# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 02:33:01 2021
#   Inital geometry file: a 190 line input string
#   Ligand name: N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4
#
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
 TAV  TAV  'N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid'  L-peptide  72  46  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_TAV
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
 TAV  C1    C  CR6   0  -0.217  -73.9957   -8.2636  95.0063
 TAV  C2    C  CR16  0  -0.306  -73.1147   -8.4902  96.0298
 TAV  C3    C  CR66  0   0.121  -72.9873   -9.7877  96.5646
 TAV  C4    C  CR66  0   0.149  -73.7986  -10.8307  96.0489
 TAV  C5    C  CR16  0  -0.285  -74.7273  -10.5393  95.0249
 TAV  C6    C  CR16  0  -0.227  -74.8231   -9.2842  94.4955
 TAV  C9    C  CR16  0  -0.322  -72.0383  -10.0794  97.5733
 TAV  C10   C  CR16  0  -0.310  -73.6424  -12.1367  96.5659
 TAV  C13   C  CR16  0  -0.243  -72.7081  -12.3952  97.5313
 TAV  C14   C  CR16  0  -0.264  -71.8950  -11.3580  98.0383
 TAV  S18   S  S     0   1.355  -73.9872   -6.6822  94.2179
 TAV  O19   O  OS    0  -0.632  -75.2470   -6.5012  93.5246
 TAV  N20   N  NC1   0  -0.828  -72.7990   -6.8006  93.0483
 TAV  C21   C  CR16  0  -0.295  -74.0402   -8.0734  89.8212
 TAV  C22   C  CR16  0  -0.233  -73.8226   -7.2623  90.9191
 TAV  C23   C  CR6   0   0.240  -72.9941   -7.6793  91.9551
 TAV  C24   C  CR6   0  -0.031  -72.3916   -8.9418  91.8883
 TAV  C25   C  CR16  0  -0.331  -72.6293   -9.7681  90.7978
 TAV  C26   C  CR6   0   0.331  -73.4361   -9.3188  89.7687
 TAV  C29   C  C     0   0.540  -71.5506   -9.4887  92.9980
 TAV  C32   C  CR16  0  -0.243  -70.0101   -4.0279  87.4644
 TAV  C33   C  CR16  0  -0.305  -71.0646   -4.5685  86.7795
 TAV  C34   C  CR66  0   0.134  -71.3908   -5.9346  86.9306
 TAV  C35   C  CR66  0   0.141  -70.6026   -6.7345  87.7982
 TAV  C36   C  CR16  0  -0.305  -69.5176   -6.1504  88.4918
 TAV  C37   C  CR16  0  -0.250  -69.2296   -4.8238  88.3295
 TAV  C41   C  CR16  0  -0.300  -72.4792   -6.5240  86.2430
 TAV  C42   C  CR16  0  -0.271  -70.9246   -8.0979  87.9558
 TAV  C45   C  CR6   0  -0.256  -71.9905   -8.6213  87.2753
 TAV  C46   C  CR16  0  -0.231  -72.7870   -7.8432  86.4085
 TAV  N49   N  NT    0  -0.476  -70.4544   -8.7560  93.3515
 TAV  O50   O  O     0  -0.420  -71.8695  -10.5165  93.5599
 TAV  O51   O  OC2   0  -0.591  -73.6662  -10.1057  88.6563
 TAV  O52   O  OS    0  -0.614  -73.1108  -10.8725  86.4386
 TAV  O53   O  OS    0  -0.611  -71.3583  -10.9816  88.2284
 TAV  O54   O  OS    0  -0.640  -73.5024   -5.6855  95.1531
 TAV  C56   C  CH3   0  -0.569  -69.7025   -7.9925  92.3596
 TAV  C57   C  CH1   0  -0.268  -69.7628   -9.1527  94.5557
 TAV  C61   C  C     0   0.593  -69.3812   -7.9559  95.4132
 TAV  O62   O  OH1   0  -0.583  -70.1787   -6.9180  95.2346
 TAV  O63   O  O     0  -0.409  -68.4832   -7.9971  96.2114
 TAV  O65   O  OH1   0  -0.584  -68.6933  -11.2809  96.3797
 TAV  O66   O  O     0  -0.425  -66.7209  -10.5904  95.7382
 TAV  C67   C  CH2   0  -0.614  -68.5566  -10.0595  94.2865
 TAV  H2    H  HCR6  0   0.288  -72.5073   -7.6924  96.4366
 TAV  H5    H  HCR6  0   0.268  -75.3584  -11.3321  94.6440
 TAV  H6    H  HCR6  0   0.284  -75.5271   -9.0819  93.7005
 TAV  H9    H  HCR6  0   0.272  -71.4277   -9.2792  97.9742
 TAV  H10   H  HCR6  0   0.265  -74.2661  -12.9331  96.1790
 TAV  H13   H  HCR6  0   0.269  -72.5883  -13.4002  97.9135
 TAV  H14   H  HCR6  0   0.273  -71.1632  -11.5764  98.8047
 TAV  H20   H  HNC1  0   0.425  -71.8762   -6.8156  93.4740
 TAV  H21   H  HCR6  0   0.291  -74.6669   -7.7349  89.0070
 TAV  H22   H  HCR6  0   0.287  -74.2765   -6.2828  90.9604
 TAV  H25   H  HCR6  0   0.296  -72.1844  -10.7533  90.7611
 TAV  H33   H  HCR6  0   0.268  -71.6588   -3.9546  86.1146
 TAV  H36   H  HCR6  0   0.265  -68.9178   -6.7687  89.1485
 TAV  H37   H  HCR6  0   0.271  -68.4002   -4.3785  88.8623
 TAV  H41   H  HCR6  0   0.275  -73.0736   -5.9118  85.5771
 TAV  H42   H  HCR6  0   0.289  -70.3227   -8.7098  88.6154
 TAV  H46   H  HCR6  0   0.291  -73.6233   -8.2805  85.8803
 TAV  H561  H  HCH3  0   0.269  -70.3622   -7.3955  91.7359
 TAV  H562  H  HCH3  0   0.278  -69.0257   -7.3011  92.8548
 TAV  H563  H  HCH3  0   0.276  -69.1161   -8.6440  91.7100
 TAV  H57   H  HCH1  0   0.301  -70.5000   -9.7003  95.1532
 TAV  H62   H  HOH1  0   0.499  -69.9407   -6.1926  95.8344
 TAV  H65   H  HOH1  0   0.480  -69.5943  -11.4005  96.0540
 TAV  H671  H  HCH2  0   0.298  -67.7969   -9.5320  93.7123
 TAV  H672  H  HCH2  0   0.318  -68.9014  -10.8983  93.6735
 TAV  C64   C  C     0   0.559  -67.8999  -10.6376  95.5193
 TAV  S31   S  S     0   1.460  -72.4474  -10.2883  87.5779
 TAV  H32   H  HCR6  0   0.271  -69.7679   -2.9805  87.3430

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
 TAV  C1   C2    aromatic  1.369  0.020  1.369
 TAV  C1   C6    aromatic  1.410  0.020  1.410
 TAV  C1   S18   single    1.767  0.020  1.767
 TAV  C2   C3    aromatic  1.409  0.020  1.409
 TAV  C2   H2    single    0.930  0.020  1.080
 TAV  C3   C4    aromatic  1.418  0.020  1.418
 TAV  C3   C9    aromatic  1.415  0.020  1.415
 TAV  C4   C5    aromatic  1.413  0.020  1.413
 TAV  C4   C10   aromatic  1.413  0.020  1.413
 TAV  C5   C6    aromatic  1.365  0.020  1.365
 TAV  C5   H5    single    0.930  0.020  1.080
 TAV  C6   H6    single    0.930  0.020  1.080
 TAV  C9   C14   aromatic  1.368  0.020  1.368
 TAV  C9   H9    single    0.930  0.020  1.080
 TAV  C10  C13   aromatic  1.368  0.020  1.368
 TAV  C10  H10   single    0.930  0.020  1.080
 TAV  C13  C14   aromatic  1.412  0.020  1.412
 TAV  C13  H13   single    0.930  0.020  1.080
 TAV  C14  H14   single    0.930  0.020  1.080
 TAV  S18  O19   double    1.449  0.020  1.449
 TAV  S18  N20   single    1.671  0.020  1.671
 TAV  S18  O54   double    1.450  0.020  1.450
 TAV  N20  C23   single    1.416  0.020  1.416
 TAV  N20  H20   single    0.890  0.020  1.040
 TAV  C21  C22   aromatic  1.382  0.020  1.382
 TAV  C21  C26   aromatic  1.385  0.020  1.385
 TAV  C21  H21   single    0.930  0.020  1.080
 TAV  C22  C23   aromatic  1.391  0.020  1.391
 TAV  C22  H22   single    0.930  0.020  1.080
 TAV  C23  C24   aromatic  1.400  0.020  1.400
 TAV  C24  C25   aromatic  1.389  0.020  1.389
 TAV  C24  C29   single    1.496  0.020  1.496
 TAV  C25  C26   aromatic  1.383  0.020  1.383
 TAV  C25  H25   single    0.930  0.020  1.080
 TAV  C26  O51   single    1.382  0.020  1.382
 TAV  C29  N49   single    1.365  0.020  1.365
 TAV  C29  O50   double    1.214  0.020  1.214
 TAV  S31  C45   single    1.755  0.020  1.755
 TAV  S31  O51   single    1.638  0.020  1.638
 TAV  S31  O52   double    1.442  0.020  1.442
 TAV  S31  O53   double    1.446  0.020  1.446
 TAV  C32  C33   aromatic  1.369  0.020  1.369
 TAV  C32  C37   aromatic  1.411  0.020  1.411
 TAV  C32  H32   single    0.930  0.020  1.080
 TAV  C33  C34   aromatic  1.413  0.020  1.413
 TAV  C33  H33   single    0.930  0.020  1.080
 TAV  C34  C35   aromatic  1.419  0.020  1.419
 TAV  C34  C41   aromatic  1.416  0.020  1.416
 TAV  C35  C36   aromatic  1.414  0.020  1.414
 TAV  C35  C42   aromatic  1.410  0.020  1.410
 TAV  C36  C37   aromatic  1.367  0.020  1.367
 TAV  C36  H36   single    0.930  0.020  1.080
 TAV  C37  H37   single    0.930  0.020  1.080
 TAV  C41  C46   aromatic  1.365  0.020  1.365
 TAV  C41  H41   single    0.930  0.020  1.080
 TAV  C42  C45   aromatic  1.369  0.020  1.369
 TAV  C42  H42   single    0.930  0.020  1.080
 TAV  C45  C46   aromatic  1.411  0.020  1.411
 TAV  C46  H46   single    0.930  0.020  1.080
 TAV  N49  C56   single    1.460  0.020  1.460
 TAV  N49  C57   single    1.444  0.020  1.444
 TAV  C56  H561  single    0.970  0.020  1.090
 TAV  C56  H562  single    0.970  0.020  1.090
 TAV  C56  H563  single    0.970  0.020  1.090
 TAV  C57  C61   single    1.521  0.020  1.521
 TAV  C57  C67   single    1.533  0.020  1.533
 TAV  C57  H57   single    0.970  0.020  1.090
 TAV  C61  O62   single    1.321  0.020  1.321
 TAV  C61  O63   double    1.202  0.020  1.202
 TAV  O62  H62   single    0.850  0.020  0.980
 TAV  C64  O65   single    1.335  0.020  1.335
 TAV  C64  O66   double    1.200  0.020  1.200
 TAV  C64  C67   single    1.512  0.020  1.512
 TAV  O65  H65   single    0.850  0.020  0.980
 TAV  C67  H671  single    0.970  0.020  1.090
 TAV  C67  H672  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
 TAV  S18   C1   C6    119.29  3.000
 TAV  S18   C1   C2    118.59  3.000
 TAV  C6    C1   C2    121.91  3.000
 TAV  H2    C2   C3    119.04  3.000
 TAV  H2    C2   C1    121.34  3.000
 TAV  C3    C2   C1    119.62  3.000
 TAV  C9    C3   C4    119.41  3.000
 TAV  C9    C3   C2    121.39  3.000
 TAV  C4    C3   C2    119.17  3.000
 TAV  C10   C4   C5    121.90  3.000
 TAV  C10   C4   C3    118.90  3.000
 TAV  C5    C4   C3    119.20  3.000
 TAV  H5    C5   C6    119.72  3.000
 TAV  H5    C5   C4    119.15  3.000
 TAV  C6    C5   C4    121.11  3.000
 TAV  H6    C6   C5    120.19  3.000
 TAV  H6    C6   C1    120.87  3.000
 TAV  C5    C6   C1    118.94  3.000
 TAV  H9    C9   C14   120.36  3.000
 TAV  H9    C9   C3    119.30  3.000
 TAV  C14   C9   C3    120.34  3.000
 TAV  H10   C10  C13   120.43  3.000
 TAV  H10   C10  C4    119.02  3.000
 TAV  C13   C10  C4    120.54  3.000
 TAV  H13   C13  C14   119.45  3.000
 TAV  H13   C13  C10   120.03  3.000
 TAV  C14   C13  C10   120.52  3.000
 TAV  H14   C14  C13   119.71  3.000
 TAV  H14   C14  C9    120.02  3.000
 TAV  C13   C14  C9    120.27  3.000
 TAV  O54   S18  N20   105.21  3.000
 TAV  O54   S18  O19   120.89  3.000
 TAV  N20   S18  O19   106.98  3.000
 TAV  O54   S18  C1    109.20  3.000
 TAV  N20   S18  C1    104.61  3.000
 TAV  O19   S18  C1    108.72  3.000
 TAV  H20   N20  C23   116.06  3.000
 TAV  H20   N20  S18   110.70  3.000
 TAV  C23   N20  S18   119.09  3.000
 TAV  H21   C21  C26   120.36  3.000
 TAV  H21   C21  C22   120.35  3.000
 TAV  C26   C21  C22   119.28  3.000
 TAV  H22   C22  C23   119.59  3.000
 TAV  H22   C22  C21   119.75  3.000
 TAV  C23   C22  C21   120.63  3.000
 TAV  C24   C23  C22   119.42  3.000
 TAV  C24   C23  N20   122.47  3.000
 TAV  C22   C23  N20   118.11  3.000
 TAV  C29   C24  C25   117.46  3.000
 TAV  C29   C24  C23   122.41  3.000
 TAV  C25   C24  C23   120.02  3.000
 TAV  H25   C25  C26   120.72  3.000
 TAV  H25   C25  C24   119.88  3.000
 TAV  C26   C25  C24   119.40  3.000
 TAV  O51   C26  C25   120.74  3.000
 TAV  O51   C26  C21   118.02  3.000
 TAV  C25   C26  C21   121.23  3.000
 TAV  O50   C29  N49   123.06  3.000
 TAV  O50   C29  C24   120.34  3.000
 TAV  N49   C29  C24   116.57  3.000
 TAV  H32   C32  C37   119.41  3.000
 TAV  H32   C32  C33   119.91  3.000
 TAV  C37   C32  C33   120.68  3.000
 TAV  H33   C33  C34   119.17  3.000
 TAV  H33   C33  C32   120.41  3.000
 TAV  C34   C33  C32   120.42  3.000
 TAV  C41   C34  C35   119.29  3.000
 TAV  C41   C34  C33   121.88  3.000
 TAV  C35   C34  C33   118.83  3.000
 TAV  C42   C35  C36   121.33  3.000
 TAV  C42   C35  C34   119.12  3.000
 TAV  C36   C35  C34   119.55  3.000
 TAV  H36   C36  C37   120.61  3.000
 TAV  H36   C36  C35   119.11  3.000
 TAV  C37   C36  C35   120.28  3.000
 TAV  H37   C37  C36   120.17  3.000
 TAV  H37   C37  C32   119.60  3.000
 TAV  C36   C37  C32   120.24  3.000
 TAV  H41   C41  C46   119.83  3.000
 TAV  H41   C41  C34   119.04  3.000
 TAV  C46   C41  C34   121.13  3.000
 TAV  H42   C42  C45   121.33  3.000
 TAV  H42   C42  C35   119.20  3.000
 TAV  C45   C42  C35   119.48  3.000
 TAV  C46   C45  C42   122.29  3.000
 TAV  C46   C45  S31   118.87  3.000
 TAV  C42   C45  S31   118.70  3.000
 TAV  H46   C46  C45   120.90  3.000
 TAV  H46   C46  C41   120.41  3.000
 TAV  C45   C46  C41   118.70  3.000
 TAV  C57   N49  C56   117.61  3.000
 TAV  C57   N49  C29   116.94  3.000
 TAV  C56   N49  C29   121.22  3.000
 TAV  S31   O51  C26   118.01  3.000
 TAV  H563  C56  H562  108.45  3.000
 TAV  H563  C56  H561  108.22  3.000
 TAV  H562  C56  H561  106.87  3.000
 TAV  H563  C56  N49   111.65  3.000
 TAV  H562  C56  N49   110.11  3.000
 TAV  H561  C56  N49   111.38  3.000
 TAV  H57   C57  C67   109.24  3.000
 TAV  H57   C57  C61   104.75  3.000
 TAV  C67   C57  C61   111.54  3.000
 TAV  H57   C57  N49   105.65  3.000
 TAV  C67   C57  N49   113.14  3.000
 TAV  C61   C57  N49   111.97  3.000
 TAV  O63   C61  O62   124.59  3.000
 TAV  O63   C61  C57   122.33  3.000
 TAV  O62   C61  C57   112.99  3.000
 TAV  H62   O62  C61   110.82  3.000
 TAV  H65   O65  C64   113.38  3.000
 TAV  H672  C67  H671  107.20  3.000
 TAV  H672  C67  C64   107.49  3.000
 TAV  H671  C67  C64   108.20  3.000
 TAV  H672  C67  C57   107.69  3.000
 TAV  H671  C67  C57   110.80  3.000
 TAV  C64   C67  C57   115.14  3.000
 TAV  C67   C64  O66   124.09  3.000
 TAV  C67   C64  O65   116.84  3.000
 TAV  O66   C64  O65   119.02  3.000
 TAV  O53   S31  O52   120.52  3.000
 TAV  O53   S31  O51   108.54  3.000
 TAV  O52   S31  O51   102.89  3.000
 TAV  O53   S31  C45   109.70  3.000
 TAV  O52   S31  C45   111.62  3.000
 TAV  O51   S31  C45   101.62  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
 TAV  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 TAV  CONST_02  C9    C3   C2   C1    180.00   0.0  0
 TAV  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 TAV  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 TAV  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 TAV  CONST_06  C10   C4   C3   C2    180.00   0.0  0
 TAV  CONST_07  C14   C9   C3   C2    180.00   0.0  0
 TAV  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 TAV  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 TAV  CONST_10  C13   C10  C4   C3      0.00   0.0  0
 TAV  CONST_11  C13   C14  C9   C3      0.00   0.0  0
 TAV  CONST_12  C14   C9   C3   C4      0.00   0.0  0
 TAV  CONST_13  C14   C13  C10  C4      0.00   0.0  0
 TAV  CONST_14  C9    C3   C4   C5    180.00   0.0  0
 TAV  CONST_15  C13   C10  C4   C5    180.00   0.0  0
 TAV  CONST_16  C10   C4   C5   C6    180.00   0.0  0
 TAV  CONST_17  C10   C4   C3   C9      0.00   0.0  0
 TAV  CONST_18  C10   C13  C14  C9      0.00   0.0  0
 TAV  CONST_19  C24   C23  C22  C21     0.00   0.0  0
 TAV  CONST_20  C24   C25  C26  C21     0.00   0.0  0
 TAV  CONST_21  C25   C26  C21  C22     0.00   0.0  0
 TAV  CONST_22  C25   C24  C23  C22     0.00   0.0  0
 TAV  CONST_23  C26   C21  C22  C23     0.00   0.0  0
 TAV  CONST_24  C26   C25  C24  C23     0.00   0.0  0
 TAV  CONST_25  C35   C34  C33  C32     0.00   0.0  0
 TAV  CONST_26  C41   C34  C33  C32   180.00   0.0  0
 TAV  CONST_27  C35   C36  C37  C32     0.00   0.0  0
 TAV  CONST_28  C36   C37  C32  C33     0.00   0.0  0
 TAV  CONST_29  C36   C35  C34  C33     0.00   0.0  0
 TAV  CONST_30  C42   C35  C34  C33   180.00   0.0  0
 TAV  CONST_31  C46   C41  C34  C33   180.00   0.0  0
 TAV  CONST_32  C37   C32  C33  C34     0.00   0.0  0
 TAV  CONST_33  C37   C36  C35  C34     0.00   0.0  0
 TAV  CONST_34  C45   C42  C35  C34     0.00   0.0  0
 TAV  CONST_35  C45   C46  C41  C34     0.00   0.0  0
 TAV  CONST_36  C46   C41  C34  C35     0.00   0.0  0
 TAV  CONST_37  C46   C45  C42  C35     0.00   0.0  0
 TAV  CONST_38  C41   C34  C35  C36   180.00   0.0  0
 TAV  CONST_39  C45   C42  C35  C36   180.00   0.0  0
 TAV  CONST_40  C42   C35  C36  C37   180.00   0.0  0
 TAV  CONST_41  C42   C35  C34  C41     0.00   0.0  0
 TAV  CONST_42  C42   C45  C46  C41     0.00   0.0  0
 TAV  CONST_43  S18   C1   C2   C3    180.00   0.0  0
 TAV  CONST_44  S18   C1   C6   C5    180.00   0.0  0
 TAV  CONST_45  C21   C22  C23  N20   180.00   0.0  0
 TAV  CONST_46  C25   C24  C23  N20   180.00   0.0  0
 TAV  CONST_47  O51   C26  C21  C22   180.00   0.0  0
 TAV  CONST_48  C29   C24  C23  C22   180.00   0.0  0
 TAV  CONST_49  O51   C26  C25  C24   180.00   0.0  0
 TAV  CONST_50  C29   C24  C25  C26   180.00   0.0  0
 TAV  CONST_51  C35   C42  C45  S31   180.00   0.0  0
 TAV  CONST_52  C41   C46  C45  S31   180.00   0.0  0
 TAV  CONST_53  H5    C5   C6   C1    180.00   0.0  0
 TAV  CONST_54  H6    C6   C1   C2    180.00   0.0  0
 TAV  CONST_55  H9    C9   C3   C2      0.00   0.0  0
 TAV  CONST_56  H10   C10  C4   C3    180.00   0.0  0
 TAV  CONST_57  H14   C14  C9   C3    180.00   0.0  0
 TAV  CONST_58  H2    C2   C3   C4    180.00   0.0  0
 TAV  CONST_59  H13   C13  C10  C4    180.00   0.0  0
 TAV  CONST_60  H25   C25  C26  C21   180.00   0.0  0
 TAV  CONST_61  H21   C21  C22  C23   180.00   0.0  0
 TAV  CONST_62  H22   C22  C23  C24   180.00   0.0  0
 TAV  CONST_63  H36   C36  C37  C32   180.00   0.0  0
 TAV  CONST_64  H37   C37  C32  C33   180.00   0.0  0
 TAV  CONST_65  H41   C41  C34  C33     0.00   0.0  0
 TAV  CONST_66  H32   C32  C33  C34   180.00   0.0  0
 TAV  CONST_67  H42   C42  C35  C34   180.00   0.0  0
 TAV  CONST_68  H46   C46  C41  C34   180.00   0.0  0
 TAV  CONST_69  H33   C33  C34  C35   180.00   0.0  0
 TAV  CONST_74  C57   N49  C29  C24   180.00   0.0  0
 TAV  CONST_76  C57   N49  C29  O50     0.00   0.0  0
 TAV  CONST_77  H62   O62  C61  C57   180.00   0.0  0
 TAV  CONST_78  H65   O65  C64  O66   180.00   0.0  0
 TAV  Var_01    C23   N20  S18  C1     66.72  30.0  3
 TAV  Var_02    O19   S18  C1   C2   -160.49  30.0  2
 TAV  Var_03    N49   C29  C24  C23   -58.85  30.0  2
 TAV  Var_04    C45   S31  O51  C26   -51.35  30.0  2
 TAV  Var_05    O51   S31  C45  C42    97.55  30.0  1
 TAV  Var_06    O65   C64  C67  C57    52.88  30.0  2
 TAV  Var_07    H561  C56  N49  C29    48.25  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
 TAV  chir_01  C57  N49  C61  C67  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
 TAV  plan-1  N20  0.020
 TAV  plan-1  C21  0.020
 TAV  plan-1  C22  0.020
 TAV  plan-1  C23  0.020
 TAV  plan-1  C24  0.020
 TAV  plan-1  C25  0.020
 TAV  plan-1  C26  0.020
 TAV  plan-1  C29  0.020
 TAV  plan-1  O51  0.020
 TAV  plan-1  H21  0.020
 TAV  plan-1  H22  0.020
 TAV  plan-1  H25  0.020
 TAV  plan-2  C1   0.020
 TAV  plan-2  C2   0.020
 TAV  plan-2  C3   0.020
 TAV  plan-2  C4   0.020
 TAV  plan-2  C5   0.020
 TAV  plan-2  C6   0.020
 TAV  plan-2  C9   0.020
 TAV  plan-2  C10  0.020
 TAV  plan-2  C13  0.020
 TAV  plan-2  C14  0.020
 TAV  plan-2  S18  0.020
 TAV  plan-2  H2   0.020
 TAV  plan-2  H5   0.020
 TAV  plan-2  H6   0.020
 TAV  plan-2  H9   0.020
 TAV  plan-2  H10  0.020
 TAV  plan-2  H13  0.020
 TAV  plan-2  H14  0.020
 TAV  plan-3  C32  0.020
 TAV  plan-3  C33  0.020
 TAV  plan-3  C34  0.020
 TAV  plan-3  C35  0.020
 TAV  plan-3  C36  0.020
 TAV  plan-3  C37  0.020
 TAV  plan-3  C41  0.020
 TAV  plan-3  C42  0.020
 TAV  plan-3  C45  0.020
 TAV  plan-3  C46  0.020
 TAV  plan-3  H33  0.020
 TAV  plan-3  H36  0.020
 TAV  plan-3  H37  0.020
 TAV  plan-3  H41  0.020
 TAV  plan-3  H42  0.020
 TAV  plan-3  H46  0.020
 TAV  plan-3  S31  0.020
 TAV  plan-3  H32  0.020
 TAV  plan-4  C24  0.020
 TAV  plan-4  C29  0.020
 TAV  plan-4  N49  0.020
 TAV  plan-4  O50  0.020
 TAV  plan-4  C56  0.020
 TAV  plan-4  C57  0.020
 TAV  plan-5  S18  0.020
 TAV  plan-5  N20  0.020
 TAV  plan-5  C23  0.020
 TAV  plan-5  H20  0.020
 TAV  plan-6  C57  0.020
 TAV  plan-6  C61  0.020
 TAV  plan-6  O62  0.020
 TAV  plan-6  O63  0.020
 TAV  plan-6  H62  0.020
 TAV  plan-7  O65  0.020
 TAV  plan-7  O66  0.020
 TAV  plan-7  C67  0.020
 TAV  plan-7  H65  0.020
 TAV  plan-7  C64  0.020

