# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 00:54:23 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3
#
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
 A00  A00  N-[(5S)-5-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide  ligand  88  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A00
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
 A00  C3    C  CH2   0  -0.128   -4.7371   1.5163   1.6844
 A00  C1    C  CH2   0  -0.452   -2.3896   0.5715   1.5124
 A00  C2    C  CH2   0  -0.425   -1.5389  -0.6588   1.2206
 A00  C10   C  CR6   0  -0.241   -6.3485  -1.0501  -0.0392
 A00  C4    C  CH2   0  -0.267   -3.1413   0.9243  -1.3301
 A00  C5    C  CH1   0  -0.241   -3.4933   2.3725  -1.6616
 A00  C6    C  CH3   0  -0.664   -2.5477   2.8589  -2.7551
 A00  C7    C  CH3   0  -0.659   -4.9483   2.5326  -2.0740
 A00  C12   C  CR16  0  -0.323   -8.5585  -0.1187   0.0927
 A00  C11   C  CR16  0  -0.219   -7.3296  -0.1869  -0.5239
 A00  O26   O  O     0  -0.502    6.0414  -2.0969  -1.4368
 A00  O25   O  O2    0  -0.484    7.1486  -3.2083   0.1707
 A00  C27   C  CH3   0  -0.415    7.9319  -3.8600  -0.8219
 A00  N22   N  NH1   0  -0.664    5.6031  -1.7728   0.7896
 A00  C21   C  CH1   0  -0.181    4.4889  -0.8593   0.7468
 A00  C28   C  CH1   0  -0.455    4.6166   0.2488  -0.3190
 A00  C30   C  CR6   0   0.178    3.4224   1.1822  -0.2541
 A00  C40   C  CR16  0  -0.308    2.4970   1.1861  -1.2933
 A00  C39   C  CR16  0  -0.244    1.3852   2.0181  -1.2566
 A00  C38   C  CR16  0  -0.275    1.1815   2.8604  -0.1736
 A00  C37   C  CR16  0  -0.230    2.0992   2.8644   0.8703
 A00  C36   C  CR16  0  -0.312    3.2099   2.0346   0.8278
 A00  C29   C  CR6   0   0.199    5.9240   1.0044  -0.2334
 A00  C35   C  CR16  0  -0.300    6.5092   1.4548  -1.4144
 A00  C34   C  CR16  0  -0.242    7.6827   2.1947  -1.3970
 A00  C33   C  CR16  0  -0.272    8.2986   2.4938  -0.1886
 A00  C32   C  CR16  0  -0.243    7.7304   2.0428   0.9946
 A00  C31   C  CR16  0  -0.327    6.5544   1.3037   0.9716
 A00  C20   C  C     0   0.569    3.1654  -1.6000   0.5359
 A00  O23   O  O     0  -0.481    3.0256  -2.3979  -0.3776
 A00  N19   N  NH1   0  -0.625    2.2018  -1.2754   1.4058
 A00  C18   C  CH2   0  -0.253    0.8044  -1.6180   1.2439
 A00  C17   C  CH2   0  -0.464   -0.0687  -0.4005   1.5087
 A00  C     C  CH1   0  -0.116   -3.8492   0.4295   1.0914
 A00  O     O  OH1   0  -0.657   -4.2078   2.7971   1.4457
 A00  N     N  N     0  -0.596   -4.0280   0.2704  -0.3663
 A00  S     S  S     0   1.366   -4.7882  -1.1233  -0.8387
 A00  O8    O  OS    0  -0.660   -4.0978  -2.3088  -0.3338
 A00  O9    O  OS    0  -0.665   -4.9916  -1.0342  -2.2811
 A00  C15   C  CR16  0  -0.225   -6.6212  -1.8577   1.0598
 A00  C14   C  CR16  0  -0.325   -7.8508  -1.7918   1.6814
 A00  C13   C  CR6   0   0.355   -8.8462  -0.9159   1.2167
 A00  N16   N  NH2   0  -0.855  -10.0385  -0.8136   1.8537
 A00  H31A  H  HCH2  0   0.218   -5.7467   1.4095   1.2731
 A00  H32A  H  HCH2  0   0.199   -4.8084   1.3176   2.7632
 A00  H11A  H  HCH2  0   0.246   -2.3806   0.7583   2.5904
 A00  H12A  H  HCH2  0   0.231   -1.9390   1.4601   1.0616
 A00  H21A  H  HCH2  0   0.226   -1.9019  -1.5008   1.8182
 A00  H22   H  HCH2  0   0.226   -1.6500  -0.9652   0.1769
 A00  H41   H  HCH2  0   0.252   -3.1525   0.3493  -2.2554
 A00  H42   H  HCH2  0   0.236   -2.1088   0.8765  -0.9740
 A00  H5    H  HCH1  0   0.236   -3.3280   2.9802  -0.7713
 A00  H61   H  HCH3  0   0.216   -2.6882   2.2967  -3.6817
 A00  H62   H  HCH3  0   0.233   -2.7168   3.9133  -2.9779
 A00  H63   H  HCH3  0   0.225   -1.5009   2.7515  -2.4603
 A00  H71   H  HCH3  0   0.211   -5.1988   1.8939  -2.9241
 A00  H72   H  HCH3  0   0.230   -5.6200   2.2765  -1.2547
 A00  H73   H  HCH3  0   0.223   -5.1566   3.5651  -2.3593
 A00  H12   H  HCR6  0   0.270   -9.3139   0.5535  -0.2949
 A00  H11   H  HCR6  0   0.276   -7.1430   0.4358  -1.3891
 A00  H271  H  HCH3  0   0.233    7.3175  -4.4590  -1.4938
 A00  H272  H  HCH3  0   0.233    8.5146  -3.1502  -1.4091
 A00  H273  H  HCH3  0   0.247    8.6101  -4.5149  -0.2821
 A00  HN22  H  HNH1  0   0.406    5.8677  -2.0979   1.7054
 A00  H21   H  HCH1  0   0.277    4.4728  -0.3858   1.7320
 A00  H28   H  HCH1  0   0.293    4.5873  -0.2333  -1.2958
 A00  H40   H  HCR6  0   0.251    2.6449   0.5289  -2.1420
 A00  H39   H  HCR6  0   0.257    0.6805   2.0035  -2.0785
 A00  H38   H  HCR6  0   0.251    0.3164   3.5104  -0.1415
 A00  H37   H  HCR6  0   0.256    1.9503   3.5178   1.7202
 A00  H36   H  HCR6  0   0.254    3.9150   2.0604   1.6503
 A00  H35   H  HCR6  0   0.247    6.0387   1.2229  -2.3626
 A00  H34   H  HCR6  0   0.254    8.1190   2.5316  -2.3286
 A00  H33   H  HCR6  0   0.254    9.2153   3.0689  -0.1694
 A00  H32   H  HCR6  0   0.255    8.2041   2.2615   1.9430
 A00  H31   H  HCR6  0   0.248    6.1437   0.9607   1.9131
 A00  HN19  H  HNH1  0   0.399    2.4163  -0.6032   2.1257
 A00  H181  H  HCH2  0   0.238    0.6557  -1.9744   0.2244
 A00  H182  H  HCH2  0   0.234    0.5296  -2.4383   1.9137
 A00  H171  H  HCH2  0   0.249    0.2849   0.4273   0.8871
 A00  H172  H  HCH2  0   0.224    0.0552  -0.0821   2.5495
 A00  H     H  HCH1  0   0.261   -4.2049  -0.4907   1.5645
 A00  HO    H  HOH1  0   0.458   -4.8929   3.4456   1.6286
 A00  H15   H  HCR6  0   0.277   -5.8760  -2.5431   1.4404
 A00  H14   H  HCR6  0   0.269   -8.0484  -2.4241   2.5379
 A00  H161  H  HNH2  0   0.395  -10.7988  -0.3457   1.3906
 A00  H162  H  HNH2  0   0.395  -10.3138  -1.5412   2.4912
 A00  C24   C  C     0   0.761    6.2298  -2.3354  -0.2644

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
 A00  C38  C37   aromatic  1.390  0.020  1.390
 A00  C38  C39   aromatic  1.387  0.020  1.387
 A00  C37  C36   aromatic  1.387  0.020  1.387
 A00  C39  C40   aromatic  1.389  0.020  1.389
 A00  C36  C30   aromatic  1.394  0.020  1.394
 A00  C40  C30   aromatic  1.392  0.020  1.392
 A00  C30  C28   single    1.517  0.020  1.517
 A00  N16  C13   single    1.356  0.020  1.356
 A00  C32  C31   aromatic  1.389  0.020  1.389
 A00  C32  C33   aromatic  1.388  0.020  1.388
 A00  C31  C29   aromatic  1.392  0.020  1.392
 A00  C13  C12   aromatic  1.408  0.020  1.408
 A00  C13  C14   aromatic  1.405  0.020  1.405
 A00  C33  C34   aromatic  1.389  0.020  1.389
 A00  C12  C11   aromatic  1.377  0.020  1.377
 A00  C29  C28   single    1.512  0.020  1.512
 A00  C29  C35   aromatic  1.393  0.020  1.393
 A00  O26  C24   double    1.211  0.020  1.211
 A00  C28  C21   single    1.543  0.020  1.543
 A00  C14  C15   aromatic  1.379  0.020  1.379
 A00  C34  C35   aromatic  1.387  0.020  1.387
 A00  C11  C10   aromatic  1.394  0.020  1.394
 A00  C24  N22   single    1.349  0.020  1.349
 A00  C24  O25   single    1.340  0.020  1.340
 A00  C15  C10   aromatic  1.391  0.020  1.391
 A00  C10  S     single    1.755  0.020  1.755
 A00  O8   S     double    1.462  0.020  1.462
 A00  C21  N22   single    1.441  0.020  1.441
 A00  C21  C20   single    1.531  0.020  1.531
 A00  O25  C27   single    1.423  0.020  1.423
 A00  S    O9    double    1.459  0.020  1.459
 A00  S    N     single    1.656  0.020  1.656
 A00  C20  N19   single    1.338  0.020  1.338
 A00  C20  O23   double    1.221  0.020  1.221
 A00  N19  C18   single    1.448  0.020  1.448
 A00  C17  C18   single    1.521  0.020  1.521
 A00  C17  C2    single    1.520  0.020  1.520
 A00  N    C     single    1.477  0.020  1.477
 A00  N    C4    single    1.464  0.020  1.464
 A00  C    C3    single    1.524  0.020  1.524
 A00  C    C1    single    1.526  0.020  1.526
 A00  O    C3    single    1.406  0.020  1.406
 A00  C2   C1    single    1.524  0.020  1.524
 A00  C4   C5    single    1.527  0.020  1.527
 A00  C6   C5    single    1.525  0.020  1.525
 A00  C5   C7    single    1.521  0.020  1.521
 A00  C3   H31A  single    0.970  0.020  1.090
 A00  C3   H32A  single    0.970  0.020  1.090
 A00  C1   H11A  single    0.970  0.020  1.090
 A00  C1   H12A  single    0.970  0.020  1.090
 A00  C2   H21A  single    0.970  0.020  1.090
 A00  C2   H22   single    0.970  0.020  1.090
 A00  C4   H41   single    0.970  0.020  1.090
 A00  C4   H42   single    0.970  0.020  1.090
 A00  C5   H5    single    0.970  0.020  1.090
 A00  C6   H61   single    0.970  0.020  1.090
 A00  C6   H62   single    0.970  0.020  1.090
 A00  C6   H63   single    0.970  0.020  1.090
 A00  C7   H71   single    0.970  0.020  1.090
 A00  C7   H72   single    0.970  0.020  1.090
 A00  C7   H73   single    0.970  0.020  1.090
 A00  C12  H12   single    0.930  0.020  1.080
 A00  C11  H11   single    0.930  0.020  1.080
 A00  C27  H271  single    0.970  0.020  1.090
 A00  C27  H272  single    0.970  0.020  1.090
 A00  C27  H273  single    0.970  0.020  1.090
 A00  N22  HN22  single    0.860  0.020  1.020
 A00  C21  H21   single    0.970  0.020  1.090
 A00  C28  H28   single    0.970  0.020  1.090
 A00  C40  H40   single    0.930  0.020  1.080
 A00  C39  H39   single    0.930  0.020  1.080
 A00  C38  H38   single    0.930  0.020  1.080
 A00  C37  H37   single    0.930  0.020  1.080
 A00  C36  H36   single    0.930  0.020  1.080
 A00  C35  H35   single    0.930  0.020  1.080
 A00  C34  H34   single    0.930  0.020  1.080
 A00  C33  H33   single    0.930  0.020  1.080
 A00  C32  H32   single    0.930  0.020  1.080
 A00  C31  H31   single    0.930  0.020  1.080
 A00  N19  HN19  single    0.860  0.020  1.020
 A00  C18  H181  single    0.970  0.020  1.090
 A00  C18  H182  single    0.970  0.020  1.090
 A00  C17  H171  single    0.970  0.020  1.090
 A00  C17  H172  single    0.970  0.020  1.090
 A00  C    H     single    0.970  0.020  1.090
 A00  O    HO    single    0.850  0.020  0.980
 A00  C15  H15   single    0.930  0.020  1.080
 A00  C14  H14   single    0.930  0.020  1.080
 A00  N16  H161  single    0.890  0.020  1.040
 A00  N16  H162  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
 A00  H32A  C3   H31A  106.92  3.000
 A00  H32A  C3   O     110.83  3.000
 A00  H31A  C3   O     111.83  3.000
 A00  H32A  C3   C     106.91  3.000
 A00  H31A  C3   C     108.75  3.000
 A00  O     C3   C     111.36  3.000
 A00  H12A  C1   H11A  105.31  3.000
 A00  H12A  C1   C     110.86  3.000
 A00  H11A  C1   C     107.20  3.000
 A00  H12A  C1   C2    110.31  3.000
 A00  H11A  C1   C2    108.78  3.000
 A00  C     C1   C2    113.95  3.000
 A00  H22   C2   H21A  105.78  3.000
 A00  H22   C2   C17   109.07  3.000
 A00  H21A  C2   C17   110.36  3.000
 A00  H22   C2   C1    110.63  3.000
 A00  H21A  C2   C1    109.35  3.000
 A00  C17   C2   C1    111.49  3.000
 A00  C15   C10  S     120.68  3.000
 A00  S     C10  C11   119.56  3.000
 A00  C15   C10  C11   119.76  3.000
 A00  H42   C4   H41   105.26  3.000
 A00  H42   C4   N     109.76  3.000
 A00  H41   C4   N     108.49  3.000
 A00  H42   C4   C5    109.26  3.000
 A00  H41   C4   C5    108.30  3.000
 A00  N     C4   C5    115.28  3.000
 A00  H5    C5   C7    107.93  3.000
 A00  H5    C5   C6    108.28  3.000
 A00  C7    C5   C6    111.41  3.000
 A00  H5    C5   C4    108.44  3.000
 A00  C7    C5   C4    112.29  3.000
 A00  C6    C5   C4    108.37  3.000
 A00  H63   C6   H62   107.37  3.000
 A00  H63   C6   H61   107.54  3.000
 A00  H62   C6   H61   107.71  3.000
 A00  H63   C6   C5    111.65  3.000
 A00  H62   C6   C5    111.01  3.000
 A00  H61   C6   C5    111.35  3.000
 A00  H73   C7   H72   107.53  3.000
 A00  H73   C7   H71   107.82  3.000
 A00  H72   C7   H71   107.83  3.000
 A00  H73   C7   C5    110.68  3.000
 A00  H72   C7   C5    111.16  3.000
 A00  H71   C7   C5    111.65  3.000
 A00  H12   C12  C13   119.65  3.000
 A00  H12   C12  C11   119.55  3.000
 A00  C13   C12  C11   120.80  3.000
 A00  H11   C11  C12   118.92  3.000
 A00  H11   C11  C10   120.86  3.000
 A00  C12   C11  C10   120.22  3.000
 A00  C27   O25  C24   116.71  3.000
 A00  H273  C27  H272  109.06  3.000
 A00  H273  C27  H271  109.08  3.000
 A00  H272  C27  H271  109.10  3.000
 A00  H273  C27  O25   105.86  3.000
 A00  H272  C27  O25   111.84  3.000
 A00  H271  C27  O25   111.81  3.000
 A00  HN22  N22  C21   115.77  3.000
 A00  HN22  N22  C24   116.98  3.000
 A00  C21   N22  C24   126.88  3.000
 A00  H21   C21  C20   108.72  3.000
 A00  H21   C21  C28   108.22  3.000
 A00  C20   C21  C28   108.89  3.000
 A00  H21   C21  N22   105.02  3.000
 A00  C20   C21  N22   111.45  3.000
 A00  C28   C21  N22   114.31  3.000
 A00  H28   C28  C29   107.16  3.000
 A00  H28   C28  C30   106.82  3.000
 A00  C29   C28  C30   111.76  3.000
 A00  H28   C28  C21   107.41  3.000
 A00  C29   C28  C21   113.03  3.000
 A00  C30   C28  C21   110.32  3.000
 A00  C36   C30  C40   118.47  3.000
 A00  C40   C30  C28   119.55  3.000
 A00  C36   C30  C28   121.98  3.000
 A00  H40   C40  C39   119.55  3.000
 A00  H40   C40  C30   119.51  3.000
 A00  C39   C40  C30   120.94  3.000
 A00  H39   C39  C38   120.35  3.000
 A00  H39   C39  C40   119.52  3.000
 A00  C38   C39  C40   120.13  3.000
 A00  H38   C38  C37   120.24  3.000
 A00  H38   C38  C39   120.34  3.000
 A00  C37   C38  C39   119.42  3.000
 A00  H37   C37  C36   119.70  3.000
 A00  H37   C37  C38   120.05  3.000
 A00  C36   C37  C38   120.26  3.000
 A00  H36   C36  C37   118.91  3.000
 A00  H36   C36  C30   120.31  3.000
 A00  C37   C36  C30   120.79  3.000
 A00  C31   C29  C35   118.29  3.000
 A00  C35   C29  C28   118.47  3.000
 A00  C31   C29  C28   123.21  3.000
 A00  H35   C35  C34   119.50  3.000
 A00  H35   C35  C29   119.36  3.000
 A00  C34   C35  C29   121.15  3.000
 A00  H34   C34  C33   120.20  3.000
 A00  H34   C34  C35   119.74  3.000
 A00  C33   C34  C35   120.05  3.000
 A00  H33   C33  C32   120.28  3.000
 A00  H33   C33  C34   120.36  3.000
 A00  C32   C33  C34   119.35  3.000
 A00  H32   C32  C31   119.50  3.000
 A00  H32   C32  C33   120.14  3.000
 A00  C31   C32  C33   120.36  3.000
 A00  H31   C31  C32   118.38  3.000
 A00  H31   C31  C29   120.83  3.000
 A00  C32   C31  C29   120.79  3.000
 A00  N19   C20  O23   124.23  3.000
 A00  O23   C20  C21   121.20  3.000
 A00  N19   C20  C21   114.55  3.000
 A00  HN19  N19  C18   116.29  3.000
 A00  HN19  N19  C20   118.21  3.000
 A00  C18   N19  C20   124.40  3.000
 A00  H182  C18  H181  107.04  3.000
 A00  H182  C18  C17   110.44  3.000
 A00  H181  C18  C17   110.25  3.000
 A00  H182  C18  N19   110.57  3.000
 A00  H181  C18  N19   108.27  3.000
 A00  C17   C18  N19   110.19  3.000
 A00  H172  C17  H171  106.46  3.000
 A00  H172  C17  C18   109.46  3.000
 A00  H171  C17  C18   108.73  3.000
 A00  H172  C17  C2    109.81  3.000
 A00  H171  C17  C2    109.47  3.000
 A00  C18   C17  C2    112.71  3.000
 A00  H     C    N     107.27  3.000
 A00  H     C    C1    105.66  3.000
 A00  N     C    C1    113.46  3.000
 A00  H     C    C3    104.01  3.000
 A00  C1    C    C3    112.56  3.000
 A00  N     C    C3    112.98  3.000
 A00  HO    O    C3    108.30  3.000
 A00  S     N    C     115.31  3.000
 A00  C     N    C4    121.89  3.000
 A00  S     N    C4    117.78  3.000
 A00  O9    S    O8    117.17  3.000
 A00  O9    S    N     107.12  3.000
 A00  O8    S    N     111.54  3.000
 A00  N     S    C10   104.07  3.000
 A00  O9    S    C10   108.90  3.000
 A00  O8    S    C10   107.24  3.000
 A00  H15   C15  C14   119.07  3.000
 A00  H15   C15  C10   120.72  3.000
 A00  C14   C15  C10   120.21  3.000
 A00  H14   C14  C13   119.76  3.000
 A00  H14   C14  C15   119.42  3.000
 A00  C13   C14  C15   120.82  3.000
 A00  N16   C13  C14   120.98  3.000
 A00  C14   C13  C12   118.18  3.000
 A00  N16   C13  C12   120.81  3.000
 A00  H162  N16  H161  114.93  3.000
 A00  H162  N16  C13   118.94  3.000
 A00  H161  N16  C13   118.92  3.000
 A00  N22   C24  O25   109.66  3.000
 A00  O25   C24  O26   123.32  3.000
 A00  N22   C24  O26   127.00  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
 A00  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 A00  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 A00  CONST_03  C15   C14  C13  C12     0.00   0.0  0
 A00  CONST_04  C15   C10  C11  C12     0.00   0.0  0
 A00  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 A00  CONST_06  C14   C15  C10  C11     0.00   0.0  0
 A00  CONST_07  C38   C37  C36  C30     0.00   0.0  0
 A00  CONST_08  C38   C39  C40  C30     0.00   0.0  0
 A00  CONST_09  C37   C38  C39  C40     0.00   0.0  0
 A00  CONST_10  C37   C36  C30  C40     0.00   0.0  0
 A00  CONST_11  C36   C37  C38  C39     0.00   0.0  0
 A00  CONST_12  C36   C30  C40  C39     0.00   0.0  0
 A00  CONST_13  C33   C32  C31  C29     0.00   0.0  0
 A00  CONST_14  C33   C34  C35  C29     0.00   0.0  0
 A00  CONST_15  C32   C31  C29  C35     0.00   0.0  0
 A00  CONST_16  C32   C33  C34  C35     0.00   0.0  0
 A00  CONST_17  C31   C32  C33  C34     0.00   0.0  0
 A00  CONST_18  C31   C29  C35  C34     0.00   0.0  0
 A00  CONST_19  S     C10  C11  C12   180.00   0.0  0
 A00  CONST_20  N16   C13  C12  C11   180.00   0.0  0
 A00  CONST_21  C37   C36  C30  C28   180.00   0.0  0
 A00  CONST_22  C39   C40  C30  C28   180.00   0.0  0
 A00  CONST_23  C32   C31  C29  C28   180.00   0.0  0
 A00  CONST_24  C34   C35  C29  C28   180.00   0.0  0
 A00  CONST_25  C14   C15  C10  S     180.00   0.0  0
 A00  CONST_26  N16   C13  C14  C15   180.00   0.0  0
 A00  CONST_27  H12   C12  C11  C10   180.00   0.0  0
 A00  CONST_28  H14   C14  C15  C10   180.00   0.0  0
 A00  CONST_29  H15   C15  C10  C11   180.00   0.0  0
 A00  CONST_30  H37   C37  C36  C30   180.00   0.0  0
 A00  CONST_31  H39   C39  C40  C30   180.00   0.0  0
 A00  CONST_32  H38   C38  C39  C40   180.00   0.0  0
 A00  CONST_33  H36   C36  C30  C40   180.00   0.0  0
 A00  CONST_34  H40   C40  C39  C38   180.00   0.0  0
 A00  CONST_35  H32   C32  C31  C29   180.00   0.0  0
 A00  CONST_36  H34   C34  C35  C29   180.00   0.0  0
 A00  CONST_37  H31   C31  C29  C35   180.00   0.0  0
 A00  CONST_38  H33   C33  C34  C35   180.00   0.0  0
 A00  CONST_39  H35   C35  C34  C33   180.00   0.0  0
 A00  CONST_40  H11   C11  C10  C15   180.00   0.0  0
 A00  CONST_43  C18   N19  C20  C21   180.00   0.0  0
 A00  CONST_44  C18   N19  C20  O23     0.00   0.0  0
 A00  CONST_45  HN19  N19  C20  C21     0.00   0.0  0
 A00  Var_01    C31   C29  C28  C30    88.82  30.0  2
 A00  Var_02    C29   C28  C30  C40   122.40  30.0  2
 A00  Var_03    O8    S    C10  C11  -166.73  30.0  2
 A00  Var_04    C     N    S    C10    59.09  30.0  3
 A00  Var_05    C18   C17  C2   C1    179.24  30.0  2
 A00  Var_06    N19   C18  C17  C2    174.30  30.0  3
 A00  Var_07    S     N    C4   C5    122.63  30.0  2
 A00  Var_08    N     C4   C5   C6   -175.43  30.0  2
 A00  Var_09    C21   N22  C24  O26     6.27  30.0  2
 A00  Var_10    N22   C24  O25  C27  -178.05  30.0  2
 A00  Var_11    C17   C18  N19  C20  -132.74  30.0  3
 A00  Var_12    C     C1   C2   C17   173.30  30.0  3
 A00  Var_13    H61   C6   C5   C4     63.88  30.0  3
 A00  Var_14    H71   C7   C5   C4    -56.66  30.0  3
 A00  Var_15    H271  C27  O25  C24   -61.50  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
 A00  chir_01  C21  C28  N22  C20  positiv
 A00  chir_02  C    N    C3   C1   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
 A00  plan-1  C28   0.020
 A00  plan-1  C30   0.020
 A00  plan-1  C40   0.020
 A00  plan-1  C39   0.020
 A00  plan-1  C38   0.020
 A00  plan-1  C37   0.020
 A00  plan-1  C36   0.020
 A00  plan-1  H40   0.020
 A00  plan-1  H39   0.020
 A00  plan-1  H38   0.020
 A00  plan-1  H37   0.020
 A00  plan-1  H36   0.020
 A00  plan-2  C28   0.020
 A00  plan-2  C29   0.020
 A00  plan-2  C35   0.020
 A00  plan-2  C34   0.020
 A00  plan-2  C33   0.020
 A00  plan-2  C32   0.020
 A00  plan-2  C31   0.020
 A00  plan-2  H35   0.020
 A00  plan-2  H34   0.020
 A00  plan-2  H33   0.020
 A00  plan-2  H32   0.020
 A00  plan-2  H31   0.020
 A00  plan-3  C10   0.020
 A00  plan-3  C12   0.020
 A00  plan-3  C11   0.020
 A00  plan-3  S     0.020
 A00  plan-3  C15   0.020
 A00  plan-3  C14   0.020
 A00  plan-3  C13   0.020
 A00  plan-3  N16   0.020
 A00  plan-3  H12   0.020
 A00  plan-3  H11   0.020
 A00  plan-3  H15   0.020
 A00  plan-3  H14   0.020
 A00  plan-4  C21   0.020
 A00  plan-4  C20   0.020
 A00  plan-4  O23   0.020
 A00  plan-4  N19   0.020
 A00  plan-4  C18   0.020
 A00  plan-4  HN19  0.020
 A00  plan-5  C13   0.020
 A00  plan-5  N16   0.020
 A00  plan-5  H161  0.020
 A00  plan-5  H162  0.020
 A00  plan-6  O26   0.020
 A00  plan-6  O25   0.020
 A00  plan-6  N22   0.020
 A00  plan-6  C24   0.020

