# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 00:57:36 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide
#   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](NC(=O)OCC3c4ccccc4c5ccccc35)[C@@H](C)OC(C)(C)C
#
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
 G84  G84  O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-threonyl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide  ligand  109  55  .  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_G84
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
 G84  C1    C  CR56  0   0.117   8.8942   0.8319  -0.0464
 G84  C2    C  CR56  0   0.068   8.3860  -0.2752   0.6391
 G84  C3    C  CH2   0  -0.181  -7.6151   4.7596  -1.7398
 G84  C4    C  CR15  0  -0.399   6.9414  -0.0485   1.0130
 G84  C5    C  CH3   0  -0.690  -6.8307   5.6416  -2.6805
 G84  C6    C  CR56  0   0.079   6.6964   1.3529   0.5024
 G84  C7    C  CR16  0  -0.236   1.5236   2.9887  -0.6090
 G84  C8    C  CR56  0   0.107   7.8446   1.8436  -0.1323
 G84  C9    C  CR16  0  -0.276   1.6397   3.7777   0.5266
 G84  C10   C  CR16  0  -0.345  10.2046   0.8422  -0.5045
 G84  C11   C  CR16  0  -0.236   0.5475   3.9345   1.3703
 G84  C12   C  CH3   0  -0.669   0.4537  -5.1514  -1.9456
 G84  C13   C  CH2   0  -0.145   6.0612  -1.0933   0.3375
 G84  C14   C  CH3   0  -0.680   0.6028  -3.4155   1.3196
 G84  C15   C  CR16  0  -0.255  11.0011  -0.2712  -0.2676
 G84  O15   O  O2    0  -0.488   4.7260  -0.9074   0.7947
 G84  C16   C  CR16  0  -0.259  10.4962  -1.3731   0.4171
 G84  C17   C  C     0   0.761   3.7242  -1.3365   0.0176
 G84  C18   C  CR16  0  -0.318   9.1815  -1.3821   0.8747
 G84  C19   C  CR16  0  -0.344   7.8620   3.1087  -0.7025
 G84  O19   O  O     0  -0.509   3.8781  -1.8340  -1.0794
 G84  C20   C  CR16  0  -0.252   6.7141   3.8864  -0.6297
 G84  C21   C  CR16  0  -0.263   5.5745   3.4048   0.0066
 G84  N21   N  NH1   0  -0.670   2.5406  -1.1444   0.6230
 G84  C22   C  CR16  0  -0.322   5.5556   2.1347   0.5775
 G84  C23   C  CH1   0  -0.205   1.2906  -1.3725  -0.0494
 G84  C25   C  CH1   0   0.043   0.9119  -2.8736  -0.0645
 G84  O27   O  O2    0  -0.509  -0.2131  -3.0600  -0.8955
 G84  C29   C  CT    0   0.192  -0.0464  -3.7233  -2.1542
 G84  C31   C  C     0   0.562   0.2301  -0.5174   0.6487
 G84  N33   N  NH1   0  -0.634  -0.9374  -0.4377  -0.0034
 G84  O35   O  O     0  -0.477   0.4597   0.0375   1.7118
 G84  C37   C  CH1   0  -0.209  -2.0377   0.3792   0.4315
 G84  C39   C  C     0   0.553  -3.3459  -0.3496   0.1412
 G84  C41   C  CH2   0  -0.520  -2.0465   1.7401  -0.3015
 G84  C43   C  CH3   0  -0.688   0.8978  -2.9488  -3.0715
 G84  C45   C  CH3   0  -0.655  -1.4465  -3.7474  -2.7548
 G84  O47   O  O     0  -0.478  -3.4537  -1.0900  -0.8248
 G84  N49   N  NH1   0  -0.632  -4.3385  -0.0552   0.9908
 G84  C51   C  CR6   0   0.144  -0.7756   2.4959  -0.0504
 G84  C53   C  CR16  0  -0.302   0.3199   2.3589  -0.8981
 G84  C55   C  CR16  0  -0.295  -0.6485   3.2948   1.0829
 G84  C57   C  CH1   0  -0.096  -5.7086  -0.5249   0.8701
 G84  C59   C  CH2   0  -0.417  -6.0217  -1.4199   2.0719
 G84  C61   C  CH1   0  -0.416  -7.4438  -1.9879   2.1512
 G84  C63   C  CH2   0  -0.429  -6.6692   0.6559   0.7400
 G84  C65   C  C     0   0.546  -7.7674  -2.8393   0.9308
 G84  O66   O  O     0  -0.495  -8.0402  -2.4307  -0.1882
 G84  N69   N  NH1   0  -0.617  -7.6739  -4.1271   1.2970
 G84  C71   C  CH2   0  -0.260  -7.2973  -4.3435   2.6770
 G84  C73   C  CH2   0  -0.467  -7.5910  -2.9800   3.3098
 G84  C82   C  CH2   0  -0.591  -6.3275   1.5513  -0.4387
 G84  C84   C  C     0   0.611  -7.2806   2.7055  -0.6012
 G84  O86   O  O2    0  -0.459  -6.8211   3.5928  -1.4729
 G84  O88   O  O     0  -0.455  -8.3336   2.8225  -0.0243
 G84  H3    H  HCH2  0   0.234  -7.8286   5.2816  -0.8051
 G84  H3A   H  HCH2  0   0.235  -8.5675   4.4628  -2.1840
 G84  H4    H  HCR5  0   0.294   6.8060  -0.1099   2.0989
 G84  H5    H  HCH3  0   0.240  -7.4076   6.5407  -2.8947
 G84  H5A   H  HCH3  0   0.236  -5.8827   5.9499  -2.2400
 G84  H5B   H  HCH3  0   0.236  -6.6288   5.1408  -3.6273
 G84  H9    H  HCR6  0   0.253   2.5722   4.2781   0.7544
 G84  H10   H  HCR6  0   0.249  10.6052   1.6978  -1.0340
 G84  H11   H  HCR6  0   0.253   0.6286   4.5559   2.2531
 G84  H12   H  HCH3  0   0.234  -0.2031  -5.6985  -1.2672
 G84  H12A  H  HCH3  0   0.236   0.4743  -5.6863  -2.8958
 G84  H12B  H  HCH3  0   0.231   1.4666  -5.1810  -1.5404
 G84  H13   H  HCH2  0   0.246   6.1294  -0.9889  -0.7465
 G84  H13A  H  HCH2  0   0.248   6.3934  -2.0994   0.6062
 G84  H14   H  HCH3  0   0.230  -0.2947  -2.9593   1.7408
 G84  H14A  H  HCH3  0   0.245   0.4367  -4.4918   1.2715
 G84  H14B  H  HCH3  0   0.232   1.4314  -3.2398   2.0054
 G84  H15   H  HCR6  0   0.259  12.0256  -0.2820  -0.6163
 G84  H16   H  HCR6  0   0.258  11.1336  -2.2290   0.5973
 G84  H18   H  HCR6  0   0.255   8.7985  -2.2431   1.4094
 G84  H19   H  HCR6  0   0.249   8.7501   3.4881  -1.1929
 G84  H20   H  HCR6  0   0.259   6.7054   4.8764  -1.0670
 G84  H21   H  HCR6  0   0.261   4.6950   4.0334   0.0582
 G84  HN21  H  HNH1  0   0.401   2.5020  -0.6586   1.5079
 G84  H22   H  HCR6  0   0.244   4.6617   1.7793   1.0733
 G84  H23   H  HCH1  0   0.288   1.3734  -1.0400  -1.0891
 G84  H25   H  HCH1  0   0.238   1.7849  -3.4046  -0.4570
 G84  HN33  H  HNH1  0   0.404  -1.0857  -1.0318  -0.8073
 G84  H37   H  HCH1  0   0.288  -1.9375   0.5564   1.5038
 G84  H41   H  HCH2  0   0.263  -2.1870   1.5625  -1.3703
 G84  H41A  H  HCH2  0   0.262  -2.9050   2.3206   0.0447
 G84  H43   H  HCH3  0   0.238   0.9636  -3.4415  -4.0423
 G84  H43A  H  HCH3  0   0.228   0.5363  -1.9321  -3.2402
 G84  H43B  H  HCH3  0   0.239   1.9115  -2.8877  -2.6730
 G84  H45   H  HCH3  0   0.230  -2.1396  -4.2989  -2.1174
 G84  H45A  H  HCH3  0   0.234  -1.8365  -2.7364  -2.8847
 G84  H45B  H  HCH3  0   0.222  -1.4295  -4.2313  -3.7316
 G84  HN49  H  HNH1  0   0.402  -4.1288   0.5488   1.7722
 G84  H53   H  HCR6  0   0.244   0.2358   1.7489  -1.7901
 G84  H55   H  HCR6  0   0.244  -1.4935   3.4139   1.7521
 G84  H57   H  HCH1  0   0.257  -5.7542  -1.1151  -0.0450
 G84  H59   H  HCH2  0   0.250  -5.2998  -2.2428   2.0795
 G84  H59A  H  HCH2  0   0.243  -5.8483  -0.8504   2.9903
 G84  H61   H  HCH1  0   0.281  -8.1654  -1.1733   2.2309
 G84  H63   H  HCH2  0   0.252  -7.6786   0.2641   0.6159
 G84  H63A  H  HCH2  0   0.234  -6.6658   1.2363   1.6680
 G84  HN69  H  HNH1  0   0.396  -7.7473  -4.8785   0.6286
 G84  H71   H  HCH2  0   0.254  -7.8853  -5.1450   3.1230
 G84  H71A  H  HCH2  0   0.237  -6.2421  -4.6192   2.7611
 G84  H73   H  HCH2  0   0.254  -6.9270  -2.7617   4.1455
 G84  H73A  H  HCH2  0   0.258  -8.6147  -2.9631   3.6863
 G84  H82   H  HCH2  0   0.271  -5.3154   1.9523  -0.3506
 G84  H82A  H  HCH2  0   0.281  -6.3361   0.9750  -1.3705
 G84  H7    H  HCR6  0   0.246   2.3688   2.8652  -1.2744

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
 G84  C1   C2    aromatic  1.398  0.020  1.398
 G84  C1   C8    aromatic  1.460  0.020  1.460
 G84  C1   C10   aromatic  1.388  0.020  1.388
 G84  C2   C4    single    1.509  0.020  1.509
 G84  C2   C18   aromatic  1.383  0.020  1.383
 G84  C3   C5    single    1.509  0.020  1.509
 G84  C3   O86   single    1.436  0.020  1.436
 G84  C4   C6    single    1.512  0.020  1.512
 G84  C4   C13   single    1.524  0.020  1.524
 G84  C6   C8    aromatic  1.401  0.020  1.401
 G84  C6   C22   aromatic  1.385  0.020  1.385
 G84  C7   C9    aromatic  1.388  0.020  1.388
 G84  C7   C53   aromatic  1.389  0.020  1.389
 G84  C8   C19   aromatic  1.388  0.020  1.388
 G84  C9   C11   aromatic  1.389  0.020  1.389
 G84  C10  C15   aromatic  1.389  0.020  1.389
 G84  C11  C55   aromatic  1.386  0.020  1.386
 G84  C12  C29   single    1.527  0.020  1.527
 G84  C13  O15   single    1.424  0.020  1.424
 G84  C14  C25   single    1.518  0.020  1.518
 G84  C15  C16   aromatic  1.392  0.020  1.392
 G84  O15  C17   single    1.338  0.020  1.338
 G84  C16  C18   aromatic  1.392  0.020  1.392
 G84  C17  O19   double    1.214  0.020  1.214
 G84  C17  N21   single    1.343  0.020  1.343
 G84  C19  C20   aromatic  1.389  0.020  1.389
 G84  C20  C21   aromatic  1.391  0.020  1.391
 G84  C21  C22   aromatic  1.393  0.020  1.393
 G84  N21  C23   single    1.438  0.020  1.438
 G84  C23  C25   single    1.548  0.020  1.548
 G84  C23  C31   single    1.531  0.020  1.531
 G84  C25  O27   single    1.411  0.020  1.411
 G84  O27  C29   single    1.433  0.020  1.433
 G84  C29  C43   single    1.527  0.020  1.527
 G84  C29  C45   single    1.524  0.020  1.524
 G84  C31  N33   single    1.340  0.020  1.340
 G84  C31  O35   double    1.221  0.020  1.221
 G84  N33  C37   single    1.438  0.020  1.438
 G84  C37  C39   single    1.525  0.020  1.525
 G84  C37  C41   single    1.546  0.020  1.546
 G84  C39  O47   double    1.222  0.020  1.222
 G84  C39  N49   single    1.339  0.020  1.339
 G84  C41  C51   single    1.500  0.020  1.500
 G84  N49  C57   single    1.453  0.020  1.453
 G84  C51  C53   aromatic  1.392  0.020  1.392
 G84  C51  C55   aromatic  1.392  0.020  1.392
 G84  C57  C59   single    1.531  0.020  1.531
 G84  C57  C63   single    1.528  0.020  1.528
 G84  C59  C61   single    1.533  0.020  1.533
 G84  C61  C65   single    1.523  0.020  1.523
 G84  C61  C73   single    1.532  0.020  1.532
 G84  C63  C82   single    1.519  0.020  1.519
 G84  C65  O66   double    1.222  0.020  1.222
 G84  C65  N69   single    1.342  0.020  1.342
 G84  N69  C71   single    1.447  0.020  1.447
 G84  C71  C73   single    1.532  0.020  1.532
 G84  C82  C84   single    1.506  0.020  1.506
 G84  C84  O86   single    1.326  0.020  1.326
 G84  C84  O88   double    1.206  0.020  1.206
 G84  C3   H3    single    0.970  0.020  1.090
 G84  C3   H3A   single    0.970  0.020  1.090
 G84  C4   H4    single    0.970  0.020  1.090
 G84  C5   H5    single    0.970  0.020  1.090
 G84  C5   H5A   single    0.970  0.020  1.090
 G84  C5   H5B   single    0.970  0.020  1.090
 G84  C7   H7    single    0.930  0.020  1.080
 G84  C9   H9    single    0.930  0.020  1.080
 G84  C10  H10   single    0.930  0.020  1.080
 G84  C11  H11   single    0.930  0.020  1.080
 G84  C12  H12   single    0.970  0.020  1.090
 G84  C12  H12A  single    0.970  0.020  1.090
 G84  C12  H12B  single    0.970  0.020  1.090
 G84  C13  H13   single    0.970  0.020  1.090
 G84  C13  H13A  single    0.970  0.020  1.090
 G84  C14  H14   single    0.970  0.020  1.090
 G84  C14  H14A  single    0.970  0.020  1.090
 G84  C14  H14B  single    0.970  0.020  1.090
 G84  C15  H15   single    0.930  0.020  1.080
 G84  C16  H16   single    0.930  0.020  1.080
 G84  C18  H18   single    0.930  0.020  1.080
 G84  C19  H19   single    0.930  0.020  1.080
 G84  C20  H20   single    0.930  0.020  1.080
 G84  C21  H21   single    0.930  0.020  1.080
 G84  N21  HN21  single    0.860  0.020  1.020
 G84  C22  H22   single    0.930  0.020  1.080
 G84  C23  H23   single    0.970  0.020  1.090
 G84  C25  H25   single    0.970  0.020  1.090
 G84  N33  HN33  single    0.860  0.020  1.020
 G84  C37  H37   single    0.970  0.020  1.090
 G84  C41  H41   single    0.970  0.020  1.090
 G84  C41  H41A  single    0.970  0.020  1.090
 G84  C43  H43   single    0.970  0.020  1.090
 G84  C43  H43A  single    0.970  0.020  1.090
 G84  C43  H43B  single    0.970  0.020  1.090
 G84  C45  H45   single    0.970  0.020  1.090
 G84  C45  H45A  single    0.970  0.020  1.090
 G84  C45  H45B  single    0.970  0.020  1.090
 G84  N49  HN49  single    0.860  0.020  1.020
 G84  C53  H53   single    0.930  0.020  1.080
 G84  C55  H55   single    0.930  0.020  1.080
 G84  C57  H57   single    0.970  0.020  1.090
 G84  C59  H59   single    0.970  0.020  1.090
 G84  C59  H59A  single    0.970  0.020  1.090
 G84  C61  H61   single    0.970  0.020  1.090
 G84  C63  H63   single    0.970  0.020  1.090
 G84  C63  H63A  single    0.970  0.020  1.090
 G84  N69  HN69  single    0.860  0.020  1.020
 G84  C71  H71   single    0.970  0.020  1.090
 G84  C71  H71A  single    0.970  0.020  1.090
 G84  C73  H73   single    0.970  0.020  1.090
 G84  C73  H73A  single    0.970  0.020  1.090
 G84  C82  H82   single    0.970  0.020  1.090
 G84  C82  H82A  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
 G84  C10   C1   C8    130.84  3.000
 G84  C10   C1   C2    120.73  3.000
 G84  C8    C1   C2    108.43  3.000
 G84  C18   C2   C4    128.93  3.000
 G84  C18   C2   C1    120.55  3.000
 G84  C4    C2   C1    110.52  3.000
 G84  H3A   C3   H3    107.92  3.000
 G84  H3A   C3   O86   109.69  3.000
 G84  H3    C3   O86   109.72  3.000
 G84  H3A   C3   C5    111.01  3.000
 G84  H3    C3   C5    110.85  3.000
 G84  O86   C3   C5    107.65  3.000
 G84  H4    C4   C13   109.23  3.000
 G84  H4    C4   C6    111.51  3.000
 G84  C13   C4   C6    113.10  3.000
 G84  H4    C4   C2    110.81  3.000
 G84  C13   C4   C2    109.88  3.000
 G84  C6    C4   C2    102.16  3.000
 G84  H5B   C5   H5A   108.66  3.000
 G84  H5B   C5   H5    107.85  3.000
 G84  H5A   C5   H5    107.85  3.000
 G84  H5B   C5   C3    111.66  3.000
 G84  H5A   C5   C3    111.43  3.000
 G84  H5    C5   C3    109.24  3.000
 G84  C22   C6   C8    120.13  3.000
 G84  C22   C6   C4    129.69  3.000
 G84  C8    C6   C4    110.18  3.000
 G84  H7    C7   C53   119.79  3.000
 G84  H7    C7   C9    120.16  3.000
 G84  C53   C7   C9    120.05  3.000
 G84  C19   C8   C6    121.05  3.000
 G84  C19   C8   C1    130.29  3.000
 G84  C6    C8   C1    108.65  3.000
 G84  H9    C9   C11   119.82  3.000
 G84  H9    C9   C7    120.48  3.000
 G84  C11   C9   C7    119.70  3.000
 G84  H10   C10  C15   120.29  3.000
 G84  H10   C10  C1    121.09  3.000
 G84  C15   C10  C1    118.62  3.000
 G84  H11   C11  C55   119.90  3.000
 G84  H11   C11  C9    120.08  3.000
 G84  C55   C11  C9    120.02  3.000
 G84  H12B  C12  H12A  107.02  3.000
 G84  H12B  C12  H12   108.31  3.000
 G84  H12A  C12  H12   107.88  3.000
 G84  H12B  C12  C29   112.33  3.000
 G84  H12A  C12  C29   110.23  3.000
 G84  H12   C12  C29   110.89  3.000
 G84  H13A  C13  H13   108.25  3.000
 G84  H13A  C13  O15   109.05  3.000
 G84  H13   C13  O15   111.42  3.000
 G84  H13A  C13  C4    110.28  3.000
 G84  H13   C13  C4    109.79  3.000
 G84  O15   C13  C4    108.05  3.000
 G84  H14B  C14  H14A  107.62  3.000
 G84  H14B  C14  H14   108.36  3.000
 G84  H14A  C14  H14   107.72  3.000
 G84  H14B  C14  C25   111.19  3.000
 G84  H14A  C14  C25   110.07  3.000
 G84  H14   C14  C25   111.72  3.000
 G84  H15   C15  C16   119.60  3.000
 G84  H15   C15  C10   119.72  3.000
 G84  C16   C15  C10   120.68  3.000
 G84  C17   O15  C13   118.27  3.000
 G84  H16   C16  C18   119.75  3.000
 G84  H16   C16  C15   119.63  3.000
 G84  C18   C16  C15   120.62  3.000
 G84  N21   C17  O19   125.27  3.000
 G84  N21   C17  O15   110.61  3.000
 G84  O19   C17  O15   124.12  3.000
 G84  H18   C18  C16   120.08  3.000
 G84  H18   C18  C2    121.11  3.000
 G84  C16   C18  C2    118.81  3.000
 G84  H19   C19  C20   120.36  3.000
 G84  H19   C19  C8    121.04  3.000
 G84  C20   C19  C8    118.60  3.000
 G84  H20   C20  C21   119.66  3.000
 G84  H20   C20  C19   119.86  3.000
 G84  C21   C20  C19   120.48  3.000
 G84  H21   C21  C22   119.94  3.000
 G84  H21   C21  C20   119.11  3.000
 G84  C22   C21  C20   120.95  3.000
 G84  HN21  N21  C23   116.93  3.000
 G84  HN21  N21  C17   119.81  3.000
 G84  C23   N21  C17   122.19  3.000
 G84  H22   C22  C21   119.91  3.000
 G84  H22   C22  C6    121.32  3.000
 G84  C21   C22  C6    118.78  3.000
 G84  H23   C23  C31   108.41  3.000
 G84  H23   C23  C25   107.68  3.000
 G84  C31   C23  C25   112.12  3.000
 G84  H23   C23  N21   109.28  3.000
 G84  C31   C23  N21   107.48  3.000
 G84  C25   C23  N21   111.78  3.000
 G84  H25   C25  O27   111.14  3.000
 G84  H25   C25  C23   106.18  3.000
 G84  O27   C25  C23   109.20  3.000
 G84  H25   C25  C14   108.43  3.000
 G84  O27   C25  C14   109.12  3.000
 G84  C23   C25  C14   112.77  3.000
 G84  C29   O27  C25   119.07  3.000
 G84  C45   C29  C43   109.84  3.000
 G84  C45   C29  O27   104.28  3.000
 G84  C43   C29  O27   111.40  3.000
 G84  C45   C29  C12   109.87  3.000
 G84  C43   C29  C12   110.71  3.000
 G84  O27   C29  C12   110.55  3.000
 G84  O35   C31  N33   124.10  3.000
 G84  O35   C31  C23   121.38  3.000
 G84  N33   C31  C23   114.52  3.000
 G84  HN33  N33  C37   117.54  3.000
 G84  HN33  N33  C31   118.70  3.000
 G84  C37   N33  C31   123.61  3.000
 G84  H37   C37  C41   108.87  3.000
 G84  H37   C37  C39   110.07  3.000
 G84  C41   C37  C39   109.00  3.000
 G84  H37   C37  N33   108.61  3.000
 G84  C41   C37  N33   111.17  3.000
 G84  C39   C37  N33   109.10  3.000
 G84  N49   C39  O47   124.70  3.000
 G84  N49   C39  C37   114.20  3.000
 G84  O47   C39  C37   121.04  3.000
 G84  H41A  C41  H41   107.17  3.000
 G84  H41A  C41  C51   110.18  3.000
 G84  H41   C41  C51   110.77  3.000
 G84  H41A  C41  C37   108.79  3.000
 G84  H41   C41  C37   108.75  3.000
 G84  C51   C41  C37   111.07  3.000
 G84  H43B  C43  H43A  108.17  3.000
 G84  H43B  C43  H43   107.12  3.000
 G84  H43A  C43  H43   107.64  3.000
 G84  H43B  C43  C29   112.55  3.000
 G84  H43A  C43  C29   111.11  3.000
 G84  H43   C43  C29   110.05  3.000
 G84  H45B  C45  H45A  108.06  3.000
 G84  H45B  C45  H45   107.99  3.000
 G84  H45A  C45  H45   108.10  3.000
 G84  H45B  C45  C29   110.24  3.000
 G84  H45A  C45  C29   111.14  3.000
 G84  H45   C45  C29   111.19  3.000
 G84  HN49  N49  C57   116.96  3.000
 G84  HN49  N49  C39   117.94  3.000
 G84  C57   N49  C39   125.10  3.000
 G84  C55   C51  C53   118.71  3.000
 G84  C55   C51  C41   120.18  3.000
 G84  C53   C51  C41   121.02  3.000
 G84  H53   C53  C51   119.70  3.000
 G84  H53   C53  C7    119.59  3.000
 G84  C51   C53  C7    120.71  3.000
 G84  H55   C55  C51   119.61  3.000
 G84  H55   C55  C11   119.58  3.000
 G84  C51   C55  C11   120.81  3.000
 G84  H57   C57  C63   108.71  3.000
 G84  H57   C57  C59   109.51  3.000
 G84  C63   C57  C59   112.97  3.000
 G84  H57   C57  N49   106.51  3.000
 G84  C63   C57  N49   110.49  3.000
 G84  C59   C57  N49   108.46  3.000
 G84  H59A  C59  H59   106.31  3.000
 G84  H59A  C59  C61   107.23  3.000
 G84  H59   C59  C61   109.44  3.000
 G84  H59A  C59  C57   108.79  3.000
 G84  H59   C59  C57   108.07  3.000
 G84  C61   C59  C57   116.54  3.000
 G84  H61   C61  C73   111.38  3.000
 G84  H61   C61  C65   109.60  3.000
 G84  C73   C61  C65   102.92  3.000
 G84  H61   C61  C59   109.91  3.000
 G84  C73   C61  C59   111.59  3.000
 G84  C65   C61  C59   111.27  3.000
 G84  H63A  C63  H63   106.86  3.000
 G84  H63A  C63  C82   110.16  3.000
 G84  H63   C63  C82   109.38  3.000
 G84  H63A  C63  C57   109.61  3.000
 G84  H63   C63  C57   108.31  3.000
 G84  C82   C63  C57   112.35  3.000
 G84  N69   C65  O66   125.88  3.000
 G84  N69   C65  C61   107.64  3.000
 G84  O66   C65  C61   126.46  3.000
 G84  HN69  N69  C71   122.67  3.000
 G84  HN69  N69  C65   121.95  3.000
 G84  C71   N69  C65   114.95  3.000
 G84  H71A  C71  H71   107.68  3.000
 G84  H71A  C71  C73   112.19  3.000
 G84  H71   C71  C73   112.48  3.000
 G84  H71A  C71  N69   111.23  3.000
 G84  H71   C71  N69   111.10  3.000
 G84  C73   C71  N69   102.18  3.000
 G84  H73A  C73  H73   107.71  3.000
 G84  H73A  C73  C71   109.65  3.000
 G84  H73   C73  C71   112.23  3.000
 G84  H73A  C73  C61   109.94  3.000
 G84  H73   C73  C61   113.06  3.000
 G84  C71   C73  C61   104.21  3.000
 G84  H82A  C82  H82   105.61  3.000
 G84  H82A  C82  C84   107.84  3.000
 G84  H82   C82  C84   108.29  3.000
 G84  H82A  C82  C63   110.37  3.000
 G84  H82   C82  C63   111.24  3.000
 G84  C84   C82  C63   113.15  3.000
 G84  O88   C84  O86   123.50  3.000
 G84  O88   C84  C82   125.12  3.000
 G84  O86   C84  C82   111.38  3.000
 G84  C84   O86  C3    118.31  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
 G84  CONST_01  C16   C18  C2   C1      0.00   0.0  0
 G84  CONST_02  C22   C6   C8   C1    180.00   0.0  0
 G84  CONST_03  C20   C19  C8   C1    180.00   0.0  0
 G84  CONST_04  C16   C15  C10  C1      0.00   0.0  0
 G84  CONST_05  C6    C8   C1   C2      0.00   0.0  0
 G84  CONST_06  C19   C8   C1   C2    180.00   0.0  0
 G84  CONST_07  C15   C10  C1   C2      0.00   0.0  0
 G84  CONST_08  C15   C16  C18  C2      0.00   0.0  0
 G84  CONST_09  C10   C1   C8   C6    180.00   0.0  0
 G84  CONST_10  C20   C19  C8   C6      0.00   0.0  0
 G84  CONST_11  C20   C21  C22  C6      0.00   0.0  0
 G84  CONST_12  C55   C11  C9   C7      0.00   0.0  0
 G84  CONST_13  C55   C51  C53  C7      0.00   0.0  0
 G84  CONST_14  C18   C2   C1   C8    180.00   0.0  0
 G84  CONST_15  C15   C10  C1   C8    180.00   0.0  0
 G84  CONST_16  C21   C22  C6   C8      0.00   0.0  0
 G84  CONST_17  C21   C20  C19  C8      0.00   0.0  0
 G84  CONST_18  C51   C53  C7   C9      0.00   0.0  0
 G84  CONST_19  C51   C55  C11  C9      0.00   0.0  0
 G84  CONST_20  C18   C2   C1   C10     0.00   0.0  0
 G84  CONST_21  C19   C8   C1   C10     0.00   0.0  0
 G84  CONST_22  C18   C16  C15  C10     0.00   0.0  0
 G84  CONST_23  C53   C7   C9   C11     0.00   0.0  0
 G84  CONST_24  C53   C51  C55  C11     0.00   0.0  0
 G84  CONST_25  C22   C6   C8   C19     0.00   0.0  0
 G84  CONST_26  C22   C21  C20  C19     0.00   0.0  0
 G84  CONST_27  C71   N69  C65  C61     0.00   0.0  0
 G84  CONST_28  C41   C51  C53  C7    180.00   0.0  0
 G84  CONST_29  C41   C51  C55  C11   180.00   0.0  0
 G84  CONST_30  C71   N69  C65  O66   180.00   0.0  0
 G84  CONST_31  H18   C18  C2   C1    180.00   0.0  0
 G84  CONST_32  H19   C19  C8   C1      0.00   0.0  0
 G84  CONST_33  H15   C15  C10  C1    180.00   0.0  0
 G84  CONST_34  H10   C10  C1   C2    180.00   0.0  0
 G84  CONST_35  H16   C16  C18  C2    180.00   0.0  0
 G84  CONST_36  H22   C22  C6   C4      0.00   0.0  0
 G84  CONST_37  H21   C21  C22  C6    180.00   0.0  0
 G84  CONST_38  H11   C11  C9   C7    180.00   0.0  0
 G84  CONST_39  H20   C20  C19  C8    180.00   0.0  0
 G84  CONST_40  H53   C53  C7   C9    180.00   0.0  0
 G84  CONST_41  H55   C55  C11  C9    180.00   0.0  0
 G84  CONST_42  H7    C7   C9   C11   180.00   0.0  0
 G84  CONST_43  H9    C9   C7   C53   180.00   0.0  0
 G84  CONST_44  HN69  N69  C65  C61   180.00   0.0  0
 G84  CONST_45  C37   N33  C31  C23   180.00   0.0  0
 G84  CONST_46  C37   N33  C31  O35     0.00   0.0  0
 G84  CONST_47  C57   N49  C39  C37   180.00   0.0  0
 G84  CONST_48  C57   N49  C39  O47     0.00   0.0  0
 G84  CONST_49  HN33  N33  C31  C23     0.00   0.0  0
 G84  CONST_50  HN49  N49  C39  C37     0.00   0.0  0
 G84  Var_01    N69   C71  C73  C61   -26.93  30.0  1
 G84  Var_02    C73   C71  N69  C65    17.78  30.0  1
 G84  Var_03    C53   C51  C41  C37    90.88  30.0  2
 G84  Var_04    C82   C84  O86  C3   -179.88  30.0  1
 G84  Var_05    O19   C17  O15  C13    -2.75  30.0  3
 G84  Var_06    C23   N21  C17  O15   172.68  30.0  2
 G84  Var_07    C43   C29  O27  C25   -61.89  30.0  3
 G84  Var_08    C84   C82  C63  C57   178.79  30.0  3
 G84  Var_09    O86   C84  C82  C63   168.53  30.0  3
 G84  Var_10    H43   C43  C29  C12    59.82  30.0  3
 G84  Var_11    H45   C45  C29  C12    57.81  30.0  3
 G84  Var_12    H13   C13  O15  C17    34.92  30.0  3
 G84  Var_13    H12   C12  C29  O27    54.40  30.0  3
 G84  Var_14    H3    C3   O86  C84    55.39  30.0  1
 G84  Var_15    H5    C5   C3   O86  -179.56  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
 G84  chir_01  C4   C2   C6   C13  negativ
 G84  chir_02  C23  N21  C25  C31  negativ
 G84  chir_03  C25  O27  C23  C14  negativ
 G84  chir_04  C37  N33  C41  C39  negativ
 G84  chir_05  C57  N49  C59  C63  negativ
 G84  chir_06  C61  C73  C65  C59  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
 G84  plan-1  C82   0.020
 G84  plan-1  C84   0.020
 G84  plan-1  O86   0.020
 G84  plan-1  O88   0.020
 G84  plan-2  C7    0.020
 G84  plan-2  C9    0.020
 G84  plan-2  C11   0.020
 G84  plan-2  C41   0.020
 G84  plan-2  C51   0.020
 G84  plan-2  C53   0.020
 G84  plan-2  C55   0.020
 G84  plan-2  H9    0.020
 G84  plan-2  H11   0.020
 G84  plan-2  H53   0.020
 G84  plan-2  H55   0.020
 G84  plan-2  H7    0.020
 G84  plan-3  C1    0.020
 G84  plan-3  C2    0.020
 G84  plan-3  C4    0.020
 G84  plan-3  C6    0.020
 G84  plan-3  C8    0.020
 G84  plan-3  C10   0.020
 G84  plan-3  C15   0.020
 G84  plan-3  C16   0.020
 G84  plan-3  C18   0.020
 G84  plan-3  C19   0.020
 G84  plan-3  C20   0.020
 G84  plan-3  C21   0.020
 G84  plan-3  C22   0.020
 G84  plan-3  H10   0.020
 G84  plan-3  H15   0.020
 G84  plan-3  H16   0.020
 G84  plan-3  H18   0.020
 G84  plan-3  H19   0.020
 G84  plan-3  H20   0.020
 G84  plan-3  H21   0.020
 G84  plan-3  H22   0.020
 G84  plan-4  C23   0.020
 G84  plan-4  C31   0.020
 G84  plan-4  N33   0.020
 G84  plan-4  O35   0.020
 G84  plan-4  C37   0.020
 G84  plan-4  HN33  0.020
 G84  plan-5  C37   0.020
 G84  plan-5  C39   0.020
 G84  plan-5  O47   0.020
 G84  plan-5  N49   0.020
 G84  plan-5  C57   0.020
 G84  plan-5  HN49  0.020
 G84  plan-6  C61   0.020
 G84  plan-6  C65   0.020
 G84  plan-6  O66   0.020
 G84  plan-6  N69   0.020
 G84  plan-6  C71   0.020
 G84  plan-6  HN69  0.020
 G84  plan-7  O15   0.020
 G84  plan-7  C17   0.020
 G84  plan-7  O19   0.020
 G84  plan-7  N21   0.020

