# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 07:21:29 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Oc3ccccc3)OCc4ccccc4
#
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
 VSC  VSC  'phenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenylpentane-1-sulfonate'  peptide  79  43  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_VSC
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
 VSC  C22   C  C     0   0.774  -3.3553  -0.2102   0.2941
 VSC  O23   O  O     0  -0.505  -3.6866   0.1341   1.4077
 VSC  O24   O  O2    0  -0.480  -4.2079  -0.6387  -0.6419
 VSC  C25   C  CH2   0  -0.238  -5.5746  -0.7926  -0.2498
 VSC  C26   C  CR6   0   0.077  -6.2791  -1.4861  -1.3762
 VSC  C31   C  CR16  0  -0.303  -7.2364  -0.8223  -2.1338
 VSC  C30   C  CR16  0  -0.240  -7.8877  -1.4712  -3.1766
 VSC  C29   C  CR16  0  -0.263  -7.5781  -2.7904  -3.4733
 VSC  C28   C  CR16  0  -0.244  -6.6183  -3.4605  -2.7221
 VSC  C27   C  CR16  0  -0.280  -5.9746  -2.8120  -1.6797
 VSC  N21   N  NH1   0  -0.658  -2.0956  -0.1888  -0.1908
 VSC  C13   C  CH1   0  -0.205  -0.9532  -0.0289   0.6652
 VSC  C11   C  C     0   0.558   0.1294   0.7310  -0.0919
 VSC  O12   O  O     0  -0.479   0.2777   0.5761  -1.2941
 VSC  C14   C  CH2   0  -0.544  -0.3685  -1.3915   1.1071
 VSC  C15   C  CR6   0   0.141  -1.4192  -2.2695   1.7208
 VSC  C16   C  CR16  0  -0.308  -2.1526  -3.1560   0.9364
 VSC  C20   C  CR16  0  -0.287  -1.7277  -2.1637   3.0742
 VSC  C17   C  CR16  0  -0.240  -3.1802  -3.9099   1.4879
 VSC  C19   C  CR16  0  -0.243  -2.7483  -2.9198   3.6311
 VSC  C18   C  CR16  0  -0.266  -3.4834  -3.7916   2.8372
 VSC  C1    C  CH2   0  -0.422   2.0812   3.6551   0.6589
 VSC  C9    C  CH1   0  -0.106   2.0904   2.2042   0.1897
 VSC  C32   C  CH2   0  -0.424   3.3825   1.5029   0.6197
 VSC  C33   C  CH2   0  -0.656   3.3627   0.0345   0.2130
 VSC  S34   S  S     0   1.435   4.9573  -0.7187   0.4629
 VSC  O37   O  OS    0  -0.629   5.8980  -0.2049  -0.5097
 VSC  O36   O  OS    0  -0.632   5.2974  -0.7179   1.8669
 VSC  O35   O  OC2   0  -0.595   4.6611  -2.2884   0.1469
 VSC  N10   N  NH1   0  -0.636   0.9198   1.4983   0.6746
 VSC  C3    C  CR6   0   0.137   0.9179   5.8745   0.6131
 VSC  C4    C  CR16  0  -0.310   1.6409   6.8284  -0.1010
 VSC  C5    C  CR16  0  -0.239   1.7229   8.1411   0.3434
 VSC  C6    C  CR16  0  -0.274   1.0804   8.5225   1.5146
 VSC  C7    C  CR16  0  -0.240   0.3563   7.5815   2.2347
 VSC  C8    C  CR16  0  -0.314   0.2774   6.2695   1.7853
 VSC  C36   C  CR6   0   0.314   4.4667  -2.6948  -1.1667
 VSC  C37   C  CR16  0  -0.287   5.5615  -2.9476  -1.9774
 VSC  C38   C  CR16  0  -0.254   5.3447  -3.4040  -3.2700
 VSC  C39   C  CR16  0  -0.247   4.0524  -3.5990  -3.7402
 VSC  C40   C  CR16  0  -0.253   2.9677  -3.3448  -2.9116
 VSC  C41   C  CR16  0  -0.298   3.1700  -2.8896  -1.6161
 VSC  H251  H  HCH2  0   0.246  -5.6322  -1.3873   0.6650
 VSC  H252  H  HCH2  0   0.250  -6.0267   0.1811  -0.0479
 VSC  H311  H  HCR6  0   0.256  -7.4780   0.2095  -1.9082
 VSC  H301  H  HCR6  0   0.258  -8.6333  -0.9428  -3.7563
 VSC  H291  H  HCR6  0   0.258  -8.0825  -3.2986  -4.2848
 VSC  H281  H  HCR6  0   0.259  -6.3754  -4.4907  -2.9478
 VSC  H271  H  HCR6  0   0.250  -5.2330  -3.3434  -1.0938
 VSC  H21   H  HNH1  0   0.396  -1.9289  -0.5534  -1.1168
 VSC  H131  H  HCH1  0   0.293  -1.2637   0.5287   1.5500
 VSC  H141  H  HCH2  0   0.265   0.0743  -1.8834   0.2370
 VSC  H142  H  HCH2  0   0.266   0.4402  -1.2135   1.8203
 VSC  H161  H  HCR6  0   0.249  -1.9181  -3.2634  -0.1162
 VSC  H201  H  HCR6  0   0.246  -1.1669  -1.4780   3.6990
 VSC  H171  H  HCR6  0   0.252  -3.7408  -4.5928   0.8618
 VSC  H191  H  HCR6  0   0.253  -2.9733  -2.8269   4.6860
 VSC  H181  H  HCR6  0   0.253  -4.2830  -4.3788   3.2704
 VSC  H11   H  HCH2  0   0.240   2.1188   3.6921   1.7525
 VSC  H12   H  HCH2  0   0.250   2.9990   4.1313   0.3038
 VSC  H91   H  HCH1  0   0.269   2.0394   2.1877  -0.9007
 VSC  H321  H  HCH2  0   0.270   4.2167   2.0208   0.1428
 VSC  H322  H  HCH2  0   0.264   3.5161   1.5897   1.7002
 VSC  H331  H  HCH2  0   0.310   2.6557  -0.5385   0.8137
 VSC  H332  H  HCH2  0   0.312   3.1140  -0.0825  -0.8436
 VSC  H10   H  HNH1  0   0.407   0.7056   1.5744   1.6582
 VSC  H21A  H  HCH2  0   0.245   0.8433   4.3982  -0.9361
 VSC  H22   H  HCH2  0   0.246  -0.0477   3.9745   0.5141
 VSC  H41   H  HCR6  0   0.246   2.1422   6.5413  -1.0185
 VSC  H51   H  HCR6  0   0.253   2.2885   8.8674  -0.2262
 VSC  H61   H  HCR6  0   0.253   1.1411   9.5461   1.8611
 VSC  H71   H  HCR6  0   0.253  -0.1505   7.8689   3.1471
 VSC  H81   H  HCR6  0   0.246  -0.2962   5.5440   2.3508
 VSC  H371  H  HCR6  0   0.281   6.5666  -2.8064  -1.6039
 VSC  H381  H  HCR6  0   0.269   6.1926  -3.6071  -3.9104
 VSC  H391  H  HCR6  0   0.267   3.8902  -3.9547  -4.7489
 VSC  H401  H  HCR6  0   0.270   1.9590  -3.5007  -3.2695
 VSC  H411  H  HCR6  0   0.275   2.3280  -2.7069  -0.9598
 VSC  C2    C  CH2   0  -0.511   0.8716   4.4432   0.1561

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
 VSC  C1   C9    single    1.525  0.020  1.525
 VSC  C1   C2    single    1.529  0.020  1.529
 VSC  C1   H11   single    0.970  0.020  1.090
 VSC  C1   H12   single    0.970  0.020  1.090
 VSC  C9   C32   single    1.532  0.020  1.532
 VSC  C9   N10   single    1.450  0.020  1.450
 VSC  C9   H91   single    0.970  0.020  1.090
 VSC  C32  C33   single    1.524  0.020  1.524
 VSC  C32  H321  single    0.970  0.020  1.090
 VSC  C32  H322  single    0.970  0.020  1.090
 VSC  C33  S34   single    1.781  0.020  1.781
 VSC  C33  H331  single    0.970  0.020  1.090
 VSC  C33  H332  single    0.970  0.020  1.090
 VSC  S34  O37   deloc     1.447  0.020  1.447
 VSC  S34  O36   deloc     1.445  0.020  1.445
 VSC  S34  O35   single    1.628  0.020  1.628
 VSC  O35  C36   single    1.389  0.020  1.389
 VSC  N10  C11   single    1.342  0.020  1.342
 VSC  N10  H10   single    0.860  0.020  1.020
 VSC  C11  O12   double    1.221  0.020  1.221
 VSC  C11  C13   single    1.524  0.020  1.524
 VSC  C13  N21   single    1.436  0.020  1.436
 VSC  C13  C14   single    1.547  0.020  1.547
 VSC  C13  H131  single    0.970  0.020  1.090
 VSC  N21  C22   single    1.350  0.020  1.350
 VSC  N21  H21   single    0.860  0.020  1.020
 VSC  C22  O24   single    1.337  0.020  1.337
 VSC  C22  O23   double    1.212  0.020  1.212
 VSC  O24  C25   single    1.430  0.020  1.430
 VSC  C25  C26   single    1.499  0.020  1.499
 VSC  C25  H251  single    0.970  0.020  1.090
 VSC  C25  H252  single    0.970  0.020  1.090
 VSC  C26  C27   aromatic  1.394  0.020  1.394
 VSC  C26  C31   aromatic  1.390  0.020  1.390
 VSC  C27  C28   aromatic  1.386  0.020  1.386
 VSC  C27  H271  single    0.930  0.020  1.080
 VSC  C28  C29   aromatic  1.391  0.020  1.391
 VSC  C28  H281  single    0.930  0.020  1.080
 VSC  C29  C30   aromatic  1.387  0.020  1.387
 VSC  C29  H291  single    0.930  0.020  1.080
 VSC  C30  C31   aromatic  1.390  0.020  1.390
 VSC  C30  H301  single    0.930  0.020  1.080
 VSC  C31  H311  single    0.930  0.020  1.080
 VSC  C14  C15   single    1.500  0.020  1.500
 VSC  C14  H141  single    0.970  0.020  1.090
 VSC  C14  H142  single    0.970  0.020  1.090
 VSC  C15  C16   aromatic  1.393  0.020  1.393
 VSC  C15  C20   aromatic  1.392  0.020  1.392
 VSC  C16  C17   aromatic  1.389  0.020  1.389
 VSC  C16  H161  single    0.930  0.020  1.080
 VSC  C17  C18   aromatic  1.388  0.020  1.388
 VSC  C17  H171  single    0.930  0.020  1.080
 VSC  C18  C19   aromatic  1.389  0.020  1.389
 VSC  C18  H181  single    0.930  0.020  1.080
 VSC  C19  C20   aromatic  1.387  0.020  1.387
 VSC  C19  H191  single    0.930  0.020  1.080
 VSC  C20  H201  single    0.930  0.020  1.080
 VSC  C2   C3    single    1.503  0.020  1.503
 VSC  C2   H21A  single    0.970  0.020  1.090
 VSC  C2   H22   single    0.970  0.020  1.090
 VSC  C3   C4    aromatic  1.394  0.020  1.394
 VSC  C3   C8    aromatic  1.393  0.020  1.393
 VSC  C4   C5    aromatic  1.388  0.020  1.388
 VSC  C4   H41   single    0.930  0.020  1.080
 VSC  C5   C6    aromatic  1.389  0.020  1.389
 VSC  C5   H51   single    0.930  0.020  1.080
 VSC  C6   C7    aromatic  1.389  0.020  1.389
 VSC  C6   H61   single    0.930  0.020  1.080
 VSC  C7   C8    aromatic  1.389  0.020  1.389
 VSC  C7   H71   single    0.930  0.020  1.080
 VSC  C8   H81   single    0.930  0.020  1.080
 VSC  C36  C37   aromatic  1.386  0.020  1.386
 VSC  C36  C41   aromatic  1.386  0.020  1.386
 VSC  C37  C38   aromatic  1.388  0.020  1.388
 VSC  C37  H371  single    0.930  0.020  1.080
 VSC  C38  C39   aromatic  1.389  0.020  1.389
 VSC  C38  H381  single    0.930  0.020  1.080
 VSC  C39  C40   aromatic  1.388  0.020  1.388
 VSC  C39  H391  single    0.930  0.020  1.080
 VSC  C40  C41   aromatic  1.388  0.020  1.388
 VSC  C40  H401  single    0.930  0.020  1.080
 VSC  C41  H411  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
 VSC  N21   C22  O24   110.41  3.000
 VSC  O24   C22  O23   124.07  3.000
 VSC  N21   C22  O23   125.50  3.000
 VSC  C25   O24  C22   116.88  3.000
 VSC  H252  C25  H251  107.98  3.000
 VSC  H252  C25  C26   110.90  3.000
 VSC  H251  C25  C26   110.65  3.000
 VSC  H252  C25  O24   110.51  3.000
 VSC  H251  C25  O24   109.78  3.000
 VSC  C26   C25  O24   107.04  3.000
 VSC  C27   C26  C31   119.09  3.000
 VSC  C31   C26  C25   120.83  3.000
 VSC  C27   C26  C25   120.07  3.000
 VSC  H311  C31  C30   119.75  3.000
 VSC  H311  C31  C26   119.67  3.000
 VSC  C30   C31  C26   120.58  3.000
 VSC  H301  C30  C29   120.23  3.000
 VSC  H301  C30  C31   119.78  3.000
 VSC  C29   C30  C31   119.98  3.000
 VSC  H291  C29  C28   120.02  3.000
 VSC  H291  C29  C30   120.20  3.000
 VSC  C28   C29  C30   119.78  3.000
 VSC  H281  C28  C27   119.86  3.000
 VSC  H281  C28  C29   120.06  3.000
 VSC  C27   C28  C29   120.08  3.000
 VSC  H271  C27  C28   119.65  3.000
 VSC  H271  C27  C26   119.87  3.000
 VSC  C28   C27  C26   120.48  3.000
 VSC  H21   N21  C13   117.11  3.000
 VSC  H21   N21  C22   118.56  3.000
 VSC  C13   N21  C22   121.99  3.000
 VSC  H131  C13  C14   109.03  3.000
 VSC  H131  C13  C11   110.51  3.000
 VSC  C14   C13  C11   108.21  3.000
 VSC  H131  C13  N21   108.29  3.000
 VSC  C14   C13  N21   111.88  3.000
 VSC  C11   C13  N21   108.93  3.000
 VSC  N10   C11  O12   124.28  3.000
 VSC  O12   C11  C13   120.80  3.000
 VSC  N10   C11  C13   114.82  3.000
 VSC  H142  C14  H141  107.04  3.000
 VSC  H142  C14  C15   110.28  3.000
 VSC  H141  C14  C15   110.23  3.000
 VSC  H142  C14  C13   108.82  3.000
 VSC  H141  C14  C13   108.79  3.000
 VSC  C15   C14  C13   111.56  3.000
 VSC  C20   C15  C16   118.64  3.000
 VSC  C20   C15  C14   120.55  3.000
 VSC  C16   C15  C14   120.72  3.000
 VSC  H161  C16  C17   119.48  3.000
 VSC  H161  C16  C15   119.75  3.000
 VSC  C17   C16  C15   120.77  3.000
 VSC  H201  C20  C19   119.61  3.000
 VSC  H201  C20  C15   119.59  3.000
 VSC  C19   C20  C15   120.80  3.000
 VSC  H171  C17  C18   120.18  3.000
 VSC  H171  C17  C16   119.72  3.000
 VSC  C18   C17  C16   120.09  3.000
 VSC  H191  C19  C18   120.04  3.000
 VSC  H191  C19  C20   119.83  3.000
 VSC  C18   C19  C20   120.13  3.000
 VSC  H181  C18  C19   120.17  3.000
 VSC  H181  C18  C17   120.27  3.000
 VSC  C19   C18  C17   119.56  3.000
 VSC  H12   C1   H11   106.31  3.000
 VSC  H12   C1   C2    109.44  3.000
 VSC  H11   C1   C2    109.77  3.000
 VSC  H12   C1   C9    108.03  3.000
 VSC  H11   C1   C9    109.83  3.000
 VSC  C2    C1   C9    113.21  3.000
 VSC  H91   C9   N10   106.79  3.000
 VSC  H91   C9   C32   108.23  3.000
 VSC  N10   C9   C32   111.35  3.000
 VSC  H91   C9   C1    108.75  3.000
 VSC  N10   C9   C1    110.81  3.000
 VSC  C32   C9   C1    110.75  3.000
 VSC  H322  C32  H321  107.52  3.000
 VSC  H322  C32  C33   110.01  3.000
 VSC  H321  C32  C33   110.52  3.000
 VSC  H322  C32  C9    110.16  3.000
 VSC  H321  C32  C9    107.74  3.000
 VSC  C33   C32  C9    110.81  3.000
 VSC  H332  C33  H331  109.21  3.000
 VSC  H332  C33  S34   107.12  3.000
 VSC  H331  C33  S34   106.32  3.000
 VSC  H332  C33  C32   111.38  3.000
 VSC  H331  C33  C32   111.58  3.000
 VSC  S34   C33  C32   111.01  3.000
 VSC  O35   S34  O36   103.41  3.000
 VSC  O35   S34  O37   109.27  3.000
 VSC  O36   S34  O37   119.99  3.000
 VSC  O35   S34  C33   102.57  3.000
 VSC  O36   S34  C33   110.30  3.000
 VSC  O37   S34  C33   109.72  3.000
 VSC  C36   O35  S34   119.41  3.000
 VSC  H10   N10  C9    117.41  3.000
 VSC  H10   N10  C11   118.33  3.000
 VSC  C9    N10  C11   124.24  3.000
 VSC  C8    C3   C4    118.40  3.000
 VSC  C8    C3   C2    120.78  3.000
 VSC  C4    C3   C2    120.79  3.000
 VSC  H41   C4   C5    119.60  3.000
 VSC  H41   C4   C3    119.49  3.000
 VSC  C5    C4   C3    120.91  3.000
 VSC  H51   C5   C6    120.07  3.000
 VSC  H51   C5   C4    119.79  3.000
 VSC  C6    C5   C4    120.14  3.000
 VSC  H61   C6   C7    120.27  3.000
 VSC  H61   C6   C5    120.24  3.000
 VSC  C7    C6   C5    119.49  3.000
 VSC  H71   C7   C8    119.79  3.000
 VSC  H71   C7   C6    120.08  3.000
 VSC  C8    C7   C6    120.13  3.000
 VSC  H81   C8   C7    119.56  3.000
 VSC  H81   C8   C3    119.51  3.000
 VSC  C7    C8   C3    120.93  3.000
 VSC  C41   C36  C37   121.60  3.000
 VSC  C41   C36  O35   118.60  3.000
 VSC  C37   C36  O35   119.75  3.000
 VSC  H371  C37  C38   120.65  3.000
 VSC  H371  C37  C36   120.56  3.000
 VSC  C38   C37  C36   118.78  3.000
 VSC  H381  C38  C39   120.16  3.000
 VSC  H381  C38  C37   119.38  3.000
 VSC  C39   C38  C37   120.45  3.000
 VSC  H391  C39  C40   119.98  3.000
 VSC  H391  C39  C38   120.08  3.000
 VSC  C40   C39  C38   119.94  3.000
 VSC  H401  C40  C41   119.48  3.000
 VSC  H401  C40  C39   120.31  3.000
 VSC  C41   C40  C39   120.22  3.000
 VSC  H411  C41  C40   120.51  3.000
 VSC  H411  C41  C36   120.47  3.000
 VSC  C40   C41  C36   119.01  3.000
 VSC  H22   C2   H21A  106.73  3.000
 VSC  H22   C2   C3    109.56  3.000
 VSC  H21A  C2   C3    110.10  3.000
 VSC  H22   C2   C1    109.69  3.000
 VSC  H21A  C2   C1    109.14  3.000
 VSC  C3    C2   C1    111.50  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
 VSC  CONST_01  C29   C28  C27  C26     0.00   0.0  0
 VSC  CONST_02  C29   C30  C31  C26     0.00   0.0  0
 VSC  CONST_03  C28   C27  C26  C31     0.00   0.0  0
 VSC  CONST_04  C28   C29  C30  C31     0.00   0.0  0
 VSC  CONST_05  C27   C28  C29  C30     0.00   0.0  0
 VSC  CONST_06  C27   C26  C31  C30     0.00   0.0  0
 VSC  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 VSC  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 VSC  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 VSC  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 VSC  CONST_11  C17   C16  C15  C20     0.00   0.0  0
 VSC  CONST_12  C17   C18  C19  C20     0.00   0.0  0
 VSC  CONST_13  C6    C5   C4   C3      0.00   0.0  0
 VSC  CONST_14  C6    C7   C8   C3      0.00   0.0  0
 VSC  CONST_15  C7    C8   C3   C4      0.00   0.0  0
 VSC  CONST_16  C7    C6   C5   C4      0.00   0.0  0
 VSC  CONST_17  C8    C3   C4   C5      0.00   0.0  0
 VSC  CONST_18  C8    C7   C6   C5      0.00   0.0  0
 VSC  CONST_19  C39   C38  C37  C36     0.00   0.0  0
 VSC  CONST_20  C39   C40  C41  C36     0.00   0.0  0
 VSC  CONST_21  C40   C41  C36  C37     0.00   0.0  0
 VSC  CONST_22  C40   C39  C38  C37     0.00   0.0  0
 VSC  CONST_23  C41   C36  C37  C38     0.00   0.0  0
 VSC  CONST_24  C41   C40  C39  C38     0.00   0.0  0
 VSC  CONST_25  C28   C27  C26  C25   180.00   0.0  0
 VSC  CONST_26  C30   C31  C26  C25   180.00   0.0  0
 VSC  CONST_27  C17   C16  C15  C14   180.00   0.0  0
 VSC  CONST_28  C19   C20  C15  C14   180.00   0.0  0
 VSC  CONST_29  C38   C37  C36  O35   180.00   0.0  0
 VSC  CONST_30  C40   C41  C36  O35   180.00   0.0  0
 VSC  CONST_31  C5    C4   C3   C2    180.00   0.0  0
 VSC  CONST_32  C7    C8   C3   C2    180.00   0.0  0
 VSC  CONST_33  H281  C28  C27  C26   180.00   0.0  0
 VSC  CONST_34  H301  C30  C31  C26   180.00   0.0  0
 VSC  CONST_35  H271  C27  C26  C31   180.00   0.0  0
 VSC  CONST_36  H291  C29  C30  C31   180.00   0.0  0
 VSC  CONST_37  H311  C31  C30  C29   180.00   0.0  0
 VSC  CONST_38  H171  C17  C16  C15   180.00   0.0  0
 VSC  CONST_39  H191  C19  C20  C15   180.00   0.0  0
 VSC  CONST_40  H201  C20  C15  C16   180.00   0.0  0
 VSC  CONST_41  H181  C18  C17  C16   180.00   0.0  0
 VSC  CONST_42  H161  C16  C15  C20   180.00   0.0  0
 VSC  CONST_43  H51   C5   C4   C3    180.00   0.0  0
 VSC  CONST_44  H71   C7   C8   C3    180.00   0.0  0
 VSC  CONST_45  H81   C8   C3   C4    180.00   0.0  0
 VSC  CONST_46  H61   C6   C5   C4    180.00   0.0  0
 VSC  CONST_47  H41   C4   C5   C6    180.00   0.0  0
 VSC  CONST_48  H381  C38  C37  C36   180.00   0.0  0
 VSC  CONST_49  H401  C40  C41  C36   180.00   0.0  0
 VSC  CONST_50  H411  C41  C36  C37   180.00   0.0  0
 VSC  CONST_51  H391  C39  C38  C37   180.00   0.0  0
 VSC  CONST_52  H371  C37  C38  C39   180.00   0.0  0
 VSC  CONST_53  C9    N10  C11  C13   180.00   0.0  0
 VSC  CONST_54  C9    N10  C11  O12     0.00   0.0  0
 VSC  CONST_55  H10   N10  C11  C13     0.00   0.0  0
 VSC  Var_01    C27   C26  C25  O24    67.78  30.0  2
 VSC  Var_02    C16   C15  C14  C13    90.93  30.0  2
 VSC  Var_03    C4    C3   C2   C1     84.50  30.0  2
 VSC  Var_04    C37   C36  O35  S34    82.55  30.0  2
 VSC  Var_05    C26   C25  O24  C22  -170.88  30.0  3
 VSC  Var_06    C3    C2   C1   C9   -178.64  30.0  3
 VSC  Var_07    C13   N21  C22  O23    14.15  30.0  2
 VSC  Var_08    N21   C22  O24  C25   176.32  30.0  1
 VSC  Var_09    S34   C33  C32  C9    170.56  30.0  3
 VSC  Var_10    O37   S34  C33  C32   -70.58  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
 VSC  chir_01  C13  C11  N21  C14  negativ
 VSC  chir_02  C9   N10  C1   C32  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
 VSC  plan-1  C25   0.020
 VSC  plan-1  C26   0.020
 VSC  plan-1  C31   0.020
 VSC  plan-1  C30   0.020
 VSC  plan-1  C29   0.020
 VSC  plan-1  C28   0.020
 VSC  plan-1  C27   0.020
 VSC  plan-1  H311  0.020
 VSC  plan-1  H301  0.020
 VSC  plan-1  H291  0.020
 VSC  plan-1  H281  0.020
 VSC  plan-1  H271  0.020
 VSC  plan-2  C14   0.020
 VSC  plan-2  C15   0.020
 VSC  plan-2  C16   0.020
 VSC  plan-2  C20   0.020
 VSC  plan-2  C17   0.020
 VSC  plan-2  C19   0.020
 VSC  plan-2  C18   0.020
 VSC  plan-2  H161  0.020
 VSC  plan-2  H201  0.020
 VSC  plan-2  H171  0.020
 VSC  plan-2  H191  0.020
 VSC  plan-2  H181  0.020
 VSC  plan-3  C3    0.020
 VSC  plan-3  C4    0.020
 VSC  plan-3  C5    0.020
 VSC  plan-3  C6    0.020
 VSC  plan-3  C7    0.020
 VSC  plan-3  C8    0.020
 VSC  plan-3  H41   0.020
 VSC  plan-3  H51   0.020
 VSC  plan-3  H61   0.020
 VSC  plan-3  H71   0.020
 VSC  plan-3  H81   0.020
 VSC  plan-3  C2    0.020
 VSC  plan-4  O35   0.020
 VSC  plan-4  C36   0.020
 VSC  plan-4  C37   0.020
 VSC  plan-4  C38   0.020
 VSC  plan-4  C39   0.020
 VSC  plan-4  C40   0.020
 VSC  plan-4  C41   0.020
 VSC  plan-4  H371  0.020
 VSC  plan-4  H381  0.020
 VSC  plan-4  H391  0.020
 VSC  plan-4  H401  0.020
 VSC  plan-4  H411  0.020
 VSC  plan-5  C13   0.020
 VSC  plan-5  C11   0.020
 VSC  plan-5  O12   0.020
 VSC  plan-5  C9    0.020
 VSC  plan-5  N10   0.020
 VSC  plan-5  H10   0.020
 VSC  plan-6  C22   0.020
 VSC  plan-6  O23   0.020
 VSC  plan-6  O24   0.020
 VSC  plan-6  N21   0.020

