# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:25:31 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4
#
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
 VS1  VS1  Nalpha-(morpholin-4-ylcarbonyl)-N-{(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-L-phenylalaninamide  ligand  77  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VS1
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
 VS1  N1    N  NH1   0  -0.683   0.8795   0.5665  -2.2497
 VS1  C3    C  CH1   0  -0.208   0.5870  -0.2264  -1.0880
 VS1  C12   C  CH2   0  -0.535   1.8587  -0.5138  -0.2582
 VS1  C14   C  CR6   0   0.148   2.9166  -1.1669  -1.0973
 VS1  C15   C  CR16  0  -0.309   3.8848  -0.4004  -1.7399
 VS1  C16   C  CR16  0  -0.237   4.8170  -0.9912  -2.5828
 VS1  C17   C  CR16  0  -0.270   4.7975  -2.3641  -2.7864
 VS1  C18   C  CR16  0  -0.241   3.8421  -3.1400  -2.1416
 VS1  C19   C  CR16  0  -0.293   2.9080  -2.5432  -1.3075
 VS1  C11   C  C     0   0.564  -0.4106   0.5193  -0.2088
 VS1  N20   N  NH1   0  -0.635  -1.3078  -0.2614   0.4121
 VS1  C21   C  CH1   0  -0.103  -2.3062   0.2155   1.3494
 VS1  C23   C  CH2   0  -0.419  -3.6900  -0.3049   0.9696
 VS1  C24   C  CH2   0  -0.510  -4.1432   0.1383  -0.4210
 VS1  C29   C  CR6   0   0.136  -5.5271  -0.3611  -0.7301
 VS1  C30   C  CR16  0  -0.311  -6.6506   0.3810  -0.3716
 VS1  C31   C  CR16  0  -0.240  -7.9302  -0.1013  -0.6127
 VS1  C32   C  CR16  0  -0.274  -8.1062  -1.3398  -1.2166
 VS1  C33   C  CR16  0  -0.240  -6.9941  -2.0882  -1.5802
 VS1  C34   C  CR16  0  -0.311  -5.7167  -1.6008  -1.3375
 VS1  S26   S  S     0   1.216  -0.2160  -0.0532   4.8918
 VS1  C35   C  CR6   0  -0.166   1.4324   0.5633   5.1104
 VS1  C36   C  CR16  0  -0.234   1.6159   1.8540   5.5876
 VS1  C37   C  CR16  0  -0.241   2.9085   2.3354   5.7341
 VS1  C38   C  CR16  0  -0.234   3.9928   1.5332   5.4035
 VS1  C39   C  CR16  0  -0.241   3.7936   0.2434   4.9275
 VS1  C40   C  CR16  0  -0.235   2.5072  -0.2522   4.7796
 VS1  O36   O  OS    0  -0.668  -1.1188   0.7200   5.7433
 VS1  O35   O  OS    0  -0.669  -0.1919  -1.5081   5.0372
 VS1  O13   O  O     0  -0.486  -0.3383   1.7304  -0.0636
 VS1  C2    C  C     0   0.764   1.0085   0.0080  -3.4849
 VS1  O10   O  O     0  -0.534   0.6348  -1.1357  -3.7149
 VS1  N4    N  NT    0  -0.512   1.5218   0.8102  -4.4732
 VS1  C5    C  CH2   0  -0.306   1.8758   0.1704  -5.7311
 VS1  C6    C  CH2   0  -0.192   1.8421   1.1815  -6.8589
 VS1  O7    O  O2    0  -0.481   2.6715   2.2901  -6.5935
 VS1  C8    C  CH2   0  -0.179   2.2610   2.9359  -5.4131
 VS1  C9    C  CH2   0  -0.339   2.2992   2.0103  -4.2089
 VS1  C22   C  CH2   0  -0.417  -1.9520  -0.1807   2.7850
 VS1  H1    H  HNH1  0   0.394   1.2347   1.4887  -2.0644
 VS1  H31   H  HCH1  0   0.288   0.1625  -1.1723  -1.4234
 VS1  H121  H  HCH2  0   0.263   2.2299   0.4269   0.1574
 VS1  H122  H  HCH2  0   0.262   1.5897  -1.1539   0.5859
 VS1  H151  H  HCR6  0   0.246   3.9127   0.6709  -1.5779
 VS1  H161  H  HCR6  0   0.251   5.5602  -0.3786  -3.0770
 VS1  H171  H  HCR6  0   0.252   5.5258  -2.8292  -3.4384
 VS1  H181  H  HCR6  0   0.252   3.8240  -4.2121  -2.2912
 VS1  H191  H  HCR6  0   0.244   2.1609  -3.1548  -0.8142
 VS1  H2    H  HNH1  0   0.404  -1.2967  -1.2518   0.2177
 VS1  H211  H  HCH1  0   0.263  -2.3118   1.3048   1.2800
 VS1  H231  H  HCH2  0   0.237  -3.7034  -1.3984   1.0313
 VS1  H232  H  HCH2  0   0.248  -4.4041   0.0538   1.7152
 VS1  H241  H  HCH2  0   0.244  -4.1189   1.2299  -0.4785
 VS1  H242  H  HCH2  0   0.245  -3.4426  -0.2334  -1.1719
 VS1  H301  H  HCR6  0   0.245  -6.5225   1.3495   0.0992
 VS1  H311  H  HCR6  0   0.252  -8.7914   0.4916  -0.3314
 VS1  H321  H  HCR6  0   0.253  -9.1026  -1.7177  -1.4055
 VS1  H331  H  HCR6  0   0.253  -7.1217  -3.0517  -2.0574
 VS1  H341  H  HCR6  0   0.245  -4.8537  -2.1900  -1.6275
 VS1  H251  H  HCH2  0   0.291   0.2131  -0.1289   2.5892
 VS1  H252  H  HCH2  0   0.306  -0.4985   1.4186   3.0797
 VS1  H361  H  HCR6  0   0.284   0.7707   2.4771   5.8473
 VS1  H372  H  HCR6  0   0.275   3.0680   3.3370   6.1097
 VS1  H381  H  HCR6  0   0.274   4.9986   1.9139   5.5206
 VS1  H391  H  HCR6  0   0.275   4.6404  -0.3806   4.6757
 VS1  H401  H  HCR6  0   0.286   2.3528  -1.2603   4.4182
 VS1  H51   H  HCH2  0   0.228   2.8752  -0.2793  -5.6623
 VS1  H52   H  HCH2  0   0.263   1.1707  -0.6264  -5.9534
 VS1  H61   H  HCH2  0   0.243   2.1992   0.7156  -7.7779
 VS1  H62   H  HCH2  0   0.207   0.8065   1.5096  -7.0264
 VS1  H81   H  HCH2  0   0.247   2.9354   3.7756  -5.2416
 VS1  H82   H  HCH2  0   0.209   1.2432   3.3348  -5.5261
 VS1  H91   H  HCH2  0   0.257   1.8926   2.5800  -3.3745
 VS1  H92   H  HCH2  0   0.239   3.3367   1.7525  -3.9616
 VS1  H221  H  HCH2  0   0.263  -2.7137   0.2339   3.4481
 VS1  H222  H  HCH2  0   0.256  -1.9870  -1.2681   2.8848
 VS1  C25   C  CH2   0  -0.618  -0.5773   0.3346   3.1815

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
 VS1  N1   C3    single    1.437  0.020  1.437
 VS1  N1   C2    single    1.362  0.020  1.362
 VS1  N1   H1    single    0.860  0.020  1.020
 VS1  C3   C12   single    1.545  0.020  1.545
 VS1  C3   C11   single    1.525  0.020  1.525
 VS1  C3   H31   single    0.970  0.020  1.090
 VS1  C12  C14   single    1.500  0.020  1.500
 VS1  C12  H121  single    0.970  0.020  1.090
 VS1  C12  H122  single    0.970  0.020  1.090
 VS1  C14  C15   aromatic  1.392  0.020  1.392
 VS1  C14  C19   aromatic  1.392  0.020  1.392
 VS1  C15  C16   aromatic  1.389  0.020  1.389
 VS1  C15  H151  single    0.930  0.020  1.080
 VS1  C16  C17   aromatic  1.388  0.020  1.388
 VS1  C16  H161  single    0.930  0.020  1.080
 VS1  C17  C18   aromatic  1.389  0.020  1.389
 VS1  C17  H171  single    0.930  0.020  1.080
 VS1  C18  C19   aromatic  1.387  0.020  1.387
 VS1  C18  H181  single    0.930  0.020  1.080
 VS1  C19  H191  single    0.930  0.020  1.080
 VS1  C11  N20   single    1.342  0.020  1.342
 VS1  C11  O13   double    1.222  0.020  1.222
 VS1  N20  C21   single    1.450  0.020  1.450
 VS1  N20  H2    single    0.860  0.020  1.020
 VS1  C21  C23   single    1.526  0.020  1.526
 VS1  C21  C22   single    1.531  0.020  1.531
 VS1  C21  H211  single    0.970  0.020  1.090
 VS1  C23  C24   single    1.528  0.020  1.528
 VS1  C23  H231  single    0.970  0.020  1.090
 VS1  C23  H232  single    0.970  0.020  1.090
 VS1  C24  C29   single    1.503  0.020  1.503
 VS1  C24  H241  single    0.970  0.020  1.090
 VS1  C24  H242  single    0.970  0.020  1.090
 VS1  C29  C30   aromatic  1.393  0.020  1.393
 VS1  C29  C34   aromatic  1.393  0.020  1.393
 VS1  C30  C31   aromatic  1.389  0.020  1.389
 VS1  C30  H301  single    0.930  0.020  1.080
 VS1  C31  C32   aromatic  1.389  0.020  1.389
 VS1  C31  H311  single    0.930  0.020  1.080
 VS1  C32  C33   aromatic  1.389  0.020  1.389
 VS1  C32  H321  single    0.930  0.020  1.080
 VS1  C33  C34   aromatic  1.389  0.020  1.389
 VS1  C33  H331  single    0.930  0.020  1.080
 VS1  C34  H341  single    0.930  0.020  1.080
 VS1  C25  S26   single    1.791  0.020  1.791
 VS1  C25  C22   single    1.521  0.020  1.521
 VS1  C25  H251  single    0.970  0.020  1.090
 VS1  C25  H252  single    0.970  0.020  1.090
 VS1  S26  C35   single    1.773  0.020  1.773
 VS1  S26  O36   double    1.462  0.020  1.462
 VS1  S26  O35   double    1.462  0.020  1.462
 VS1  C35  C36   aromatic  1.388  0.020  1.388
 VS1  C35  C40   aromatic  1.389  0.020  1.389
 VS1  C36  C37   aromatic  1.387  0.020  1.387
 VS1  C36  H361  single    0.930  0.020  1.080
 VS1  C37  C38   aromatic  1.389  0.020  1.389
 VS1  C37  H372  single    0.930  0.020  1.080
 VS1  C38  C39   aromatic  1.389  0.020  1.389
 VS1  C38  H381  single    0.930  0.020  1.080
 VS1  C39  C40   aromatic  1.387  0.020  1.387
 VS1  C39  H391  single    0.930  0.020  1.080
 VS1  C40  H401  single    0.930  0.020  1.080
 VS1  C2   O10   double    1.225  0.020  1.225
 VS1  C2   N4    single    1.372  0.020  1.372
 VS1  N4   C5    single    1.455  0.020  1.455
 VS1  N4   C9    single    1.454  0.020  1.454
 VS1  C5   C6    single    1.515  0.020  1.515
 VS1  C5   H51   single    0.970  0.020  1.090
 VS1  C5   H52   single    0.970  0.020  1.090
 VS1  C6   O7    single    1.410  0.020  1.410
 VS1  C6   H61   single    0.970  0.020  1.090
 VS1  C6   H62   single    0.970  0.020  1.090
 VS1  O7   C8    single    1.407  0.020  1.407
 VS1  C8   C9    single    1.519  0.020  1.519
 VS1  C8   H81   single    0.970  0.020  1.090
 VS1  C8   H82   single    0.970  0.020  1.090
 VS1  C9   H91   single    0.970  0.020  1.090
 VS1  C9   H92   single    0.970  0.020  1.090
 VS1  C22  H221  single    0.970  0.020  1.090
 VS1  C22  H222  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
 VS1  H1    N1   C2    120.65  3.000
 VS1  H1    N1   C3    115.41  3.000
 VS1  C2    N1   C3    121.77  3.000
 VS1  H31   C3   C11   110.32  3.000
 VS1  H31   C3   C12   108.93  3.000
 VS1  C11   C3   C12   108.65  3.000
 VS1  H31   C3   N1    108.03  3.000
 VS1  C11   C3   N1    109.24  3.000
 VS1  C12   C3   N1    111.67  3.000
 VS1  H122  C12  H121  107.09  3.000
 VS1  H122  C12  C14   110.52  3.000
 VS1  H121  C12  C14   110.35  3.000
 VS1  H122  C12  C3    108.73  3.000
 VS1  H121  C12  C3    108.87  3.000
 VS1  C14   C12  C3    111.16  3.000
 VS1  C19   C14  C15   118.61  3.000
 VS1  C19   C14  C12   120.70  3.000
 VS1  C15   C14  C12   120.60  3.000
 VS1  H151  C15  C16   119.60  3.000
 VS1  H151  C15  C14   119.54  3.000
 VS1  C16   C15  C14   120.85  3.000
 VS1  H161  C16  C17   120.16  3.000
 VS1  H161  C16  C15   119.82  3.000
 VS1  C17   C16  C15   120.03  3.000
 VS1  H171  C17  C18   120.14  3.000
 VS1  H171  C17  C16   120.26  3.000
 VS1  C18   C17  C16   119.60  3.000
 VS1  H181  C18  C19   119.85  3.000
 VS1  H181  C18  C17   120.02  3.000
 VS1  C19   C18  C17   120.12  3.000
 VS1  H191  C19  C18   119.67  3.000
 VS1  H191  C19  C14   119.55  3.000
 VS1  C18   C19  C14   120.79  3.000
 VS1  O13   C11  N20   124.15  3.000
 VS1  O13   C11  C3    120.97  3.000
 VS1  N20   C11  C3    114.83  3.000
 VS1  H2    N20  C21   117.06  3.000
 VS1  H2    N20  C11   118.32  3.000
 VS1  C21   N20  C11   124.62  3.000
 VS1  H211  C21  C22   108.60  3.000
 VS1  H211  C21  C23   108.65  3.000
 VS1  C22   C21  C23   110.78  3.000
 VS1  H211  C21  N20   106.90  3.000
 VS1  C22   C21  N20   111.21  3.000
 VS1  C23   C21  N20   110.56  3.000
 VS1  H232  C23  H231  106.34  3.000
 VS1  H232  C23  C24   109.38  3.000
 VS1  H231  C23  C24   109.70  3.000
 VS1  H232  C23  C21   108.10  3.000
 VS1  H231  C23  C21   109.72  3.000
 VS1  C24   C23  C21   113.35  3.000
 VS1  H242  C24  H241  106.81  3.000
 VS1  H242  C24  C29   109.64  3.000
 VS1  H241  C24  C29   109.96  3.000
 VS1  H242  C24  C23   109.67  3.000
 VS1  H241  C24  C23   109.31  3.000
 VS1  C29   C24  C23   111.33  3.000
 VS1  C34   C29  C30   118.44  3.000
 VS1  C34   C29  C24   120.69  3.000
 VS1  C30   C29  C24   120.82  3.000
 VS1  H301  C30  C31   119.63  3.000
 VS1  H301  C30  C29   119.48  3.000
 VS1  C31   C30  C29   120.89  3.000
 VS1  H311  C31  C32   120.03  3.000
 VS1  H311  C31  C30   119.84  3.000
 VS1  C32   C31  C30   120.13  3.000
 VS1  H321  C32  C33   120.22  3.000
 VS1  H321  C32  C31   120.25  3.000
 VS1  C33   C32  C31   119.53  3.000
 VS1  H331  C33  C34   119.86  3.000
 VS1  H331  C33  C32   120.03  3.000
 VS1  C34   C33  C32   120.11  3.000
 VS1  H341  C34  C33   119.64  3.000
 VS1  H341  C34  C29   119.45  3.000
 VS1  C33   C34  C29   120.91  3.000
 VS1  O35   S26  O36   118.58  3.000
 VS1  O35   S26  C35   108.56  3.000
 VS1  O36   S26  C35   108.56  3.000
 VS1  O35   S26  C25   108.28  3.000
 VS1  O36   S26  C25   108.49  3.000
 VS1  C35   S26  C25   103.30  3.000
 VS1  C40   C35  C36   121.70  3.000
 VS1  C40   C35  S26   119.06  3.000
 VS1  C36   C35  S26   119.24  3.000
 VS1  H361  C36  C37   120.19  3.000
 VS1  H361  C36  C35   120.98  3.000
 VS1  C37   C36  C35   118.83  3.000
 VS1  H372  C37  C38   120.16  3.000
 VS1  H372  C37  C36   119.71  3.000
 VS1  C38   C37  C36   120.13  3.000
 VS1  H381  C38  C39   119.81  3.000
 VS1  H381  C38  C37   119.79  3.000
 VS1  C39   C38  C37   120.39  3.000
 VS1  H391  C39  C40   119.69  3.000
 VS1  H391  C39  C38   120.21  3.000
 VS1  C40   C39  C38   120.10  3.000
 VS1  H401  C40  C39   120.07  3.000
 VS1  H401  C40  C35   121.07  3.000
 VS1  C39   C40  C35   118.86  3.000
 VS1  N4    C2   O10   121.64  3.000
 VS1  N4    C2   N1    116.67  3.000
 VS1  O10   C2   N1    121.63  3.000
 VS1  C9    N4   C5    112.95  3.000
 VS1  C9    N4   C2    123.47  3.000
 VS1  C5    N4   C2    117.16  3.000
 VS1  H52   C5   H51   107.64  3.000
 VS1  H52   C5   C6    108.82  3.000
 VS1  H51   C5   C6    109.89  3.000
 VS1  H52   C5   N4    109.96  3.000
 VS1  H51   C5   N4    110.32  3.000
 VS1  C6    C5   N4    110.16  3.000
 VS1  H62   C6   H61   107.91  3.000
 VS1  H62   C6   O7    110.39  3.000
 VS1  H61   C6   O7    107.57  3.000
 VS1  H62   C6   C5    109.49  3.000
 VS1  H61   C6   C5    109.56  3.000
 VS1  O7    C6   C5    111.81  3.000
 VS1  C8    O7   C6    110.32  3.000
 VS1  H82   C8   H81   108.03  3.000
 VS1  H82   C8   C9    109.01  3.000
 VS1  H81   C8   C9    109.20  3.000
 VS1  H82   C8   O7    110.53  3.000
 VS1  H81   C8   O7    107.76  3.000
 VS1  C9    C8   O7    112.21  3.000
 VS1  H92   C9   H91   107.65  3.000
 VS1  H92   C9   C8    110.21  3.000
 VS1  H91   C9   C8    106.21  3.000
 VS1  H92   C9   N4    110.64  3.000
 VS1  H91   C9   N4    111.80  3.000
 VS1  C8    C9   N4    110.20  3.000
 VS1  H222  C22  H221  107.47  3.000
 VS1  H222  C22  C25   110.02  3.000
 VS1  H221  C22  C25   110.11  3.000
 VS1  H222  C22  C21   109.62  3.000
 VS1  H221  C22  C21   108.05  3.000
 VS1  C25   C22  C21   111.47  3.000
 VS1  H252  C25  H251  108.60  3.000
 VS1  H252  C25  C22   112.17  3.000
 VS1  H251  C25  C22   111.68  3.000
 VS1  H252  C25  S26   106.83  3.000
 VS1  H251  C25  S26   106.28  3.000
 VS1  C22   C25  S26   110.98  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
 VS1  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 VS1  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 VS1  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 VS1  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 VS1  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 VS1  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 VS1  CONST_07  C32   C31  C30  C29     0.00   0.0  0
 VS1  CONST_08  C32   C33  C34  C29     0.00   0.0  0
 VS1  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 VS1  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 VS1  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 VS1  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 VS1  CONST_13  C38   C37  C36  C35     0.00   0.0  0
 VS1  CONST_14  C38   C39  C40  C35     0.00   0.0  0
 VS1  CONST_15  C39   C40  C35  C36     0.00   0.0  0
 VS1  CONST_16  C39   C38  C37  C36     0.00   0.0  0
 VS1  CONST_17  C40   C35  C36  C37     0.00   0.0  0
 VS1  CONST_18  C40   C39  C38  C37     0.00   0.0  0
 VS1  CONST_19  C16   C15  C14  C12   180.00   0.0  0
 VS1  CONST_20  C18   C19  C14  C12   180.00   0.0  0
 VS1  CONST_21  C31   C30  C29  C24   180.00   0.0  0
 VS1  CONST_22  C33   C34  C29  C24   180.00   0.0  0
 VS1  CONST_23  C37   C36  C35  S26   180.00   0.0  0
 VS1  CONST_24  C39   C40  C35  S26   180.00   0.0  0
 VS1  CONST_25  H161  C16  C15  C14   180.00   0.0  0
 VS1  CONST_26  H181  C18  C19  C14   180.00   0.0  0
 VS1  CONST_27  H191  C19  C14  C15   180.00   0.0  0
 VS1  CONST_28  H171  C17  C16  C15   180.00   0.0  0
 VS1  CONST_29  H151  C15  C16  C17   180.00   0.0  0
 VS1  CONST_30  H311  C31  C30  C29   180.00   0.0  0
 VS1  CONST_31  H331  C33  C34  C29   180.00   0.0  0
 VS1  CONST_32  H341  C34  C29  C30   180.00   0.0  0
 VS1  CONST_33  H321  C32  C31  C30   180.00   0.0  0
 VS1  CONST_34  H301  C30  C31  C32   180.00   0.0  0
 VS1  CONST_35  H372  C37  C36  C35   180.00   0.0  0
 VS1  CONST_36  H391  C39  C40  C35   180.00   0.0  0
 VS1  CONST_37  H401  C40  C35  C36   180.00   0.0  0
 VS1  CONST_38  H381  C38  C37  C36   180.00   0.0  0
 VS1  CONST_39  H361  C36  C37  C38   180.00   0.0  0
 VS1  CONST_40  C5    N4   C2   O10     0.00   0.0  0
 VS1  CONST_42  C5    N4   C2   N1    180.00   0.0  0
 VS1  CONST_44  N4    C2   N1   C3    180.00   0.0  0
 VS1  CONST_45  H1    N1   C2   N4      0.00   0.0  0
 VS1  CONST_46  O10   C2   N1   C3      0.00   0.0  0
 VS1  CONST_47  C21   N20  C11  C3    180.00   0.0  0
 VS1  CONST_48  O13   C11  N20  C21     0.00   0.0  0
 VS1  CONST_49  H2    N20  C11  C3      0.00   0.0  0
 VS1  Var_01    O7    C6   C5   N4     55.52  30.0  1
 VS1  Var_02    O7    C8   C9   N4    -54.39  30.0  1
 VS1  Var_03    C8    C9   N4   C5     50.83  30.0  1
 VS1  Var_04    C9    N4   C5   C6    -51.51  30.0  1
 VS1  Var_05    C9    C8   O7   C6     59.06  30.0  1
 VS1  Var_06    C15   C14  C12  C3     92.73  30.0  2
 VS1  Var_07    C30   C29  C24  C23    88.07  30.0  2
 VS1  Var_08    C36   C35  S26  C25    92.79  30.0  2
 VS1  Var_09    C29   C24  C23  C21  -178.15  30.0  3
 VS1  Var_10    C22   C25  S26  C35   177.55  30.0  1
 VS1  Var_11    S26   C25  C22  C21   176.70  30.0  1

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
 VS1  chir_01  C3   N1   C12  C11  negativ
 VS1  chir_02  C21  N20  C23  C22  negativ

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
 VS1  plan-1  C12   0.020
 VS1  plan-1  C14   0.020
 VS1  plan-1  C15   0.020
 VS1  plan-1  C16   0.020
 VS1  plan-1  C17   0.020
 VS1  plan-1  C18   0.020
 VS1  plan-1  C19   0.020
 VS1  plan-1  H151  0.020
 VS1  plan-1  H161  0.020
 VS1  plan-1  H171  0.020
 VS1  plan-1  H181  0.020
 VS1  plan-1  H191  0.020
 VS1  plan-2  C24   0.020
 VS1  plan-2  C29   0.020
 VS1  plan-2  C30   0.020
 VS1  plan-2  C31   0.020
 VS1  plan-2  C32   0.020
 VS1  plan-2  C33   0.020
 VS1  plan-2  C34   0.020
 VS1  plan-2  H301  0.020
 VS1  plan-2  H311  0.020
 VS1  plan-2  H321  0.020
 VS1  plan-2  H331  0.020
 VS1  plan-2  H341  0.020
 VS1  plan-3  S26   0.020
 VS1  plan-3  C35   0.020
 VS1  plan-3  C36   0.020
 VS1  plan-3  C37   0.020
 VS1  plan-3  C38   0.020
 VS1  plan-3  C39   0.020
 VS1  plan-3  C40   0.020
 VS1  plan-3  H361  0.020
 VS1  plan-3  H372  0.020
 VS1  plan-3  H381  0.020
 VS1  plan-3  H391  0.020
 VS1  plan-3  H401  0.020
 VS1  plan-4  C3    0.020
 VS1  plan-4  C11   0.020
 VS1  plan-4  N20   0.020
 VS1  plan-4  C21   0.020
 VS1  plan-4  O13   0.020
 VS1  plan-4  H2    0.020
 VS1  plan-5  N1    0.020
 VS1  plan-5  C3    0.020
 VS1  plan-5  C2    0.020
 VS1  plan-5  O10   0.020
 VS1  plan-5  N4    0.020
 VS1  plan-5  C5    0.020
 VS1  plan-5  C9    0.020
 VS1  plan-5  H1    0.020

