# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:19:37 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: ethyl (5S,8S,11R)-8-benzyl-5-(3-tert-butoxy-3-oxopropyl)-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](CCC(=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
 G82  G82  'ethyl (5S,8S,11R)-8-benzyl-5-(3-tert-butoxy-3-oxopropyl)-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  100  50  .  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_G82
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
 G82  O88   O  O     0  -0.454   7.8377  -2.5413   0.4918
 G82  C84   C  C     0   0.609   6.9652  -2.5137  -0.3408
 G82  O86   O  O2    0  -0.460   6.8963  -3.3643  -1.3563
 G82  C3    C  CH2   0  -0.180   7.9099  -4.3767  -1.4605
 G82  C5    C  CH3   0  -0.689   7.6206  -5.1938  -2.6962
 G82  C82   C  CH2   0  -0.585   5.8241  -1.5321  -0.3658
 G82  C63   C  CH2   0  -0.440   5.8961  -0.5054   0.7518
 G82  C57   C  CH1   0  -0.092   4.7708   0.5216   0.6689
 G82  C59   C  CH2   0  -0.412   4.8203   1.5665   1.7896
 G82  C61   C  CH1   0  -0.431   6.1228   2.3374   1.9616
 G82  C73   C  CH2   0  -0.451   6.1041   3.3020   3.1494
 G82  C71   C  CH2   0  -0.261   7.0981   4.3938   2.7528
 G82  N69   N  NH1   0  -0.628   7.0129   4.3693   1.3078
 G82  C65   C  C     0   0.572   6.5081   3.2354   0.7953
 G82  O66   O  O     0  -0.492   6.4046   2.9729  -0.3935
 G82  N49   N  NH1   0  -0.633   3.4809  -0.1466   0.7196
 G82  C39   C  C     0   0.562   2.4722   0.0665  -0.1355
 G82  O47   O  O     0  -0.485   2.5173   0.8331  -1.0854
 G82  C37   C  CH1   0  -0.218   1.2385  -0.7925   0.1285
 G82  C41   C  CH2   0  -0.524   1.3970  -2.1509  -0.5868
 G82  C51   C  CR6   0   0.148   0.2142  -3.0439  -0.3471
 G82  C55   C  CR16  0  -0.303  -0.8910  -3.0137  -1.1935
 G82  C11   C  CR16  0  -0.235  -1.9991  -3.8124  -0.9432
 G82  C9    C  CR16  0  -0.276  -2.0146  -4.6573   0.1577
 G82  C7    C  CR16  0  -0.239  -0.9187  -4.6929   1.0111
 G82  C53   C  CR16  0  -0.301   0.1840  -3.8897   0.7594
 G82  N33   N  NH1   0  -0.630   0.0614  -0.1036  -0.3238
 G82  C31   C  C     0   0.583  -1.0718  -0.0139   0.3904
 G82  O35   O  O     0  -0.477  -1.1954  -0.4131   1.5355
 G82  C23   C  CH1   0  -0.250  -2.2228   0.6855  -0.3344
 G82  C25   C  CH2   0  -0.416  -2.1983   2.1816  -0.0120
 G82  C15   C  CH2   0  -0.578  -3.2597   2.9303  -0.7990
 G82  C14   C  C     0   0.612  -3.2120   4.4245  -0.5963
 G82  O2    O  O2    0  -0.479  -4.0797   5.0253  -1.3946
 G82  C29   C  CT    0   0.182  -4.2536   6.4716  -1.4628
 G82  C45   C  CH3   0  -0.673  -2.9689   7.1434  -1.9320
 G82  C43   C  CH3   0  -0.658  -5.3401   6.6333  -2.5188
 G82  C12   C  CH3   0  -0.672  -4.7402   7.0237  -0.1291
 G82  O1    O  O     0  -0.454  -2.4829   4.9812   0.1867
 G82  N21   N  NH1   0  -0.646  -3.4708   0.0783   0.0479
 G82  C17   C  C     0   0.770  -4.1286  -0.7884  -0.7506
 G82  O19   O  O     0  -0.512  -3.8955  -0.9827  -1.9250
 G82  O15   O  O2    0  -0.479  -5.1063  -1.3970  -0.0717
 G82  C13   C  CH2   0  -0.249  -5.9082  -2.3457  -0.7829
 G82  C4    C  CR6   0   0.081  -6.6962  -3.1053   0.2409
 G82  C2    C  CR16  0  -0.298  -8.0492  -2.8540   0.4362
 G82  C1    C  CR16  0  -0.241  -8.7655  -3.5559   1.3986
 G82  C10   C  CR16  0  -0.262  -8.1301  -4.5124   2.1775
 G82  C8    C  CR16  0  -0.243  -6.7765  -4.7684   1.9897
 G82  C6    C  CR16  0  -0.278  -6.0665  -4.0679   1.0268
 G82  H821  H  HCH2  0   0.277   5.8138  -1.0363  -1.3417
 G82  H822  H  HCH2  0   0.278   4.8923  -2.1037  -0.3183
 G82  H31C  H  HCH2  0   0.234   8.8939  -3.9082  -1.5248
 G82  H32C  H  HCH2  0   0.234   7.8954  -5.0039  -0.5669
 G82  H51C  H  HCH3  0   0.236   6.6488  -5.6839  -2.6364
 G82  H52C  H  HCH3  0   0.236   7.6468  -4.5825  -3.5983
 G82  H53C  H  HCH3  0   0.239   8.3793  -5.9694  -2.7973
 G82  H631  H  HCH2  0   0.235   5.8758  -1.0015   1.7272
 G82  H632  H  HCH2  0   0.251   6.8487   0.0231   0.6936
 G82  H57   H  HCH1  0   0.261   4.8262   1.0268  -0.2942
 G82  H591  H  HCH2  0   0.245   4.0033   2.2769   1.6322
 G82  H592  H  HCH2  0   0.237   4.6078   1.0642   2.7394
 G82  H49   H  HNH1  0   0.400   3.3082  -0.7493   1.5110
 G82  H61   H  HCH1  0   0.287   6.9555   1.6354   2.0922
 G82  H731  H  HCH2  0   0.244   5.1062   3.7337   3.2590
 G82  H732  H  HCH2  0   0.256   6.3662   2.8236   4.0912
 G82  H711  H  HCH2  0   0.251   6.8278   5.3731   3.1462
 G82  H712  H  HCH2  0   0.236   8.1114   4.1607   3.0928
 G82  H69   H  HNH1  0   0.396   7.4492   5.0684   0.7267
 G82  H37   H  HCH1  0   0.292   1.1278  -0.9684   1.1995
 G82  H411  H  HCH2  0   0.266   1.5342  -1.9735  -1.6566
 G82  H412  H  HCH2  0   0.266   2.3093  -2.6319  -0.2264
 G82  H33   H  HNH1  0   0.401   0.0657   0.2366  -1.2732
 G82  H55   H  HCR6  0   0.245  -0.8891  -2.3640  -2.0606
 G82  H53   H  HCR6  0   0.246   1.0357  -3.9219   1.4295
 G82  H11   H  HCR6  0   0.252  -2.8460  -3.7792  -1.6160
 G82  H9    H  HCR6  0   0.249  -2.8704  -5.2933   0.3467
 G82  H7    H  HCR6  0   0.254  -0.9216  -5.3500   1.8713
 G82  H23   H  HCH1  0   0.280  -2.1091   0.5603  -1.4126
 G82  H251  H  HCH2  0   0.249  -2.3371   2.3275   1.0619
 G82  H252  H  HCH2  0   0.254  -1.2067   2.5678  -0.2577
 G82  H21   H  HNH1  0   0.397  -3.6885   0.0694   1.0335
 G82  H151  H  HCH2  0   0.275  -3.1571   2.7222  -1.8681
 G82  H152  H  HCH2  0   0.284  -4.2594   2.5823  -0.5237
 G82  H451  H  HCH3  0   0.237  -2.6009   6.6778  -2.8476
 G82  H452  H  HCH3  0   0.237  -3.1734   8.1911  -2.1554
 G82  H453  H  HCH3  0   0.246  -2.1812   7.1135  -1.1827
 G82  H431  H  HCH3  0   0.238  -6.2648   6.1407  -2.2142
 G82  H432  H  HCH3  0   0.232  -5.5589   7.6903  -2.6672
 G82  H433  H  HCH3  0   0.238  -5.0263   6.2185  -3.4778
 G82  H121  H  HCH3  0   0.247  -3.9766   6.9859   0.6440
 G82  H122  H  HCH3  0   0.237  -5.0303   8.0671  -0.2586
 G82  H123  H  HCH3  0   0.237  -5.6197   6.4792   0.2180
 G82  H131  H  HCH2  0   0.253  -6.5685  -1.8292  -1.4831
 G82  H132  H  HCH2  0   0.249  -5.2724  -3.0230  -1.3562
 G82  H2    H  HCR6  0   0.256  -8.5504  -2.1067  -0.1674
 G82  H6    H  HCR6  0   0.245  -5.0125  -4.2756   0.8810
 G82  H1    H  HCR6  0   0.259  -9.8190  -3.3527   1.5401
 G82  H10   H  HCR6  0   0.259  -8.6877  -5.0591   2.9267
 G82  H8    H  HCR6  0   0.258  -6.2756  -5.5164   2.5906

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
 G82  O88  C84   double    1.206  0.020  1.206
 G82  C84  O86   single    1.326  0.020  1.326
 G82  C84  C82   single    1.505  0.020  1.505
 G82  O86  C3    single    1.436  0.020  1.436
 G82  C3   C5    single    1.509  0.020  1.509
 G82  C82  C63   single    1.519  0.020  1.519
 G82  C63  C57   single    1.526  0.020  1.526
 G82  C57  C59   single    1.533  0.020  1.533
 G82  C57  N49   single    1.454  0.020  1.454
 G82  C59  C61   single    1.523  0.020  1.523
 G82  C61  C73   single    1.530  0.020  1.530
 G82  C61  C65   single    1.521  0.020  1.521
 G82  C73  C71   single    1.529  0.020  1.529
 G82  C71  N69   single    1.448  0.020  1.448
 G82  N69  C65   single    1.343  0.020  1.343
 G82  C65  O66   double    1.222  0.020  1.222
 G82  N49  C39   single    1.340  0.020  1.340
 G82  C39  O47   double    1.222  0.020  1.222
 G82  C39  C37   single    1.526  0.020  1.526
 G82  C37  C41   single    1.543  0.020  1.543
 G82  C37  N33   single    1.437  0.020  1.437
 G82  C41  C51   single    1.501  0.020  1.501
 G82  C51  C55   aromatic  1.392  0.020  1.392
 G82  C51  C53   aromatic  1.393  0.020  1.393
 G82  C55  C11   aromatic  1.389  0.020  1.389
 G82  C11  C9    aromatic  1.388  0.020  1.388
 G82  C9   C7    aromatic  1.389  0.020  1.389
 G82  C7   C53   aromatic  1.387  0.020  1.387
 G82  N33  C31   single    1.342  0.020  1.342
 G82  C31  O35   double    1.219  0.020  1.219
 G82  C31  C23   single    1.529  0.020  1.529
 G82  C23  C25   single    1.531  0.020  1.531
 G82  C23  N21   single    1.440  0.020  1.440
 G82  C25  C15   single    1.519  0.020  1.519
 G82  C15  C14   single    1.509  0.020  1.509
 G82  C14  O2    single    1.323  0.020  1.323
 G82  C14  O1    double    1.206  0.020  1.206
 G82  O2   C29   single    1.458  0.020  1.458
 G82  C29  C45   single    1.524  0.020  1.524
 G82  C29  C43   single    1.524  0.020  1.524
 G82  C29  C12   single    1.523  0.020  1.523
 G82  N21  C17   single    1.350  0.020  1.350
 G82  C17  O19   double    1.213  0.020  1.213
 G82  C17  O15   single    1.337  0.020  1.337
 G82  O15  C13   single    1.431  0.020  1.431
 G82  C13  C4    single    1.499  0.020  1.499
 G82  C4   C2    aromatic  1.390  0.020  1.390
 G82  C4   C6    aromatic  1.393  0.020  1.393
 G82  C2   C1    aromatic  1.390  0.020  1.390
 G82  C1   C10   aromatic  1.388  0.020  1.388
 G82  C10  C8    aromatic  1.390  0.020  1.390
 G82  C8   C6    aromatic  1.386  0.020  1.386
 G82  C82  H821  single    0.970  0.020  1.090
 G82  C82  H822  single    0.970  0.020  1.090
 G82  C3   H31C  single    0.970  0.020  1.090
 G82  C3   H32C  single    0.970  0.020  1.090
 G82  C5   H51C  single    0.970  0.020  1.090
 G82  C5   H52C  single    0.970  0.020  1.090
 G82  C5   H53C  single    0.970  0.020  1.090
 G82  C63  H631  single    0.970  0.020  1.090
 G82  C63  H632  single    0.970  0.020  1.090
 G82  C57  H57   single    0.970  0.020  1.090
 G82  C59  H591  single    0.970  0.020  1.090
 G82  C59  H592  single    0.970  0.020  1.090
 G82  N49  H49   single    0.860  0.020  1.020
 G82  C61  H61   single    0.970  0.020  1.090
 G82  C73  H731  single    0.970  0.020  1.090
 G82  C73  H732  single    0.970  0.020  1.090
 G82  C71  H711  single    0.970  0.020  1.090
 G82  C71  H712  single    0.970  0.020  1.090
 G82  N69  H69   single    0.860  0.020  1.020
 G82  C37  H37   single    0.970  0.020  1.090
 G82  C41  H411  single    0.970  0.020  1.090
 G82  C41  H412  single    0.970  0.020  1.090
 G82  N33  H33   single    0.860  0.020  1.020
 G82  C55  H55   single    0.930  0.020  1.080
 G82  C53  H53   single    0.930  0.020  1.080
 G82  C11  H11   single    0.930  0.020  1.080
 G82  C9   H9    single    0.930  0.020  1.080
 G82  C7   H7    single    0.930  0.020  1.080
 G82  C23  H23   single    0.970  0.020  1.090
 G82  C25  H251  single    0.970  0.020  1.090
 G82  C25  H252  single    0.970  0.020  1.090
 G82  N21  H21   single    0.890  0.020  1.040
 G82  C15  H151  single    0.970  0.020  1.090
 G82  C15  H152  single    0.970  0.020  1.090
 G82  C45  H451  single    0.970  0.020  1.090
 G82  C45  H452  single    0.970  0.020  1.090
 G82  C45  H453  single    0.970  0.020  1.090
 G82  C43  H431  single    0.970  0.020  1.090
 G82  C43  H432  single    0.970  0.020  1.090
 G82  C43  H433  single    0.970  0.020  1.090
 G82  C12  H121  single    0.970  0.020  1.090
 G82  C12  H122  single    0.970  0.020  1.090
 G82  C12  H123  single    0.970  0.020  1.090
 G82  C13  H131  single    0.970  0.020  1.090
 G82  C13  H132  single    0.970  0.020  1.090
 G82  C2   H2    single    0.930  0.020  1.080
 G82  C6   H6    single    0.930  0.020  1.080
 G82  C1   H1    single    0.930  0.020  1.080
 G82  C10  H10   single    0.930  0.020  1.080
 G82  C8   H8    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
 G82  C82   C84  O86   111.47  3.000
 G82  C82   C84  O88   125.07  3.000
 G82  O86   C84  O88   123.45  3.000
 G82  C3    O86  C84   118.09  3.000
 G82  H32C  C3   H31C  107.86  3.000
 G82  H32C  C3   C5    110.89  3.000
 G82  H31C  C3   C5    110.91  3.000
 G82  H32C  C3   O86   109.64  3.000
 G82  H31C  C3   O86   109.74  3.000
 G82  C5    C3   O86   107.80  3.000
 G82  H53C  C5   H52C  107.80  3.000
 G82  H53C  C5   H51C  107.80  3.000
 G82  H52C  C5   H51C  108.60  3.000
 G82  H53C  C5   C3    109.14  3.000
 G82  H52C  C5   C3    111.68  3.000
 G82  H51C  C5   C3    111.68  3.000
 G82  H822  C82  H821  105.50  3.000
 G82  H822  C82  C63   111.19  3.000
 G82  H821  C82  C63   110.50  3.000
 G82  H822  C82  C84   107.71  3.000
 G82  H821  C82  C84   108.50  3.000
 G82  C63   C82  C84   113.11  3.000
 G82  H632  C63  H631  106.46  3.000
 G82  H632  C63  C57   108.37  3.000
 G82  H631  C63  C57   109.87  3.000
 G82  H632  C63  C82   109.24  3.000
 G82  H631  C63  C82   110.39  3.000
 G82  C57   C63  C82   112.33  3.000
 G82  H57   C57  N49   106.81  3.000
 G82  H57   C57  C59   109.18  3.000
 G82  N49   C57  C59   108.45  3.000
 G82  H57   C57  C63   108.83  3.000
 G82  N49   C57  C63   110.07  3.000
 G82  C59   C57  C63   113.28  3.000
 G82  H592  C59  H591  106.12  3.000
 G82  H592  C59  C61   107.46  3.000
 G82  H591  C59  C61   109.04  3.000
 G82  H592  C59  C57   108.37  3.000
 G82  H591  C59  C57   108.26  3.000
 G82  C61   C59  C57   117.07  3.000
 G82  H61   C61  C65   106.06  3.000
 G82  H61   C61  C73   108.68  3.000
 G82  C65   C61  C73   103.07  3.000
 G82  H61   C61  C59   109.80  3.000
 G82  C65   C61  C59   115.38  3.000
 G82  C73   C61  C59   113.34  3.000
 G82  H732  C73  H731  107.86  3.000
 G82  H732  C73  C71   112.44  3.000
 G82  H731  C73  C71   109.73  3.000
 G82  H732  C73  C61   113.06  3.000
 G82  H731  C73  C61   109.76  3.000
 G82  C71   C73  C61   103.94  3.000
 G82  H712  C71  H711  108.01  3.000
 G82  H712  C71  N69   111.17  3.000
 G82  H711  C71  N69   111.16  3.000
 G82  H712  C71  C73   111.69  3.000
 G82  H711  C71  C73   112.77  3.000
 G82  N69   C71  C73   102.04  3.000
 G82  H69   N69  C65   121.88  3.000
 G82  H69   N69  C71   122.55  3.000
 G82  C65   N69  C71   114.66  3.000
 G82  O66   C65  N69   125.77  3.000
 G82  O66   C65  C61   126.69  3.000
 G82  N69   C65  C61   107.52  3.000
 G82  H49   N49  C39   117.81  3.000
 G82  H49   N49  C57   116.97  3.000
 G82  C39   N49  C57   124.95  3.000
 G82  C37   C39  O47   121.17  3.000
 G82  C37   C39  N49   114.12  3.000
 G82  O47   C39  N49   124.65  3.000
 G82  H37   C37  N33   107.65  3.000
 G82  H37   C37  C41   108.88  3.000
 G82  N33   C37  C41   111.11  3.000
 G82  H37   C37  C39   110.03  3.000
 G82  N33   C37  C39   109.74  3.000
 G82  C41   C37  C39   109.40  3.000
 G82  H412  C41  H411  106.83  3.000
 G82  H412  C41  C51   110.09  3.000
 G82  H411  C41  C51   110.59  3.000
 G82  H412  C41  C37   108.68  3.000
 G82  H411  C41  C37   108.88  3.000
 G82  C51   C41  C37   111.63  3.000
 G82  C53   C51  C55   118.60  3.000
 G82  C53   C51  C41   120.34  3.000
 G82  C55   C51  C41   121.02  3.000
 G82  H55   C55  C11   119.37  3.000
 G82  H55   C55  C51   119.88  3.000
 G82  C11   C55  C51   120.75  3.000
 G82  H11   C11  C9    120.21  3.000
 G82  H11   C11  C55   119.65  3.000
 G82  C9    C11  C55   120.13  3.000
 G82  H9    C9   C7    120.07  3.000
 G82  H9    C9   C11   120.32  3.000
 G82  C7    C9   C11   119.61  3.000
 G82  H7    C7   C53   119.86  3.000
 G82  H7    C7   C9    120.10  3.000
 G82  C53   C7   C9    120.04  3.000
 G82  H53   C53  C7    119.67  3.000
 G82  H53   C53  C51   119.47  3.000
 G82  C7    C53  C51   120.86  3.000
 G82  H33   N33  C31   118.81  3.000
 G82  H33   N33  C37   117.04  3.000
 G82  C31   N33  C37   123.78  3.000
 G82  C23   C31  O35   121.24  3.000
 G82  C23   C31  N33   114.44  3.000
 G82  O35   C31  N33   124.30  3.000
 G82  H23   C23  N21   107.72  3.000
 G82  H23   C23  C25   108.57  3.000
 G82  N21   C23  C25   111.73  3.000
 G82  H23   C23  C31   109.71  3.000
 G82  N21   C23  C31   109.49  3.000
 G82  C25   C23  C31   109.58  3.000
 G82  H252  C25  H251  106.82  3.000
 G82  H252  C25  C15   110.10  3.000
 G82  H251  C25  C15   110.78  3.000
 G82  H252  C25  C23   108.22  3.000
 G82  H251  C25  C23   109.60  3.000
 G82  C15   C25  C23   111.19  3.000
 G82  H152  C15  H151  105.73  3.000
 G82  H152  C15  C14   108.07  3.000
 G82  H151  C15  C14   108.46  3.000
 G82  H152  C15  C25   110.58  3.000
 G82  H151  C15  C25   110.31  3.000
 G82  C14   C15  C25   113.36  3.000
 G82  O1    C14  O2    125.34  3.000
 G82  O1    C14  C15   124.30  3.000
 G82  O2    C14  C15   110.36  3.000
 G82  C29   O2   C14   123.82  3.000
 G82  C12   C29  C43   109.91  3.000
 G82  C12   C29  C45   112.28  3.000
 G82  C43   C29  C45   109.94  3.000
 G82  C12   C29  O2    110.89  3.000
 G82  C43   C29  O2    102.86  3.000
 G82  C45   C29  O2    110.56  3.000
 G82  H453  C45  H452  107.66  3.000
 G82  H453  C45  H451  108.79  3.000
 G82  H452  C45  H451  107.53  3.000
 G82  H453  C45  C29   112.73  3.000
 G82  H452  C45  C29   109.18  3.000
 G82  H451  C45  C29   110.77  3.000
 G82  H433  C43  H432  107.87  3.000
 G82  H433  C43  H431  108.51  3.000
 G82  H432  C43  H431  107.81  3.000
 G82  H433  C43  C29   111.33  3.000
 G82  H432  C43  C29   109.91  3.000
 G82  H431  C43  C29   111.28  3.000
 G82  H123  C12  H122  107.50  3.000
 G82  H123  C12  H121  108.82  3.000
 G82  H122  C12  H121  107.73  3.000
 G82  H123  C12  C29   110.80  3.000
 G82  H122  C12  C29   109.13  3.000
 G82  H121  C12  C29   112.68  3.000
 G82  H21   N21  C17   117.83  3.000
 G82  H21   N21  C23   116.75  3.000
 G82  C17   N21  C23   122.43  3.000
 G82  O15   C17  O19   124.01  3.000
 G82  O15   C17  N21   110.39  3.000
 G82  O19   C17  N21   125.59  3.000
 G82  C13   O15  C17   117.33  3.000
 G82  H132  C13  H131  107.98  3.000
 G82  H132  C13  C4    110.51  3.000
 G82  H131  C13  C4    111.09  3.000
 G82  H132  C13  O15   110.23  3.000
 G82  H131  C13  O15   110.11  3.000
 G82  C4    C13  O15   106.92  3.000
 G82  C6    C4   C2    119.06  3.000
 G82  C6    C4   C13   119.86  3.000
 G82  C2    C4   C13   121.07  3.000
 G82  H2    C2   C1    119.71  3.000
 G82  H2    C2   C4    119.78  3.000
 G82  C1    C2   C4    120.50  3.000
 G82  H1    C1   C10   120.12  3.000
 G82  H1    C1   C2    119.83  3.000
 G82  C10   C1   C2    120.05  3.000
 G82  H10   C10  C8    120.14  3.000
 G82  H10   C10  C1    120.06  3.000
 G82  C8    C10  C1    119.80  3.000
 G82  H8    C8   C6    119.85  3.000
 G82  H8    C8   C10   120.19  3.000
 G82  C6    C8   C10   119.96  3.000
 G82  H6    C6   C8    119.64  3.000
 G82  H6    C6   C4    119.73  3.000
 G82  C8    C6   C4    120.62  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
 G82  CONST_01  C9    C11  C55  C51     0.00   0.0  0
 G82  CONST_02  C9    C7   C53  C51     0.00   0.0  0
 G82  CONST_03  C7    C53  C51  C55     0.00   0.0  0
 G82  CONST_04  C7    C9   C11  C55     0.00   0.0  0
 G82  CONST_05  C53   C51  C55  C11     0.00   0.0  0
 G82  CONST_06  C53   C7   C9   C11     0.00   0.0  0
 G82  CONST_07  C10   C1   C2   C4      0.00   0.0  0
 G82  CONST_08  C10   C8   C6   C4      0.00   0.0  0
 G82  CONST_09  C8    C6   C4   C2      0.00   0.0  0
 G82  CONST_10  C8    C10  C1   C2      0.00   0.0  0
 G82  CONST_11  C6    C4   C2   C1      0.00   0.0  0
 G82  CONST_12  C6    C8   C10  C1      0.00   0.0  0
 G82  CONST_13  C71   N69  C65  C61     0.00   0.0  0
 G82  CONST_14  C11   C55  C51  C41   180.00   0.0  0
 G82  CONST_15  C7    C53  C51  C41   180.00   0.0  0
 G82  CONST_16  C1    C2   C4   C13   180.00   0.0  0
 G82  CONST_17  C8    C6   C4   C13   180.00   0.0  0
 G82  CONST_18  O66   C65  N69  C71   180.00   0.0  0
 G82  CONST_19  H11   C11  C55  C51   180.00   0.0  0
 G82  CONST_20  H7    C7   C53  C51   180.00   0.0  0
 G82  CONST_21  H53   C53  C51  C55   180.00   0.0  0
 G82  CONST_22  H9    C9   C11  C55   180.00   0.0  0
 G82  CONST_23  H55   C55  C11  C9    180.00   0.0  0
 G82  CONST_24  H1    C1   C2   C4    180.00   0.0  0
 G82  CONST_25  H8    C8   C6   C4    180.00   0.0  0
 G82  CONST_26  H6    C6   C4   C2    180.00   0.0  0
 G82  CONST_27  H10   C10  C1   C2    180.00   0.0  0
 G82  CONST_28  H2    C2   C1   C10   180.00   0.0  0
 G82  CONST_29  H69   N69  C65  C61   180.00   0.0  0
 G82  CONST_30  O47   C39  N49  C57     0.00   0.0  0
 G82  CONST_31  C37   C39  N49  C57   180.00   0.0  0
 G82  CONST_32  O35   C31  N33  C37     0.00   0.0  0
 G82  CONST_33  C23   C31  N33  C37   180.00   0.0  0
 G82  CONST_34  H49   N49  C39  O47   180.00   0.0  0
 G82  CONST_35  H33   N33  C31  O35   180.00   0.0  0
 G82  Var_01    N69   C71  C73  C61    28.41  30.0  1
 G82  Var_02    C65   N69  C71  C73   -19.95  30.0  1
 G82  Var_03    C55   C51  C41  C37    89.37  30.0  2
 G82  Var_04    C2    C4   C13  O15   104.52  30.0  2
 G82  Var_05    C4    C13  O15  C17   167.13  30.0  3
 G82  Var_06    C63   C82  C84  O88     2.49  30.0  3
 G82  Var_07    C5    C3   O86  C84  -179.22  30.0  3
 G82  Var_08    C57   C63  C82  C84   177.16  30.0  3
 G82  Var_09    C82   C84  O86  C3   -179.24  30.0  2
 G82  Var_10    C14   C15  C25  C23  -175.71  30.0  3
 G82  Var_11    O19   C17  N21  C23   -13.17  30.0  2
 G82  Var_12    O2    C14  C15  C25   174.52  30.0  3
 G82  Var_13    C45   C29  O2   C14    62.23  30.0  3
 G82  Var_14    H51C  C5   C3   O86   -60.99  30.0  3
 G82  Var_15    H451  C45  C29  O2     51.19  30.0  3
 G82  Var_16    H431  C43  C29  O2     60.99  30.0  3
 G82  Var_17    H121  C12  C29  O2     70.42  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
 G82  chir_01  C57  C63  C59  N49  positiv
 G82  chir_02  C61  C59  C73  C65  positiv
 G82  chir_03  C37  N33  C39  C41  positiv
 G82  chir_04  C23  N21  C31  C25  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
 G82  plan-1  C15  0.020
 G82  plan-1  C14  0.020
 G82  plan-1  O2   0.020
 G82  plan-1  O1   0.020
 G82  plan-2  N21  0.020
 G82  plan-2  C17  0.020
 G82  plan-2  O19  0.020
 G82  plan-2  O15  0.020
 G82  plan-3  C41  0.020
 G82  plan-3  C51  0.020
 G82  plan-3  C55  0.020
 G82  plan-3  C11  0.020
 G82  plan-3  C9   0.020
 G82  plan-3  C7   0.020
 G82  plan-3  C53  0.020
 G82  plan-3  H55  0.020
 G82  plan-3  H53  0.020
 G82  plan-3  H11  0.020
 G82  plan-3  H9   0.020
 G82  plan-3  H7   0.020
 G82  plan-4  C13  0.020
 G82  plan-4  C4   0.020
 G82  plan-4  C2   0.020
 G82  plan-4  C1   0.020
 G82  plan-4  C10  0.020
 G82  plan-4  C8   0.020
 G82  plan-4  C6   0.020
 G82  plan-4  H2   0.020
 G82  plan-4  H6   0.020
 G82  plan-4  H1   0.020
 G82  plan-4  H10  0.020
 G82  plan-4  H8   0.020
 G82  plan-5  C37  0.020
 G82  plan-5  N33  0.020
 G82  plan-5  C31  0.020
 G82  plan-5  O35  0.020
 G82  plan-5  C23  0.020
 G82  plan-5  H33  0.020
 G82  plan-6  C57  0.020
 G82  plan-6  N49  0.020
 G82  plan-6  C39  0.020
 G82  plan-6  O47  0.020
 G82  plan-6  C37  0.020
 G82  plan-6  H49  0.020
 G82  plan-7  C61  0.020
 G82  plan-7  C71  0.020
 G82  plan-7  N69  0.020
 G82  plan-7  C65  0.020
 G82  plan-7  O66  0.020
 G82  plan-7  H69  0.020
 G82  plan-8  O88  0.020
 G82  plan-8  C84  0.020
 G82  plan-8  O86  0.020
 G82  plan-8  C82  0.020

