# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 11:52:58 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-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)NCc4cc(Cl)ccc4CN
#
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
 S33  S33  N~2~-[(3-chloro-4-methoxyphenyl)sulfonyl]-N-(4-cyanobenzyl)-L-asparaginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide  ligand  81  47  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S33
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
 S33  S26   S   S     0   1.383   -1.8382   3.5806  -0.6993
 S33  CL4   CL  CL    0  -0.083    3.5603   3.3153  -0.6373
 S33  C1    C   CR6   0  -0.268   -0.3158   3.6259   0.1969
 S33  C45   C   CH3   0  -0.447    3.3479   3.5375   3.6062
 S33  O44   O   O2    0  -0.443    3.2714   3.4606   2.1897
 S33  C43   C   CR6   0   0.470    2.0803   3.5293   1.6057
 S33  O5    O   OS    0  -0.642   -2.9008   3.8747   0.2444
 S33  O42   O   OS    0  -0.654   -1.7052   4.3599  -1.9185
 S33  C47   C   CR16  0  -0.216   -0.3262   3.6771   1.5803
 S33  C40   C   CR16  0  -0.167    0.8835   3.5357  -0.5038
 S33  C46   C   CR16  0  -0.384    0.8677   3.6357   2.2817
 S33  C41   C   CR6   0  -0.146    2.0633   3.4813   0.2013
 S33  C8    C   C     0   0.590   -0.3094   0.5632  -0.2412
 S33  N3    N   NC1   0  -0.702   -2.0325   2.0122  -1.1931
 S33  C31   C   CH2   0  -0.347   -6.2513   0.1081  -1.6208
 S33  C32   C   CR6   0   0.118   -7.0839  -0.8620  -0.8200
 S33  C33   C   CR16  0  -0.277   -6.7382  -2.2082  -0.7331
 S33  C34   C   CR16  0  -0.226   -7.5357  -3.0993  -0.0384
 S33  C35   C   CR6   0  -0.011   -8.7001  -2.6443   0.5806
 S33  C36   C   CR16  0  -0.226   -9.0563  -1.2985   0.5023
 S33  C37   C   CR16  0  -0.292   -8.2456  -0.4199  -0.1937
 S33  C38   C   CSP   0   0.054   -9.5281  -3.5586   1.2970
 S33  N39   N   NS    0  -0.255  -10.1993  -4.2990   1.8713
 S33  C6    C   CH1   0  -0.257   -1.7882   0.9547  -0.2242
 S33  C7    C   CH2   0  -0.569   -2.6328  -0.2642  -0.5890
 S33  C28   C   C     0   0.576   -4.1042   0.0758  -0.4820
 S33  O29   O   O     0  -0.480   -4.5808   0.5336   0.5438
 S33  N30   N   NH1   0  -0.637   -4.8370  -0.1615  -1.5806
 S33  N10   N   NT    0  -0.451    0.2571   0.2155   0.9157
 S33  C11   C   CH1   0  -0.219    1.6456  -0.1946   0.9332
 S33  C15   C   C     0   0.584    1.8152  -1.5095   0.1759
 S33  O16   O   O     0  -0.481    0.9267  -2.3443   0.1402
 S33  C12   C   CH2   0  -0.483    1.9401  -0.3576   2.4301
 S33  C13   C   CH2   0  -0.471    0.5918  -0.7512   3.0221
 S33  C14   C   CH2   0  -0.289   -0.4016   0.0729   2.2122
 S33  N17   N   NH1   0  -0.630    3.0271  -1.6726  -0.3773
 S33  C18   C   CH2   0  -0.382    3.4378  -2.8535  -1.1062
 S33  C19   C   CR6   0   0.074    4.8236  -3.2986  -0.7166
 S33  C20   C   CR6   0   0.059    5.1104  -3.7943   0.5636
 S33  C25   C   CH2   0  -0.351    4.0414  -3.8830   1.6262
 S33  N27   N   NH2   0  -0.793    4.3992  -4.7897   2.7006
 S33  C21   C   CR16  0  -0.301    6.4139  -4.1885   0.8443
 S33  C22   C   CR16  0  -0.210    7.4255  -4.1013  -0.1019
 S33  C23   C   CR6   0  -0.042    7.1222  -3.6088  -1.3573
 S33  CL2   CL  CL    0  -0.136    8.3649  -3.4915  -2.5625
 S33  C24   C   CR16  0  -0.259    5.8332  -3.2075  -1.6675
 S33  H45   H   HCH3  0   0.247    2.9367   4.4769   3.9804
 S33  H45A  H   HCH3  0   0.236    2.8310   2.7024   4.0841
 S33  H45B  H   HCH3  0   0.273    4.4038   3.4865   3.8547
 S33  H47   H   HCR6  0   0.302   -1.2541   3.7508   2.1302
 S33  H40   H   HCR6  0   0.307    0.9049   3.4978  -1.5845
 S33  H46   H   HCR6  0   0.309    0.8342   3.6797   3.3610
 S33  HN3   H   HNC1  0   0.409   -1.5731   1.8390  -2.0838
 S33  H31   H   HCH2  0   0.266   -6.4496   1.1267  -1.2825
 S33  H31A  H   HCH2  0   0.289   -6.5598   0.0609  -2.6662
 S33  H33   H   HCR6  0   0.265   -5.8356  -2.5695  -1.2085
 S33  H34   H   HCR6  0   0.281   -7.2603  -4.1435   0.0226
 S33  H36   H   HCR6  0   0.281   -9.9555  -0.9441   0.9875
 S33  H37   H   HCR6  0   0.268   -8.5201   0.6264  -0.2449
 S33  H6    H   HCH1  0   0.300   -2.1021   1.3094   0.7596
 S33  H7    H   HCH2  0   0.283   -2.3611  -0.6180  -1.5853
 S33  H7A   H   HCH2  0   0.296   -2.4192  -1.0801   0.1073
 S33  HN30  H   HNH1  0   0.412   -4.3952  -0.5368  -2.4029
 S33  H11   H   HCH1  0   0.277    2.2775   0.5785   0.4881
 S33  H12   H   HCH2  0   0.276    2.7331  -1.0779   2.6292
 S33  H12A  H   HCH2  0   0.254    2.2692   0.6016   2.8335
 S33  H13   H   HCH2  0   0.252    0.4060  -1.8159   2.8788
 S33  H13A  H   HCH2  0   0.264    0.5202  -0.5394   4.0875
 S33  H14   H   HCH2  0   0.254   -0.5635   1.0544   2.6654
 S33  H14A  H   HCH2  0   0.264   -1.3679  -0.4242   2.1231
 S33  HN17  H   HNH1  0   0.401    3.6768  -0.9023  -0.3520
 S33  H18   H   HCH2  0   0.275    2.7104  -3.6423  -0.9139
 S33  H18A  H   HCH2  0   0.275    3.4086  -2.6559  -2.1805
 S33  H25   H   HCH2  0   0.249    3.9118  -2.8874   2.0612
 S33  H25A  H   HCH2  0   0.220    3.0792  -4.1278   1.1568
 S33  HN27  H   HNH2  0   0.359    3.7278  -4.6931   3.4507
 S33  HN2A  H   HNH2  0   0.347    4.3238  -5.7465   2.3788
 S33  H21   H   HCR6  0   0.263    6.6451  -4.5776   1.8264
 S33  H22   H   HCR6  0   0.276    8.4314  -4.4140   0.1432
 S33  H24   H   HCR6  0   0.275    5.6057  -2.8249  -2.6547
 S33  O9    O   O     0  -0.488    0.3037   0.5626  -1.3006

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
 S33  C1   S26   single    1.767  0.020  1.767
 S33  C1   C40   aromatic  1.392  0.020  1.392
 S33  C1   C47   aromatic  1.384  0.020  1.384
 S33  CL2  C23   single    1.735  0.020  1.735
 S33  N3   C6    single    1.455  0.020  1.455
 S33  N3   S26   single    1.656  0.020  1.656
 S33  CL4  C41   single    1.724  0.020  1.724
 S33  O5   S26   double    1.451  0.020  1.451
 S33  C6   C7    single    1.527  0.020  1.527
 S33  C6   C8    single    1.530  0.020  1.530
 S33  C7   C28   single    1.514  0.020  1.514
 S33  C8   O9    double    1.224  0.020  1.224
 S33  C8   N10   single    1.334  0.020  1.334
 S33  N10  C11   single    1.448  0.020  1.448
 S33  N10  C14   single    1.461  0.020  1.461
 S33  C11  C12   single    1.534  0.020  1.534
 S33  C11  C15   single    1.527  0.020  1.527
 S33  C12  C13   single    1.524  0.020  1.524
 S33  C13  C14   single    1.524  0.020  1.524
 S33  C15  O16   double    1.220  0.020  1.220
 S33  C15  N17   single    1.342  0.020  1.342
 S33  N17  C18   single    1.447  0.020  1.447
 S33  C18  C19   single    1.507  0.020  1.507
 S33  C19  C20   aromatic  1.402  0.020  1.402
 S33  C19  C24   aromatic  1.390  0.020  1.390
 S33  C20  C21   aromatic  1.390  0.020  1.390
 S33  C20  C25   single    1.510  0.020  1.510
 S33  C21  C22   aromatic  1.388  0.020  1.388
 S33  C22  C23   aromatic  1.382  0.020  1.382
 S33  C23  C24   aromatic  1.385  0.020  1.385
 S33  C25  N27   single    1.451  0.020  1.451
 S33  S26  O42   double    1.453  0.020  1.453
 S33  C28  O29   double    1.220  0.020  1.220
 S33  C28  N30   single    1.342  0.020  1.342
 S33  N30  C31   single    1.440  0.020  1.440
 S33  C31  C32   single    1.509  0.020  1.509
 S33  C32  C33   aromatic  1.393  0.020  1.393
 S33  C32  C37   aromatic  1.392  0.020  1.392
 S33  C33  C34   aromatic  1.383  0.020  1.383
 S33  C34  C35   aromatic  1.395  0.020  1.395
 S33  C35  C36   aromatic  1.394  0.020  1.394
 S33  C35  C38   single    1.426  0.020  1.426
 S33  C36  C37   aromatic  1.383  0.020  1.383
 S33  C38  N39   triple    1.153  0.020  1.153
 S33  C40  C41   aromatic  1.376  0.020  1.376
 S33  C41  C43   aromatic  1.405  0.020  1.405
 S33  C43  O44   single    1.328  0.020  1.328
 S33  C43  C46   aromatic  1.392  0.020  1.392
 S33  O44  C45   single    1.421  0.020  1.421
 S33  C46  C47   aromatic  1.385  0.020  1.385
 S33  N3   HN3   single    0.890  0.020  1.040
 S33  C6   H6    single    0.970  0.020  1.090
 S33  C7   H7    single    0.970  0.020  1.090
 S33  C7   H7A   single    0.970  0.020  1.090
 S33  C11  H11   single    0.970  0.020  1.090
 S33  C12  H12   single    0.970  0.020  1.090
 S33  C12  H12A  single    0.970  0.020  1.090
 S33  C13  H13   single    0.970  0.020  1.090
 S33  C13  H13A  single    0.970  0.020  1.090
 S33  C14  H14   single    0.970  0.020  1.090
 S33  C14  H14A  single    0.970  0.020  1.090
 S33  N17  HN17  single    0.860  0.020  1.020
 S33  C18  H18   single    0.970  0.020  1.090
 S33  C18  H18A  single    0.970  0.020  1.090
 S33  C21  H21   single    0.930  0.020  1.080
 S33  C22  H22   single    0.930  0.020  1.080
 S33  C24  H24   single    0.930  0.020  1.080
 S33  C25  H25   single    0.970  0.020  1.090
 S33  C25  H25A  single    0.970  0.020  1.090
 S33  N27  HN27  single    0.890  0.020  1.040
 S33  N27  HN2A  single    0.890  0.020  1.040
 S33  N30  HN30  single    0.860  0.020  1.020
 S33  C31  H31   single    0.970  0.020  1.090
 S33  C31  H31A  single    0.970  0.020  1.090
 S33  C33  H33   single    0.930  0.020  1.080
 S33  C34  H34   single    0.930  0.020  1.080
 S33  C36  H36   single    0.930  0.020  1.080
 S33  C37  H37   single    0.930  0.020  1.080
 S33  C40  H40   single    0.930  0.020  1.080
 S33  C45  H45   single    0.970  0.020  1.090
 S33  C45  H45A  single    0.970  0.020  1.090
 S33  C45  H45B  single    0.970  0.020  1.090
 S33  C46  H46   single    0.930  0.020  1.080
 S33  C47  H47   single    0.930  0.020  1.080

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
 S33  N3    S26  O42   105.58  3.000
 S33  O42   S26  O5    120.26  3.000
 S33  N3    S26  O5    107.46  3.000
 S33  O42   S26  C1    109.45  3.000
 S33  O5    S26  C1    107.21  3.000
 S33  N3    S26  C1    106.06  3.000
 S33  C40   C1   C47   120.79  3.000
 S33  C47   C1   S26   120.08  3.000
 S33  C40   C1   S26   119.03  3.000
 S33  H45B  C45  H45A  108.92  3.000
 S33  H45B  C45  H45   109.17  3.000
 S33  H45A  C45  H45   109.25  3.000
 S33  H45B  C45  O44   106.14  3.000
 S33  H45A  C45  O44   111.68  3.000
 S33  H45   C45  O44   111.60  3.000
 S33  C43   O44  C45   118.94  3.000
 S33  C41   C43  C46   118.51  3.000
 S33  C46   C43  O44   124.85  3.000
 S33  C41   C43  O44   116.65  3.000
 S33  H47   C47  C46   118.96  3.000
 S33  H47   C47  C1    121.15  3.000
 S33  C46   C47  C1    119.89  3.000
 S33  H40   C40  C41   119.60  3.000
 S33  H40   C40  C1    121.49  3.000
 S33  C41   C40  C1    118.91  3.000
 S33  H46   C46  C47   118.54  3.000
 S33  H46   C46  C43   121.00  3.000
 S33  C47   C46  C43   120.46  3.000
 S33  C40   C41  C43   121.42  3.000
 S33  C43   C41  CL4   118.61  3.000
 S33  C40   C41  CL4   119.95  3.000
 S33  N10   C8   C6    117.87  3.000
 S33  N10   C8   O9    122.52  3.000
 S33  C6    C8   O9    119.60  3.000
 S33  HN3   N3   C6    112.56  3.000
 S33  HN3   N3   S26   111.68  3.000
 S33  C6    N3   S26   118.05  3.000
 S33  H31A  C31  H31   106.62  3.000
 S33  H31A  C31  N30   107.24  3.000
 S33  H31   C31  N30   110.15  3.000
 S33  H31A  C31  C32   108.95  3.000
 S33  H31   C31  C32   109.59  3.000
 S33  N30   C31  C32   114.00  3.000
 S33  C37   C32  C33   119.09  3.000
 S33  C37   C32  C31   119.69  3.000
 S33  C33   C32  C31   121.19  3.000
 S33  H33   C33  C34   119.11  3.000
 S33  H33   C33  C32   120.15  3.000
 S33  C34   C33  C32   120.74  3.000
 S33  H34   C34  C35   120.16  3.000
 S33  H34   C34  C33   120.24  3.000
 S33  C35   C34  C33   119.60  3.000
 S33  C38   C35  C36   119.90  3.000
 S33  C38   C35  C34   119.89  3.000
 S33  C36   C35  C34   120.21  3.000
 S33  H36   C36  C37   120.32  3.000
 S33  H36   C36  C35   120.24  3.000
 S33  C37   C36  C35   119.44  3.000
 S33  H37   C37  C36   119.27  3.000
 S33  H37   C37  C32   119.81  3.000
 S33  C36   C37  C32   120.92  3.000
 S33  N39   C38  C35   180.00  3.000
 S33  H6    C6   C7    108.39  3.000
 S33  H6    C6   N3    108.40  3.000
 S33  C7    C6   N3    109.16  3.000
 S33  H6    C6   C8    111.78  3.000
 S33  C7    C6   C8    109.13  3.000
 S33  N3    C6   C8    109.93  3.000
 S33  H7A   C7   H7    106.89  3.000
 S33  H7A   C7   C28   108.20  3.000
 S33  H7    C7   C28   112.28  3.000
 S33  H7A   C7   C6    109.59  3.000
 S33  H7    C7   C6    109.82  3.000
 S33  C28   C7   C6    109.96  3.000
 S33  N30   C28  O29   122.78  3.000
 S33  N30   C28  C7    115.67  3.000
 S33  O29   C28  C7    121.55  3.000
 S33  HN30  N30  C28   119.70  3.000
 S33  HN30  N30  C31   118.57  3.000
 S33  C28   N30  C31   121.74  3.000
 S33  C14   N10  C11   113.20  3.000
 S33  C14   N10  C8    127.11  3.000
 S33  C11   N10  C8    119.44  3.000
 S33  H11   C11  C12   111.18  3.000
 S33  H11   C11  C15   110.05  3.000
 S33  C12   C11  C15   111.78  3.000
 S33  H11   C11  N10   110.44  3.000
 S33  C15   C11  N10   110.15  3.000
 S33  C12   C11  N10   103.06  3.000
 S33  N17   C15  O16   124.23  3.000
 S33  N17   C15  C11   114.17  3.000
 S33  O16   C15  C11   121.54  3.000
 S33  H12A  C12  H12   107.09  3.000
 S33  H12A  C12  C13   110.49  3.000
 S33  H12   C12  C13   113.71  3.000
 S33  H12A  C12  C11   108.98  3.000
 S33  H12   C12  C11   112.85  3.000
 S33  C13   C12  C11   103.69  3.000
 S33  H13A  C13  H13   107.91  3.000
 S33  H13A  C13  C14   111.84  3.000
 S33  H13   C13  C14   110.32  3.000
 S33  H13A  C13  C12   112.84  3.000
 S33  H13   C13  C12   110.60  3.000
 S33  C14   C13  C12   103.33  3.000
 S33  H14A  C14  H14   108.18  3.000
 S33  H14A  C14  C13   112.00  3.000
 S33  H14   C14  C13   111.21  3.000
 S33  H14A  C14  N10   111.80  3.000
 S33  H14   C14  N10   110.31  3.000
 S33  C13   C14  N10   103.33  3.000
 S33  HN17  N17  C18   116.96  3.000
 S33  HN17  N17  C15   118.60  3.000
 S33  C18   N17  C15   124.26  3.000
 S33  H18A  C18  H18   106.64  3.000
 S33  H18A  C18  C19   109.40  3.000
 S33  H18   C18  C19   110.75  3.000
 S33  H18A  C18  N17   109.88  3.000
 S33  H18   C18  N17   108.19  3.000
 S33  C19   C18  N17   111.83  3.000
 S33  C24   C19  C20   119.95  3.000
 S33  C24   C19  C18   118.15  3.000
 S33  C20   C19  C18   121.90  3.000
 S33  C21   C20  C25   120.33  3.000
 S33  C25   C20  C19   121.23  3.000
 S33  C21   C20  C19   118.44  3.000
 S33  H25A  C25  H25   105.60  3.000
 S33  H25A  C25  N27   113.17  3.000
 S33  H25   C25  N27   107.67  3.000
 S33  H25A  C25  C20   109.42  3.000
 S33  H25   C25  C20   108.07  3.000
 S33  N27   C25  C20   112.54  3.000
 S33  HN2A  N27  HN27  106.06  3.000
 S33  HN2A  N27  C25   109.69  3.000
 S33  HN27  N27  C25   109.02  3.000
 S33  H21   C21  C22   119.08  3.000
 S33  H21   C21  C20   119.06  3.000
 S33  C22   C21  C20   121.86  3.000
 S33  H22   C22  C23   120.86  3.000
 S33  H22   C22  C21   120.34  3.000
 S33  C23   C22  C21   118.80  3.000
 S33  C24   C23  CL2   119.43  3.000
 S33  C24   C23  C22   120.71  3.000
 S33  CL2   C23  C22   119.86  3.000
 S33  H24   C24  C23   120.13  3.000
 S33  H24   C24  C19   119.62  3.000
 S33  C23   C24  C19   120.25  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
 S33  CONST_01  C43   C41  C40  C1      0.00   0.0  0
 S33  CONST_02  C43   C46  C47  C1      0.00   0.0  0
 S33  CONST_03  C41   C40  C1   C47     0.00   0.0  0
 S33  CONST_04  C41   C43  C46  C47     0.00   0.0  0
 S33  CONST_05  C46   C47  C1   C40     0.00   0.0  0
 S33  CONST_06  C46   C43  C41  C40     0.00   0.0  0
 S33  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 S33  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 S33  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 S33  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 S33  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 S33  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 S33  CONST_13  C22   C21  C20  C19     0.00   0.0  0
 S33  CONST_14  C22   C23  C24  C19     0.00   0.0  0
 S33  CONST_15  C23   C24  C19  C20     0.00   0.0  0
 S33  CONST_16  C23   C22  C21  C20     0.00   0.0  0
 S33  CONST_17  C24   C19  C20  C21     0.00   0.0  0
 S33  CONST_18  C24   C23  C22  C21     0.00   0.0  0
 S33  CONST_19  C41   C40  C1   S26   180.00   0.0  0
 S33  CONST_20  C46   C47  C1   S26   180.00   0.0  0
 S33  CONST_21  C1    C40  C41  CL4   180.00   0.0  0
 S33  CONST_22  C46   C43  C41  CL4   180.00   0.0  0
 S33  CONST_23  C40   C41  C43  O44   180.00   0.0  0
 S33  CONST_24  C47   C46  C43  O44   180.00   0.0  0
 S33  CONST_25  C34   C33  C32  C31   180.00   0.0  0
 S33  CONST_26  C36   C37  C32  C31   180.00   0.0  0
 S33  CONST_27  C38   C35  C34  C33   180.00   0.0  0
 S33  CONST_28  C38   C35  C36  C37   180.00   0.0  0
 S33  CONST_29  C21   C20  C19  C18   180.00   0.0  0
 S33  CONST_30  C23   C24  C19  C18   180.00   0.0  0
 S33  CONST_31  CL2   C23  C24  C19   180.00   0.0  0
 S33  CONST_32  C24   C19  C20  C25   180.00   0.0  0
 S33  CONST_33  C22   C21  C20  C25   180.00   0.0  0
 S33  CONST_34  CL2   C23  C22  C21   180.00   0.0  0
 S33  CONST_35  H46   C46  C47  C1    180.00   0.0  0
 S33  CONST_36  H40   C40  C41  C43   180.00   0.0  0
 S33  CONST_37  H47   C47  C46  C43   180.00   0.0  0
 S33  CONST_38  H34   C34  C33  C32   180.00   0.0  0
 S33  CONST_39  H36   C36  C37  C32   180.00   0.0  0
 S33  CONST_40  H37   C37  C32  C33   180.00   0.0  0
 S33  CONST_41  H33   C33  C34  C35   180.00   0.0  0
 S33  CONST_42  H21   C21  C20  C19   180.00   0.0  0
 S33  CONST_43  H24   C24  C19  C20   180.00   0.0  0
 S33  CONST_44  H22   C22  C21  C20   180.00   0.0  0
 S33  CONST_45  C11   N10  C8   O9      0.00   0.0  0
 S33  CONST_46  C14   N10  C8   O9    180.00   0.0  0
 S33  CONST_47  C11   N10  C8   C6    180.00   0.0  0
 S33  CONST_48  C14   N10  C8   C6      0.00   0.0  0
 S33  CONST_49  C18   N17  C15  C11   180.00   0.0  0
 S33  CONST_50  HN17  N17  C15  C11     0.00   0.0  0
 S33  CONST_51  C7    C28  N30  C31   180.00   0.0  0
 S33  CONST_52  O29   C28  N30  C31     0.00   0.0  0
 S33  CONST_53  C18   N17  C15  O16     0.00   0.0  0
 S33  CONST_54  HN30  N30  C28  C7      0.00   0.0  0
 S33  Var_01    C12   C13  C14  N10    29.79  30.0  1
 S33  Var_02    C13   C14  N10  C11   -11.78  30.0  1
 S33  Var_03    C14   C13  C12  C11   -36.93  30.0  1
 S33  Var_04    C41   C43  O44  C45   178.49  30.0  2
 S33  Var_05    C40   C1   S26  O5   -172.35  30.0  2
 S33  Var_06    N30   C31  C32  C33   -35.40  30.0  3
 S33  Var_07    C20   C19  C18  N17    66.85  30.0  2
 S33  Var_08    N27   C25  C20  C19   161.43  30.0  2
 S33  Var_09    C6    N3   S26  C1     45.56  30.0  1
 S33  Var_10    C28   N30  C31  C32   -72.51  30.0  1
 S33  Var_11    C19   C18  N17  C15  -135.85  30.0  3
 S33  Var_12    H45   C45  O44  C43   -59.76  30.0  3
 S33  Var_13    HN27  N27  C25  C20   170.61  30.0  3
 S33  Var_14    O29   C28  C7   C6    -54.70  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
 S33  chir_01  C6   N3   C7   C8   negativ
 S33  chir_02  C11  N10  C15  C12  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
 S33  plan-1  S26   0.020
 S33  plan-1  CL4   0.020
 S33  plan-1  C1    0.020
 S33  plan-1  O44   0.020
 S33  plan-1  C43   0.020
 S33  plan-1  C47   0.020
 S33  plan-1  C40   0.020
 S33  plan-1  C46   0.020
 S33  plan-1  C41   0.020
 S33  plan-1  H47   0.020
 S33  plan-1  H40   0.020
 S33  plan-1  H46   0.020
 S33  plan-2  C31   0.020
 S33  plan-2  C32   0.020
 S33  plan-2  C33   0.020
 S33  plan-2  C34   0.020
 S33  plan-2  C35   0.020
 S33  plan-2  C36   0.020
 S33  plan-2  C37   0.020
 S33  plan-2  C38   0.020
 S33  plan-2  N39   0.020
 S33  plan-2  H33   0.020
 S33  plan-2  H34   0.020
 S33  plan-2  H36   0.020
 S33  plan-2  H37   0.020
 S33  plan-3  C18   0.020
 S33  plan-3  C19   0.020
 S33  plan-3  C20   0.020
 S33  plan-3  C25   0.020
 S33  plan-3  C21   0.020
 S33  plan-3  C22   0.020
 S33  plan-3  C23   0.020
 S33  plan-3  CL2   0.020
 S33  plan-3  C24   0.020
 S33  plan-3  H21   0.020
 S33  plan-3  H22   0.020
 S33  plan-3  H24   0.020
 S33  plan-4  C31   0.020
 S33  plan-4  C7    0.020
 S33  plan-4  C28   0.020
 S33  plan-4  O29   0.020
 S33  plan-4  N30   0.020
 S33  plan-4  HN30  0.020
 S33  plan-5  C11   0.020
 S33  plan-5  C15   0.020
 S33  plan-5  O16   0.020
 S33  plan-5  N17   0.020
 S33  plan-5  C18   0.020
 S33  plan-5  HN17  0.020
 S33  plan-6  C8    0.020
 S33  plan-6  C6    0.020
 S33  plan-6  N10   0.020
 S33  plan-6  C11   0.020
 S33  plan-6  C14   0.020
 S33  plan-6  O9    0.020

