# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:27:12 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCNC(N)=N)N[S](=O)(=O)Cc3ccccc3
#
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
 2TS  2TS  "(2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide"  peptide  75  39  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2TS
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
 2TS  C1    C   CH2   0  -0.698  -4.1705   2.0039  -0.0401
 2TS  S19   S   S     0   1.361  -2.5753   1.6512   0.7091
 2TS  C55   C   CR6   0   0.110  -4.1765   3.3973  -0.5836
 2TS  C50   C   CR16  0  -0.279  -3.7943   3.6413  -1.8997
 2TS  C51   C   CR16  0  -0.242  -3.7800   4.9364  -2.3968
 2TS  C52   C   CR16  0  -0.260  -4.1390   5.9998  -1.5785
 2TS  C53   C   CR16  0  -0.242  -4.5161   5.7630  -0.2629
 2TS  C54   C   CR16  0  -0.278  -4.5310   4.4674   0.2335
 2TS  O27   O   OS    0  -0.646  -1.5586   1.7824  -0.3258
 2TS  O28   O   OS    0  -0.662  -2.4507   2.4283   1.9336
 2TS  N29   N   NC1   0  -0.723  -2.7422   0.0619   1.1440
 2TS  C28   C   CH1   0  -0.239  -2.1974  -0.9496   0.2572
 2TS  C42   C   CH2   0  -0.429  -2.8629  -2.2988   0.5415
 2TS  C43   C   CH2   0  -0.457  -4.3641  -2.2707   0.2952
 2TS  C44   C   CH2   0  -0.230  -4.9954  -3.6379   0.5063
 2TS  N45   N   NH1   0  -0.648  -6.4252  -3.5585   0.3191
 2TS  C34   C   C     0   0.553  -7.1903  -4.6918   0.2752
 2TS  N39   N   NH2   0  -0.840  -8.5477  -4.4491   0.2391
 2TS  N38   N   N     0  -0.720  -6.6393  -5.8472   0.1862
 2TS  C27   C   C     0   0.590  -0.6844  -1.0697   0.4369
 2TS  O38   O   O     0  -0.494  -0.1660  -0.7941   1.5105
 2TS  N25   N   NT    0  -0.463   0.0204  -1.5650  -0.5883
 2TS  C26   C   CH1   0  -0.221   1.4424  -1.7934  -0.4337
 2TS  C21   C   C     0   0.578   2.1831  -0.4665  -0.2877
 2TS  O39   O   O     0  -0.475   1.7919   0.5490  -0.8361
 2TS  C22   C   CH2   0  -0.478   1.8224  -2.5131  -1.7343
 2TS  C23   C   CH2   0  -0.471   0.8334  -1.9620  -2.7541
 2TS  C24   C   CH2   0  -0.278  -0.4523  -1.7945  -1.9516
 2TS  N19   N   NH1   0  -0.631   3.3117  -0.5464   0.4387
 2TS  C10   C   CH2   0  -0.390   4.1935   0.5688   0.7041
 2TS  C6    C   CR6   0   0.083   5.6322   0.2515   0.3800
 2TS  C5    C   CR6   0   0.055   6.0755   0.0559  -0.9369
 2TS  C32   C   CH2   0  -0.346   5.1210   0.1421  -2.1037
 2TS  N33   N   NH2   0  -0.795   5.8050   0.2659  -3.3766
 2TS  C4    C   CR16  0  -0.303   7.4187  -0.2340  -1.1482
 2TS  C3    C   CR16  0  -0.210   8.3212  -0.3344  -0.0982
 2TS  C2    C   CR6   0  -0.041   7.8646  -0.1399   1.1915
 2TS  CL1   CL  CL    0  -0.137   8.9679  -0.2571   2.5258
 2TS  C7    C   CR16  0  -0.261   6.5317   0.1499   1.4346
 2TS  H1    H   HCH2  0   0.324  -4.9171   1.8519   0.7400
 2TS  H1A   H   HCH2  0   0.316  -4.3256   1.2539  -0.8175
 2TS  H50   H   HCR6  0   0.256  -3.5177   2.8145  -2.5423
 2TS  H51   H   HCR6  0   0.260  -3.4885   5.1165  -3.4233
 2TS  H52   H   HCR6  0   0.261  -4.1280   7.0103  -1.9659
 2TS  H53   H   HCR6  0   0.260  -4.7980   6.5885   0.3775
 2TS  H54   H   HCR6  0   0.259  -4.8287   4.2861   1.2588
 2TS  HN29  H   HNC1  0   0.410  -2.5135  -0.0782   2.1234
 2TS  H28   H   HCH1  0   0.276  -2.4411  -0.6670  -0.7687
 2TS  H42   H   HCH2  0   0.253  -2.3995  -3.0541  -0.0993
 2TS  H42A  H   HCH2  0   0.247  -2.6511  -2.6002   1.5717
 2TS  H43   H   HCH2  0   0.237  -4.8304  -1.5411   0.9628
 2TS  H43A  H   HCH2  0   0.232  -4.5620  -1.9337  -0.7269
 2TS  H44   H   HCH2  0   0.231  -4.5882  -4.3513  -0.2109
 2TS  H44A  H   HCH2  0   0.210  -4.7378  -4.0184   1.5036
 2TS  HN45  H   HNH1  0   0.378  -6.8601  -2.7432   0.7223
 2TS  HN39  H   HNH2  0   0.381  -8.8709  -3.5729   0.6187
 2TS  HN3C  H   HNH2  0   0.385  -9.1268  -5.2196   0.5305
 2TS  HN38  H   H     0   0.314  -7.3438  -6.5700   0.0946
 2TS  H26   H   HCH1  0   0.287   1.6349  -2.4285   0.4345
 2TS  H22   H   HCH2  0   0.267   2.8647  -2.3583  -2.0133
 2TS  H22A  H   HCH2  0   0.263   1.6779  -3.5864  -1.5999
 2TS  H23   H   HCH2  0   0.248   1.1693  -0.9957  -3.1311
 2TS  H23A  H   HCH2  0   0.260   0.6955  -2.6243  -3.6070
 2TS  H24   H   HCH2  0   0.247  -1.0724  -2.6939  -1.9993
 2TS  H24A  H   HCH2  0   0.259  -1.0468  -0.9566  -2.3158
 2TS  HN19  H   HNH1  0   0.402   3.5185  -1.4128   0.9106
 2TS  H10   H   HCH2  0   0.273   3.8417   1.4228   0.1258
 2TS  H10A  H   HCH2  0   0.274   4.1170   0.8523   1.7564
 2TS  H32   H   HCH2  0   0.247   4.5312  -0.7790  -2.1294
 2TS  H32A  H   HCH2  0   0.221   4.3981   0.9477  -1.9219
 2TS  HN33  H   HNH2  0   0.359   5.1310   0.1653  -4.1239
 2TS  HN3A  H   HNH2  0   0.347   6.1864   1.1991  -3.4689
 2TS  H4    H   HCR6  0   0.263   7.7699  -0.3817  -2.1602
 2TS  H3    H   HCR6  0   0.275   9.3617  -0.5589  -0.2910
 2TS  H7    H   HCR6  0   0.275   6.1863   0.3022   2.4494

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
 2TS  C50  C51   aromatic  1.387  0.020  1.387
 2TS  C50  C55   aromatic  1.392  0.020  1.392
 2TS  C51  C52   aromatic  1.389  0.020  1.389
 2TS  C52  C53   aromatic  1.389  0.020  1.389
 2TS  C53  C54   aromatic  1.388  0.020  1.388
 2TS  C54  C55   aromatic  1.392  0.020  1.392
 2TS  C55  C1    single    1.496  0.020  1.496
 2TS  C1   S19   single    1.797  0.020  1.797
 2TS  S19  N29   single    1.656  0.020  1.656
 2TS  S19  O27   double    1.457  0.020  1.457
 2TS  S19  O28   double    1.456  0.020  1.456
 2TS  N29  C28   single    1.451  0.020  1.451
 2TS  C28  C27   single    1.528  0.020  1.528
 2TS  C28  C42   single    1.531  0.020  1.531
 2TS  C27  N25   single    1.339  0.020  1.339
 2TS  C27  O38   double    1.224  0.020  1.224
 2TS  N25  C26   single    1.448  0.020  1.448
 2TS  N25  C24   single    1.461  0.020  1.461
 2TS  C26  C21   single    1.527  0.020  1.527
 2TS  C26  C22   single    1.534  0.020  1.534
 2TS  C21  N19   single    1.344  0.020  1.344
 2TS  C21  O39   double    1.219  0.020  1.219
 2TS  N19  C10   single    1.446  0.020  1.446
 2TS  C10  C6    single    1.509  0.020  1.509
 2TS  C6   C5    aromatic  1.403  0.020  1.403
 2TS  C6   C7    aromatic  1.390  0.020  1.390
 2TS  C5   C32   single    1.510  0.020  1.510
 2TS  C5   C4    aromatic  1.390  0.020  1.390
 2TS  C32  N33   single    1.450  0.020  1.450
 2TS  C4   C3    aromatic  1.388  0.020  1.388
 2TS  C3   C2    aromatic  1.382  0.020  1.382
 2TS  C2   CL1   single    1.735  0.020  1.735
 2TS  C2   C7    aromatic  1.385  0.020  1.385
 2TS  C22  C23   single    1.524  0.020  1.524
 2TS  C23  C24   single    1.525  0.020  1.525
 2TS  C42  C43   single    1.522  0.020  1.522
 2TS  C43  C44   single    1.521  0.020  1.521
 2TS  C44  N45   single    1.444  0.020  1.444
 2TS  N45  C34   single    1.368  0.020  1.368
 2TS  C34  N38   double    1.283  0.020  1.283
 2TS  C34  N39   single    1.379  0.020  1.379
 2TS  C50  H50   single    0.930  0.020  1.080
 2TS  C51  H51   single    0.930  0.020  1.080
 2TS  C52  H52   single    0.930  0.020  1.080
 2TS  C53  H53   single    0.930  0.020  1.080
 2TS  C54  H54   single    0.930  0.020  1.080
 2TS  C1   H1    single    0.970  0.020  1.090
 2TS  C1   H1A   single    0.970  0.020  1.090
 2TS  N29  HN29  single    0.890  0.020  1.040
 2TS  C28  H28   single    0.970  0.020  1.090
 2TS  C26  H26   single    0.970  0.020  1.090
 2TS  N19  HN19  single    0.860  0.020  1.020
 2TS  C10  H10   single    0.970  0.020  1.090
 2TS  C10  H10A  single    0.970  0.020  1.090
 2TS  C32  H32   single    0.970  0.020  1.090
 2TS  C32  H32A  single    0.970  0.020  1.090
 2TS  N33  HN33  single    0.890  0.020  1.040
 2TS  N33  HN3A  single    0.890  0.020  1.040
 2TS  C4   H4    single    0.930  0.020  1.080
 2TS  C3   H3    single    0.930  0.020  1.080
 2TS  C7   H7    single    0.930  0.020  1.080
 2TS  C22  H22   single    0.970  0.020  1.090
 2TS  C22  H22A  single    0.970  0.020  1.090
 2TS  C23  H23   single    0.970  0.020  1.090
 2TS  C23  H23A  single    0.970  0.020  1.090
 2TS  C24  H24   single    0.970  0.020  1.090
 2TS  C24  H24A  single    0.970  0.020  1.090
 2TS  C42  H42   single    0.970  0.020  1.090
 2TS  C42  H42A  single    0.970  0.020  1.090
 2TS  C43  H43   single    0.970  0.020  1.090
 2TS  C43  H43A  single    0.970  0.020  1.090
 2TS  C44  H44   single    0.970  0.020  1.090
 2TS  C44  H44A  single    0.970  0.020  1.090
 2TS  N38  HN38  single    0.890  0.020  1.040
 2TS  N45  HN45  single    0.890  0.020  1.040
 2TS  N39  HN39  single    0.890  0.020  1.040
 2TS  N39  HN3C  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
 2TS  H1A   C1   H1    108.45  3.000
 2TS  H1A   C1   C55   112.39  3.000
 2TS  H1    C1   C55   112.77  3.000
 2TS  H1A   C1   S19   106.75  3.000
 2TS  H1    C1   S19   106.39  3.000
 2TS  C55   C1   S19   109.74  3.000
 2TS  N29   S19  O28   107.46  3.000
 2TS  O28   S19  O27   119.33  3.000
 2TS  N29   S19  O27   110.08  3.000
 2TS  O28   S19  C1    108.78  3.000
 2TS  O27   S19  C1    107.80  3.000
 2TS  N29   S19  C1    102.02  3.000
 2TS  C54   C55  C50   119.34  3.000
 2TS  C54   C55  C1    120.25  3.000
 2TS  C50   C55  C1    120.38  3.000
 2TS  H50   C50  C51   119.83  3.000
 2TS  H50   C50  C55   119.82  3.000
 2TS  C51   C50  C55   120.35  3.000
 2TS  H51   C51  C52   120.07  3.000
 2TS  H51   C51  C50   119.87  3.000
 2TS  C52   C51  C50   120.07  3.000
 2TS  H52   C52  C53   120.07  3.000
 2TS  H52   C52  C51   120.09  3.000
 2TS  C53   C52  C51   119.84  3.000
 2TS  H53   C53  C54   119.85  3.000
 2TS  H53   C53  C52   120.08  3.000
 2TS  C54   C53  C52   120.07  3.000
 2TS  H54   C54  C53   119.87  3.000
 2TS  H54   C54  C55   119.80  3.000
 2TS  C53   C54  C55   120.33  3.000
 2TS  HN29  N29  C28   114.12  3.000
 2TS  HN29  N29  S19   111.28  3.000
 2TS  C28   N29  S19   118.07  3.000
 2TS  H28   C28  C27   110.60  3.000
 2TS  H28   C28  C42   107.79  3.000
 2TS  C27   C28  C42   109.83  3.000
 2TS  H28   C28  N29   108.06  3.000
 2TS  C42   C28  N29   109.73  3.000
 2TS  C27   C28  N29   110.77  3.000
 2TS  H42A  C42  H42   106.23  3.000
 2TS  H42A  C42  C43   110.39  3.000
 2TS  H42   C42  C43   109.64  3.000
 2TS  H42A  C42  C28   109.48  3.000
 2TS  H42   C42  C28   108.40  3.000
 2TS  C43   C42  C28   112.49  3.000
 2TS  H43A  C43  H43   106.72  3.000
 2TS  H43A  C43  C44   109.36  3.000
 2TS  H43   C43  C44   109.77  3.000
 2TS  H43A  C43  C42   109.58  3.000
 2TS  H43   C43  C42   109.53  3.000
 2TS  C44   C43  C42   111.75  3.000
 2TS  H44A  C44  H44   106.45  3.000
 2TS  H44A  C44  N45   111.65  3.000
 2TS  H44   C44  N45   108.69  3.000
 2TS  H44A  C44  C43   109.89  3.000
 2TS  H44   C44  C43   109.99  3.000
 2TS  N45   C44  C43   110.09  3.000
 2TS  HN45  N45  C34   116.20  3.000
 2TS  HN45  N45  C44   114.81  3.000
 2TS  C34   N45  C44   120.81  3.000
 2TS  N38   C34  N39   125.40  3.000
 2TS  N39   C34  N45   113.91  3.000
 2TS  N38   C34  N45   120.53  3.000
 2TS  HN3C  N39  HN39  111.82  3.000
 2TS  HN3C  N39  C34   115.06  3.000
 2TS  HN39  N39  C34   117.30  3.000
 2TS  HN38  N38  C34   110.48  3.000
 2TS  N25   C27  O38   122.14  3.000
 2TS  O38   C27  C28   120.32  3.000
 2TS  N25   C27  C28   117.40  3.000
 2TS  C24   N25  C26   113.10  3.000
 2TS  C24   N25  C27   127.02  3.000
 2TS  C26   N25  C27   119.56  3.000
 2TS  H26   C26  C22   110.93  3.000
 2TS  H26   C26  C21   110.10  3.000
 2TS  C22   C26  C21   111.64  3.000
 2TS  H26   C26  N25   110.44  3.000
 2TS  C22   C26  N25   103.10  3.000
 2TS  C21   C26  N25   110.46  3.000
 2TS  N19   C21  O39   124.21  3.000
 2TS  O39   C21  C26   121.70  3.000
 2TS  N19   C21  C26   114.04  3.000
 2TS  H22A  C22  H22   107.32  3.000
 2TS  H22A  C22  C23   110.62  3.000
 2TS  H22   C22  C23   113.45  3.000
 2TS  H22A  C22  C26   108.92  3.000
 2TS  H22   C22  C26   112.78  3.000
 2TS  C23   C22  C26   103.71  3.000
 2TS  H23A  C23  H23   107.89  3.000
 2TS  H23A  C23  C24   111.86  3.000
 2TS  H23   C23  C24   110.14  3.000
 2TS  H23A  C23  C22   112.74  3.000
 2TS  H23   C23  C22   110.61  3.000
 2TS  C24   C23  C22   103.58  3.000
 2TS  H24A  C24  H24   107.96  3.000
 2TS  H24A  C24  C23   111.63  3.000
 2TS  H24   C24  C23   111.40  3.000
 2TS  H24A  C24  N25   111.56  3.000
 2TS  H24   C24  N25   110.69  3.000
 2TS  C23   C24  N25   103.62  3.000
 2TS  HN19  N19  C10   116.85  3.000
 2TS  HN19  N19  C21   118.44  3.000
 2TS  C10   N19  C21   124.41  3.000
 2TS  H10A  C10  H10   106.57  3.000
 2TS  H10A  C10  C6    109.17  3.000
 2TS  H10   C10  C6    111.02  3.000
 2TS  H10A  C10  N19   109.52  3.000
 2TS  H10   C10  N19   108.06  3.000
 2TS  C6    C10  N19   112.33  3.000
 2TS  C7    C6   C5    119.83  3.000
 2TS  C7    C6   C10   118.01  3.000
 2TS  C5    C6   C10   122.16  3.000
 2TS  C4    C5   C32   120.35  3.000
 2TS  C4    C5   C6    118.48  3.000
 2TS  C32   C5   C6    121.17  3.000
 2TS  H32A  C32  H32   105.48  3.000
 2TS  H32A  C32  N33   113.17  3.000
 2TS  H32   C32  N33   107.78  3.000
 2TS  H32A  C32  C5    109.28  3.000
 2TS  H32   C32  C5    108.11  3.000
 2TS  N33   C32  C5    112.64  3.000
 2TS  HN3A  N33  HN33  105.98  3.000
 2TS  HN3A  N33  C32   109.65  3.000
 2TS  HN33  N33  C32   109.01  3.000
 2TS  H4    C4   C3    119.13  3.000
 2TS  H4    C4   C5    118.98  3.000
 2TS  C3    C4   C5    121.89  3.000
 2TS  H3    C3   C2    120.89  3.000
 2TS  H3    C3   C4    120.37  3.000
 2TS  C2    C3   C4    118.74  3.000
 2TS  C7    C2   CL1   119.40  3.000
 2TS  C7    C2   C3    120.73  3.000
 2TS  CL1   C2   C3    119.87  3.000
 2TS  H7    C7   C2    120.05  3.000
 2TS  H7    C7   C6    119.63  3.000
 2TS  C2    C7   C6    120.32  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
 2TS  CONST_01  C52   C51  C50  C55     0.00   0.0  0
 2TS  CONST_02  C52   C53  C54  C55     0.00   0.0  0
 2TS  CONST_03  C53   C52  C51  C50     0.00   0.0  0
 2TS  CONST_04  C53   C54  C55  C50     0.00   0.0  0
 2TS  CONST_05  C54   C55  C50  C51     0.00   0.0  0
 2TS  CONST_06  C54   C53  C52  C51     0.00   0.0  0
 2TS  CONST_07  C3    C4   C5   C6      0.00   0.0  0
 2TS  CONST_08  C3    C2   C7   C6      0.00   0.0  0
 2TS  CONST_09  C2    C7   C6   C5      0.00   0.0  0
 2TS  CONST_10  C2    C3   C4   C5      0.00   0.0  0
 2TS  CONST_11  C7    C6   C5   C4      0.00   0.0  0
 2TS  CONST_12  C7    C2   C3   C4      0.00   0.0  0
 2TS  CONST_13  C51   C50  C55  C1    180.00   0.0  0
 2TS  CONST_14  C53   C54  C55  C1    180.00   0.0  0
 2TS  CONST_15  C4    C5   C6   C10   180.00   0.0  0
 2TS  CONST_16  C2    C7   C6   C10   180.00   0.0  0
 2TS  CONST_17  CL1   C2   C7   C6    180.00   0.0  0
 2TS  CONST_18  C7    C6   C5   C32   180.00   0.0  0
 2TS  CONST_19  C3    C4   C5   C32   180.00   0.0  0
 2TS  CONST_20  CL1   C2   C3   C4    180.00   0.0  0
 2TS  CONST_21  H51   C51  C50  C55   180.00   0.0  0
 2TS  CONST_22  H53   C53  C54  C55   180.00   0.0  0
 2TS  CONST_23  H52   C52  C51  C50   180.00   0.0  0
 2TS  CONST_24  H54   C54  C55  C50   180.00   0.0  0
 2TS  CONST_25  H53   C53  C52  C51   180.00   0.0  0
 2TS  CONST_26  H50   C50  C51  C52   180.00   0.0  0
 2TS  CONST_27  H54   C54  C53  C52   180.00   0.0  0
 2TS  CONST_28  H51   C51  C52  C53   180.00   0.0  0
 2TS  CONST_29  H52   C52  C53  C54   180.00   0.0  0
 2TS  CONST_30  H50   C50  C55  C54   180.00   0.0  0
 2TS  CONST_31  H4    C4   C5   C6    180.00   0.0  0
 2TS  CONST_32  H7    C7   C6   C5    180.00   0.0  0
 2TS  CONST_33  H3    C3   C4   C5    180.00   0.0  0
 2TS  CONST_34  H7    C7   C2   C3    180.00   0.0  0
 2TS  CONST_35  H4    C4   C3   C2    180.00   0.0  0
 2TS  CONST_36  H3    C3   C2   C7    180.00   0.0  0
 2TS  CONST_37  C26   N25  C27  C28   180.00   0.0  0
 2TS  CONST_38  C24   N25  C27  C28     0.00   0.0  0
 2TS  CONST_39  C26   N25  C27  O38     0.00   0.0  0
 2TS  CONST_40  C24   N25  C27  O38   180.00   0.0  0
 2TS  CONST_41  C10   N19  C21  C26   180.00   0.0  0
 2TS  CONST_42  HN19  N19  C21  C26     0.00   0.0  0
 2TS  CONST_43  C10   N19  C21  O39     0.00   0.0  0
 2TS  CONST_44  N38   C34  N45  C44     0.00   0.0  0
 2TS  CONST_45  N39   C34  N45  C44   180.00   0.0  0
 2TS  CONST_46  HN19  N19  C21  O39   180.00   0.0  0
 2TS  CONST_47  HN38  N38  C34  N45   180.00   0.0  0
 2TS  CONST_51  HN38  N38  C34  N39     0.00   0.0  0
 2TS  Var_01    C22   C23  C24  N25    28.14  30.0  1
 2TS  Var_02    C23   C24  N25  C26    -9.61  30.0  1
 2TS  Var_03    C24   C23  C22  C26   -36.19  30.0  1
 2TS  Var_04    C23   C24  N25  C27   163.92  30.0  1
 2TS  Var_05    H23   C23  C24  N25   -90.17  30.0  1
 2TS  Var_06    H23A  C23  C24  N25   149.84  30.0  1
 2TS  Var_07    H24   C24  N25  C26   109.92  30.0  1
 2TS  Var_08    H24A  C24  N25  C26  -129.84  30.0  1
 2TS  Var_09    H23   C23  C22  C26    81.80  30.0  1
 2TS  Var_10    H23A  C23  C22  C26  -157.30  30.0  1
 2TS  Var_11    H24   C24  C23  C22   -90.90  30.0  1
 2TS  Var_12    H24A  C24  C23  C22   148.33  30.0  1
 2TS  Var_13    H22   C22  C23  C24  -158.89  30.0  1
 2TS  Var_14    H22A  C22  C23  C24    80.44  30.0  1
 2TS  Var_15    C50   C55  C1   S19    90.98  30.0  3
 2TS  Var_16    C54   C55  C1   S19   -87.32  30.0  3
 2TS  Var_17    C5    C6   C10  N19    68.32  30.0  2
 2TS  Var_18    C7    C6   C10  N19  -111.49  30.0  2
 2TS  Var_19    N33   C32  C5   C6    164.65  30.0  2
 2TS  Var_20    C4    C5   C32  N33   -15.98  30.0  2
 2TS  Var_21    H1    C1   C55  C50  -150.61  30.0  2
 2TS  Var_22    H1A   C1   C55  C50   -27.64  30.0  2
 2TS  Var_23    H1    C1   C55  C54    31.09  30.0  2
 2TS  Var_24    H1A   C1   C55  C54   154.06  30.0  2
 2TS  Var_25    H24   C24  N25  C27   -76.56  30.0  1
 2TS  Var_26    H24A  C24  N25  C27    43.68  30.0  1
 2TS  Var_27    H32   C32  C5   C6    -76.36  30.0  2
 2TS  Var_28    H32A  C32  C5   C6     37.96  30.0  2
 2TS  Var_29    H10   C10  C6   C5    -52.80  30.0  1
 2TS  Var_30    H10A  C10  C6   C5   -170.00  30.0  1
 2TS  Var_31    H32   C32  C5   C4    103.01  30.0  2
 2TS  Var_32    H32A  C32  C5   C4   -142.67  30.0  2
 2TS  Var_33    H10   C10  C6   C7    127.39  30.0  1
 2TS  Var_34    H10A  C10  C6   C7     10.19  30.0  1
 2TS  Var_35    N29   S19  C1   C55  -176.32  30.0  3
 2TS  Var_36    O27   S19  C1   C55   -60.41  30.0  3
 2TS  Var_37    O28   S19  C1   C55    70.32  30.0  3
 2TS  Var_38    C6    C10  N19  C21  -129.20  30.0  3
 2TS  Var_39    HN19  N19  C10  C6     57.17  30.0  1
 2TS  Var_40    HN33  N33  C32  C5    170.73  30.0  3
 2TS  Var_41    HN3A  N33  C32  C5    -73.66  30.0  3
 2TS  Var_42    C28   N29  S19  C1     97.81  30.0  3
 2TS  Var_43    C28   N29  S19  O27   -16.43  30.0  3
 2TS  Var_44    C28   N29  S19  O28  -147.86  30.0  3
 2TS  Var_45    C44   C43  C42  C28   176.77  30.0  3
 2TS  Var_46    N45   C44  C43  C42   177.59  30.0  3
 2TS  Var_47    C34   N45  C44  C43   170.96  30.0  3
 2TS  Var_48    HN29  N29  S19  C1   -127.39  30.0  3
 2TS  Var_49    H1    C1   S19  O27   177.30  30.0  1
 2TS  Var_50    H1A   C1   S19  O27    61.64  30.0  1
 2TS  Var_51    HN29  N29  S19  O27   118.37  30.0  3
 2TS  Var_52    H1    C1   S19  O28   -51.97  30.0  1
 2TS  Var_53    H1A   C1   S19  O28  -167.63  30.0  1
 2TS  Var_54    HN29  N29  S19  O28   -13.06  30.0  3
 2TS  Var_55    H1    C1   S19  N29    61.39  30.0  1
 2TS  Var_56    H1A   C1   S19  N29   -54.28  30.0  1
 2TS  Var_57    H43   C43  C42  C28   -61.37  30.0  3
 2TS  Var_58    H43A  C43  C42  C28    55.39  30.0  3
 2TS  Var_59    H44   C44  C43  C42   -62.67  30.0  3
 2TS  Var_60    H44A  C44  C43  C42    54.20  30.0  3
 2TS  Var_61    HN45  N45  C44  C43   -41.68  30.0  3
 2TS  Var_62    H42   C42  C43  C44    56.07  30.0  1
 2TS  Var_63    H42A  C42  C43  C44   -60.62  30.0  1
 2TS  Var_64    H43   C43  C44  N45    55.86  30.0  2
 2TS  Var_65    H43A  C43  C44  N45   -60.90  30.0  2
 2TS  Var_66    H44   C44  N45  C34    50.42  30.0  1
 2TS  Var_67    H44A  C44  N45  C34   -66.70  30.0  1
 2TS  Var_68    H10   C10  N19  C21    -6.39  30.0  3
 2TS  Var_69    H10A  C10  N19  C21   109.32  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
 2TS  chir_01  C28  N29  C27  C42  negativ
 2TS  chir_02  C26  N25  C21  C22  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
 2TS  plan-1  C1    0.020
 2TS  plan-1  C55   0.020
 2TS  plan-1  C50   0.020
 2TS  plan-1  C51   0.020
 2TS  plan-1  C52   0.020
 2TS  plan-1  C53   0.020
 2TS  plan-1  C54   0.020
 2TS  plan-1  H50   0.020
 2TS  plan-1  H51   0.020
 2TS  plan-1  H52   0.020
 2TS  plan-1  H53   0.020
 2TS  plan-1  H54   0.020
 2TS  plan-2  C10   0.020
 2TS  plan-2  C6    0.020
 2TS  plan-2  C5    0.020
 2TS  plan-2  C32   0.020
 2TS  plan-2  C4    0.020
 2TS  plan-2  C3    0.020
 2TS  plan-2  C2    0.020
 2TS  plan-2  CL1   0.020
 2TS  plan-2  C7    0.020
 2TS  plan-2  H4    0.020
 2TS  plan-2  H3    0.020
 2TS  plan-2  H7    0.020
 2TS  plan-3  C26   0.020
 2TS  plan-3  C21   0.020
 2TS  plan-3  O39   0.020
 2TS  plan-3  N19   0.020
 2TS  plan-3  C10   0.020
 2TS  plan-3  HN19  0.020
 2TS  plan-4  C28   0.020
 2TS  plan-4  C27   0.020
 2TS  plan-4  O38   0.020
 2TS  plan-4  N25   0.020
 2TS  plan-4  C26   0.020
 2TS  plan-4  C24   0.020
 2TS  plan-5  C44   0.020
 2TS  plan-5  N45   0.020
 2TS  plan-5  C34   0.020
 2TS  plan-5  N39   0.020
 2TS  plan-5  N38   0.020
 2TS  plan-5  HN45  0.020
 2TS  plan-5  HN39  0.020
 2TS  plan-5  HN3C  0.020
 2TS  plan-5  HN38  0.020

