# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:02:50 2020
#   Inital geometry file: a 231 line input string
#   Ligand name: ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3
#
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
 G83  G83  'ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name)'  ligand  97  49  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G83
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
 G83  O19   O  O     0  -0.508   3.8314  -0.6143   2.0358
 G83  C17   C  C     0   0.777   4.1262  -0.3062   0.9014
 G83  O15   O  O2    0  -0.481   5.1849  -0.7886   0.2427
 G83  C13   C  CH2   0  -0.241   5.9919  -1.7629   0.9051
 G83  C4    C  CR6   0   0.079   6.8392  -2.4288  -0.1373
 G83  C6    C  CR16  0  -0.307   8.2246  -2.4233  -0.0347
 G83  C8    C  CR16  0  -0.239   9.0073  -3.0625  -0.9895
 G83  C10   C  CR16  0  -0.264   8.4066  -3.7058  -2.0613
 G83  C1    C  CR16  0  -0.242   7.0203  -3.7113  -2.1733
 G83  C2    C  CR16  0  -0.283   6.2422  -3.0791  -1.2164
 G83  N21   N  NH1   0  -0.649   3.4620   0.5805   0.1295
 G83  C23   C  CH1   0  -0.239   2.1655   1.0893   0.4905
 G83  C25   C  CH2   0  -0.575   2.0546   2.5660   0.1299
 G83  C14   C  C     0   0.621   2.9854   3.4198   0.9612
 G83  O1    O  O     0  -0.446   3.3827   3.1019   2.0537
 G83  O2    O  O2    0  -0.474   3.2574   4.5531   0.3418
 G83  C29   C  CT    0   0.176   4.0564   5.6213   0.9353
 G83  C12   C  CH3   0  -0.669   5.4843   5.1534   1.1858
 G83  C43   C  CH3   0  -0.657   4.0447   6.6989  -0.1409
 G83  C45   C  CH3   0  -0.673   3.4014   6.1500   2.2052
 G83  C31   C  C     0   0.584   1.0771   0.3117  -0.2515
 G83  O35   O  O     0  -0.479   1.2089   0.0183  -1.4274
 G83  N33   N  NH1   0  -0.629  -0.0084   0.0329   0.4850
 G83  C37   C  CH1   0  -0.217  -1.1342  -0.7222   0.0022
 G83  C41   C  CH2   0  -0.524  -1.1663  -2.1301   0.6282
 G83  C51   C  CR6   0   0.146   0.0748  -2.9059   0.2946
 G83  C53   C  CR16  0  -0.299   1.1917  -2.8615   1.1240
 G83  C7    C  CR16  0  -0.239   2.3523  -3.5458   0.7874
 G83  C9    C  CR16  0  -0.273   2.4129  -4.2837  -0.3861
 G83  C11   C  CR16  0  -0.243   1.3050  -4.3307  -1.2239
 G83  C55   C  CR16  0  -0.300   0.1475  -3.6456  -0.8839
 G83  C39   C  C     0   0.566  -2.4221   0.0172   0.3535
 G83  O47   O  O     0  -0.490  -2.5553   0.5491   1.4457
 G83  N49   N  NH1   0  -0.632  -3.3631  -0.0217  -0.5973
 G83  C57   C  CH1   0  -0.095  -4.6873   0.5683  -0.4889
 G83  C59   C  CH2   0  -0.416  -4.8066   1.6695  -1.5475
 G83  C61   C  CH1   0  -0.431  -6.1524   2.3736  -1.6639
 G83  C73   C  CH2   0  -0.451  -6.1987   3.4057  -2.7929
 G83  C71   C  CH2   0  -0.261  -7.2463   4.4160  -2.3256
 G83  N69   N  NH1   0  -0.628  -7.1432   4.3131  -0.8854
 G83  C65   C  C     0   0.572  -6.5728   3.1804  -0.4439
 G83  O66   O  O     0  -0.492  -6.4400   2.8570   0.7267
 G83  C63   C  CH2   0  -0.430  -5.7626  -0.5085  -0.6139
 G83  C82   C  CH2   0  -0.587  -5.6246  -1.5860   0.4484
 G83  C84   C  C     0   0.611  -6.7203  -2.6166   0.3914
 G83  O88   O  O     0  -0.455  -7.5854  -2.6625  -0.4481
 G83  O86   O  O2    0  -0.460  -6.6190  -3.4886   1.3856
 G83  C3    C  CH2   0  -0.181  -7.5924  -4.5419   1.4646
 G83  C5    C  CH3   0  -0.689  -7.2729  -5.3748   2.6821
 G83  H21   H  HNH1  0   0.399   3.7275   0.6503  -0.8420
 G83  H131  H  HCH2  0   0.254   6.6139  -1.2849   1.6657
 G83  H132  H  HCH2  0   0.252   5.3607  -2.4981   1.4093
 G83  H6    H  HCR6  0   0.257   8.6995  -1.9162   0.7968
 G83  H2    H  HCR6  0   0.248   5.1625  -3.0905  -1.3121
 G83  H8    H  HCR6  0   0.258  10.0855  -3.0511  -0.8961
 G83  H10   H  HCR6  0   0.258   9.0130  -4.2008  -2.8086
 G83  H1    H  HCR6  0   0.259   6.5457  -4.2107  -3.0079
 G83  H23   H  HCH1  0   0.291   2.0440   0.9738   1.5668
 G83  H251  H  HCH2  0   0.283   2.2388   2.7209  -0.9347
 G83  H252  H  HCH2  0   0.303   1.0343   2.9164   0.3192
 G83  H121  H  HCH3  0   0.237   5.9255   4.7343   0.2803
 G83  H122  H  HCH3  0   0.237   6.0900   6.0115   1.4808
 G83  H123  H  HCH3  0   0.247   5.5515   4.4143   1.9811
 G83  H431  H  HCH3  0   0.240   3.0291   7.0271  -0.3659
 G83  H432  H  HCH3  0   0.232   4.6074   7.5669   0.2024
 G83  H433  H  HCH3  0   0.239   4.5061   6.3460  -1.0642
 G83  H451  H  HCH3  0   0.248   3.4321   5.4346   3.0239
 G83  H452  H  HCH3  0   0.239   3.9341   7.0460   2.5256
 G83  H453  H  HCH3  0   0.238   2.3627   6.4313   2.0250
 G83  H33   H  HNH1  0   0.404  -0.0161   0.2925   1.4597
 G83  H37   H  HCH1  0   0.289  -1.0279  -0.8188  -1.0790
 G83  H411  H  HCH2  0   0.266  -1.2813  -2.0337   1.7105
 G83  H412  H  HCH2  0   0.266  -2.0515  -2.6542   0.2589
 G83  H53   H  HCR6  0   0.244   1.1594  -2.2899   2.0436
 G83  H55   H  HCR6  0   0.245  -0.7133  -3.6856  -1.5419
 G83  H7    H  HCR6  0   0.252   3.2049  -3.5082   1.4525
 G83  H9    H  HCR6  0   0.251   3.3141  -4.8258  -0.6449
 G83  H11   H  HCR6  0   0.253   1.3411  -4.9058  -2.1404
 G83  H49   H  HNH1  0   0.400  -3.1210  -0.4436  -1.4816
 G83  H57   H  HCH1  0   0.261  -4.7520   1.0136   0.5024
 G83  H591  H  HCH2  0   0.247  -4.0288   2.4152  -1.3585
 G83  H592  H  HCH2  0   0.238  -4.5788   1.2349  -2.5270
 G83  H631  H  HCH2  0   0.248  -6.7404  -0.0342  -0.5162
 G83  H632  H  HCH2  0   0.234  -5.7307  -0.9507  -1.6144
 G83  H61   H  HCH1  0   0.287  -6.9465   1.6348  -1.8279
 G83  H731  H  HCH2  0   0.244  -5.2266   3.8970  -2.8818
 G83  H732  H  HCH2  0   0.257  -6.4433   2.9696  -3.7596
 G83  H711  H  HCH2  0   0.251  -7.0345   5.4298  -2.6635
 G83  H712  H  HCH2  0   0.236  -8.2491   4.1470  -2.6703
 G83  H69   H  HNH1  0   0.396  -7.6071   4.9543  -0.2604
 G83  H821  H  HCH2  0   0.277  -4.6693  -2.1119   0.3558
 G83  H822  H  HCH2  0   0.276  -5.6181  -1.1408   1.4482
 G83  H31C  H  HCH2  0   0.234  -8.5937  -4.1127   1.5384
 G83  H32C  H  HCH2  0   0.234  -7.5538  -5.1483   0.5574
 G83  H51C  H  HCH3  0   0.239  -8.0047  -6.1775   2.7681
 G83  H52C  H  HCH3  0   0.236  -6.2852  -5.8304   2.6104
 G83  H53C  H  HCH3  0   0.236  -7.3174  -4.7837   3.5969

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
 G83  O19  C17   double    1.212  0.020  1.212
 G83  C17  O15   single    1.337  0.020  1.337
 G83  C17  N21   single    1.350  0.020  1.350
 G83  O15  C13   single    1.428  0.020  1.428
 G83  C13  C4    single    1.499  0.020  1.499
 G83  C4   C6    aromatic  1.389  0.020  1.389
 G83  C4   C2    aromatic  1.394  0.020  1.394
 G83  C6   C8    aromatic  1.390  0.020  1.390
 G83  C8   C10   aromatic  1.387  0.020  1.387
 G83  C10  C1    aromatic  1.391  0.020  1.391
 G83  C1   C2    aromatic  1.386  0.020  1.386
 G83  N21  C23   single    1.439  0.020  1.439
 G83  C23  C25   single    1.524  0.020  1.524
 G83  C23  C31   single    1.530  0.020  1.530
 G83  C25  C14   single    1.512  0.020  1.512
 G83  C14  O1    double    1.205  0.020  1.205
 G83  C14  O2    single    1.320  0.020  1.320
 G83  O2   C29   single    1.460  0.020  1.460
 G83  C29  C12   single    1.523  0.020  1.523
 G83  C29  C43   single    1.523  0.020  1.523
 G83  C29  C45   single    1.523  0.020  1.523
 G83  C31  O35   double    1.219  0.020  1.219
 G83  C31  N33   single    1.341  0.020  1.341
 G83  N33  C37   single    1.439  0.020  1.439
 G83  C37  C41   single    1.541  0.020  1.541
 G83  C37  C39   single    1.526  0.020  1.526
 G83  C41  C51   single    1.501  0.020  1.501
 G83  C51  C53   aromatic  1.392  0.020  1.392
 G83  C51  C55   aromatic  1.393  0.020  1.393
 G83  C53  C7    aromatic  1.389  0.020  1.389
 G83  C7   C9    aromatic  1.388  0.020  1.388
 G83  C9   C11   aromatic  1.390  0.020  1.390
 G83  C11  C55   aromatic  1.387  0.020  1.387
 G83  C39  O47   double    1.222  0.020  1.222
 G83  C39  N49   single    1.338  0.020  1.338
 G83  N49  C57   single    1.454  0.020  1.454
 G83  C57  C59   single    1.532  0.020  1.532
 G83  C57  C63   single    1.527  0.020  1.527
 G83  C59  C61   single    1.523  0.020  1.523
 G83  C61  C73   single    1.530  0.020  1.530
 G83  C61  C65   single    1.522  0.020  1.522
 G83  C73  C71   single    1.529  0.020  1.529
 G83  C71  N69   single    1.448  0.020  1.448
 G83  N69  C65   single    1.343  0.020  1.343
 G83  C65  O66   double    1.222  0.020  1.222
 G83  C63  C82   single    1.519  0.020  1.519
 G83  C82  C84   single    1.505  0.020  1.505
 G83  C84  O88   double    1.206  0.020  1.206
 G83  C84  O86   single    1.326  0.020  1.326
 G83  O86  C3    single    1.436  0.020  1.436
 G83  C3   C5    single    1.509  0.020  1.509
 G83  N21  H21   single    0.890  0.020  1.040
 G83  C13  H131  single    0.970  0.020  1.090
 G83  C13  H132  single    0.970  0.020  1.090
 G83  C6   H6    single    0.930  0.020  1.080
 G83  C2   H2    single    0.930  0.020  1.080
 G83  C8   H8    single    0.930  0.020  1.080
 G83  C10  H10   single    0.930  0.020  1.080
 G83  C1   H1    single    0.930  0.020  1.080
 G83  C23  H23   single    0.970  0.020  1.090
 G83  C25  H251  single    0.970  0.020  1.090
 G83  C25  H252  single    0.970  0.020  1.090
 G83  C12  H121  single    0.970  0.020  1.090
 G83  C12  H122  single    0.970  0.020  1.090
 G83  C12  H123  single    0.970  0.020  1.090
 G83  C43  H431  single    0.970  0.020  1.090
 G83  C43  H432  single    0.970  0.020  1.090
 G83  C43  H433  single    0.970  0.020  1.090
 G83  C45  H451  single    0.970  0.020  1.090
 G83  C45  H452  single    0.970  0.020  1.090
 G83  C45  H453  single    0.970  0.020  1.090
 G83  N33  H33   single    0.860  0.020  1.020
 G83  C37  H37   single    0.970  0.020  1.090
 G83  C41  H411  single    0.970  0.020  1.090
 G83  C41  H412  single    0.970  0.020  1.090
 G83  C53  H53   single    0.930  0.020  1.080
 G83  C55  H55   single    0.930  0.020  1.080
 G83  C7   H7    single    0.930  0.020  1.080
 G83  C9   H9    single    0.930  0.020  1.080
 G83  C11  H11   single    0.930  0.020  1.080
 G83  N49  H49   single    0.860  0.020  1.020
 G83  C57  H57   single    0.970  0.020  1.090
 G83  C59  H591  single    0.970  0.020  1.090
 G83  C59  H592  single    0.970  0.020  1.090
 G83  C63  H631  single    0.970  0.020  1.090
 G83  C63  H632  single    0.970  0.020  1.090
 G83  C61  H61   single    0.970  0.020  1.090
 G83  C73  H731  single    0.970  0.020  1.090
 G83  C73  H732  single    0.970  0.020  1.090
 G83  C71  H711  single    0.970  0.020  1.090
 G83  C71  H712  single    0.970  0.020  1.090
 G83  N69  H69   single    0.860  0.020  1.020
 G83  C82  H821  single    0.970  0.020  1.090
 G83  C82  H822  single    0.970  0.020  1.090
 G83  C3   H31C  single    0.970  0.020  1.090
 G83  C3   H32C  single    0.970  0.020  1.090
 G83  C5   H51C  single    0.970  0.020  1.090
 G83  C5   H52C  single    0.970  0.020  1.090
 G83  C5   H53C  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
 G83  N21   C17  O15   110.17  3.000
 G83  N21   C17  O19   125.62  3.000
 G83  O15   C17  O19   124.20  3.000
 G83  C13   O15  C17   117.72  3.000
 G83  H132  C13  H131  107.58  3.000
 G83  H132  C13  C4    110.40  3.000
 G83  H131  C13  C4    110.89  3.000
 G83  H132  C13  O15   110.29  3.000
 G83  H131  C13  O15   110.25  3.000
 G83  C4    C13  O15   107.45  3.000
 G83  C2    C4   C6    119.08  3.000
 G83  C2    C4   C13   120.22  3.000
 G83  C6    C4   C13   120.69  3.000
 G83  H6    C6   C8    119.70  3.000
 G83  H6    C6   C4    119.71  3.000
 G83  C8    C6   C4    120.59  3.000
 G83  H8    C8   C10   120.20  3.000
 G83  H8    C8   C6    119.78  3.000
 G83  C10   C8   C6    120.02  3.000
 G83  H10   C10  C1    120.07  3.000
 G83  H10   C10  C8    120.21  3.000
 G83  C1    C10  C8    119.72  3.000
 G83  H1    C1   C2    119.79  3.000
 G83  H1    C1   C10   120.07  3.000
 G83  C2    C1   C10   120.14  3.000
 G83  H2    C2   C1    119.57  3.000
 G83  H2    C2   C4    119.98  3.000
 G83  C1    C2   C4    120.45  3.000
 G83  H21   N21  C23   117.00  3.000
 G83  H21   N21  C17   117.79  3.000
 G83  C23   N21  C17   122.14  3.000
 G83  H23   C23  C31   110.24  3.000
 G83  H23   C23  C25   109.17  3.000
 G83  C31   C23  C25   109.03  3.000
 G83  H23   C23  N21   108.11  3.000
 G83  C31   C23  N21   109.86  3.000
 G83  C25   C23  N21   110.42  3.000
 G83  H252  C25  H251  106.28  3.000
 G83  H252  C25  C14   107.33  3.000
 G83  H251  C25  C14   110.62  3.000
 G83  H252  C25  C23   109.69  3.000
 G83  H251  C25  C23   110.85  3.000
 G83  C14   C25  C23   111.86  3.000
 G83  O2    C14  O1    125.73  3.000
 G83  O2    C14  C25   110.72  3.000
 G83  O1    C14  C25   123.53  3.000
 G83  C29   O2   C14   123.38  3.000
 G83  C45   C29  C43   109.89  3.000
 G83  C45   C29  C12   111.87  3.000
 G83  C43   C29  C12   109.92  3.000
 G83  C45   C29  O2    110.95  3.000
 G83  C43   C29  O2    103.07  3.000
 G83  C12   C29  O2    110.80  3.000
 G83  H123  C12  H122  107.61  3.000
 G83  H123  C12  H121  108.71  3.000
 G83  H122  C12  H121  107.57  3.000
 G83  H123  C12  C29   112.76  3.000
 G83  H122  C12  C29   108.86  3.000
 G83  H121  C12  C29   111.14  3.000
 G83  H433  C43  H432  107.82  3.000
 G83  H433  C43  H431  108.46  3.000
 G83  H432  C43  H431  107.82  3.000
 G83  H433  C43  C29   111.47  3.000
 G83  H432  C43  C29   109.69  3.000
 G83  H431  C43  C29   111.45  3.000
 G83  H453  C45  H452  107.56  3.000
 G83  H453  C45  H451  108.71  3.000
 G83  H452  C45  H451  107.78  3.000
 G83  H453  C45  C29   111.17  3.000
 G83  H452  C45  C29   108.67  3.000
 G83  H451  C45  C29   112.77  3.000
 G83  N33   C31  O35   124.56  3.000
 G83  N33   C31  C23   114.53  3.000
 G83  O35   C31  C23   120.88  3.000
 G83  H33   N33  C37   116.95  3.000
 G83  H33   N33  C31   118.91  3.000
 G83  C37   N33  C31   123.92  3.000
 G83  H37   C37  C39   110.69  3.000
 G83  H37   C37  C41   108.89  3.000
 G83  C39   C37  C41   109.36  3.000
 G83  H37   C37  N33   107.63  3.000
 G83  C39   C37  N33   109.20  3.000
 G83  C41   C37  N33   111.06  3.000
 G83  H412  C41  H411  106.96  3.000
 G83  H412  C41  C51   110.28  3.000
 G83  H411  C41  C51   110.65  3.000
 G83  H412  C41  C37   108.53  3.000
 G83  H411  C41  C37   108.91  3.000
 G83  C51   C41  C37   111.39  3.000
 G83  C55   C51  C53   118.62  3.000
 G83  C55   C51  C41   120.37  3.000
 G83  C53   C51  C41   120.96  3.000
 G83  H53   C53  C7    119.38  3.000
 G83  H53   C53  C51   119.92  3.000
 G83  C7    C53  C51   120.70  3.000
 G83  H7    C7   C9    120.26  3.000
 G83  H7    C7   C53   119.50  3.000
 G83  C9    C7   C53   120.23  3.000
 G83  H9    C9   C11   120.16  3.000
 G83  H9    C9   C7    120.31  3.000
 G83  C11   C9   C7    119.53  3.000
 G83  H11   C11  C55   119.84  3.000
 G83  H11   C11  C9    120.11  3.000
 G83  C55   C11  C9    120.05  3.000
 G83  H55   C55  C11   119.70  3.000
 G83  H55   C55  C51   119.43  3.000
 G83  C11   C55  C51   120.87  3.000
 G83  N49   C39  O47   124.81  3.000
 G83  N49   C39  C37   114.57  3.000
 G83  O47   C39  C37   120.57  3.000
 G83  H49   N49  C57   116.97  3.000
 G83  H49   N49  C39   117.78  3.000
 G83  C57   N49  C39   125.15  3.000
 G83  H57   C57  C63   108.74  3.000
 G83  H57   C57  C59   109.30  3.000
 G83  C63   C57  C59   113.30  3.000
 G83  H57   C57  N49   106.74  3.000
 G83  C63   C57  N49   110.44  3.000
 G83  C59   C57  N49   108.12  3.000
 G83  H592  C59  H591  106.09  3.000
 G83  H592  C59  C61   107.38  3.000
 G83  H591  C59  C61   109.05  3.000
 G83  H592  C59  C57   108.45  3.000
 G83  H591  C59  C57   108.37  3.000
 G83  C61   C59  C57   116.99  3.000
 G83  H61   C61  C65   106.07  3.000
 G83  H61   C61  C73   108.79  3.000
 G83  C65   C61  C73   103.03  3.000
 G83  H61   C61  C59   109.86  3.000
 G83  C65   C61  C59   115.33  3.000
 G83  C73   C61  C59   113.25  3.000
 G83  H732  C73  H731  107.92  3.000
 G83  H732  C73  C71   112.48  3.000
 G83  H731  C73  C71   109.72  3.000
 G83  H732  C73  C61   113.07  3.000
 G83  H731  C73  C61   109.66  3.000
 G83  C71   C73  C61   103.94  3.000
 G83  H712  C71  H711  108.01  3.000
 G83  H712  C71  N69   111.18  3.000
 G83  H711  C71  N69   111.16  3.000
 G83  H712  C71  C73   111.68  3.000
 G83  H711  C71  C73   112.77  3.000
 G83  N69   C71  C73   102.02  3.000
 G83  H69   N69  C65   121.87  3.000
 G83  H69   N69  C71   122.59  3.000
 G83  C65   N69  C71   114.67  3.000
 G83  O66   C65  N69   125.77  3.000
 G83  O66   C65  C61   126.71  3.000
 G83  N69   C65  C61   107.51  3.000
 G83  H632  C63  H631  106.48  3.000
 G83  H632  C63  C82   110.48  3.000
 G83  H631  C63  C82   109.09  3.000
 G83  H632  C63  C57   109.83  3.000
 G83  H631  C63  C57   108.49  3.000
 G83  C82   C63  C57   112.27  3.000
 G83  H822  C82  H821  105.52  3.000
 G83  H822  C82  C84   108.51  3.000
 G83  H821  C82  C84   107.65  3.000
 G83  H822  C82  C63   110.53  3.000
 G83  H821  C82  C63   111.16  3.000
 G83  C84   C82  C63   113.14  3.000
 G83  O86   C84  O88   123.47  3.000
 G83  O86   C84  C82   111.48  3.000
 G83  O88   C84  C82   125.06  3.000
 G83  C3    O86  C84   118.13  3.000
 G83  H32C  C3   H31C  107.87  3.000
 G83  H32C  C3   C5    110.86  3.000
 G83  H31C  C3   C5    110.89  3.000
 G83  H32C  C3   O86   109.73  3.000
 G83  H31C  C3   O86   109.70  3.000
 G83  C5    C3   O86   107.79  3.000
 G83  H53C  C5   H52C  108.59  3.000
 G83  H53C  C5   H51C  107.81  3.000
 G83  H52C  C5   H51C  107.81  3.000
 G83  H53C  C5   C3    111.66  3.000
 G83  H52C  C5   C3    111.68  3.000
 G83  H51C  C5   C3    109.15  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
 G83  CONST_01  C10   C8   C6   C4      0.00   0.0  0
 G83  CONST_02  C10   C1   C2   C4      0.00   0.0  0
 G83  CONST_03  C1    C2   C4   C6      0.00   0.0  0
 G83  CONST_04  C1    C10  C8   C6      0.00   0.0  0
 G83  CONST_05  C2    C4   C6   C8      0.00   0.0  0
 G83  CONST_06  C2    C1   C10  C8      0.00   0.0  0
 G83  CONST_07  C9    C7   C53  C51     0.00   0.0  0
 G83  CONST_08  C9    C11  C55  C51     0.00   0.0  0
 G83  CONST_09  C11   C55  C51  C53     0.00   0.0  0
 G83  CONST_10  C11   C9   C7   C53     0.00   0.0  0
 G83  CONST_11  C55   C51  C53  C7      0.00   0.0  0
 G83  CONST_12  C55   C11  C9   C7      0.00   0.0  0
 G83  CONST_13  C71   N69  C65  C61     0.00   0.0  0
 G83  CONST_14  C8    C6   C4   C13   180.00   0.0  0
 G83  CONST_15  C1    C2   C4   C13   180.00   0.0  0
 G83  CONST_16  C7    C53  C51  C41   180.00   0.0  0
 G83  CONST_17  C11   C55  C51  C41   180.00   0.0  0
 G83  CONST_18  O66   C65  N69  C71   180.00   0.0  0
 G83  CONST_19  H8    C8   C6   C4    180.00   0.0  0
 G83  CONST_20  H1    C1   C2   C4    180.00   0.0  0
 G83  CONST_21  H2    C2   C4   C6    180.00   0.0  0
 G83  CONST_22  H10   C10  C8   C6    180.00   0.0  0
 G83  CONST_23  H6    C6   C8   C10   180.00   0.0  0
 G83  CONST_24  H7    C7   C53  C51   180.00   0.0  0
 G83  CONST_25  H11   C11  C55  C51   180.00   0.0  0
 G83  CONST_26  H55   C55  C51  C53   180.00   0.0  0
 G83  CONST_27  H9    C9   C7   C53   180.00   0.0  0
 G83  CONST_28  H53   C53  C7   C9    180.00   0.0  0
 G83  CONST_29  H69   N69  C65  C61   180.00   0.0  0
 G83  CONST_30  C37   N33  C31  C23   180.00   0.0  0
 G83  CONST_31  C37   N33  C31  O35     0.00   0.0  0
 G83  CONST_32  C57   N49  C39  C37   180.00   0.0  0
 G83  CONST_33  C57   N49  C39  O47     0.00   0.0  0
 G83  CONST_34  H33   N33  C31  C23     0.00   0.0  0
 G83  CONST_35  H49   N49  C39  C37     0.00   0.0  0
 G83  Var_01    N69   C71  C73  C61    28.50  30.0  1
 G83  Var_02    C65   N69  C71  C73   -20.03  30.0  1
 G83  Var_03    C6    C4   C13  O15   122.61  30.0  2
 G83  Var_04    C53   C51  C41  C37    90.61  30.0  2
 G83  Var_05    C4    C13  O15  C17   163.76  30.0  3
 G83  Var_06    C23   N21  C17  O19   -11.70  30.0  2
 G83  Var_07    N21   C17  O15  C13  -178.90  30.0  1
 G83  Var_08    O1    C14  C25  C23   -25.28  30.0  3
 G83  Var_09    C12   C29  O2   C14    63.93  30.0  3
 G83  Var_10    C84   C82  C63  C57   176.78  30.0  3
 G83  Var_11    O88   C84  C82  C63     4.51  30.0  3
 G83  Var_12    C5    C3   O86  C84  -179.10  30.0  3
 G83  Var_13    H121  C12  C29  O2     52.97  30.0  3
 G83  Var_14    H431  C43  C29  O2     59.80  30.0  3
 G83  Var_15    H451  C45  C29  O2     69.75  30.0  3
 G83  Var_16    H51C  C5   C3   O86   179.53  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
 G83  chir_01  C23  N21  C25  C31  negativ
 G83  chir_02  C37  N33  C41  C39  negativ
 G83  chir_03  C57  N49  C59  C63  negativ
 G83  chir_04  C61  C59  C73  C65  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
 G83  plan-1  C25  0.020
 G83  plan-1  C14  0.020
 G83  plan-1  O1   0.020
 G83  plan-1  O2   0.020
 G83  plan-2  C82  0.020
 G83  plan-2  C84  0.020
 G83  plan-2  O88  0.020
 G83  plan-2  O86  0.020
 G83  plan-3  C13  0.020
 G83  plan-3  C4   0.020
 G83  plan-3  C6   0.020
 G83  plan-3  C8   0.020
 G83  plan-3  C10  0.020
 G83  plan-3  C1   0.020
 G83  plan-3  C2   0.020
 G83  plan-3  H6   0.020
 G83  plan-3  H2   0.020
 G83  plan-3  H8   0.020
 G83  plan-3  H10  0.020
 G83  plan-3  H1   0.020
 G83  plan-4  C41  0.020
 G83  plan-4  C51  0.020
 G83  plan-4  C53  0.020
 G83  plan-4  C7   0.020
 G83  plan-4  C9   0.020
 G83  plan-4  C11  0.020
 G83  plan-4  C55  0.020
 G83  plan-4  H53  0.020
 G83  plan-4  H55  0.020
 G83  plan-4  H7   0.020
 G83  plan-4  H9   0.020
 G83  plan-4  H11  0.020
 G83  plan-5  C37  0.020
 G83  plan-5  C39  0.020
 G83  plan-5  O47  0.020
 G83  plan-5  N49  0.020
 G83  plan-5  C57  0.020
 G83  plan-5  H49  0.020
 G83  plan-6  C23  0.020
 G83  plan-6  C31  0.020
 G83  plan-6  O35  0.020
 G83  plan-6  N33  0.020
 G83  plan-6  C37  0.020
 G83  plan-6  H33  0.020
 G83  plan-7  C61  0.020
 G83  plan-7  C71  0.020
 G83  plan-7  N69  0.020
 G83  plan-7  C65  0.020
 G83  plan-7  O66  0.020
 G83  plan-7  H69  0.020
 G83  plan-8  O19  0.020
 G83  plan-8  C17  0.020
 G83  plan-8  O15  0.020
 G83  plan-8  N21  0.020

