# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 17:50:38 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-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](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4
#
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
 S04  S04  N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide  peptide  78  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S04
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
 S04  C7    C   CH2   0  -0.720  -5.1606  -0.2263  -0.7614
 S04  S8    S   S     0   1.384  -3.9644  -1.4542  -0.2018
 S04  C6    C   CR6   0   0.130  -6.5057  -0.8631  -0.9136
 S04  C1    C   CR16  0  -0.280  -7.3723  -0.9430   0.1734
 S04  C2    C   CR16  0  -0.242  -8.6111  -1.5532   0.0395
 S04  C32   C   CR16  0  -0.260  -8.9918  -2.0953  -1.1812
 S04  C4    C   CR16  0  -0.242  -8.1303  -2.0210  -2.2683
 S04  C5    C   CR16  0  -0.281  -6.8912  -1.4118  -2.1335
 S04  O15   O   OS    0  -0.664  -4.3230  -1.8440   1.1556
 S04  O16   O   OS    0  -0.661  -3.8961  -2.4676  -1.2433
 S04  C12   C   CH1   0  -0.235  -2.7382   2.3218   0.4874
 S04  C35   C   CH2   0  -0.425  -3.8950   3.2479   0.8736
 S04  C36   C   CH2   0  -0.430  -4.0466   4.4259  -0.0811
 S04  C37   C   CH2   0  -0.430  -2.7513   5.2225  -0.1837
 S04  C38   C   CH2   0  -0.427  -1.5897   4.3174  -0.5737
 S04  C39   C   CH2   0  -0.428  -1.4444   3.1352   0.3824
 S04  N9    N   NC1   0  -0.779  -2.5188  -0.7169  -0.1310
 S04  C10   C   CH1   0  -0.172  -1.9548  -0.1162   1.0626
 S04  C11   C   CH2   0  -0.458  -2.6664   1.1747   1.4971
 S04  C13   C   C     0   0.580  -0.4649   0.0638   0.7840
 S04  O17   O   O     0  -0.498  -0.0199  -0.0115  -0.3559
 S04  N14   N   NT    0  -0.464   0.3309   0.3220   1.8290
 S04  C18   C   CH1   0  -0.215   1.7516   0.5074   1.6017
 S04  C19   C   C     0   0.577   2.3879  -0.7766   1.0773
 S04  O20   O   O     0  -0.489   1.9955  -1.8802   1.4202
 S04  C23   C   CH2   0  -0.484   2.2907   0.8451   2.9994
 S04  C24   C   CH2   0  -0.463   1.3262   0.1293   3.9378
 S04  C25   C   CH2   0  -0.290  -0.0158   0.3270   3.2488
 S04  N21   N   NH1   0  -0.634   3.4538  -0.5787   0.2887
 S04  C22   C   CH2   0  -0.351   4.2773  -1.6582  -0.2218
 S04  C26   C   CR6   0   0.040   5.6651  -1.1576  -0.5221
 S04  C27   C   CR6   0   0.106   6.5892  -0.9091   0.5018
 S04  C28   C   CH2   0  -0.390   6.2748  -1.2018   1.9464
 S04  N34   N   NH2   0  -0.781   6.2443  -2.6393   2.1815
 S04  C29   C   CR16  0  -0.305   7.8441  -0.4195   0.1616
 S04  C30   C   CR16  0  -0.209   8.2018  -0.1681  -1.1565
 S04  C31   C   CR6   0  -0.042   7.2753  -0.4191  -2.1506
 S04  CL3   CL  CL    0  -0.132   7.6879  -0.1168  -3.8076
 S04  C33   C   CR16  0  -0.243   6.0144  -0.9081  -1.8431
 S04  H7    H   HCH2  0   0.322  -4.7804   0.1713  -1.7036
 S04  H7A   H   HCH2  0   0.305  -5.1717   0.5794  -0.0267
 S04  H1    H   HCR6  0   0.255  -7.0818  -0.5193   1.1268
 S04  H2    H   HCR6  0   0.260  -9.2790  -1.6069   0.8892
 S04  H32   H   HCR6  0   0.260  -9.9581  -2.5714  -1.2861
 S04  H4    H   HCR6  0   0.260  -8.4236  -2.4390  -3.2224
 S04  H5    H   HCR6  0   0.257  -6.2242  -1.3545  -2.9846
 S04  H12   H   HCH1  0   0.216  -2.9636   1.9117  -0.5066
 S04  H35A  H   HCH2  0   0.214  -3.7279   3.6212   1.8913
 S04  H36   H   HCH2  0   0.209  -4.3208   4.0523  -1.0738
 S04  H36A  H   HCH2  0   0.227  -4.8669   5.0689   0.2466
 S04  H37   H   HCH2  0   0.226  -2.8598   6.0345  -0.9069
 S04  H37A  H   HCH2  0   0.208  -2.5359   5.6915   0.7827
 S04  H38   H   HCH2  0   0.209  -1.7486   3.9392  -1.5897
 S04  H38A  H   HCH2  0   0.227  -0.6568   4.8859  -0.6000
 S04  H39   H   HCH2  0   0.207  -1.1787   3.5041   1.3804
 S04  H39A  H   HCH2  0   0.238  -0.6123   2.5165   0.0453
 S04  HN9   H   HNC1  0   0.423  -2.0483  -0.5415  -1.0111
 S04  H10   H   HCH1  0   0.297  -2.0526  -0.8335   1.8819
 S04  H11   H   HCH2  0   0.243  -3.6822   0.8744   1.7726
 S04  H11A  H   HCH2  0   0.257  -2.2274   1.5368   2.4291
 S04  H18   H   HCH1  0   0.287   1.9270   1.3267   0.8996
 S04  H23   H   HCH2  0   0.269   3.3309   0.5481   3.1316
 S04  H23A  H   HCH2  0   0.264   2.2373   1.9245   3.1509
 S04  H24   H   HCH2  0   0.249   1.5678  -0.9310   4.0117
 S04  H24A  H   HCH2  0   0.260   1.3279   0.5462   4.9436
 S04  H25   H   HCH2  0   0.251  -0.4466   1.2890   3.5367
 S04  H25A  H   HCH2  0   0.264  -0.7387  -0.4523   3.4878
 S04  HN21  H   HNH1  0   0.405   3.6574   0.3559  -0.0286
 S04  H22   H   HCH2  0   0.270   4.3228  -2.4507   0.5244
 S04  H22A  H   HCH2  0   0.261   3.8342  -2.0829  -1.1268
 S04  H28   H   HCH2  0   0.227   6.9983  -0.6683   2.5754
 S04  H28A  H   HCH2  0   0.240   5.2942  -0.7958   2.2015
 S04  HN34  H   HNH2  0   0.346   7.1839  -3.0100   2.1123
 S04  HN3A  H   HNH2  0   0.355   5.9454  -2.8139   3.1327
 S04  H29   H   HCR6  0   0.261   8.5693  -0.2280   0.9436
 S04  H30   H   HCR6  0   0.279   9.1846   0.2138  -1.3969
 S04  H33   H   HCR6  0   0.274   5.2979  -1.0952  -2.6333
 S04  H35   H   HCH2  0   0.225  -4.8279   2.6769   0.9125

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
 S04  C1   C2    aromatic  1.387  0.020  1.387
 S04  C1   C6    aromatic  1.392  0.020  1.392
 S04  C2   C32   aromatic  1.389  0.020  1.389
 S04  CL3  C31   single    1.734  0.020  1.734
 S04  C4   C5    aromatic  1.387  0.020  1.387
 S04  C4   C32   aromatic  1.389  0.020  1.389
 S04  C5   C6    aromatic  1.392  0.020  1.392
 S04  C6   C7    single    1.496  0.020  1.496
 S04  C7   S8    single    1.803  0.020  1.803
 S04  S8   N9    single    1.624  0.020  1.624
 S04  S8   O15   double    1.457  0.020  1.457
 S04  S8   O16   double    1.455  0.020  1.455
 S04  N9   C10   single    1.450  0.020  1.450
 S04  C10  C11   single    1.537  0.020  1.537
 S04  C10  C13   single    1.526  0.020  1.526
 S04  C11  C12   single    1.530  0.020  1.530
 S04  C12  C35   single    1.531  0.020  1.531
 S04  C12  C39   single    1.532  0.020  1.532
 S04  C13  N14   single    1.339  0.020  1.339
 S04  C13  O17   double    1.226  0.020  1.226
 S04  N14  C18   single    1.451  0.020  1.451
 S04  N14  C25   single    1.462  0.020  1.462
 S04  C18  C19   single    1.526  0.020  1.526
 S04  C18  C23   single    1.536  0.020  1.536
 S04  C19  O20   double    1.220  0.020  1.220
 S04  C19  N21   single    1.341  0.020  1.341
 S04  N21  C22   single    1.451  0.020  1.451
 S04  C22  C26   single    1.506  0.020  1.506
 S04  C23  C24   single    1.524  0.020  1.524
 S04  C24  C25   single    1.521  0.020  1.521
 S04  C26  C27   aromatic  1.401  0.020  1.401
 S04  C26  C33   aromatic  1.389  0.020  1.389
 S04  C27  C28   single    1.507  0.020  1.507
 S04  C27  C29   aromatic  1.389  0.020  1.389
 S04  C28  N34   single    1.457  0.020  1.457
 S04  C29  C30   aromatic  1.389  0.020  1.389
 S04  C30  C31   aromatic  1.382  0.020  1.382
 S04  C31  C33   aromatic  1.387  0.020  1.387
 S04  C35  C36   single    1.524  0.020  1.524
 S04  C36  C37   single    1.524  0.020  1.524
 S04  C37  C38   single    1.523  0.020  1.523
 S04  C38  C39   single    1.527  0.020  1.527
 S04  C1   H1    single    0.930  0.020  1.080
 S04  C2   H2    single    0.930  0.020  1.080
 S04  C4   H4    single    0.930  0.020  1.080
 S04  C5   H5    single    0.930  0.020  1.080
 S04  C7   H7    single    0.970  0.020  1.090
 S04  C7   H7A   single    0.970  0.020  1.090
 S04  N9   HN9   single    0.860  0.020  1.020
 S04  C10  H10   single    0.970  0.020  1.090
 S04  C11  H11   single    0.970  0.020  1.090
 S04  C11  H11A  single    0.970  0.020  1.090
 S04  C12  H12   single    0.970  0.020  1.090
 S04  C18  H18   single    0.970  0.020  1.090
 S04  N21  HN21  single    0.860  0.020  1.020
 S04  C22  H22   single    0.970  0.020  1.090
 S04  C22  H22A  single    0.970  0.020  1.090
 S04  C23  H23   single    0.970  0.020  1.090
 S04  C23  H23A  single    0.970  0.020  1.090
 S04  C24  H24   single    0.970  0.020  1.090
 S04  C24  H24A  single    0.970  0.020  1.090
 S04  C25  H25   single    0.970  0.020  1.090
 S04  C25  H25A  single    0.970  0.020  1.090
 S04  C28  H28   single    0.970  0.020  1.090
 S04  C28  H28A  single    0.970  0.020  1.090
 S04  C29  H29   single    0.930  0.020  1.080
 S04  C30  H30   single    0.930  0.020  1.080
 S04  C32  H32   single    0.930  0.020  1.080
 S04  C33  H33   single    0.930  0.020  1.080
 S04  N34  HN34  single    0.890  0.020  1.040
 S04  N34  HN3A  single    0.890  0.020  1.040
 S04  C35  H35   single    0.970  0.020  1.090
 S04  C35  H35A  single    0.970  0.020  1.090
 S04  C36  H36   single    0.970  0.020  1.090
 S04  C36  H36A  single    0.970  0.020  1.090
 S04  C37  H37   single    0.970  0.020  1.090
 S04  C37  H37A  single    0.970  0.020  1.090
 S04  C38  H38   single    0.970  0.020  1.090
 S04  C38  H38A  single    0.970  0.020  1.090
 S04  C39  H39   single    0.970  0.020  1.090
 S04  C39  H39A  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
 S04  H7A   C7   H7    108.43  3.000
 S04  H7A   C7   C6    111.96  3.000
 S04  H7    C7   C6    112.37  3.000
 S04  H7A   C7   S8    107.50  3.000
 S04  H7    C7   S8    106.56  3.000
 S04  C6    C7   S8    109.76  3.000
 S04  N9    S8   O16   107.80  3.000
 S04  O16   S8   O15   119.48  3.000
 S04  N9    S8   O15   107.45  3.000
 S04  O16   S8   C7    106.46  3.000
 S04  O15   S8   C7    107.94  3.000
 S04  N9    S8   C7    107.15  3.000
 S04  C5    C6   C1    119.29  3.000
 S04  C5    C6   C7    120.39  3.000
 S04  C1    C6   C7    120.30  3.000
 S04  H1    C1   C2    119.77  3.000
 S04  H1    C1   C6    119.86  3.000
 S04  C2    C1   C6    120.37  3.000
 S04  H2    C2   C32   120.11  3.000
 S04  H2    C2   C1    119.81  3.000
 S04  C32   C2   C1    120.08  3.000
 S04  H32   C32  C4    120.09  3.000
 S04  H32   C32  C2    120.11  3.000
 S04  C4    C32  C2    119.80  3.000
 S04  H4    C4   C5    119.82  3.000
 S04  H4    C4   C32   120.09  3.000
 S04  C5    C4   C32   120.09  3.000
 S04  H5    C5   C4    119.80  3.000
 S04  H5    C5   C6    119.83  3.000
 S04  C4    C5   C6    120.37  3.000
 S04  H12   C12  C11   109.08  3.000
 S04  H12   C12  C39   108.02  3.000
 S04  C11   C12  C39   113.81  3.000
 S04  H12   C12  C35   107.39  3.000
 S04  C39   C12  C35   109.53  3.000
 S04  C11   C12  C35   108.81  3.000
 S04  H35A  C35  H35   105.93  3.000
 S04  H35A  C35  C36   109.47  3.000
 S04  H35   C35  C36   109.92  3.000
 S04  H35A  C35  C12   108.95  3.000
 S04  H35   C35  C12   109.72  3.000
 S04  C36   C35  C12   112.62  3.000
 S04  H36A  C36  H36   106.53  3.000
 S04  H36A  C36  C37   110.52  3.000
 S04  H36   C36  C37   109.26  3.000
 S04  H36A  C36  C35   109.99  3.000
 S04  H36   C36  C35   109.21  3.000
 S04  C37   C36  C35   111.20  3.000
 S04  H37A  C37  H37   106.58  3.000
 S04  H37A  C37  C38   109.28  3.000
 S04  H37   C37  C38   110.35  3.000
 S04  H37A  C37  C36   109.36  3.000
 S04  H37   C37  C36   110.40  3.000
 S04  C38   C37  C36   110.78  3.000
 S04  H38A  C38  H38   106.32  3.000
 S04  H38A  C38  C39   109.66  3.000
 S04  H38   C38  C39   109.09  3.000
 S04  H38A  C38  C37   110.37  3.000
 S04  H38   C38  C37   109.39  3.000
 S04  C39   C38  C37   111.85  3.000
 S04  H39A  C39  H39   106.70  3.000
 S04  H39A  C39  C38   108.56  3.000
 S04  H39   C39  C38   109.41  3.000
 S04  H39A  C39  C12   111.37  3.000
 S04  H39   C39  C12   108.71  3.000
 S04  C38   C39  C12   111.94  3.000
 S04  HN9   N9   C10   117.55  3.000
 S04  HN9   N9   S8    117.00  3.000
 S04  C10   N9   S8    124.75  3.000
 S04  H10   C10  C13   107.54  3.000
 S04  H10   C10  C11   107.33  3.000
 S04  C13   C10  C11   113.86  3.000
 S04  H10   C10  N9    108.07  3.000
 S04  C13   C10  N9    106.15  3.000
 S04  C11   C10  N9    113.61  3.000
 S04  H11A  C11  H11   104.43  3.000
 S04  H11A  C11  C10   109.50  3.000
 S04  H11   C11  C10   105.69  3.000
 S04  H11A  C11  C12   109.48  3.000
 S04  H11   C11  C12   109.17  3.000
 S04  C10   C11  C12   117.71  3.000
 S04  N14   C13  O17   121.46  3.000
 S04  O17   C13  C10   121.11  3.000
 S04  N14   C13  C10   117.43  3.000
 S04  C25   N14  C18   112.59  3.000
 S04  C25   N14  C13   128.17  3.000
 S04  C18   N14  C13   118.99  3.000
 S04  H18   C18  C23   111.32  3.000
 S04  H18   C18  C19   110.06  3.000
 S04  C23   C18  C19   110.57  3.000
 S04  H18   C18  N14   110.70  3.000
 S04  C23   C18  N14   103.25  3.000
 S04  C19   C18  N14   110.77  3.000
 S04  N21   C19  O20   123.67  3.000
 S04  N21   C19  C18   114.17  3.000
 S04  O20   C19  C18   122.02  3.000
 S04  H23A  C23  H23   107.42  3.000
 S04  H23A  C23  C24   110.37  3.000
 S04  H23   C23  C24   113.66  3.000
 S04  H23A  C23  C18   109.06  3.000
 S04  H23   C23  C18   112.68  3.000
 S04  C24   C23  C18   103.59  3.000
 S04  H24A  C24  H24   108.03  3.000
 S04  H24A  C24  C25   111.71  3.000
 S04  H24   C24  C25   110.65  3.000
 S04  H24A  C24  C23   112.82  3.000
 S04  H24   C24  C23   111.00  3.000
 S04  C25   C24  C23   102.61  3.000
 S04  H25A  C25  H25   108.08  3.000
 S04  H25A  C25  C24   113.14  3.000
 S04  H25   C25  C24   110.05  3.000
 S04  H25A  C25  N14   111.60  3.000
 S04  H25   C25  N14   110.64  3.000
 S04  C24   C25  N14   103.31  3.000
 S04  HN21  N21  C22   117.69  3.000
 S04  HN21  N21  C19   118.86  3.000
 S04  C22   N21  C19   123.27  3.000
 S04  H22A  C22  H22   107.54  3.000
 S04  H22A  C22  C26   109.73  3.000
 S04  H22   C22  C26   109.87  3.000
 S04  H22A  C22  N21   110.50  3.000
 S04  H22   C22  N21   108.90  3.000
 S04  C26   C22  N21   110.25  3.000
 S04  C33   C26  C27   119.82  3.000
 S04  C33   C26  C22   118.76  3.000
 S04  C27   C26  C22   121.40  3.000
 S04  C29   C27  C28   119.44  3.000
 S04  C29   C27  C26   118.63  3.000
 S04  C28   C27  C26   121.90  3.000
 S04  H28A  C28  H28   106.11  3.000
 S04  H28A  C28  N34   108.09  3.000
 S04  H28   C28  N34   113.64  3.000
 S04  H28A  C28  C27   109.83  3.000
 S04  H28   C28  C27   108.52  3.000
 S04  N34   C28  C27   110.53  3.000
 S04  HN3A  N34  HN34  105.98  3.000
 S04  HN3A  N34  C28   109.15  3.000
 S04  HN34  N34  C28   109.32  3.000
 S04  H29   C29  C30   118.73  3.000
 S04  H29   C29  C27   119.34  3.000
 S04  C30   C29  C27   121.93  3.000
 S04  H30   C30  C31   120.90  3.000
 S04  H30   C30  C29   120.60  3.000
 S04  C31   C30  C29   118.50  3.000
 S04  C33   C31  CL3   119.32  3.000
 S04  C33   C31  C30   120.93  3.000
 S04  CL3   C31  C30   119.75  3.000
 S04  H33   C33  C31   120.04  3.000
 S04  H33   C33  C26   119.78  3.000
 S04  C31   C33  C26   120.19  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
 S04  CONST_01  C32   C2   C1   C6      0.00   0.0  0
 S04  CONST_02  C32   C4   C5   C6      0.00   0.0  0
 S04  CONST_03  C4    C32  C2   C1      0.00   0.0  0
 S04  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 S04  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 S04  CONST_06  C5    C4   C32  C2      0.00   0.0  0
 S04  CONST_07  C30   C29  C27  C26     0.00   0.0  0
 S04  CONST_08  C30   C31  C33  C26     0.00   0.0  0
 S04  CONST_09  C31   C33  C26  C27     0.00   0.0  0
 S04  CONST_10  C31   C30  C29  C27     0.00   0.0  0
 S04  CONST_11  C33   C26  C27  C29     0.00   0.0  0
 S04  CONST_12  C33   C31  C30  C29     0.00   0.0  0
 S04  CONST_13  C2    C1   C6   C7    180.00   0.0  0
 S04  CONST_14  C4    C5   C6   C7    180.00   0.0  0
 S04  CONST_15  C29   C27  C26  C22   180.00   0.0  0
 S04  CONST_16  C31   C33  C26  C22   180.00   0.0  0
 S04  CONST_17  CL3   C31  C33  C26   180.00   0.0  0
 S04  CONST_18  C33   C26  C27  C28   180.00   0.0  0
 S04  CONST_19  C30   C29  C27  C28   180.00   0.0  0
 S04  CONST_20  CL3   C31  C30  C29   180.00   0.0  0
 S04  CONST_21  H2    C2   C1   C6    180.00   0.0  0
 S04  CONST_22  H4    C4   C5   C6    180.00   0.0  0
 S04  CONST_23  H32   C32  C2   C1    180.00   0.0  0
 S04  CONST_24  H5    C5   C6   C1    180.00   0.0  0
 S04  CONST_25  H1    C1   C2   C32   180.00   0.0  0
 S04  CONST_26  H29   C29  C27  C26   180.00   0.0  0
 S04  CONST_27  H33   C33  C26  C27   180.00   0.0  0
 S04  CONST_28  H30   C30  C29  C27   180.00   0.0  0
 S04  CONST_29  C18   N14  C13  C10   180.00   0.0  0
 S04  CONST_30  C25   N14  C13  C10     0.00   0.0  0
 S04  CONST_31  C18   N14  C13  O17     0.00   0.0  0
 S04  CONST_32  C25   N14  C13  O17   180.00   0.0  0
 S04  CONST_33  C22   N21  C19  C18   180.00   0.0  0
 S04  CONST_34  HN21  N21  C19  C18     0.00   0.0  0
 S04  CONST_35  C22   N21  C19  O20     0.00   0.0  0
 S04  Var_01    C37   C36  C35  C12   -55.94  30.0  1
 S04  Var_02    C37   C38  C39  C12    55.70  30.0  1
 S04  Var_03    C38   C37  C36  C35    54.75  30.0  1
 S04  Var_04    C39   C38  C37  C36   -54.99  30.0  1
 S04  Var_05    C23   C24  C25  N14    32.95  30.0  1
 S04  Var_06    C24   C25  N14  C18   -15.76  30.0  1
 S04  Var_07    C25   C24  C23  C18   -38.29  30.0  1
 S04  Var_08    C1    C6   C7   S8     87.24  30.0  3
 S04  Var_09    C27   C26  C22  N21    75.90  30.0  2
 S04  Var_10    N34   C28  C27  C26    71.21  30.0  2
 S04  Var_11    N9    S8   C7   C6    177.18  30.0  3
 S04  Var_12    C26   C22  N21  C19  -154.74  30.0  3
 S04  Var_13    HN34  N34  C28  C27    69.87  30.0  3
 S04  Var_14    C10   N9   S8   C7     94.62  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
 S04  chir_01  C12  C11  C35  C39  negativ
 S04  chir_02  C10  N9   C13  C11  negativ
 S04  chir_03  C18  N14  C19  C23  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
 S04  plan-1  C7    0.020
 S04  plan-1  C6    0.020
 S04  plan-1  C1    0.020
 S04  plan-1  C2    0.020
 S04  plan-1  C32   0.020
 S04  plan-1  C4    0.020
 S04  plan-1  C5    0.020
 S04  plan-1  H1    0.020
 S04  plan-1  H2    0.020
 S04  plan-1  H32   0.020
 S04  plan-1  H4    0.020
 S04  plan-1  H5    0.020
 S04  plan-2  C10   0.020
 S04  plan-2  C13   0.020
 S04  plan-2  O17   0.020
 S04  plan-2  N14   0.020
 S04  plan-2  C18   0.020
 S04  plan-2  C25   0.020
 S04  plan-3  C22   0.020
 S04  plan-3  C26   0.020
 S04  plan-3  C27   0.020
 S04  plan-3  C28   0.020
 S04  plan-3  C29   0.020
 S04  plan-3  C30   0.020
 S04  plan-3  C31   0.020
 S04  plan-3  CL3   0.020
 S04  plan-3  C33   0.020
 S04  plan-3  H29   0.020
 S04  plan-3  H30   0.020
 S04  plan-3  H33   0.020
 S04  plan-4  C18   0.020
 S04  plan-4  C19   0.020
 S04  plan-4  O20   0.020
 S04  plan-4  N21   0.020
 S04  plan-4  C22   0.020
 S04  plan-4  HN21  0.020

