# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 21:23:41 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)CC(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C
#
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
 V6D  V6D  (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione  ligand  81  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V6D
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
 V6D  C10   C  C     0   0.135  -22.0201  -49.7054  -34.1826
 V6D  C13   C  C1    0  -0.406  -21.9959  -46.4491  -32.3606
 V6D  C17   C  CH1   0  -0.029  -23.8890  -43.3387  -32.6458
 V6D  C21   C  CR5   0   0.347  -26.8256  -45.5578  -30.5110
 V6D  C22   C  CR15  0  -0.571  -26.1045  -45.8184  -29.3877
 V6D  C24   C  C1    0  -0.297  -23.0879  -42.2661  -33.3022
 V6D  C26   C  CH3   0  -0.761  -24.2153  -42.3248  -35.5504
 V6D  C28   C  C1    0  -0.288  -22.4163  -40.0694  -36.1528
 V6D  C01   C  CH2   0  -0.518  -27.9968  -46.3266  -31.0307
 V6D  C02   C  CH2   0  -0.440  -27.6629  -47.0107  -32.3599
 V6D  C03   C  CH1   0  -0.089  -26.7665  -48.2477  -32.2067
 V6D  C04   C  CH2   0  -0.584  -26.2035  -48.6200  -33.5695
 V6D  C05   C  C     0   0.617  -25.2030  -49.7465  -33.5768
 V6D  O06   O  O     0  -0.440  -24.6916  -50.2540  -32.6136
 V6D  O07   O  O2    0  -0.472  -24.9354  -50.0915  -34.8366
 V6D  C08   C  CH1   0   0.012  -23.9280  -51.0682  -35.1391
 V6D  C09   C  CH2   0  -0.505  -22.6051  -50.3444  -35.4081
 V6D  C11   C  C1    0  -0.317  -22.2053  -48.3891  -33.9614
 V6D  C12   C  C1    0  -0.180  -21.7376  -47.7010  -32.7834
 V6D  C14   C  C     0   0.584  -22.8645  -45.4704  -33.0203
 V6D  O15   O  O     0  -0.450  -23.3927  -45.5799  -34.1033
 V6D  O16   O  O2    0  -0.483  -23.0176  -44.4029  -32.2317
 V6D  C18   C  CH2   0  -0.524  -24.5602  -42.8419  -31.3637
 V6D  C19   C  CR5   0   0.053  -25.3177  -43.9553  -30.7192
 V6D  N20   N  N     0  -0.386  -26.3665  -44.4971  -31.2453
 V6D  S23   S  S2    0   0.222  -24.8029  -44.7079  -29.2568
 V6D  C25   C  C     0   0.148  -23.2281  -41.7963  -34.5529
 V6D  C27   C  C1    0  -0.299  -22.3683  -40.6884  -34.9620
 V6D  C29   C  C     0   0.146  -21.5694  -38.9525  -36.5611
 V6D  C30   C  C1    0  -0.292  -21.7765  -38.4238  -37.7788
 V6D  C31   C  CH2   0  -0.330  -21.0799  -37.2701  -38.4238
 V6D  N32   N  NT    0  -0.407  -20.6442  -37.6036  -39.7700
 V6D  C33   C  CH3   0  -0.517  -20.2254  -36.4237  -40.4937
 V6D  C34   C  CH3   0  -0.519  -19.6001  -38.6055  -39.7626
 V6D  C35   C  CH3   0  -0.760  -20.5282  -38.4718  -35.5939
 V6D  C36   C  CH3   0  -0.731  -21.2869  -50.6475  -33.2833
 V6D  C37   C  CH3   0  -0.670  -24.4051  -51.8323  -36.3580
 V6D  N38   N  NH2   0  -0.785  -27.4487  -49.3925  -31.6207
 V6D  H131  H  H     0   0.264  -21.5574  -46.1340  -31.4226
 V6D  H171  H  HCH1  0   0.273  -24.6616  -43.7345  -33.3045
 V6D  H221  H  HCR5  0   0.299  -26.2651  -46.5923  -28.6536
 V6D  H241  H  H     0   0.250  -22.3341  -41.8087  -32.6657
 V6D  H263  H  HCH3  0   0.257  -24.7174  -43.2269  -35.2133
 V6D  H261  H  HCH3  0   0.247  -24.9788  -41.5779  -35.7755
 V6D  H262  H  HCH3  0   0.246  -23.7179  -42.5647  -36.4913
 V6D  H281  H  H     0   0.246  -23.1384  -40.4000  -36.8934
 V6D  H011  H  HCH2  0   0.258  -28.8335  -45.6395  -31.1800
 V6D  H012  H  HCH2  0   0.235  -28.3294  -47.0571  -30.2898
 V6D  H022  H  HCH2  0   0.228  -27.1882  -46.2756  -33.0159
 V6D  H021  H  HCH2  0   0.230  -28.5891  -47.3147  -32.8584
 V6D  H031  H  HCH1  0   0.232  -25.9296  -47.9927  -31.5476
 V6D  H041  H  HCH2  0   0.276  -25.7014  -47.7490  -34.0045
 V6D  H042  H  HCH2  0   0.266  -27.0162  -48.8634  -34.2620
 V6D  H081  H  HCH1  0   0.247  -23.8213  -51.7590  -34.2997
 V6D  H092  H  HCH2  0   0.255  -21.9041  -51.0829  -35.8085
 V6D  H091  H  HCH2  0   0.258  -22.7713  -49.6022  -36.1927
 V6D  H111  H  H     0   0.254  -22.7600  -47.8225  -34.6972
 V6D  H121  H  H     0   0.262  -21.0952  -48.2708  -32.1224
 V6D  H182  H  HCH2  0   0.271  -23.8200  -42.4168  -30.6828
 V6D  H181  H  HCH2  0   0.285  -25.2530  -42.0407  -31.6269
 V6D  H271  H  H     0   0.246  -21.6554  -40.3510  -34.2158
 V6D  H301  H  H     0   0.240  -22.5580  -38.8654  -38.3927
 V6D  H311  H  HCH2  0   0.211  -20.2498  -36.8951  -37.8053
 V6D  H312  H  HCH2  0   0.248  -21.7947  -36.4433  -38.5043
 V6D  H332  H  HCH3  0   0.232  -21.0385  -35.6973  -40.5344
 V6D  H333  H  HCH3  0   0.190  -19.3508  -35.9244  -40.0470
 V6D  H331  H  HCH3  0   0.233  -19.9650  -36.6890  -41.5194
 V6D  H341  H  HCH3  0   0.236  -19.9429  -39.5102  -39.2598
 V6D  H343  H  HCH3  0   0.232  -19.3361  -38.8752  -40.7860
 V6D  H342  H  HCH3  0   0.189  -18.6812  -38.2686  -39.2562
 V6D  H351  H  HCH3  0   0.243  -20.9878  -38.1160  -34.6695
 V6D  H352  H  HCH3  0   0.241  -19.8511  -39.2831  -35.3186
 V6D  H353  H  HCH3  0   0.252  -19.9265  -37.6609  -35.9958
 V6D  H362  H  HCH3  0   0.250  -21.0058  -50.2280  -32.3216
 V6D  H361  H  HCH3  0   0.252  -21.8883  -51.5374  -33.0891
 V6D  H363  H  HCH3  0   0.253  -20.3767  -50.9936  -33.7790
 V6D  H373  H  HCH3  0   0.246  -25.3727  -52.2988  -36.1739
 V6D  H371  H  HCH3  0   0.233  -24.4927  -51.1829  -37.2304
 V6D  H372  H  HCH3  0   0.238  -23.6951  -52.6235  -36.5969
 V6D  H2    H  HNH2  0   0.345  -27.7242  -49.1827  -30.6696
 V6D  H382  H  HNH2  0   0.334  -28.3129  -49.5623  -32.1241

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
 V6D  C34  N32   single    1.447  0.020  1.447
 V6D  C33  N32   single    1.446  0.020  1.446
 V6D  N32  C31   single    1.454  0.020  1.454
 V6D  C31  C30   single    1.494  0.020  1.494
 V6D  C30  C29   double    1.344  0.020  1.344
 V6D  C29  C28   single    1.460  0.020  1.460
 V6D  C29  C35   single    1.500  0.020  1.500
 V6D  C28  C27   double    1.343  0.020  1.343
 V6D  C26  C25   single    1.500  0.020  1.500
 V6D  C37  C08   single    1.516  0.020  1.516
 V6D  C27  C25   single    1.461  0.020  1.461
 V6D  C09  C08   single    1.532  0.020  1.532
 V6D  C09  C10   single    1.501  0.020  1.501
 V6D  C25  C24   double    1.343  0.020  1.343
 V6D  O07  C08   single    1.435  0.020  1.435
 V6D  O07  C05   single    1.333  0.020  1.333
 V6D  C10  C11   double    1.348  0.020  1.348
 V6D  C10  C36   single    1.495  0.020  1.495
 V6D  C24  C17   single    1.491  0.020  1.491
 V6D  O15  C14   double    1.210  0.020  1.210
 V6D  C05  C04   single    1.507  0.020  1.507
 V6D  C05  O06   double    1.203  0.020  1.203
 V6D  C04  C03   single    1.521  0.020  1.521
 V6D  C11  C12   single    1.442  0.020  1.442
 V6D  C17  O16   single    1.436  0.020  1.436
 V6D  C17  C18   single    1.530  0.020  1.530
 V6D  O16  C14   single    1.336  0.020  1.336
 V6D  C14  C13   single    1.465  0.020  1.465
 V6D  C02  C03   single    1.535  0.020  1.535
 V6D  C02  C01   single    1.532  0.020  1.532
 V6D  C03  N38   single    1.456  0.020  1.456
 V6D  C12  C13   double    1.346  0.020  1.346
 V6D  C18  C19   single    1.493  0.020  1.493
 V6D  N20  C19   aromatic  1.292  0.020  1.292
 V6D  N20  C21   aromatic  1.369  0.020  1.369
 V6D  C01  C21   single    1.494  0.020  1.494
 V6D  C19  S23   aromatic  1.723  0.020  1.723
 V6D  C21  C22   aromatic  1.360  0.020  1.360
 V6D  C22  S23   aromatic  1.716  0.020  1.716
 V6D  C13  H131  single    0.930  0.020  1.080
 V6D  C17  H171  single    0.970  0.020  1.090
 V6D  C22  H221  single    0.930  0.020  1.080
 V6D  C24  H241  single    0.930  0.020  1.080
 V6D  C26  H263  single    0.970  0.020  1.090
 V6D  C26  H261  single    0.970  0.020  1.090
 V6D  C26  H262  single    0.970  0.020  1.090
 V6D  C28  H281  single    0.930  0.020  1.080
 V6D  C01  H011  single    0.970  0.020  1.090
 V6D  C01  H012  single    0.970  0.020  1.090
 V6D  C02  H022  single    0.970  0.020  1.090
 V6D  C02  H021  single    0.970  0.020  1.090
 V6D  C03  H031  single    0.970  0.020  1.090
 V6D  C04  H041  single    0.970  0.020  1.090
 V6D  C04  H042  single    0.970  0.020  1.090
 V6D  C08  H081  single    0.970  0.020  1.090
 V6D  C09  H092  single    0.970  0.020  1.090
 V6D  C09  H091  single    0.970  0.020  1.090
 V6D  C11  H111  single    0.930  0.020  1.080
 V6D  C12  H121  single    0.930  0.020  1.080
 V6D  C18  H182  single    0.970  0.020  1.090
 V6D  C18  H181  single    0.970  0.020  1.090
 V6D  C27  H271  single    0.930  0.020  1.080
 V6D  C30  H301  single    0.930  0.020  1.080
 V6D  C31  H311  single    0.970  0.020  1.090
 V6D  C31  H312  single    0.970  0.020  1.090
 V6D  C33  H332  single    0.970  0.020  1.090
 V6D  C33  H333  single    0.970  0.020  1.090
 V6D  C33  H331  single    0.970  0.020  1.090
 V6D  C34  H341  single    0.970  0.020  1.090
 V6D  C34  H343  single    0.970  0.020  1.090
 V6D  C34  H342  single    0.970  0.020  1.090
 V6D  C35  H351  single    0.970  0.020  1.090
 V6D  C35  H352  single    0.970  0.020  1.090
 V6D  C35  H353  single    0.970  0.020  1.090
 V6D  C36  H362  single    0.970  0.020  1.090
 V6D  C36  H361  single    0.970  0.020  1.090
 V6D  C36  H363  single    0.970  0.020  1.090
 V6D  C37  H373  single    0.970  0.020  1.090
 V6D  C37  H371  single    0.970  0.020  1.090
 V6D  C37  H372  single    0.970  0.020  1.090
 V6D  N38  H2    single    0.890  0.020  1.040
 V6D  N38  H382  single    0.890  0.020  1.040

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
 V6D  C36   C10  C11   125.76  3.000
 V6D  C36   C10  C09   114.47  3.000
 V6D  C11   C10  C09   119.76  3.000
 V6D  H131  C13  C14   115.84  3.000
 V6D  H131  C13  C12   117.72  3.000
 V6D  C14   C13  C12   126.40  3.000
 V6D  H171  C17  C18   108.26  3.000
 V6D  H171  C17  O16   109.59  3.000
 V6D  C18   C17  O16   105.38  3.000
 V6D  H171  C17  C24   112.09  3.000
 V6D  C18   C17  C24   111.78  3.000
 V6D  O16   C17  C24   109.51  3.000
 V6D  N20   C21  C01   118.35  3.000
 V6D  C01   C21  C22   127.17  3.000
 V6D  N20   C21  C22   114.43  3.000
 V6D  H221  C22  S23   121.69  3.000
 V6D  H221  C22  C21   128.36  3.000
 V6D  S23   C22  C21   109.95  3.000
 V6D  H241  C24  C25   118.05  3.000
 V6D  H241  C24  C17   114.66  3.000
 V6D  C25   C24  C17   127.26  3.000
 V6D  H262  C26  H261  106.94  3.000
 V6D  H262  C26  H263  107.21  3.000
 V6D  H261  C26  H263  108.00  3.000
 V6D  H262  C26  C25   110.55  3.000
 V6D  H261  C26  C25   110.88  3.000
 V6D  H263  C26  C25   112.99  3.000
 V6D  H281  C28  C29   115.34  3.000
 V6D  H281  C28  C27   119.22  3.000
 V6D  C29   C28  C27   125.44  3.000
 V6D  H012  C01  H011  106.27  3.000
 V6D  H012  C01  C02   110.87  3.000
 V6D  H011  C01  C02   109.22  3.000
 V6D  H012  C01  C21   110.29  3.000
 V6D  H011  C01  C21   108.91  3.000
 V6D  C02   C01  C21   111.14  3.000
 V6D  H021  C02  H022  106.30  3.000
 V6D  H021  C02  C03   108.40  3.000
 V6D  H022  C02  C03   110.36  3.000
 V6D  H021  C02  C01   109.56  3.000
 V6D  H022  C02  C01   108.36  3.000
 V6D  C03   C02  C01   113.61  3.000
 V6D  H031  C03  N38   107.39  3.000
 V6D  H031  C03  C04   108.26  3.000
 V6D  N38   C03  C04   109.98  3.000
 V6D  H031  C03  C02   108.58  3.000
 V6D  N38   C03  C02   113.59  3.000
 V6D  C04   C03  C02   108.91  3.000
 V6D  H042  C04  H041  105.41  3.000
 V6D  H042  C04  C05   108.88  3.000
 V6D  H041  C04  C05   106.75  3.000
 V6D  H042  C04  C03   110.26  3.000
 V6D  H041  C04  C03   109.32  3.000
 V6D  C05   C04  C03   115.67  3.000
 V6D  O07   C05  O06   124.20  3.000
 V6D  O06   C05  C04   126.43  3.000
 V6D  O07   C05  C04   109.35  3.000
 V6D  C08   O07  C05   121.07  3.000
 V6D  H081  C08  C37   109.27  3.000
 V6D  H081  C08  C09   110.45  3.000
 V6D  C37   C08  C09   111.64  3.000
 V6D  H081  C08  O07   109.69  3.000
 V6D  C09   C08  O07   108.76  3.000
 V6D  C37   C08  O07   106.95  3.000
 V6D  H091  C09  H092  107.05  3.000
 V6D  H091  C09  C08   108.40  3.000
 V6D  H092  C09  C08   107.38  3.000
 V6D  H091  C09  C10   110.88  3.000
 V6D  H092  C09  C10   109.66  3.000
 V6D  C08   C09  C10   113.23  3.000
 V6D  H111  C11  C12   118.16  3.000
 V6D  H111  C11  C10   118.06  3.000
 V6D  C12   C11  C10   123.75  3.000
 V6D  H121  C12  C11   116.08  3.000
 V6D  H121  C12  C13   114.28  3.000
 V6D  C11   C12  C13   129.63  3.000
 V6D  O16   C14  O15   123.41  3.000
 V6D  O16   C14  C13   109.62  3.000
 V6D  O15   C14  C13   126.96  3.000
 V6D  C14   O16  C17   119.43  3.000
 V6D  H181  C18  H182  107.15  3.000
 V6D  H181  C18  C19   109.24  3.000
 V6D  H182  C18  C19   111.41  3.000
 V6D  H181  C18  C17   108.35  3.000
 V6D  H182  C18  C17   110.58  3.000
 V6D  C19   C18  C17   110.01  3.000
 V6D  S23   C19  N20   113.87  3.000
 V6D  S23   C19  C18   122.72  3.000
 V6D  N20   C19  C18   123.28  3.000
 V6D  C19   N20  C21   112.24  3.000
 V6D  C19   S23  C22    89.50  3.000
 V6D  C27   C25  C26   117.94  3.000
 V6D  C27   C25  C24   117.68  3.000
 V6D  C26   C25  C24   124.38  3.000
 V6D  H271  C27  C25   115.45  3.000
 V6D  H271  C27  C28   119.32  3.000
 V6D  C25   C27  C28   125.23  3.000
 V6D  C35   C29  C30   124.42  3.000
 V6D  C35   C29  C28   117.87  3.000
 V6D  C30   C29  C28   117.71  3.000
 V6D  H301  C30  C31   113.88  3.000
 V6D  H301  C30  C29   117.56  3.000
 V6D  C31   C30  C29   128.55  3.000
 V6D  H312  C31  H311  106.02  3.000
 V6D  H312  C31  N32   107.49  3.000
 V6D  H311  C31  N32   111.86  3.000
 V6D  H312  C31  C30   108.07  3.000
 V6D  H311  C31  C30   111.84  3.000
 V6D  N32   C31  C30   111.25  3.000
 V6D  C34   N32  C33   111.01  3.000
 V6D  C33   N32  C31   111.29  3.000
 V6D  C34   N32  C31   111.74  3.000
 V6D  H331  C33  H333  107.57  3.000
 V6D  H331  C33  H332  107.74  3.000
 V6D  H333  C33  H332  107.76  3.000
 V6D  H331  C33  N32   109.95  3.000
 V6D  H333  C33  N32   113.38  3.000
 V6D  H332  C33  N32   110.25  3.000
 V6D  H342  C34  H343  107.75  3.000
 V6D  H342  C34  H341  107.69  3.000
 V6D  H343  C34  H341  107.68  3.000
 V6D  H342  C34  N32   113.10  3.000
 V6D  H343  C34  N32   109.94  3.000
 V6D  H341  C34  N32   110.49  3.000
 V6D  H353  C35  H352  107.71  3.000
 V6D  H353  C35  H351  107.63  3.000
 V6D  H352  C35  H351  106.84  3.000
 V6D  H353  C35  C29   112.64  3.000
 V6D  H352  C35  C29   110.78  3.000
 V6D  H351  C35  C29   110.98  3.000
 V6D  H363  C36  H361  106.35  3.000
 V6D  H363  C36  H362  107.97  3.000
 V6D  H361  C36  H362  107.45  3.000
 V6D  H363  C36  C10   109.59  3.000
 V6D  H361  C36  C10   110.53  3.000
 V6D  H362  C36  C10   114.59  3.000
 V6D  H372  C37  H371  108.01  3.000
 V6D  H372  C37  H373  107.74  3.000
 V6D  H371  C37  H373  108.58  3.000
 V6D  H372  C37  C08   109.71  3.000
 V6D  H371  C37  C08   111.61  3.000
 V6D  H373  C37  C08   111.06  3.000
 V6D  H382  N38  H2    105.61  3.000
 V6D  H382  N38  C03   109.33  3.000
 V6D  H2    N38  C03   110.04  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
 V6D  CONST_01  S23   C19  N20  C21     0.00   0.0  0
 V6D  CONST_02  C19   S23  C22  C21     0.00   0.0  0
 V6D  CONST_03  C19   N20  C21  C22     0.00   0.0  0
 V6D  CONST_04  N20   C19  S23  C22     0.00   0.0  0
 V6D  CONST_05  S23   C22  C21  N20     0.00   0.0  0
 V6D  CONST_06  H221  C22  C21  C01     0.00   0.0  0
 V6D  Var_01    C12   C11  C10  C09   176.92   0.0  0
 V6D  Var_02    C14   C13  C12  C11     1.08   0.0  0
 V6D  Var_03    C13   C12  C11  C10  -170.63  30.0  1
 V6D  Var_04    N20   C19  C18  C17   -66.84  30.0  1
 V6D  Var_05    C03   C02  C01  C21    74.92  30.0  1
 V6D  Var_06    C02   C01  C21  C22  -113.60  30.0  1
 V6D  Var_07    O07   C05  C04  C03   171.40  30.0  1
 V6D  Var_08    C11   C10  C09  C08   -98.53  30.0  1
 V6D  Var_09    O16   C14  C13  C12   172.12  30.0  1
 V6D  Var_10    O15   C14  O16  C17     2.45  30.0  1
 V6D  Var_11    H121  C12  C13  C14  -177.74   0.0  0
 V6D  Var_12    H362  C36  C10  C09  -170.34  30.0  3
 V6D  Var_13    C26   C25  C24  C17    -2.43   0.0  2
 V6D  Var_14    C31   C30  C29  C28   178.52   0.0  2
 V6D  Var_15    C29   C28  C27  C25   179.29   0.0  2
 V6D  Var_16    C28   C27  C25  C24  -177.22  30.0  1
 V6D  Var_17    C30   C29  C28  C27  -178.10  30.0  1
 V6D  Var_18    N32   C31  C30  C29   130.87  30.0  2
 V6D  Var_19    C34   N32  C31  C30   -67.26  30.0  3
 V6D  Var_20    H263  C26  C25  C24    -8.27  30.0  3
 V6D  Var_21    H351  C35  C29  C28   -61.09  30.0  3
 V6D  Var_22    H341  C34  N32  C31    58.04  30.0  3
 V6D  Var_23    H332  C33  N32  C31   -57.69  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
 V6D  chir_01  C17  C24  O16  C18  negativ
 V6D  chir_02  C03  C04  C02  N38  negativ
 V6D  chir_03  C08  O07  C37  C09  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
 V6D  plan-1  C21   0.020
 V6D  plan-1  C22   0.020
 V6D  plan-1  C01   0.020
 V6D  plan-1  C18   0.020
 V6D  plan-1  C19   0.020
 V6D  plan-1  N20   0.020
 V6D  plan-1  S23   0.020
 V6D  plan-1  H221  0.020
 V6D  plan-2  C28   0.020
 V6D  plan-2  C29   0.020
 V6D  plan-2  C30   0.020
 V6D  plan-2  C31   0.020
 V6D  plan-2  C35   0.020
 V6D  plan-2  H301  0.020
 V6D  plan-3  C28   0.020
 V6D  plan-3  C25   0.020
 V6D  plan-3  C27   0.020
 V6D  plan-3  C29   0.020
 V6D  plan-3  H281  0.020
 V6D  plan-3  H271  0.020
 V6D  plan-4  C17   0.020
 V6D  plan-4  C24   0.020
 V6D  plan-4  C26   0.020
 V6D  plan-4  C25   0.020
 V6D  plan-4  C27   0.020
 V6D  plan-4  H241  0.020
 V6D  plan-5  C10   0.020
 V6D  plan-5  C09   0.020
 V6D  plan-5  C11   0.020
 V6D  plan-5  C12   0.020
 V6D  plan-5  C36   0.020
 V6D  plan-5  H111  0.020
 V6D  plan-6  C13   0.020
 V6D  plan-6  C14   0.020
 V6D  plan-6  O15   0.020
 V6D  plan-6  O16   0.020
 V6D  plan-7  C04   0.020
 V6D  plan-7  C05   0.020
 V6D  plan-7  O06   0.020
 V6D  plan-7  O07   0.020
 V6D  plan-8  C13   0.020
 V6D  plan-8  C11   0.020
 V6D  plan-8  C12   0.020
 V6D  plan-8  C14   0.020
 V6D  plan-8  H131  0.020
 V6D  plan-8  H121  0.020

