# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 23:29:53 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N
#
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
 1TS  1TS  N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-(4-carbamimidoylbenzyl)-L-prolinamide  peptide  81  47  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TS
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
 1TS  S8    S   S     0   1.381   -1.1724   3.3136  -0.9092
 1TS  CL    CL  CL    0  -0.075    2.4614   2.3523   2.9701
 1TS  C35   C   CR6   0  -0.234    0.5037   3.0645  -0.4182
 1TS  C10   C   CH3   0  -0.447    5.2843   1.6061  -0.1331
 1TS  O9    O   O2    0  -0.448    4.2341   1.8482   0.7922
 1TS  C5    C   CR6   0   0.461    3.0604   2.2817   0.3395
 1TS  O1    O   OS    0  -0.651   -1.1892   3.9711  -2.2036
 1TS  O10   O   OS    0  -0.648   -1.8852   3.8856   0.2195
 1TS  C7    C   CR16  0  -0.194    1.4754   2.8556  -1.3832
 1TS  C3    C   CR16  0  -0.208    0.8001   2.9255   0.9317
 1TS  C6    C   CR16  0  -0.376    2.7499   2.4767  -1.0059
 1TS  C4    C   CR6   0  -0.139    2.0728   2.5440   1.2992
 1TS  C13   C   C     0   0.590   -0.4904   0.1721   0.1144
 1TS  N11   N   NC1   0  -0.705   -1.8115   1.8091  -1.1719
 1TS  O14   O   O     0  -0.469    0.2812   0.0580  -0.8256
 1TS  C15   C   CH2   0  -0.401   -6.4883   0.3150  -1.5229
 1TS  C31   C   CR6   0   0.143   -7.4146  -0.6659  -0.8475
 1TS  C32   C   CR16  0  -0.282   -7.5059  -0.7115   0.5440
 1TS  C33   C   CR16  0  -0.224   -8.3349  -1.6252   1.1667
 1TS  C44   C   CR6   0  -0.008   -9.0915  -2.5072   0.3930
 1TS  C8    C   CR16  0  -0.224   -9.0140  -2.4697  -0.9972
 1TS  C9    C   CR16  0  -0.292   -8.1754  -1.5506  -1.6054
 1TS  C40   C   CSP   0   0.057   -9.9509  -3.4505   1.0319
 1TS  N63   N   NS    0  -0.253  -10.6458  -4.2106   1.5490
 1TS  C45   C   CH1   0  -0.250   -1.8498   0.8504  -0.0815
 1TS  C12   C   CH2   0  -0.580   -2.8999  -0.2083  -0.4086
 1TS  C46   C   C     0   0.594   -4.2934   0.3903  -0.4125
 1TS  O22   O   O     0  -0.490   -4.6428   1.1961   0.4363
 1TS  N14   N   NH1   0  -0.625   -5.0963  -0.0569  -1.3898
 1TS  N15   N   NT    0  -0.487   -0.2121  -0.3061   1.3340
 1TS  C16   C   CH1   0  -0.161    1.0758  -0.9264   1.6012
 1TS  C17   C   C     0   0.580    1.4715  -1.9429   0.5401
 1TS  O18   O   O     0  -0.490    0.7252  -2.8430   0.1942
 1TS  C34   C   CH2   0  -0.470    0.8765  -1.5615   2.9764
 1TS  C1    C   CH2   0  -0.481   -0.0884  -0.5976   3.6554
 1TS  C2    C   CH2   0  -0.284   -1.0429  -0.2072   2.5335
 1TS  N19   N   NH1   0  -0.636    2.7308  -1.8037   0.1007
 1TS  C20   C   CH2   0  -0.320    3.3252  -2.6528  -0.9093
 1TS  C21   C   CR6   0   0.045    4.8228  -2.5290  -0.8576
 1TS  C26   C   CR16  0  -0.262    5.5262  -2.9662   0.2611
 1TS  C25   C   CR16  0  -0.278    6.9044  -2.8424   0.3228
 1TS  C24   C   CR6   0   0.045    7.6140  -2.2693  -0.7326
 1TS  C27   C   C     0   0.331    9.0952  -2.1199  -0.6924
 1TS  N29   N   N     0  -0.648    9.6359  -1.1914  -1.3831
 1TS  N28   N   NH2   0  -0.822    9.7457  -2.9848   0.1418
 1TS  C23   C   CR16  0  -0.258    6.9090  -1.8184  -1.8439
 1TS  C22   C   CR16  0  -0.289    5.5304  -1.9515  -1.9062
 1TS  H110  H   HCH3  0   0.250    5.5576   2.5130  -0.6756
 1TS  H210  H   HCH3  0   0.273    6.1345   1.2728   0.4551
 1TS  H310  H   HCH3  0   0.229    5.0225   0.8247  -0.8512
 1TS  H7    H   HCR6  0   0.292    1.2525   2.9724  -2.4349
 1TS  H3    H   HCR6  0   0.308    0.0552   3.1096   1.6948
 1TS  H6    H   HCR6  0   0.307    3.4934   2.3179  -1.7746
 1TS  HN11  H   HNC1  0   0.409   -1.4726   1.4110  -2.0437
 1TS  H115  H   HCH2  0   0.277   -6.6270   1.3133  -1.1093
 1TS  H215  H   HCH2  0   0.281   -6.7209   0.3722  -2.5858
 1TS  H32   H   HCR6  0   0.270   -6.9266  -0.0245   1.1462
 1TS  H33   H   HCR6  0   0.281   -8.3993  -1.6643   2.2445
 1TS  H8    H   HCR6  0   0.282   -9.6015  -3.1530  -1.5952
 1TS  H9    H   HCR6  0   0.271   -8.1151  -1.5232  -2.6862
 1TS  H45   H   HCH1  0   0.296   -2.1702   1.3765   0.8182
 1TS  H112  H   HCH2  0   0.284   -2.6589  -0.6886  -1.3591
 1TS  H212  H   HCH2  0   0.303   -2.8878  -0.9985   0.3487
 1TS  HN14  H   HNH1  0   0.409   -4.7388  -0.7465  -2.0312
 1TS  H16   H   HCH1  0   0.259    1.8417  -0.1466   1.6714
 1TS  H134  H   HCH2  0   0.268    1.8190  -1.6762   3.5089
 1TS  H234  H   HCH2  0   0.253    0.4192  -2.5474   2.8711
 1TS  H11   H   HCH2  0   0.242    0.4468   0.2823   4.0153
 1TS  H21   H   HCH2  0   0.266   -0.6120  -1.0426   4.4996
 1TS  H12   H   HCH2  0   0.256   -1.8876  -0.8985   2.4792
 1TS  H22   H   HCH2  0   0.260   -1.4364   0.8003   2.6699
 1TS  HN19  H   HNH1  0   0.388    3.2377  -0.9743   0.3622
 1TS  H120  H   HCH2  0   0.265    3.0220  -3.6842  -0.7215
 1TS  H220  H   HCH2  0   0.258    2.9593  -2.3858  -1.9050
 1TS  H26   H   HCR6  0   0.259    4.9945  -3.4078   1.0953
 1TS  H25   H   HCR6  0   0.259    7.4181  -3.1839   1.2122
 1TS  H129  H   H     0   0.324   10.6486  -1.2133  -1.2969
 1TS  H128  H   HNH2  0   0.394    9.3339  -3.8890   0.3051
 1TS  H228  H   HNH2  0   0.391   10.7516  -3.0094   0.0836
 1TS  H23   H   HCR6  0   0.256    7.4448  -1.3663  -2.6673
 1TS  H22A  H   HCR6  0   0.260    4.9994  -1.5987  -2.7822

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
 1TS  O18  C17   double    1.219  0.020  1.219
 1TS  C20  N19   single    1.447  0.020  1.447
 1TS  C20  C21   single    1.504  0.020  1.504
 1TS  C34  C1    single    1.524  0.020  1.524
 1TS  C34  C16   single    1.528  0.020  1.528
 1TS  C1   C2    single    1.524  0.020  1.524
 1TS  C17  N19   single    1.341  0.020  1.341
 1TS  C17  C16   single    1.522  0.020  1.522
 1TS  C21  C26   aromatic  1.392  0.020  1.392
 1TS  C21  C22   aromatic  1.391  0.020  1.391
 1TS  C2   N15   single    1.462  0.020  1.462
 1TS  C16  N15   single    1.454  0.020  1.454
 1TS  C26  C25   aromatic  1.385  0.020  1.385
 1TS  O22  C46   double    1.221  0.020  1.221
 1TS  C12  C46   single    1.517  0.020  1.517
 1TS  C12  C45   single    1.527  0.020  1.527
 1TS  C22  C23   aromatic  1.386  0.020  1.386
 1TS  C46  N14   single    1.342  0.020  1.342
 1TS  N15  C13   single    1.339  0.020  1.339
 1TS  N14  C15   single    1.447  0.020  1.447
 1TS  C15  C31   single    1.509  0.020  1.509
 1TS  C25  C24   aromatic  1.395  0.020  1.395
 1TS  C13  C45   single    1.532  0.020  1.532
 1TS  C13  O14   double    1.222  0.020  1.222
 1TS  C23  C24   aromatic  1.391  0.020  1.391
 1TS  C45  N11   single    1.452  0.020  1.452
 1TS  C24  C27   single    1.489  0.020  1.489
 1TS  C31  C32   aromatic  1.395  0.020  1.395
 1TS  C31  C9    aromatic  1.391  0.020  1.391
 1TS  C32  C33   aromatic  1.382  0.020  1.382
 1TS  N11  S8    single    1.656  0.020  1.656
 1TS  C27  N28   single    1.366  0.020  1.366
 1TS  C27  N29   double    1.277  0.020  1.277
 1TS  C6   C7    aromatic  1.382  0.020  1.382
 1TS  C6   C5    aromatic  1.395  0.020  1.395
 1TS  C7   C35   aromatic  1.385  0.020  1.385
 1TS  C10  O9    single    1.420  0.020  1.420
 1TS  O1   S8    double    1.452  0.020  1.452
 1TS  C9   C8    aromatic  1.385  0.020  1.385
 1TS  C5   O9    single    1.331  0.020  1.331
 1TS  C5   C4    aromatic  1.402  0.020  1.402
 1TS  C33  C44   aromatic  1.396  0.020  1.396
 1TS  C35  S8    single    1.764  0.020  1.764
 1TS  C35  C3    aromatic  1.389  0.020  1.389
 1TS  S8   O10   double    1.452  0.020  1.452
 1TS  C4   C3    aromatic  1.379  0.020  1.379
 1TS  C4   CL    single    1.726  0.020  1.726
 1TS  C8   C44   aromatic  1.393  0.020  1.393
 1TS  C44  C40   single    1.427  0.020  1.427
 1TS  C40  N63   triple    1.152  0.020  1.152
 1TS  C1   H11   single    0.970  0.020  1.090
 1TS  C1   H21   single    0.970  0.020  1.090
 1TS  C2   H12   single    0.970  0.020  1.090
 1TS  C2   H22   single    0.970  0.020  1.090
 1TS  C3   H3    single    0.930  0.020  1.080
 1TS  C6   H6    single    0.930  0.020  1.080
 1TS  C7   H7    single    0.930  0.020  1.080
 1TS  C8   H8    single    0.930  0.020  1.080
 1TS  C9   H9    single    0.930  0.020  1.080
 1TS  C10  H110  single    0.970  0.020  1.090
 1TS  C10  H210  single    0.970  0.020  1.090
 1TS  C10  H310  single    0.970  0.020  1.090
 1TS  N11  HN11  single    0.890  0.020  1.040
 1TS  C12  H112  single    0.970  0.020  1.090
 1TS  C12  H212  single    0.970  0.020  1.090
 1TS  N14  HN14  single    0.860  0.020  1.020
 1TS  C15  H115  single    0.970  0.020  1.090
 1TS  C15  H215  single    0.970  0.020  1.090
 1TS  C16  H16   single    0.970  0.020  1.090
 1TS  N19  HN19  single    0.860  0.020  1.020
 1TS  C20  H120  single    0.970  0.020  1.090
 1TS  C20  H220  single    0.970  0.020  1.090
 1TS  C22  H22A  single    0.930  0.020  1.080
 1TS  C23  H23   single    0.930  0.020  1.080
 1TS  C25  H25   single    0.930  0.020  1.080
 1TS  C26  H26   single    0.930  0.020  1.080
 1TS  N28  H128  single    0.890  0.020  1.040
 1TS  N28  H228  single    0.890  0.020  1.040
 1TS  N29  H129  single    0.890  0.020  1.040
 1TS  C32  H32   single    0.930  0.020  1.080
 1TS  C33  H33   single    0.930  0.020  1.080
 1TS  C34  H134  single    0.970  0.020  1.090
 1TS  C34  H234  single    0.970  0.020  1.090
 1TS  C45  H45   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
 1TS  N11   S8   O10   106.97  3.000
 1TS  O10   S8   O1    120.58  3.000
 1TS  N11   S8   O1    105.41  3.000
 1TS  O10   S8   C35   107.79  3.000
 1TS  O1    S8   C35   108.85  3.000
 1TS  N11   S8   C35   106.42  3.000
 1TS  C3    C35  C7    120.81  3.000
 1TS  C3    C35  S8    119.17  3.000
 1TS  C7    C35  S8    119.59  3.000
 1TS  H310  C10  H210  108.90  3.000
 1TS  H310  C10  H110  109.11  3.000
 1TS  H210  C10  H110  109.16  3.000
 1TS  H310  C10  O9    111.88  3.000
 1TS  H210  C10  O9    106.15  3.000
 1TS  H110  C10  O9    111.55  3.000
 1TS  C5    O9   C10   119.08  3.000
 1TS  C4    C5   C6    118.52  3.000
 1TS  C4    C5   O9    116.71  3.000
 1TS  C6    C5   O9    124.76  3.000
 1TS  H7    C7   C6    119.02  3.000
 1TS  H7    C7   C35   121.11  3.000
 1TS  C6    C7   C35   119.86  3.000
 1TS  H3    C3   C4    119.64  3.000
 1TS  H3    C3   C35   121.42  3.000
 1TS  C4    C3   C35   118.93  3.000
 1TS  H6    C6   C7    118.71  3.000
 1TS  H6    C6   C5    120.82  3.000
 1TS  C7    C6   C5    120.47  3.000
 1TS  C3    C4   C5    121.31  3.000
 1TS  C3    C4   CL    119.78  3.000
 1TS  C5    C4   CL    118.90  3.000
 1TS  N15   C13  C45   117.32  3.000
 1TS  C45   C13  O14   120.23  3.000
 1TS  N15   C13  O14   122.43  3.000
 1TS  HN11  N11  C45   113.21  3.000
 1TS  HN11  N11  S8    111.30  3.000
 1TS  C45   N11  S8    119.40  3.000
 1TS  H215  C15  H115  107.16  3.000
 1TS  H215  C15  N14   107.98  3.000
 1TS  H115  C15  N14   108.85  3.000
 1TS  H215  C15  C31   109.87  3.000
 1TS  H115  C15  C31   110.34  3.000
 1TS  N14   C15  C31   112.48  3.000
 1TS  C9    C31  C32   119.12  3.000
 1TS  C9    C31  C15   120.35  3.000
 1TS  C32   C31  C15   120.53  3.000
 1TS  H32   C32  C33   119.35  3.000
 1TS  H32   C32  C31   119.96  3.000
 1TS  C33   C32  C31   120.68  3.000
 1TS  H33   C33  C44   119.85  3.000
 1TS  H33   C33  C32   120.61  3.000
 1TS  C44   C33  C32   119.54  3.000
 1TS  C40   C44  C8    119.88  3.000
 1TS  C40   C44  C33   119.73  3.000
 1TS  C8    C44  C33   120.39  3.000
 1TS  H8    C8   C9    120.36  3.000
 1TS  H8    C8   C44   120.31  3.000
 1TS  C9    C8   C44   119.33  3.000
 1TS  H9    C9   C8    119.27  3.000
 1TS  H9    C9   C31   119.81  3.000
 1TS  C8    C9   C31   120.92  3.000
 1TS  N63   C40  C44   180.00  3.000
 1TS  H45   C45  C12   108.02  3.000
 1TS  H45   C45  N11   107.98  3.000
 1TS  C12   C45  N11   108.37  3.000
 1TS  H45   C45  C13   111.64  3.000
 1TS  N11   C45  C13   111.40  3.000
 1TS  C12   C45  C13   109.32  3.000
 1TS  H212  C12  H112  106.40  3.000
 1TS  H212  C12  C46   107.27  3.000
 1TS  H112  C12  C46   111.97  3.000
 1TS  H212  C12  C45   110.17  3.000
 1TS  H112  C12  C45   109.86  3.000
 1TS  C46   C12  C45   111.03  3.000
 1TS  N14   C46  O22   123.71  3.000
 1TS  N14   C46  C12   114.85  3.000
 1TS  O22   C46  C12   121.43  3.000
 1TS  HN14  N14  C46   118.66  3.000
 1TS  HN14  N14  C15   117.31  3.000
 1TS  C46   N14  C15   123.85  3.000
 1TS  C2    N15  C16   112.41  3.000
 1TS  C16   N15  C13   120.24  3.000
 1TS  C2    N15  C13   127.21  3.000
 1TS  H16   C16  C34   109.23  3.000
 1TS  H16   C16  C17   109.78  3.000
 1TS  C34   C16  C17   112.57  3.000
 1TS  H16   C16  N15   109.11  3.000
 1TS  C17   C16  N15   112.77  3.000
 1TS  C34   C16  N15   103.13  3.000
 1TS  N19   C17  O18   123.95  3.000
 1TS  N19   C17  C16   113.79  3.000
 1TS  O18   C17  C16   122.12  3.000
 1TS  H234  C34  H134  108.34  3.000
 1TS  H234  C34  C1    110.43  3.000
 1TS  H134  C34  C1    113.39  3.000
 1TS  H234  C34  C16   110.07  3.000
 1TS  H134  C34  C16   111.79  3.000
 1TS  C1    C34  C16   102.75  3.000
 1TS  H21   C1   H11   108.05  3.000
 1TS  H21   C1   C2    111.99  3.000
 1TS  H11   C1   C2    110.09  3.000
 1TS  H21   C1   C34   113.05  3.000
 1TS  H11   C1   C34   110.28  3.000
 1TS  C2    C1   C34   103.34  3.000
 1TS  H22   C2   H12   108.16  3.000
 1TS  H22   C2   C1    111.76  3.000
 1TS  H12   C2   C1    111.02  3.000
 1TS  H22   C2   N15   111.73  3.000
 1TS  H12   C2   N15   110.83  3.000
 1TS  C1    C2   N15   103.34  3.000
 1TS  HN19  N19  C20   117.25  3.000
 1TS  HN19  N19  C17   118.25  3.000
 1TS  C20   N19  C17   123.61  3.000
 1TS  H220  C20  H120  107.11  3.000
 1TS  H220  C20  C21   110.14  3.000
 1TS  H120  C20  C21   110.41  3.000
 1TS  H220  C20  N19   110.77  3.000
 1TS  H120  C20  N19   108.68  3.000
 1TS  C21   C20  N19   109.69  3.000
 1TS  C22   C21  C26   118.64  3.000
 1TS  C22   C21  C20   121.01  3.000
 1TS  C26   C21  C20   120.34  3.000
 1TS  H26   C26  C25   119.37  3.000
 1TS  H26   C26  C21   119.93  3.000
 1TS  C25   C26  C21   120.70  3.000
 1TS  H25   C25  C24   120.65  3.000
 1TS  H25   C25  C26   118.73  3.000
 1TS  C24   C25  C26   120.61  3.000
 1TS  C23   C24  C27   119.54  3.000
 1TS  C27   C24  C25   121.79  3.000
 1TS  C23   C24  C25   118.66  3.000
 1TS  N28   C27  N29   126.07  3.000
 1TS  N29   C27  C24   118.64  3.000
 1TS  N28   C27  C24   115.24  3.000
 1TS  H129  N29  C27   111.11  3.000
 1TS  H228  N28  H128  113.30  3.000
 1TS  H228  N28  C27   117.08  3.000
 1TS  H128  N28  C27   118.21  3.000
 1TS  H23   C23  C22   119.91  3.000
 1TS  H23   C23  C24   119.51  3.000
 1TS  C22   C23  C24   120.58  3.000
 1TS  H22A  C22  C23   119.50  3.000
 1TS  H22A  C22  C21   119.70  3.000
 1TS  C23   C22  C21   120.80  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
 1TS  CONST_01  C5    C6   C7   C35     0.00   0.0  0
 1TS  CONST_02  C5    C4   C3   C35     0.00   0.0  0
 1TS  CONST_03  C4    C5   C6   C7      0.00   0.0  0
 1TS  CONST_04  C4    C3   C35  C7      0.00   0.0  0
 1TS  CONST_05  C6    C7   C35  C3      0.00   0.0  0
 1TS  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 1TS  CONST_07  C44   C33  C32  C31     0.00   0.0  0
 1TS  CONST_08  C44   C8   C9   C31     0.00   0.0  0
 1TS  CONST_09  C8    C9   C31  C32     0.00   0.0  0
 1TS  CONST_10  C8    C44  C33  C32     0.00   0.0  0
 1TS  CONST_11  C9    C31  C32  C33     0.00   0.0  0
 1TS  CONST_12  C9    C8   C44  C33     0.00   0.0  0
 1TS  CONST_13  C24   C25  C26  C21     0.00   0.0  0
 1TS  CONST_14  C24   C23  C22  C21     0.00   0.0  0
 1TS  CONST_15  C23   C22  C21  C26     0.00   0.0  0
 1TS  CONST_16  C23   C24  C25  C26     0.00   0.0  0
 1TS  CONST_17  C22   C21  C26  C25     0.00   0.0  0
 1TS  CONST_18  C22   C23  C24  C25     0.00   0.0  0
 1TS  CONST_19  C6    C7   C35  S8    180.00   0.0  0
 1TS  CONST_20  C4    C3   C35  S8    180.00   0.0  0
 1TS  CONST_21  C6    C5   C4   CL    180.00   0.0  0
 1TS  CONST_22  C35   C3   C4   CL    180.00   0.0  0
 1TS  CONST_23  C7    C6   C5   O9    180.00   0.0  0
 1TS  CONST_24  C3    C4   C5   O9    180.00   0.0  0
 1TS  CONST_25  C33   C32  C31  C15   180.00   0.0  0
 1TS  CONST_26  C8    C9   C31  C15   180.00   0.0  0
 1TS  CONST_27  C40   C44  C33  C32   180.00   0.0  0
 1TS  CONST_28  C40   C44  C8   C9    180.00   0.0  0
 1TS  CONST_29  C25   C26  C21  C20   180.00   0.0  0
 1TS  CONST_30  C23   C22  C21  C20   180.00   0.0  0
 1TS  CONST_31  C27   C24  C25  C26   180.00   0.0  0
 1TS  CONST_32  C22   C23  C24  C27   180.00   0.0  0
 1TS  CONST_33  H6    C6   C7   C35   180.00   0.0  0
 1TS  CONST_34  H7    C7   C6   C5    180.00   0.0  0
 1TS  CONST_35  H3    C3   C4   C5    180.00   0.0  0
 1TS  CONST_36  H33   C33  C32  C31   180.00   0.0  0
 1TS  CONST_37  H8    C8   C9   C31   180.00   0.0  0
 1TS  CONST_38  H9    C9   C31  C32   180.00   0.0  0
 1TS  CONST_39  H32   C32  C33  C44   180.00   0.0  0
 1TS  CONST_40  H25   C25  C26  C21   180.00   0.0  0
 1TS  CONST_41  H23   C23  C22  C21   180.00   0.0  0
 1TS  CONST_42  H22A  C22  C21  C26   180.00   0.0  0
 1TS  CONST_43  H26   C26  C25  C24   180.00   0.0  0
 1TS  CONST_44  C2    N15  C13  O14   180.00   0.0  0
 1TS  CONST_45  C16   N15  C13  O14     0.00   0.0  0
 1TS  CONST_46  C2    N15  C13  C45     0.00   0.0  0
 1TS  CONST_47  C16   N15  C13  C45   180.00   0.0  0
 1TS  CONST_48  C20   N19  C17  C16   180.00   0.0  0
 1TS  CONST_49  HN19  N19  C17  C16     0.00   0.0  0
 1TS  CONST_51  H228  N28  C27  C24   180.00   0.0  0
 1TS  CONST_52  H129  N29  C27  C24   180.00   0.0  0
 1TS  CONST_53  O22   C46  N14  C15     0.00   0.0  0
 1TS  CONST_54  C12   C46  N14  C15   180.00   0.0  0
 1TS  CONST_55  C20   N19  C17  O18     0.00   0.0  0
 1TS  CONST_56  HN14  N14  C46  C12     0.00   0.0  0
 1TS  Var_01    C34   C1   C2   N15   -29.83  30.0  1
 1TS  Var_02    C2    C1   C34  C16    38.92  30.0  1
 1TS  Var_03    C1    C2   N15  C16     9.49  30.0  1
 1TS  Var_04    C6    C5   O9   C10     2.56  30.0  2
 1TS  Var_05    C7    C35  S8   O1    -31.17  30.0  3
 1TS  Var_06    N14   C15  C31  C32    73.10  30.0  2
 1TS  Var_07    C26   C21  C20  N19    65.33  30.0  2
 1TS  Var_08    N28   C27  C24  C25    23.62  30.0  2
 1TS  Var_09    C45   N11  S8   C35    60.16  30.0  3
 1TS  Var_10    C46   N14  C15  C31   -93.36  30.0  2
 1TS  Var_11    C21   C20  N19  C17  -162.09  30.0  2
 1TS  Var_12    H110  C10  O9   C5     60.72  30.0  3
 1TS  Var_13    O22   C46  C12  C45   -41.47  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
 1TS  chir_01  C45  C12  C13  N11  negativ
 1TS  chir_02  C16  N15  C17  C34  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
 1TS  plan-1  C24   0.020
 1TS  plan-1  C27   0.020
 1TS  plan-1  N29   0.020
 1TS  plan-1  N28   0.020
 1TS  plan-1  H129  0.020
 1TS  plan-1  H128  0.020
 1TS  plan-1  H228  0.020
 1TS  plan-2  S8    0.020
 1TS  plan-2  CL    0.020
 1TS  plan-2  C35   0.020
 1TS  plan-2  O9    0.020
 1TS  plan-2  C5    0.020
 1TS  plan-2  C7    0.020
 1TS  plan-2  C3    0.020
 1TS  plan-2  C6    0.020
 1TS  plan-2  C4    0.020
 1TS  plan-2  H7    0.020
 1TS  plan-2  H3    0.020
 1TS  plan-2  H6    0.020
 1TS  plan-3  C15   0.020
 1TS  plan-3  C31   0.020
 1TS  plan-3  C32   0.020
 1TS  plan-3  C33   0.020
 1TS  plan-3  C44   0.020
 1TS  plan-3  C8    0.020
 1TS  plan-3  C9    0.020
 1TS  plan-3  C40   0.020
 1TS  plan-3  N63   0.020
 1TS  plan-3  H32   0.020
 1TS  plan-3  H33   0.020
 1TS  plan-3  H8    0.020
 1TS  plan-3  H9    0.020
 1TS  plan-4  C20   0.020
 1TS  plan-4  C21   0.020
 1TS  plan-4  C26   0.020
 1TS  plan-4  C25   0.020
 1TS  plan-4  C24   0.020
 1TS  plan-4  C27   0.020
 1TS  plan-4  C23   0.020
 1TS  plan-4  C22   0.020
 1TS  plan-4  H26   0.020
 1TS  plan-4  H25   0.020
 1TS  plan-4  H23   0.020
 1TS  plan-4  H22A  0.020
 1TS  plan-5  C15   0.020
 1TS  plan-5  C12   0.020
 1TS  plan-5  C46   0.020
 1TS  plan-5  O22   0.020
 1TS  plan-5  N14   0.020
 1TS  plan-5  HN14  0.020
 1TS  plan-6  C16   0.020
 1TS  plan-6  C17   0.020
 1TS  plan-6  O18   0.020
 1TS  plan-6  N19   0.020
 1TS  plan-6  C20   0.020
 1TS  plan-6  HN19  0.020
 1TS  plan-7  C13   0.020
 1TS  plan-7  O14   0.020
 1TS  plan-7  C45   0.020
 1TS  plan-7  N15   0.020
 1TS  plan-7  C16   0.020
 1TS  plan-7  C2    0.020

