# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 21:15:39 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: tert-butyl {4-[({1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3
#
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
 A83  A83  'tert-butyl {4-[({1-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-1H-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate'  ligand  99  51  .  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_A83
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
 A83  C     C  C     0   0.546  -1.9270  -3.6016   1.9183
 A83  O     O  O     0  -0.480  -1.3583  -3.2577   2.9455
 A83  N     N  NH1   0  -0.638  -1.2840  -4.2272   0.9138
 A83  C1    C  CH2   0  -0.396   0.1604  -4.1447   0.7836
 A83  C2    C  CR5   0   0.151   0.5611  -2.7646   0.3826
 A83  C3    C  CR15  0  -0.073   0.9217  -1.7001   1.1672
 A83  N1    N  NR5   0  -0.259   1.0123  -0.6729   0.3057
 A83  N2    N  N     0  -0.089   0.7376  -1.0676  -0.9279
 A83  N3    N  N     0  -0.307   0.4643  -2.3239  -0.8914
 A83  C4    C  CH1   0  -0.093   1.3887   0.7067   0.5572
 A83  C5    C  CH1   0   0.045   2.8944   0.7717   0.8521
 A83  C6    C  CH2   0  -0.366   3.4477   2.1887   0.6952
 A83  N4    N  N     0  -0.589   4.9041   2.2048   0.7176
 A83  C7    C  CH2   0  -0.266   5.6283   2.4907   1.9555
 A83  C8    C  CH1   0  -0.255   6.1167   3.9292   2.1246
 A83  C9    C  CH3   0  -0.662   4.9914   4.9494   2.0116
 A83  C10   C  CH3   0  -0.656   6.8295   4.0515   3.4676
 A83  S     S  S     0   1.379   5.6977   2.3057  -0.7215
 A83  O1    O  OS    0  -0.656   5.3435   3.5251  -1.4398
 A83  O2    O  OS    0  -0.661   7.1063   2.0629  -0.4379
 A83  C11   C  CR6   0  -0.238   5.0304   0.9480  -1.6208
 A83  C12   C  CR16  0  -0.224   4.0156   1.1550  -2.5502
 A83  C13   C  CR16  0  -0.324   3.3803   0.0717  -3.1184
 A83  C14   C  CR6   0   0.418   3.7509  -1.2302  -2.7669
 A83  C15   C  CR16  0  -0.372   4.8003  -1.4296  -1.8651
 A83  C16   C  CR16  0  -0.213   5.4329  -0.3395  -1.2934
 A83  O3    O  O2    0  -0.456   3.0585  -2.2140  -3.3423
 A83  C17   C  CH3   0  -0.440   3.2695  -3.5472  -2.9130
 A83  C18   C  CH2   0  -0.585   0.5047   1.3340   1.6377
 A83  O4    O  OH1   0  -0.649   3.2334   0.1982   2.0886
 A83  C19   C  CR6   0   0.165  -0.9588   1.2932   1.2902
 A83  C20   C  CR16  0  -0.312  -1.7996   0.3305   1.8422
 A83  C21   C  CR16  0  -0.218  -3.1494   0.2963   1.5171
 A83  C22   C  CR16  0  -0.279  -3.6756   1.2239   0.6298
 A83  C23   C  CR16  0  -0.246  -2.8448   2.1857   0.0684
 A83  C24   C  CR16  0  -0.302  -1.4969   2.2185   0.3977
 A83  C25   C  CR6   0  -0.046  -3.3745  -3.3093   1.7079
 A83  C26   C  CR16  0  -0.253  -4.1998  -3.1589   2.8177
 A83  C27   C  CR16  0  -0.292  -5.5159  -2.7522   2.6621
 A83  C28   C  CR6   0   0.117  -6.0289  -2.4659   1.4008
 A83  C29   C  CR16  0  -0.271  -5.2028  -2.6259   0.2910
 A83  C30   C  CR16  0  -0.267  -3.8923  -3.0447   0.4412
 A83  C31   C  CH2   0  -0.395  -7.4254  -1.9188   1.2396
 A83  N5    N  NH1   0  -0.649  -7.4154  -0.5162   0.8908
 A83  C45   C  C     0   0.778  -7.4959  -0.0745  -0.3836
 A83  O46   O  O     0  -0.515  -7.7393  -0.7804  -1.3415
 A83  O47   O  O2    0  -0.509  -7.2824   1.2410  -0.4217
 A83  C48   C  CT    0   0.190  -7.3322   2.0135  -1.6513
 A83  C49   C  CH3   0  -0.669  -8.7370   1.9964  -2.2403
 A83  C50   C  CH3   0  -0.659  -6.9795   3.4201  -1.1839
 A83  C51   C  CH3   0  -0.675  -6.2890   1.5310  -2.6528
 A83  HN    H  HNH1  0   0.408  -1.7965  -4.4847   0.0865
 A83  H11   H  HCH2  0   0.281   0.4647  -4.8679   0.0287
 A83  H12A  H  HCH2  0   0.270   0.6358  -4.4295   1.7205
 A83  H3    H  HCR5  0   0.308   1.0948  -1.6113   2.2248
 A83  H4    H  HCH1  0   0.290   1.2083   1.2176  -0.3914
 A83  H5    H  HCH1  0   0.269   3.3715   0.1392   0.1028
 A83  H61   H  HCH2  0   0.281   3.0796   2.8385   1.4928
 A83  H62   H  HCH2  0   0.277   3.0715   2.6364  -0.2280
 A83  H71   H  HCH2  0   0.248   4.9424   2.2423   2.7669
 A83  H72   H  HCH2  0   0.259   6.4681   1.8006   2.0483
 A83  H8    H  HCH1  0   0.226   6.8495   4.1338   1.3378
 A83  H91   H  HCH3  0   0.215   4.2365   4.7918   2.7856
 A83  H92   H  HCH3  0   0.235   5.3803   5.9613   2.1350
 A83  H93   H  HCH3  0   0.232   4.4977   4.9106   1.0397
 A83  H101  H  HCH3  0   0.229   7.6418   3.3286   3.5613
 A83  H102  H  HCH3  0   0.233   7.2561   5.0476   3.5912
 A83  H103  H  HCH3  0   0.218   6.1364   3.8848   4.2960
 A83  H12   H  HCR6  0   0.287   3.7005   2.1547  -2.8165
 A83  H13   H  HCR6  0   0.277   2.5771   0.2217  -3.8277
 A83  H15   H  HCR6  0   0.294   5.1247  -2.4220  -1.5855
 A83  H16   H  HCR6  0   0.288   6.2237  -0.5066  -0.5736
 A83  H171  H  HCH3  0   0.234   4.2790  -3.8949  -3.1431
 A83  H172  H  HCH3  0   0.234   3.0851  -3.6573  -1.8422
 A83  H173  H  HCH3  0   0.264   2.5560  -4.1604  -3.4564
 A83  H181  H  HCH2  0   0.266   0.6660   0.8413   2.5995
 A83  H182  H  HCH2  0   0.286   0.8238   2.3715   1.7682
 A83  HO4   H  HOH1  0   0.454   2.9175   0.7589   2.8058
 A83  H20   H  HCR6  0   0.241  -1.3998  -0.4024   2.5329
 A83  H21   H  HCR6  0   0.254  -3.7906  -0.4540   1.9610
 A83  H22   H  HCR6  0   0.244  -4.7285   1.1997   0.3803
 A83  H23   H  HCR6  0   0.251  -3.2476   2.9169  -0.6216
 A83  H24   H  HCR6  0   0.248  -0.8584   2.9783  -0.0388
 A83  H26   H  HCR6  0   0.260  -3.8110  -3.3484   3.8093
 A83  H27   H  HCR6  0   0.260  -6.1458  -2.6367   3.5361
 A83  H29   H  HCR6  0   0.258  -5.5764  -2.4021  -0.7003
 A83  H30   H  HCR6  0   0.252  -3.2692  -3.1128  -0.4417
 A83  H311  H  HCH2  0   0.272  -7.9653  -2.4659   0.4680
 A83  H312  H  HCH2  0   0.273  -7.9853  -2.0400   2.1674
 A83  HN5   H  HNH1  0   0.399  -7.1432   0.1377   1.6079
 A83  H491  H  HCH3  0   0.236  -9.4732   2.3097  -1.4983
 A83  H492  H  HCH3  0   0.235  -8.7872   2.6998  -3.0725
 A83  H493  H  HCH3  0   0.246  -9.0156   1.0147  -2.6173
 A83  H501  H  HCH3  0   0.234  -5.9741   3.4565  -0.7599
 A83  H502  H  HCH3  0   0.233  -7.0104   4.1078  -2.0279
 A83  H503  H  HCH3  0   0.240  -7.6820   3.7801  -0.4311
 A83  H511  H  HCH3  0   0.250  -6.5299   0.5576  -3.0728
 A83  H512  H  HCH3  0   0.237  -6.2292   2.2459  -3.4745
 A83  H513  H  HCH3  0   0.231  -5.2985   1.4775  -2.1960

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
 A83  C    O     double    1.224  0.020  1.224
 A83  C    N     single    1.347  0.020  1.347
 A83  C    C25   single    1.492  0.020  1.492
 A83  N    C1    single    1.453  0.020  1.453
 A83  N    HN    single    0.890  0.020  1.040
 A83  C1   C2    single    1.492  0.020  1.492
 A83  C1   H11   single    0.970  0.020  1.090
 A83  C1   H12A  single    0.970  0.020  1.090
 A83  C2   C3    aromatic  1.371  0.020  1.371
 A83  C2   N3    aromatic  1.352  0.020  1.352
 A83  C3   N1    aromatic  1.344  0.020  1.344
 A83  C3   H3    single    0.930  0.020  1.080
 A83  N1   N2    aromatic  1.324  0.020  1.324
 A83  N1   C4    single    1.452  0.020  1.452
 A83  N2   N3    aromatic  1.286  0.020  1.286
 A83  C4   C5    single    1.536  0.020  1.536
 A83  C4   C18   single    1.530  0.020  1.530
 A83  C4   H4    single    0.970  0.020  1.090
 A83  C5   C6    single    1.529  0.020  1.529
 A83  C5   O4    single    1.405  0.020  1.405
 A83  C5   H5    single    0.970  0.020  1.090
 A83  C6   N4    single    1.457  0.020  1.457
 A83  C6   H61   single    0.970  0.020  1.090
 A83  C6   H62   single    0.970  0.020  1.090
 A83  N4   C7    single    1.462  0.020  1.462
 A83  N4   S     single    1.647  0.020  1.647
 A83  C7   C8    single    1.529  0.020  1.529
 A83  C7   H71   single    0.970  0.020  1.090
 A83  C7   H72   single    0.970  0.020  1.090
 A83  C8   C9    single    1.523  0.020  1.523
 A83  C8   C10   single    1.525  0.020  1.525
 A83  C8   H8    single    0.970  0.020  1.090
 A83  C9   H91   single    0.970  0.020  1.090
 A83  C9   H92   single    0.970  0.020  1.090
 A83  C9   H93   single    0.970  0.020  1.090
 A83  C10  H101  single    0.970  0.020  1.090
 A83  C10  H102  single    0.970  0.020  1.090
 A83  C10  H103  single    0.970  0.020  1.090
 A83  S    O1    double    1.459  0.020  1.459
 A83  S    O2    double    1.457  0.020  1.457
 A83  S    C11   single    1.760  0.020  1.760
 A83  C11  C12   aromatic  1.392  0.020  1.392
 A83  C11  C16   aromatic  1.388  0.020  1.388
 A83  C12  C13   aromatic  1.378  0.020  1.378
 A83  C12  H12   single    0.930  0.020  1.080
 A83  C13  C14   aromatic  1.399  0.020  1.399
 A83  C13  H13   single    0.930  0.020  1.080
 A83  C14  C15   aromatic  1.398  0.020  1.398
 A83  C14  O3    single    1.334  0.020  1.334
 A83  C15  C16   aromatic  1.384  0.020  1.384
 A83  C15  H15   single    0.930  0.020  1.080
 A83  C16  H16   single    0.930  0.020  1.080
 A83  O3   C17   single    1.416  0.020  1.416
 A83  C17  H171  single    0.970  0.020  1.090
 A83  C17  H172  single    0.970  0.020  1.090
 A83  C17  H173  single    0.970  0.020  1.090
 A83  C18  C19   single    1.505  0.020  1.505
 A83  C18  H181  single    0.970  0.020  1.090
 A83  C18  H182  single    0.970  0.020  1.090
 A83  O4   HO4   single    0.850  0.020  0.980
 A83  C19  C20   aromatic  1.392  0.020  1.392
 A83  C19  C24   aromatic  1.394  0.020  1.394
 A83  C20  C21   aromatic  1.389  0.020  1.389
 A83  C20  H20   single    0.930  0.020  1.080
 A83  C21  C22   aromatic  1.387  0.020  1.387
 A83  C21  H21   single    0.930  0.020  1.080
 A83  C22  C23   aromatic  1.389  0.020  1.389
 A83  C22  H22   single    0.930  0.020  1.080
 A83  C23  C24   aromatic  1.388  0.020  1.388
 A83  C23  H23   single    0.930  0.020  1.080
 A83  C24  H24   single    0.930  0.020  1.080
 A83  C25  C26   aromatic  1.391  0.020  1.391
 A83  C25  C30   aromatic  1.394  0.020  1.394
 A83  C26  C27   aromatic  1.386  0.020  1.386
 A83  C26  H26   single    0.930  0.020  1.080
 A83  C27  C28   aromatic  1.391  0.020  1.391
 A83  C27  H27   single    0.930  0.020  1.080
 A83  C28  C29   aromatic  1.393  0.020  1.393
 A83  C28  C31   single    1.509  0.020  1.509
 A83  C29  C30   aromatic  1.384  0.020  1.384
 A83  C29  H29   single    0.930  0.020  1.080
 A83  C30  H30   single    0.930  0.020  1.080
 A83  C31  N5    single    1.445  0.020  1.445
 A83  C31  H311  single    0.970  0.020  1.090
 A83  C31  H312  single    0.970  0.020  1.090
 A83  N5   C45   single    1.351  0.020  1.351
 A83  N5   HN5   single    0.860  0.020  1.020
 A83  C45  O46   double    1.215  0.020  1.215
 A83  C45  O47   single    1.333  0.020  1.333
 A83  O47  C48   single    1.453  0.020  1.453
 A83  C48  C49   single    1.523  0.020  1.523
 A83  C48  C50   single    1.524  0.020  1.524
 A83  C48  C51   single    1.524  0.020  1.524
 A83  C49  H491  single    0.970  0.020  1.090
 A83  C49  H492  single    0.970  0.020  1.090
 A83  C49  H493  single    0.970  0.020  1.090
 A83  C50  H501  single    0.970  0.020  1.090
 A83  C50  H502  single    0.970  0.020  1.090
 A83  C50  H503  single    0.970  0.020  1.090
 A83  C51  H511  single    0.970  0.020  1.090
 A83  C51  H512  single    0.970  0.020  1.090
 A83  C51  H513  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
 A83  C25   C    N     116.69  3.000
 A83  C25   C    O     120.96  3.000
 A83  N     C    O     122.33  3.000
 A83  HN    N    C1    116.55  3.000
 A83  HN    N    C     119.26  3.000
 A83  C1    N    C     121.01  3.000
 A83  H12A  C1   H11   107.51  3.000
 A83  H12A  C1   C2    110.86  3.000
 A83  H11   C1   C2    110.67  3.000
 A83  H12A  C1   N     110.01  3.000
 A83  H11   C1   N     107.60  3.000
 A83  C2    C1   N     110.10  3.000
 A83  N3    C2   C3    107.78  3.000
 A83  N3    C2   C1    122.39  3.000
 A83  C3    C2   C1    129.43  3.000
 A83  H3    C3   N1    123.82  3.000
 A83  H3    C3   C2    132.03  3.000
 A83  N1    C3   C2    104.14  3.000
 A83  C4    N1   N2    119.89  3.000
 A83  C4    N1   C3    129.25  3.000
 A83  N2    N1   C3    110.83  3.000
 A83  N3    N2   N1    107.99  3.000
 A83  N2    N3   C2    109.27  3.000
 A83  H4    C4   C18   109.02  3.000
 A83  H4    C4   C5    107.99  3.000
 A83  C18   C4   C5    114.42  3.000
 A83  H4    C4   N1    104.55  3.000
 A83  C18   C4   N1    111.23  3.000
 A83  C5    C4   N1    109.13  3.000
 A83  H5    C5   O4    105.22  3.000
 A83  H5    C5   C6    107.98  3.000
 A83  O4    C5   C6    112.42  3.000
 A83  H5    C5   C4    105.81  3.000
 A83  O4    C5   C4    112.86  3.000
 A83  C6    C5   C4    111.98  3.000
 A83  H62   C6   H61   104.89  3.000
 A83  H62   C6   N4    110.65  3.000
 A83  H61   C6   N4    108.60  3.000
 A83  H62   C6   C5    109.99  3.000
 A83  H61   C6   C5    110.75  3.000
 A83  N4    C6   C5    111.74  3.000
 A83  S     N4   C7    119.28  3.000
 A83  S     N4   C6    117.98  3.000
 A83  C7    N4   C6    120.69  3.000
 A83  H72   C7   H71   106.06  3.000
 A83  H72   C7   C8    109.88  3.000
 A83  H71   C7   C8    109.44  3.000
 A83  H72   C7   N4    109.24  3.000
 A83  H71   C7   N4    105.88  3.000
 A83  C8    C7   N4    115.84  3.000
 A83  H8    C8   C10   107.76  3.000
 A83  H8    C8   C9    108.43  3.000
 A83  C10   C8   C9    110.91  3.000
 A83  H8    C8   C7    108.08  3.000
 A83  C10   C8   C7    108.79  3.000
 A83  C9    C8   C7    112.71  3.000
 A83  H93   C9   H92   107.17  3.000
 A83  H93   C9   H91   108.26  3.000
 A83  H92   C9   H91   107.45  3.000
 A83  H93   C9   C8    112.13  3.000
 A83  H92   C9   C8    110.45  3.000
 A83  H91   C9   C8    111.18  3.000
 A83  H103  C10  H102  107.55  3.000
 A83  H103  C10  H101  107.81  3.000
 A83  H102  C10  H101  107.70  3.000
 A83  H103  C10  C8    111.03  3.000
 A83  H102  C10  C8    110.84  3.000
 A83  H101  C10  C8    111.74  3.000
 A83  C11   S    O2    109.72  3.000
 A83  C11   S    O1    107.52  3.000
 A83  O2    S    O1    118.02  3.000
 A83  C11   S    N4    102.51  3.000
 A83  O2    S    N4    106.60  3.000
 A83  O1    S    N4    111.38  3.000
 A83  C16   C11  C12   120.47  3.000
 A83  C16   C11  S     119.01  3.000
 A83  C12   C11  S     120.20  3.000
 A83  H12   C12  C13   119.39  3.000
 A83  H12   C12  C11   120.96  3.000
 A83  C13   C12  C11   119.64  3.000
 A83  H13   C13  C14   119.37  3.000
 A83  H13   C13  C12   120.23  3.000
 A83  C14   C13  C12   120.39  3.000
 A83  O3    C14  C15   124.25  3.000
 A83  O3    C14  C13   116.15  3.000
 A83  C15   C14  C13   119.60  3.000
 A83  H15   C15  C16   118.63  3.000
 A83  H15   C15  C14   121.55  3.000
 A83  C16   C15  C14   119.82  3.000
 A83  H16   C16  C15   119.14  3.000
 A83  H16   C16  C11   120.80  3.000
 A83  C15   C16  C11   120.04  3.000
 A83  C17   O3   C14   119.09  3.000
 A83  H173  C17  H172  108.82  3.000
 A83  H173  C17  H171  108.78  3.000
 A83  H172  C17  H171  109.30  3.000
 A83  H173  C17  O3    106.36  3.000
 A83  H172  C17  O3    111.52  3.000
 A83  H171  C17  O3    111.93  3.000
 A83  H182  C18  H181  106.25  3.000
 A83  H182  C18  C19   109.70  3.000
 A83  H181  C18  C19   109.55  3.000
 A83  H182  C18  C4    107.74  3.000
 A83  H181  C18  C4    110.57  3.000
 A83  C19   C18  C4    112.81  3.000
 A83  HO4   O4   C5    109.79  3.000
 A83  C24   C19  C20   118.67  3.000
 A83  C24   C19  C18   120.37  3.000
 A83  C20   C19  C18   120.97  3.000
 A83  H20   C20  C21   119.42  3.000
 A83  H20   C20  C19   119.84  3.000
 A83  C21   C20  C19   120.74  3.000
 A83  H21   C21  C22   120.08  3.000
 A83  H21   C21  C20   119.80  3.000
 A83  C22   C21  C20   120.12  3.000
 A83  H22   C22  C23   120.27  3.000
 A83  H22   C22  C21   120.10  3.000
 A83  C23   C22  C21   119.64  3.000
 A83  H23   C23  C24   119.76  3.000
 A83  H23   C23  C22   120.16  3.000
 A83  C24   C23  C22   120.08  3.000
 A83  H24   C24  C23   119.53  3.000
 A83  H24   C24  C19   119.71  3.000
 A83  C23   C24  C19   120.75  3.000
 A83  C30   C25  C26   118.95  3.000
 A83  C30   C25  C     121.73  3.000
 A83  C26   C25  C     118.97  3.000
 A83  H26   C26  C27   119.70  3.000
 A83  H26   C26  C25   119.94  3.000
 A83  C27   C26  C25   120.35  3.000
 A83  H27   C27  C28   119.67  3.000
 A83  H27   C27  C26   119.51  3.000
 A83  C28   C27  C26   120.81  3.000
 A83  C31   C28  C29   120.37  3.000
 A83  C31   C28  C27   120.85  3.000
 A83  C29   C28  C27   118.69  3.000
 A83  H29   C29  C30   119.25  3.000
 A83  H29   C29  C28   120.08  3.000
 A83  C30   C29  C28   120.66  3.000
 A83  H30   C30  C29   118.39  3.000
 A83  H30   C30  C25   121.02  3.000
 A83  C29   C30  C25   120.52  3.000
 A83  H312  C31  H311  107.00  3.000
 A83  H312  C31  N5    108.47  3.000
 A83  H311  C31  N5    108.66  3.000
 A83  H312  C31  C28   110.13  3.000
 A83  H311  C31  C28   110.64  3.000
 A83  N5    C31  C28   111.80  3.000
 A83  HN5   N5   C45   118.36  3.000
 A83  HN5   N5   C31   117.37  3.000
 A83  C45   N5   C31   122.99  3.000
 A83  O47   C45  O46   125.66  3.000
 A83  O47   C45  N5    109.88  3.000
 A83  O46   C45  N5    124.46  3.000
 A83  C48   O47  C45   122.90  3.000
 A83  C51   C48  C50   109.59  3.000
 A83  C51   C48  C49   111.93  3.000
 A83  C50   C48  C49   110.03  3.000
 A83  C51   C48  O47   111.36  3.000
 A83  C50   C48  O47   102.90  3.000
 A83  C49   C48  O47   110.66  3.000
 A83  H493  C49  H492  107.81  3.000
 A83  H493  C49  H491  108.79  3.000
 A83  H492  C49  H491  107.61  3.000
 A83  H493  C49  C48   112.35  3.000
 A83  H492  C49  C48   109.28  3.000
 A83  H491  C49  C48   110.85  3.000
 A83  H503  C50  H502  107.95  3.000
 A83  H503  C50  H501  108.30  3.000
 A83  H502  C50  H501  107.82  3.000
 A83  H503  C50  C48   111.56  3.000
 A83  H502  C50  C48   109.79  3.000
 A83  H501  C50  C48   111.29  3.000
 A83  H513  C51  H512  107.31  3.000
 A83  H513  C51  H511  108.58  3.000
 A83  H512  C51  H511  107.93  3.000
 A83  H513  C51  C48   111.19  3.000
 A83  H512  C51  C48   108.97  3.000
 A83  H511  C51  C48   112.68  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
 A83  CONST_01  N2    N1   C3   C2     0.00   0.0  0
 A83  CONST_02  N1    N2   N3   C2     0.00   0.0  0
 A83  CONST_03  N2    N3   C2   C3     0.00   0.0  0
 A83  CONST_04  N3    N2   N1   C3     0.00   0.0  0
 A83  CONST_05  N3    C2   C3   N1     0.00   0.0  0
 A83  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 A83  CONST_07  C14   C15  C16  C11    0.00   0.0  0
 A83  CONST_08  C15   C16  C11  C12    0.00   0.0  0
 A83  CONST_09  C15   C14  C13  C12    0.00   0.0  0
 A83  CONST_10  C16   C11  C12  C13    0.00   0.0  0
 A83  CONST_11  C16   C15  C14  C13    0.00   0.0  0
 A83  CONST_12  C22   C21  C20  C19    0.00   0.0  0
 A83  CONST_13  C22   C23  C24  C19    0.00   0.0  0
 A83  CONST_14  C23   C24  C19  C20    0.00   0.0  0
 A83  CONST_15  C23   C22  C21  C20    0.00   0.0  0
 A83  CONST_16  C24   C19  C20  C21    0.00   0.0  0
 A83  CONST_17  C24   C23  C22  C21    0.00   0.0  0
 A83  CONST_18  C28   C27  C26  C25    0.00   0.0  0
 A83  CONST_19  C28   C29  C30  C25    0.00   0.0  0
 A83  CONST_20  C29   C30  C25  C26    0.00   0.0  0
 A83  CONST_21  C29   C28  C27  C26    0.00   0.0  0
 A83  CONST_22  C30   C25  C26  C27    0.00   0.0  0
 A83  CONST_23  C30   C29  C28  C27    0.00   0.0  0
 A83  CONST_24  C27   C26  C25  C    180.00   0.0  0
 A83  CONST_25  C29   C30  C25  C    180.00   0.0  0
 A83  CONST_26  N1    C3   C2   C1   180.00   0.0  0
 A83  CONST_27  N2    N3   C2   C1   180.00   0.0  0
 A83  CONST_28  C4    N1   C3   C2   180.00   0.0  0
 A83  CONST_29  C4    N1   N2   N3   180.00   0.0  0
 A83  CONST_30  C13   C12  C11  S    180.00   0.0  0
 A83  CONST_31  C15   C16  C11  S    180.00   0.0  0
 A83  CONST_32  O3    C14  C13  C12  180.00   0.0  0
 A83  CONST_33  O3    C14  C15  C16  180.00   0.0  0
 A83  CONST_34  C21   C20  C19  C18  180.00   0.0  0
 A83  CONST_35  C23   C24  C19  C18  180.00   0.0  0
 A83  CONST_36  C31   C28  C27  C26  180.00   0.0  0
 A83  CONST_37  C31   C28  C29  C30  180.00   0.0  0
 A83  CONST_38  H3    C3   N1   N2   180.00   0.0  0
 A83  CONST_39  H13   C13  C12  C11  180.00   0.0  0
 A83  CONST_40  H15   C15  C16  C11  180.00   0.0  0
 A83  CONST_41  H16   C16  C11  C12  180.00   0.0  0
 A83  CONST_42  H12   C12  C13  C14  180.00   0.0  0
 A83  CONST_43  H21   C21  C20  C19  180.00   0.0  0
 A83  CONST_44  H23   C23  C24  C19  180.00   0.0  0
 A83  CONST_45  H24   C24  C19  C20  180.00   0.0  0
 A83  CONST_46  H22   C22  C21  C20  180.00   0.0  0
 A83  CONST_47  H20   C20  C21  C22  180.00   0.0  0
 A83  CONST_48  H27   C27  C26  C25  180.00   0.0  0
 A83  CONST_49  H29   C29  C30  C25  180.00   0.0  0
 A83  CONST_50  H30   C30  C25  C26  180.00   0.0  0
 A83  CONST_51  H26   C26  C27  C28  180.00   0.0  0
 A83  CONST_53  HN    N    C    C25    0.00   0.0  0
 A83  Var_01    C26   C25  C    O    -26.14  30.0  2
 A83  Var_02    C3    C2   C1   N     92.85  30.0  2
 A83  Var_03    C20   C19  C18  C4   100.63  30.0  2
 A83  Var_04    C12   C11  S    N4    99.03  30.0  2
 A83  Var_05    N5    C31  C28  C27  106.43  30.0  2
 A83  Var_06    C2    C1   N    C    -69.79  30.0  3
 A83  Var_07    C11   S    N4   C6   -54.79  30.0  3
 A83  Var_08    C45   N5   C31  C28   95.33  30.0  3
 A83  Var_09    H171  C17  O3   C14  -65.54  30.0  3
 A83  Var_10    C7    N4   C6   C5   -96.07  30.0  3
 A83  Var_11    C8    C7   N4   C6   -98.10  30.0  3
 A83  Var_12    C9    C8   C7   N4    55.85  30.0  3
 A83  Var_13    O46   C45  N5   C31    8.98  30.0  2
 A83  Var_14    C49   C48  O47  C45   64.40  30.0  3
 A83  Var_15    H91   C9   C8   C7    60.95  30.0  3
 A83  Var_16    H101  C10  C8   C7    55.72  30.0  3
 A83  Var_17    H491  C49  C48  O47   53.08  30.0  3
 A83  Var_18    H501  C50  C48  O47   62.21  30.0  3
 A83  Var_19    H511  C51  C48  O47   70.85  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
 A83  chir_01  C4  N1  C5  C18  positiv
 A83  chir_02  C5  O4  C4  C6   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
 A83  plan-1  C1   0.020
 A83  plan-1  C2   0.020
 A83  plan-1  C3   0.020
 A83  plan-1  N1   0.020
 A83  plan-1  N2   0.020
 A83  plan-1  N3   0.020
 A83  plan-1  C4   0.020
 A83  plan-1  H3   0.020
 A83  plan-2  S    0.020
 A83  plan-2  C11  0.020
 A83  plan-2  C12  0.020
 A83  plan-2  C13  0.020
 A83  plan-2  C14  0.020
 A83  plan-2  C15  0.020
 A83  plan-2  C16  0.020
 A83  plan-2  O3   0.020
 A83  plan-2  H12  0.020
 A83  plan-2  H13  0.020
 A83  plan-2  H15  0.020
 A83  plan-2  H16  0.020
 A83  plan-3  C18  0.020
 A83  plan-3  C19  0.020
 A83  plan-3  C20  0.020
 A83  plan-3  C21  0.020
 A83  plan-3  C22  0.020
 A83  plan-3  C23  0.020
 A83  plan-3  C24  0.020
 A83  plan-3  H20  0.020
 A83  plan-3  H21  0.020
 A83  plan-3  H22  0.020
 A83  plan-3  H23  0.020
 A83  plan-3  H24  0.020
 A83  plan-4  C    0.020
 A83  plan-4  C25  0.020
 A83  plan-4  C26  0.020
 A83  plan-4  C27  0.020
 A83  plan-4  C28  0.020
 A83  plan-4  C29  0.020
 A83  plan-4  C30  0.020
 A83  plan-4  C31  0.020
 A83  plan-4  H26  0.020
 A83  plan-4  H27  0.020
 A83  plan-4  H29  0.020
 A83  plan-4  H30  0.020
 A83  plan-5  C    0.020
 A83  plan-5  O    0.020
 A83  plan-5  N    0.020
 A83  plan-5  C1   0.020
 A83  plan-5  C25  0.020
 A83  plan-5  HN   0.020
 A83  plan-6  N5   0.020
 A83  plan-6  C45  0.020
 A83  plan-6  O46  0.020
 A83  plan-6  O47  0.020

