# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 15:42:01 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1
#
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
 S00  S00  N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-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_S00
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
 S00  C7    C  CH2   0  -0.701  -4.3299  -1.6796   0.0745
 S00  S8    S  S     0   1.365  -2.7426  -1.2757  -0.6666
 S00  C4    C  CR6   0   0.113  -4.3192  -3.0953   0.5567
 S00  C5    C  CR16  0  -0.278  -4.6784  -4.1310  -0.3017
 S00  C6    C  CR16  0  -0.242  -4.6485  -5.4472   0.1360
 S00  C1    C  CR16  0  -0.260  -4.2511  -5.7395   1.4344
 S00  C2    C  CR16  0  -0.242  -3.8873  -4.7109   2.2939
 S00  C3    C  CR16  0  -0.280  -3.9168  -3.3949   1.8553
 S00  O12   O  OS    0  -0.649  -1.7259  -1.3801   0.3715
 S00  O13   O  OS    0  -0.662  -2.6012  -2.0517  -1.8900
 S00  C15   C  CH1   0  -0.215  -4.2750   2.8845  -0.3970
 S00  C16   C  CH2   0  -0.415  -4.6816   4.3175  -0.7445
 S00  C17   C  CH2   0  -0.432  -6.1621   4.5764  -0.4858
 S00  C18   C  CH2   0  -0.430  -6.5340   4.2494   0.9559
 S00  C19   C  CH2   0  -0.426  -6.1478   2.8178   1.3073
 S00  C20   C  CH2   0  -0.439  -4.6690   2.5489   1.0405
 S00  N9    N  NC1   0  -0.725  -2.9370   0.3165  -1.0745
 S00  C10   C  CH1   0  -0.239  -2.2214   1.3223  -0.3132
 S00  C14   C  CH2   0  -0.431  -2.7782   2.7074  -0.6552
 S00  C11   C  C     0   0.592  -0.7270   1.2909  -0.6296
 S00  O31   O  O     0  -0.494  -0.3307   0.8756  -1.7100
 S00  N21   N  NT    0  -0.465   0.1084   1.8088   0.2809
 S00  C22   C  CH1   0  -0.219   1.5224   1.9042  -0.0235
 S00  C26   C  C     0   0.573   2.1415   0.5163  -0.1471
 S00  O30   O  O     0  -0.475   1.8102  -0.3979   0.5881
 S00  C23   C  CH2   0  -0.480   2.0917   2.6570   1.1871
 S00  C24   C  CH2   0  -0.466   1.1539   2.2758   2.3267
 S00  C25   C  CH2   0  -0.280  -0.2104   2.1986   1.6520
 S00  N27   N  NH1   0  -0.635   3.1074   0.4217  -1.0770
 S00  C28   C  CH2   0  -0.346   3.8736  -0.7722  -1.3260
 S00  C29   C  CR6   0   0.096   5.3063  -0.6901  -0.8587
 S00  C33   C  CR16  0  -0.292   6.3001  -1.3698  -1.5587
 S00  C34   C  CR16  0  -0.259   7.6162  -1.3474  -1.1301
 S00  C35   C  CR6   0   0.034   7.9763  -0.6474   0.0192
 S00  C37   C  C     0   0.331   9.4000  -0.6287   0.4527
 S00  N38   N  N     0  -0.652  10.3101  -0.7929  -0.4291
 S00  N39   N  NH2   0  -0.822   9.6019  -0.3792   1.7808
 S00  C36   C  CR16  0  -0.275   6.9844   0.0384   0.7168
 S00  C32   C  CR16  0  -0.283   5.6675   0.0192   0.2804
 S00  H7    H  HCH2  0   0.322  -5.0836  -1.5044  -0.6942
 S00  H7A   H  HCH2  0   0.318  -4.4866  -0.9629   0.8822
 S00  H5    H  HCR6  0   0.258  -4.9922  -3.9056  -1.3133
 S00  H6    H  HCR6  0   0.260  -4.9347  -6.2454  -0.5366
 S00  H1    H  HCR6  0   0.260  -4.2280  -6.7661   1.7765
 S00  H2    H  HCR6  0   0.260  -3.5790  -4.9344   3.3068
 S00  H3    H  HCR6  0   0.257  -3.6367  -2.5960   2.5309
 S00  H15   H  HCH1  0   0.221  -4.8231   2.2078  -1.0637
 S00  H16A  H  HCH2  0   0.227  -4.4380   4.5263  -1.7902
 S00  H17   H  HCH2  0   0.226  -6.4056   5.6163  -0.7167
 S00  H17A  H  HCH2  0   0.208  -6.7619   3.9595  -1.1636
 S00  H18   H  HCH2  0   0.208  -6.0177   4.9420   1.6303
 S00  H18A  H  HCH2  0   0.226  -7.6044   4.4019   1.1160
 S00  H19   H  HCH2  0   0.227  -6.3805   2.6053   2.3534
 S00  H19A  H  HCH2  0   0.209  -6.7499   2.1248   0.7098
 S00  H20   H  HCH2  0   0.231  -4.4549   1.4999   1.2610
 S00  H20A  H  HCH2  0   0.210  -4.0584   3.1427   1.7319
 S00  HN9   H  HNC1  0   0.411  -2.9067   0.4480  -2.0802
 S00  H10   H  HCH1  0   0.277  -2.3907   1.1304   0.7462
 S00  H14   H  HCH2  0   0.247  -2.2259   3.4498  -0.0710
 S00  H14A  H  HCH2  0   0.249  -2.5622   2.9259  -1.7062
 S00  H22   H  HCH1  0   0.284   1.6777   2.4726  -0.9440
 S00  H23   H  HCH2  0   0.265   3.1349   2.4092   1.3834
 S00  H23A  H  HCH2  0   0.261   2.0422   3.7296   0.9929
 S00  H24   H  HCH2  0   0.249   1.4246   1.3029   2.7367
 S00  H24A  H  HCH2  0   0.257   1.1638   2.9991   3.1405
 S00  H25   H  HCH2  0   0.245  -0.7156   3.1684   1.6708
 S00  H25A  H  HCH2  0   0.259  -0.8601   1.4694   2.1360
 S00  HN27  H  HNH1  0   0.404   3.2941   1.2206  -1.6619
 S00  H28   H  HCH2  0   0.273   3.3755  -1.6038  -0.8257
 S00  H28A  H  HCH2  0   0.269   3.8508  -0.9942  -2.3947
 S00  H33   H  HCR6  0   0.254   6.0424  -1.9213  -2.4554
 S00  H34   H  HCR6  0   0.255   8.3748  -1.8795  -1.6881
 S00  HN38  H  H     0   0.323  11.2347  -0.7919  -0.0066
 S00  HN39  H  HNH2  0   0.394   8.8914  -0.6682   2.4331
 S00  HN3A  H  HNH2  0   0.391  10.5390  -0.4943   2.1340
 S00  H36   H  HCR6  0   0.257   7.2301   0.6150   1.5994
 S00  H32   H  HCR6  0   0.253   4.9244   0.5763   0.8369
 S00  H16   H  HCH2  0   0.206  -4.0858   5.0137  -0.1421

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
 S00  C1   C2    aromatic  1.389  0.020  1.389
 S00  C1   C6    aromatic  1.389  0.020  1.389
 S00  C2   C3    aromatic  1.387  0.020  1.387
 S00  C3   C4    aromatic  1.392  0.020  1.392
 S00  C4   C5    aromatic  1.392  0.020  1.392
 S00  C4   C7    single    1.496  0.020  1.496
 S00  C5   C6    aromatic  1.387  0.020  1.387
 S00  C7   S8    single    1.798  0.020  1.798
 S00  S8   N9    single    1.655  0.020  1.655
 S00  S8   O12   double    1.457  0.020  1.457
 S00  S8   O13   double    1.456  0.020  1.456
 S00  N9   C10   single    1.450  0.020  1.450
 S00  C10  C11   single    1.528  0.020  1.528
 S00  C10  C14   single    1.532  0.020  1.532
 S00  C11  N21   single    1.340  0.020  1.340
 S00  C11  O31   double    1.224  0.020  1.224
 S00  C14  C15   single    1.529  0.020  1.529
 S00  C15  C16   single    1.530  0.020  1.530
 S00  C15  C20   single    1.528  0.020  1.528
 S00  C16  C17   single    1.525  0.020  1.525
 S00  C17  C18   single    1.524  0.020  1.524
 S00  C18  C19   single    1.524  0.020  1.524
 S00  C19  C20   single    1.526  0.020  1.526
 S00  N21  C22   single    1.450  0.020  1.450
 S00  N21  C25   single    1.461  0.020  1.461
 S00  C22  C23   single    1.535  0.020  1.535
 S00  C22  C26   single    1.525  0.020  1.525
 S00  C23  C24   single    1.524  0.020  1.524
 S00  C24  C25   single    1.524  0.020  1.524
 S00  C26  N27   single    1.344  0.020  1.344
 S00  C26  O30   double    1.219  0.020  1.219
 S00  N27  C28   single    1.440  0.020  1.440
 S00  C28  C29   single    1.509  0.020  1.509
 S00  C29  C32   aromatic  1.390  0.020  1.390
 S00  C29  C33   aromatic  1.393  0.020  1.393
 S00  C32  C36   aromatic  1.387  0.020  1.387
 S00  C33  C34   aromatic  1.384  0.020  1.384
 S00  C34  C35   aromatic  1.393  0.020  1.393
 S00  C35  C36   aromatic  1.393  0.020  1.393
 S00  C35  C37   single    1.488  0.020  1.488
 S00  C37  N38   double    1.278  0.020  1.278
 S00  C37  N39   single    1.366  0.020  1.366
 S00  C1   H1    single    0.930  0.020  1.080
 S00  C2   H2    single    0.930  0.020  1.080
 S00  C3   H3    single    0.930  0.020  1.080
 S00  C5   H5    single    0.930  0.020  1.080
 S00  C6   H6    single    0.930  0.020  1.080
 S00  C7   H7    single    0.970  0.020  1.090
 S00  C7   H7A   single    0.970  0.020  1.090
 S00  N9   HN9   single    0.890  0.020  1.040
 S00  C10  H10   single    0.970  0.020  1.090
 S00  C14  H14   single    0.970  0.020  1.090
 S00  C14  H14A  single    0.970  0.020  1.090
 S00  C15  H15   single    0.970  0.020  1.090
 S00  C16  H16   single    0.970  0.020  1.090
 S00  C16  H16A  single    0.970  0.020  1.090
 S00  C17  H17   single    0.970  0.020  1.090
 S00  C17  H17A  single    0.970  0.020  1.090
 S00  C18  H18   single    0.970  0.020  1.090
 S00  C18  H18A  single    0.970  0.020  1.090
 S00  C19  H19   single    0.970  0.020  1.090
 S00  C19  H19A  single    0.970  0.020  1.090
 S00  C20  H20   single    0.970  0.020  1.090
 S00  C20  H20A  single    0.970  0.020  1.090
 S00  C22  H22   single    0.970  0.020  1.090
 S00  C23  H23   single    0.970  0.020  1.090
 S00  C23  H23A  single    0.970  0.020  1.090
 S00  C24  H24   single    0.970  0.020  1.090
 S00  C24  H24A  single    0.970  0.020  1.090
 S00  C25  H25   single    0.970  0.020  1.090
 S00  C25  H25A  single    0.970  0.020  1.090
 S00  N27  HN27  single    0.860  0.020  1.020
 S00  C28  H28   single    0.970  0.020  1.090
 S00  C28  H28A  single    0.970  0.020  1.090
 S00  C32  H32   single    0.930  0.020  1.080
 S00  C33  H33   single    0.930  0.020  1.080
 S00  C34  H34   single    0.930  0.020  1.080
 S00  C36  H36   single    0.930  0.020  1.080
 S00  N38  HN38  single    0.890  0.020  1.040
 S00  N39  HN39  single    0.890  0.020  1.040
 S00  N39  HN3A  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
 S00  H7A   C7   H7    108.48  3.000
 S00  H7A   C7   C4    112.59  3.000
 S00  H7    C7   C4    112.60  3.000
 S00  H7A   C7   S8    106.52  3.000
 S00  H7    C7   S8    106.47  3.000
 S00  C4    C7   S8    109.83  3.000
 S00  N9    S8   O13   108.49  3.000
 S00  O13   S8   O12   119.53  3.000
 S00  N9    S8   O12   109.06  3.000
 S00  O13   S8   C7    108.21  3.000
 S00  O12   S8   C7    107.84  3.000
 S00  N9    S8   C7    102.36  3.000
 S00  C3    C4   C5    119.32  3.000
 S00  C5    C4   C7    120.23  3.000
 S00  C3    C4   C7    120.43  3.000
 S00  H5    C5   C6    119.90  3.000
 S00  H5    C5   C4    119.73  3.000
 S00  C6    C5   C4    120.37  3.000
 S00  H6    C6   C1    120.09  3.000
 S00  H6    C6   C5    119.86  3.000
 S00  C1    C6   C5    120.05  3.000
 S00  H1    C1   C2    120.09  3.000
 S00  H1    C1   C6    120.08  3.000
 S00  C2    C1   C6    119.83  3.000
 S00  H2    C2   C3    119.86  3.000
 S00  H2    C2   C1    120.06  3.000
 S00  C3    C2   C1    120.09  3.000
 S00  H3    C3   C2    119.80  3.000
 S00  H3    C3   C4    119.86  3.000
 S00  C2    C3   C4    120.34  3.000
 S00  H15   C15  C14   108.36  3.000
 S00  H15   C15  C20   107.92  3.000
 S00  C14   C15  C20   112.70  3.000
 S00  H15   C15  C16   107.88  3.000
 S00  C20   C15  C16   110.55  3.000
 S00  C14   C15  C16   109.29  3.000
 S00  H16A  C16  H16   106.44  3.000
 S00  H16A  C16  C17   110.24  3.000
 S00  H16   C16  C17   109.06  3.000
 S00  H16A  C16  C15   109.68  3.000
 S00  H16   C16  C15   109.00  3.000
 S00  C17   C16  C15   112.24  3.000
 S00  H17A  C17  H17   106.45  3.000
 S00  H17A  C17  C18   109.32  3.000
 S00  H17   C17  C18   110.47  3.000
 S00  H17A  C17  C16   109.33  3.000
 S00  H17   C17  C16   110.00  3.000
 S00  C18   C17  C16   111.15  3.000
 S00  H18A  C18  H18   106.44  3.000
 S00  H18A  C18  C19   110.21  3.000
 S00  H18   C18  C19   109.41  3.000
 S00  H18A  C18  C17   110.34  3.000
 S00  H18   C18  C17   109.36  3.000
 S00  C19   C18  C17   110.96  3.000
 S00  H19A  C19  H19   106.39  3.000
 S00  H19A  C19  C20   109.01  3.000
 S00  H19   C19  C20   109.84  3.000
 S00  H19A  C19  C18   109.22  3.000
 S00  H19   C19  C18   110.46  3.000
 S00  C20   C19  C18   111.76  3.000
 S00  H20A  C20  H20   106.46  3.000
 S00  H20A  C20  C19   109.50  3.000
 S00  H20   C20  C19   108.87  3.000
 S00  H20A  C20  C15   109.30  3.000
 S00  H20   C20  C15   110.49  3.000
 S00  C19   C20  C15   112.06  3.000
 S00  HN9   N9   C10   114.56  3.000
 S00  HN9   N9   S8    111.43  3.000
 S00  C10   N9   S8    118.68  3.000
 S00  H10   C10  C11   110.46  3.000
 S00  H10   C10  C14   108.66  3.000
 S00  C11   C10  C14   109.14  3.000
 S00  H10   C10  N9    108.15  3.000
 S00  C14   C10  N9    109.31  3.000
 S00  C11   C10  N9    111.08  3.000
 S00  H14A  C14  H14   106.11  3.000
 S00  H14A  C14  C10   108.86  3.000
 S00  H14   C14  C10   108.11  3.000
 S00  H14A  C14  C15   109.39  3.000
 S00  H14   C14  C15   108.98  3.000
 S00  C10   C14  C15   115.02  3.000
 S00  N21   C11  O31   121.96  3.000
 S00  O31   C11  C10   120.44  3.000
 S00  N21   C11  C10   117.47  3.000
 S00  C25   N21  C22   113.11  3.000
 S00  C25   N21  C11   127.22  3.000
 S00  C22   N21  C11   119.40  3.000
 S00  H22   C22  C23   110.89  3.000
 S00  H22   C22  C26   110.33  3.000
 S00  C23   C22  C26   111.08  3.000
 S00  H22   C22  N21   110.47  3.000
 S00  C26   C22  N21   110.68  3.000
 S00  C23   C22  N21   103.20  3.000
 S00  N27   C26  O30   124.04  3.000
 S00  O30   C26  C22   121.56  3.000
 S00  N27   C26  C22   114.33  3.000
 S00  H23A  C23  H23   107.40  3.000
 S00  H23A  C23  C24   110.55  3.000
 S00  H23   C23  C24   113.41  3.000
 S00  H23A  C23  C22   108.95  3.000
 S00  H23   C23  C22   112.67  3.000
 S00  C24   C23  C22   103.81  3.000
 S00  H24A  C24  H24   108.03  3.000
 S00  H24A  C24  C25   111.88  3.000
 S00  H24   C24  C25   110.10  3.000
 S00  H24A  C24  C23   112.77  3.000
 S00  H24   C24  C23   110.59  3.000
 S00  C25   C24  C23   103.44  3.000
 S00  H25A  C25  H25   108.08  3.000
 S00  H25A  C25  C24   111.77  3.000
 S00  H25   C25  C24   111.16  3.000
 S00  H25A  C25  N21   111.62  3.000
 S00  H25   C25  N21   110.71  3.000
 S00  C24   C25  N21   103.51  3.000
 S00  HN27  N27  C28   117.28  3.000
 S00  HN27  N27  C26   118.61  3.000
 S00  C28   N27  C26   124.07  3.000
 S00  H28A  C28  H28   106.52  3.000
 S00  H28A  C28  C29   109.51  3.000
 S00  H28   C28  C29   109.45  3.000
 S00  H28A  C28  N27   109.07  3.000
 S00  H28   C28  N27   108.04  3.000
 S00  C29   C28  N27   113.97  3.000
 S00  C32   C29  C33   118.40  3.000
 S00  C33   C29  C28   119.68  3.000
 S00  C32   C29  C28   121.90  3.000
 S00  H33   C33  C34   119.37  3.000
 S00  H33   C33  C29   119.64  3.000
 S00  C34   C33  C29   120.99  3.000
 S00  H34   C34  C35   119.44  3.000
 S00  H34   C34  C33   119.94  3.000
 S00  C35   C34  C33   120.62  3.000
 S00  C36   C35  C37   121.94  3.000
 S00  C37   C35  C34   119.59  3.000
 S00  C36   C35  C34   118.46  3.000
 S00  N39   C37  N38   126.09  3.000
 S00  N39   C37  C35   115.26  3.000
 S00  N38   C37  C35   118.60  3.000
 S00  HN38  N38  C37   111.15  3.000
 S00  HN3A  N39  HN39  113.34  3.000
 S00  HN3A  N39  C37   117.19  3.000
 S00  HN39  N39  C37   118.23  3.000
 S00  H36   C36  C32   118.64  3.000
 S00  H36   C36  C35   120.59  3.000
 S00  C32   C36  C35   120.76  3.000
 S00  H32   C32  C36   118.86  3.000
 S00  H32   C32  C29   120.36  3.000
 S00  C36   C32  C29   120.77  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
 S00  CONST_01  C1    C2   C3   C4      0.00   0.0  0
 S00  CONST_02  C1    C6   C5   C4      0.00   0.0  0
 S00  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 S00  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 S00  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 S00  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 S00  CONST_07  C35   C36  C32  C29     0.00   0.0  0
 S00  CONST_08  C35   C34  C33  C29     0.00   0.0  0
 S00  CONST_09  C36   C32  C29  C33     0.00   0.0  0
 S00  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 S00  CONST_11  C32   C29  C33  C34     0.00   0.0  0
 S00  CONST_12  C32   C36  C35  C34     0.00   0.0  0
 S00  CONST_13  C2    C3   C4   C7    180.00   0.0  0
 S00  CONST_14  C6    C5   C4   C7    180.00   0.0  0
 S00  CONST_15  C36   C32  C29  C28   180.00   0.0  0
 S00  CONST_16  C34   C33  C29  C28   180.00   0.0  0
 S00  CONST_17  C37   C35  C34  C33   180.00   0.0  0
 S00  CONST_18  C32   C36  C35  C37   180.00   0.0  0
 S00  CONST_19  H2    C2   C3   C4    180.00   0.0  0
 S00  CONST_20  H6    C6   C5   C4    180.00   0.0  0
 S00  CONST_21  H3    C3   C4   C5    180.00   0.0  0
 S00  CONST_22  H1    C1   C6   C5    180.00   0.0  0
 S00  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 S00  CONST_24  H36   C36  C32  C29   180.00   0.0  0
 S00  CONST_25  H34   C34  C33  C29   180.00   0.0  0
 S00  CONST_26  H32   C32  C29  C33   180.00   0.0  0
 S00  CONST_27  H33   C33  C34  C35   180.00   0.0  0
 S00  CONST_28  C22   N21  C11  C10   180.00   0.0  0
 S00  CONST_29  C25   N21  C11  C10     0.00   0.0  0
 S00  CONST_30  C22   N21  C11  O31     0.00   0.0  0
 S00  CONST_31  C25   N21  C11  O31   180.00   0.0  0
 S00  CONST_32  C28   N27  C26  C22   180.00   0.0  0
 S00  CONST_33  HN27  N27  C26  C22     0.00   0.0  0
 S00  CONST_34  HN38  N38  C37  C35   180.00   0.0  0
 S00  CONST_36  HN3A  N39  C37  C35   180.00   0.0  0
 S00  CONST_37  C28   N27  C26  O30     0.00   0.0  0
 S00  Var_01    C18   C17  C16  C15    55.61  30.0  1
 S00  Var_02    C18   C19  C20  C15   -54.72  30.0  1
 S00  Var_03    C19   C18  C17  C16   -55.32  30.0  1
 S00  Var_04    C20   C19  C18  C17    55.08  30.0  1
 S00  Var_05    C23   C24  C25  N21    29.43  30.0  1
 S00  Var_06    C24   C25  N21  C22   -11.81  30.0  1
 S00  Var_07    C25   C24  C23  C22   -36.26  30.0  1
 S00  Var_08    C3    C4   C7   S8     90.41  30.0  3
 S00  Var_09    C32   C29  C28  N27    34.25  30.0  2
 S00  Var_10    N38   C37  C35  C34    25.99  30.0  2
 S00  Var_11    N9    S8   C7   C4   -177.94  30.0  3
 S00  Var_12    C29   C28  N27  C26  -108.20  30.0  3
 S00  Var_13    C10   N9   S8   C7    108.53  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
 S00  chir_01  C15  C14  C16  C20  positiv
 S00  chir_02  C10  N9   C11  C14  negativ
 S00  chir_03  C22  N21  C26  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
 S00  plan-1  C7    0.020
 S00  plan-1  C4    0.020
 S00  plan-1  C5    0.020
 S00  plan-1  C6    0.020
 S00  plan-1  C1    0.020
 S00  plan-1  C2    0.020
 S00  plan-1  C3    0.020
 S00  plan-1  H5    0.020
 S00  plan-1  H6    0.020
 S00  plan-1  H1    0.020
 S00  plan-1  H2    0.020
 S00  plan-1  H3    0.020
 S00  plan-2  C10   0.020
 S00  plan-2  C11   0.020
 S00  plan-2  O31   0.020
 S00  plan-2  N21   0.020
 S00  plan-2  C22   0.020
 S00  plan-2  C25   0.020
 S00  plan-3  C28   0.020
 S00  plan-3  C29   0.020
 S00  plan-3  C33   0.020
 S00  plan-3  C34   0.020
 S00  plan-3  C35   0.020
 S00  plan-3  C37   0.020
 S00  plan-3  C36   0.020
 S00  plan-3  C32   0.020
 S00  plan-3  H33   0.020
 S00  plan-3  H34   0.020
 S00  plan-3  H36   0.020
 S00  plan-3  H32   0.020
 S00  plan-4  C22   0.020
 S00  plan-4  C26   0.020
 S00  plan-4  O30   0.020
 S00  plan-4  N27   0.020
 S00  plan-4  C28   0.020
 S00  plan-4  HN27  0.020
 S00  plan-5  C35   0.020
 S00  plan-5  C37   0.020
 S00  plan-5  N38   0.020
 S00  plan-5  N39   0.020
 S00  plan-5  HN38  0.020
 S00  plan-5  HN39  0.020
 S00  plan-5  HN3A  0.020

