C41  single    1.425  0.020  1.425
 7DS  C13  H47  single    0.930  0.020  1.080
 7DS  C18  H50  single    0.970  0.020  1.090
 7DS  C20  H51  single    0.970  0.020  1.090
 7DS  C20  H52  single    0.970  0.020  1.090
 7DS  C22  H53  single    0.930  0.020  1.080
 7DS  C23  H54  single    0.930  0.020  1.080
 7DS  C34  H63  single    0.970  0.020  1.090
 7DS  C34  H64  single    0.970  0.020  1.090
 7DS  C33  H61  single    0.930  0.020  1.080
 7DS  C2   H43  single    0.930  0.020  1.080
 7DS  C3   H44  single    0.930  0.020  1.080
 7DS  C5   H45  single    0.930  0.020  1.080
 7DS  C9   H46  single    0.930  0.020  1.080
 7DS  C14  H48  single    0.930  0.020  1.080
 7DS  N17  H49  single    0.860  0.020  1.020
 7DS  C25  H55  single    0.930  0.020  1.080
 7DS  N27  H56  single    0.860  0.020  1.020
 7DS  C28  H57  single    0.930  0.020  1.080
 7DS  N31  H58  single    0.860  0.020  1.020
 7DS  C32  H59  single    0.930  0.020  1.080
 7DS  C35  H66  single    0.970  0.020  1.090
 7DS  C35  H65  single    0.970  0.020  1.090
 7DS  N37  H67  single    0.860  0.020  1.020
 7DS  C41  H68  single    0.970  0.020  1.090
 7DS  C41  H69  single    0.970  0.020  1.090
 7DS  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
 7DS  H47  C13  C14  118.21  3.000
 7DS  H47  C13  C6   117.31  3.000
 7DS  C14  C13  C6   124.47  3.000
 7DS  H50  C18  N17  109.68  3.000
 7DS  H50  C18  C20  108.38  3.000
 7DS  N17  C18  C20  108.70  3.000
 7DS  H50  C18  C19  107.14  3.000
 7DS  N17  C18  C19  111.60  3.000
 7DS  C20  C18  C19  111.28  3.000
 7DS  N17  C15  O16  122.57  3.000
 7DS  O16  C15  C14  123.24  3.000
 7DS  N17  C15  C14  114.19  3.000
 7DS  N30  C19  N27  111.21  3.000
 7DS  N30  C19  C18  124.89  3.000
 7DS  N27  C19  C18  123.77  3.000
 7DS  H52  C20  H51  107.24  3.000
 7DS  H52  C20  C32  110.47  3.000
 7DS  H51  C20  C32  109.52  3.000
 7DS  H52  C20  C18  109.35  3.000
 7DS  H51  C20  C18  107.41  3.000
 7DS  C32  C20  C18  112.66  3.000
 7DS  C29  C21  C26  120.27  3.000
 7DS  C26  C21  C22  117.71  3.000
 7DS  C29  C21  C22  121.97  3.000
 7DS  H53  C22  C23  118.62  3.000
 7DS  H53  C22  C21  118.98  3.000
 7DS  C23  C22  C21  122.38  3.000
 7DS  H54  C23  C24  121.35  3.000
 7DS  H54  C23  C22  119.30  3.000
 7DS  C24  C23  C22  119.34  3.000
 7DS  N37  C24  C25  116.36  3.000
 7DS  N37  C24  C23  124.70  3.000
 7DS  C25  C24  C23  118.94  3.000
 7DS  H64  C34  H63  106.58  3.000
 7DS  H64  C34  C35  107.51  3.000
 7DS  H63  C34  C35  110.04  3.000
 7DS  H64  C34  C33  109.13  3.000
 7DS  H63  C34  C33  110.88  3.000
 7DS  C35  C34  C33  112.46  3.000
 7DS  H61  C33  C32  118.78  3.000
 7DS  H61  C33  C34  115.80  3.000
 7DS  C32  C33  C34  125.42  3.000
 7DS  H43  C2   C7   120.13  3.000
 7DS  H43  C2   C3   119.84  3.000
 7DS  C7   C2   C3   120.03  3.000
 7DS  H44  C3   C4   121.06  3.000
 7DS  H44  C3   C2   120.26  3.000
 7DS  C4   C3   C2   118.68  3.000
 7DS  C5   C4   C3   121.46  3.000
 7DS  C5   C4   CL1  119.13  3.000
 7DS  C3   C4   CL1  119.40  3.000
 7DS  H45  C5   C6   119.86  3.000
 7DS  H45  C5   C4   119.62  3.000
 7DS  C6   C5   C4   120.48  3.000
 7DS  C7   C6   C5   117.51  3.000
 7DS  C5   C6   C13  120.95  3.000
 7DS  C7   C6   C13  121.51  3.000
 7DS  N8   C7   C6   119.98  3.000
 7DS  C6   C7   C2   121.83  3.000
 7DS  N8   C7   C2   118.19  3.000
 7DS  N12  N8   C9   108.01  3.000
 7DS  N12  N8   C7   122.42  3.000
 7DS  C9   N8   C7   129.52  3.000
 7DS  H46  C9   N10  127.50  3.000
 7DS  H46  C9   N8   124.46  3.000
 7DS  N10  C9   N8   108.03  3.000
 7DS  N11  N10  C9   105.99  3.000
 7DS  N12  N11  N10  111.37  3.000
 7DS  N11  N12  N8   106.59  3.000
 7DS  H48  C14  C15  117.91  3.000
 7DS  H48  C14  C13  121.41  3.000
 7DS  C15  C14  C13  120.68  3.000
 7DS  H49  N17  C15  119.29  3.000
 7DS  H49  N17  C18  118.06  3.000
 7DS  C15  N17  C18  122.60  3.000
 7DS  H55  C25  C26  119.28  3.000
 7DS  H55  C25  C24  119.73  3.000
 7DS  C26  C25  C24  120.96  3.000
 7DS  N31  C26  C25  119.48  3.000
 7DS  C25  C26  C21  120.64  3.000
 7DS  N31  C26  C21  119.79  3.000
 7DS  H56  N27  C28  125.67  3.000
 7DS  H56  N27  C19  126.58  3.000
 7DS  C28  N27  C19  107.75  3.000
 7DS  H57  C28  C29  132.20  3.000
 7DS  H57  C28  N27  122.56  3.000
 7DS  C29  C28  N27  105.24  3.000
 7DS  N30  C29  C28  109.84  3.000
 7DS  N30  C29  C21  120.91  3.000
 7DS  C28  C29  C21  129.24  3.000
 7DS  C29  N30  C19  105.95  3.000
 7DS  H58  N31  C36  117.84  3.000
 7DS  H58  N31  C26  116.74  3.000
 7DS  C36  N31  C26  124.50  3.000
 7DS  H59  C32  C33  119.41  3.000
 7DS  H59  C32  C20  116.29  3.000
 7DS  C33  C32  C20  124.30  3.000
 7DS  H65  C35  H66  106.67  3.000
 7DS  H65  C35  C36  111.56  3.000
 7DS  H66  C35  C36  106.60  3.000
 7DS  H65  C35  C34  109.80  3.000
 7DS  H66  C35  C34  109.10  3.000
 7DS  C36  C35  C34  112.85  3.000
 7DS  O42  C36  C35  121.91  3.000
 7DS  C35  C36  N31  115.23  3.000
 7DS  O42  C36  N31  122.84  3.000
 7DS  H67  N37  C38  116.04  3.000
 7DS  H67  N37  C24  115.60  3.000
 7DS  C38  N37  C24  128.29  3.000
 7DS  O40  C38  O39  124.30  3.000
 7DS  O39  C38  N37  109.40  3.000
 7DS  O40  C38  N37  126.30  3.000
 7DS  C41  O39  C38  116.96  3.000
 7DS  H70  C41  H69  109.23  3.000
 7DS  H70  C41  H68  109.29  3.000
 7DS  H69  C41  H68  109.24  3.000
 7DS  H70  C41  O39  111.54  3.000
 7DS  H69  C41  O39  105.77  3.000
 7DS  H68  C41  O39  111.67  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
 7DS  CONST_01  C29  C28  N27  C19     0.00   0.0  0
 7DS  CONST_02  C28  C29  N30  C19     0.00   0.0  0
 7DS  CONST_03  C21  C29  N30  C19   180.00   0.0  0
 7DS  CONST_04  N27  C28  C29  C21   180.00   0.0  0
 7DS  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 7DS  CONST_06  C24  C25  C26  C21     0.00   0.0  0
 7DS  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 7DS  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 7DS  CONST_11  C29  C21  C22  C23   180.00   0.0  0
 7DS  CONST_12  C26  C21  C22  C23     0.00   0.0  0
 7DS  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 7DS  CONST_16  C5   C6   C7   C2      0.00   0.0  0
 7DS  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 7DS  CONST_18  N8   C7   C2   C3    180.00   0.0  0
 7DS  CONST_19  C6   C7   C2   C3      0.00   0.0  0
 7DS  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 7DS  CONST_21  C7   C2   C3   C4      0.00   0.0  0
 7DS  CONST_22  C7   C6   C5   C4      0.00   0.0  0
 7DS  CONST_23  N8   C7   C6   C5    180.00   0.0  0
 7DS  CONST_26  N10  C9   N8   C7    180.00   0.0  0
 7DS  CONST_27  N11  N12  N8   C7    180.00   0.0  0
 7DS  CONST_28  N11  N10  C9   N8      0.00   0.0  0
 7DS  CONST_29  N10  N11  N12  N8      0.00   0.0  0
 7DS  CONST_30  N12  N11  N10  C9      0.00   0.0  0
 7DS  CONST_31  N11  N12  N8   C9      0.00   0.0  0
 7DS  CONST_32  N12  N8   C9   N10     0.00   0.0  0
 7DS  CONST_33  C29  C21  C26  C25   180.00   0.0  0
 7DS  CONST_36  N30  C29  C28  N27     0.00   0.0  0
 7DS  CONST_37  C29  N30  C19  N27     0.00   0.0  0
 7DS  CONST_38  N30  C19  N27  C28     0.00   0.0  0
 7DS  CONST_39  C35  C36  N31  C26   180.00   0.0  0
 7DS  CONST_42  N8   C7   C6   C13     0.00   0.0  0
 7DS  CONST_43  C2   C7   C6   C13   180.00   0.0  0
 7DS  CONST_44  C4   C5   C6   C13   180.00   0.0  0
 7DS  CONST_45  N37  C24  C23  C22   180.00   0.0  0
 7DS  CONST_46  C2   C3   C4   CL1   180.00   0.0  0
 7DS  CONST_47  C6   C5   C4   CL1   180.00   0.0  0
 7DS  CONST_48  N37  C24  C25  C26   180.00   0.0  0
 7DS  CONST_49  O42  C36  N31  C26     0.00   0.0  0
 7DS  CONST_50  H56  N27  C19  C18     0.00   0.0  0
 7DS  CONST_51  H57  C28  N27  C19   180.00   0.0  0
 7DS  CONST_52  H54  C23  C22  C21   180.00   0.0  0
 7DS  CONST_53  H55  C25  C26  C21   180.00   0.0  0
 7DS  CONST_54  H53  C22  C23  C24   180.00   0.0  0
 7DS  CONST_55  H45  C5   C4   C3    180.00   0.0  0
 7DS  CONST_56  H43  C2   C3   C4    180.00   0.0  0
 7DS  CONST_57  H44  C3   C4   C5    180.00   0.0  0
 7DS  CONST_58  H46  C9   N8   C7      0.00   0.0  0
 7DS  CONST_59  H58  N31  C36  C35     0.00   0.0  0
 7DS  CONST_60  C38  N37  C24  C23     0.00   0.0  0
 7DS  CONST_61  C38  N37  C24  C25   180.00   0.0  0
 7DS  CONST_62  H67  N37  C24  C23   180.00   0.0  0
 7DS  CONST_63  C14  C15  N17  C18   180.00   0.0  0
 7DS  CONST_64  O16  C15  N17  C18     0.00   0.0  0
 7DS  CONST_65  O40  C38  N37  C24     0.00   0.0  0
 7DS  CONST_66  O39  C38  N37  C24   180.00   0.0  0
 7DS  CONST_67  H49  N17  C15  C14     0.00   0.0  0
 7DS  Var_01    C34  C33  C32  C20  -178.58   0.0  0
 7DS  Var_02    C33  C32  C20  C18  -120.79  30.0  1
 7DS  Var_03    N31  C36  C35  C34  -116.25  30.0  1
 7DS  Var_04    C36  C35  C34  C33    75.81  30.0  1
 7DS  Var_05    C35  C34  C33  C32  -121.56  30.0  1
 7DS  Var_06    H59  C32  C33  C34     0.79   0.0  0
 7DS  Var_07    C14  C13  C6   C5    -28.11  30.0  2
 7DS  Var_08    C6   C13  C14  C15   177.96   0.0  2
 7DS  Var_09    N17  C15  C14  C13  -178.92  30.0  2
 7DS  Var_10    H68  C41  O39  C38    60.17  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
 7DS  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
 7DS  plan-1   C18  0.020
 7DS  plan-1   C19  0.020
 7DS  plan-1   C21  0.020
 7DS  plan-1   N27  0.020
 7DS  plan-1   C28  0.020
 7DS  plan-1   C29  0.020
 7DS  plan-1   N30  0.020
 7DS  plan-1   H56  0.020
 7DS  plan-1   H57  0.020
 7DS  plan-2   C20  0.020
 7DS  plan-2   C34  0.020
 7DS  plan-2   C33  0.020
 7DS  plan-2   C32  0.020
 7DS  plan-2   H61  0.020
 7DS  plan-2   H59  0.020
 7DS  plan-3   C13  0.020
 7DS  plan-3   C15  0.020
 7DS  plan-3   C6   0.020
 7DS  plan-3   C14  0.020
 7DS  plan-3   H47  0.020
 7DS  plan-3   H48  0.020
 7DS  plan-4   N37  0.020
 7DS  plan-4   C38  0.020
 7DS  plan-4   O39  0.020
 7DS  plan-4   O40  0.020
 7DS  plan-5   C21  0.020
 7DS  plan-5   C22  0.020
 7DS  plan-5   C23  0.020
 7DS  plan-5   C24  0.020
 7DS  plan-5   C25  0.020
 7DS  plan-5   C26  0.020
 7DS  plan-5   C29  0.020
 7DS  plan-5   N31  0.020
 7DS  plan-5   N37  0.020
 7DS  plan-5   H53  0.020
 7DS  plan-5   H54  0.020
 7DS  plan-5   H55  0.020
 7DS  plan-6   C7   0.020
 7DS  plan-6   N8   0.020
 7DS  plan-6   C9   0.020
 7DS  plan-6   N10  0.020
 7DS  plan-6   N11  0.020
 7DS  plan-6   N12  0.020
 7DS  plan-6   H46  0.020
 7DS  plan-7   C13  0.020
 7DS  plan-7   C2   0.020
 7DS  plan-7   C3   0.020
 7DS  plan-7   C4   0.020
 7DS  plan-7   C5   0.020
 7DS  plan-7   C6   0.020
 7DS  plan-7   C7   0.020
 7DS  plan-7   N8   0.020
 7DS  plan-7   H43  0.020
 7DS  plan-7   H44  0.020
 7DS  plan-7   H45  0.020
 7DS  plan-7   CL1  0.020
 7DS  plan-8   C18  0.020
 7DS  plan-8   C15  0.020
 7DS  plan-8   C14  0.020
 7DS  plan-8   O16  0.020
 7DS  plan-8   N17  0.020
 7DS  plan-8   H49  0.020
 7DS  plan-9   C26  0.020
 7DS  plan-9   N31  0.020
 7DS  plan-9   C35  0.020
 7DS  plan-9   C36  0.020
 7DS  plan-9   O42  0.020
 7DS  plan-9   H58  0.020
 7DS  plan-10  C24  0.020
 7DS  plan-10  N37  0.020
 7DS  plan-10  C38  0.020
 7DS  plan-10  H67  0.020

