# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:55:05 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-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](COC(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
 G85  G85  N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-[(1R)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}butyl]-L-phenylalaninamide  peptide  95  47  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G85
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
 G85  C17   C  C     0   0.766   -4.8520  -0.1924   1.0675
 G85  O19   O  O     0  -0.524   -4.9851  -0.2370   2.2749
 G85  O15   O  O2    0  -0.480   -5.8719  -0.1832   0.2026
 G85  C13   C  CH2   0  -0.240   -7.1910  -0.2571   0.7574
 G85  C4    C  CR6   0   0.075   -8.1499  -0.2318  -0.3931
 G85  C2    C  CR16  0  -0.285   -8.4211  -1.3956  -1.1082
 G85  C1    C  CR16  0  -0.243   -9.2871  -1.3709  -2.1920
 G85  C10   C  CR16  0  -0.261   -9.8926  -0.1789  -2.5711
 G85  C8    C  CR16  0  -0.242   -9.6292   0.9855  -1.8623
 G85  C6    C  CR16  0  -0.295   -8.7595   0.9573  -0.7798
 G85  C31   C  C     0   0.578   -1.3790   0.5296   0.2071
 G85  N21   N  NH1   0  -0.664   -3.6757  -0.1443   0.4224
 G85  C12   C  CH3   0  -0.679   -1.2969  -4.3640   1.4845
 G85  C45   C  CH3   0  -0.683    0.6421  -2.8914   0.8662
 G85  C43   C  CH3   0  -0.665   -0.7360  -3.9488  -0.9185
 G85  C23   C  CH1   0  -0.244   -2.4206  -0.1175   1.1220
 G85  C25   C  CH2   0  -0.144   -1.9435  -1.5102   1.5353
 G85  C29   C  CT    0   0.212   -0.7642  -3.3447   0.4802
 G85  O27   O  O2    0  -0.496   -1.6392  -2.2201   0.3673
 G85  N33   N  NH1   0  -0.633   -0.2208   0.8202   0.8204
 G85  C37   C  CH1   0  -0.210    0.9240   1.3871   0.1516
 G85  C39   C  C     0   0.579    2.1325   0.5078   0.4612
 G85  O47   O  O     0  -0.490    2.4273   0.2512   1.6196
 G85  C41   C  CH2   0  -0.527    1.1892   2.8300   0.6085
 G85  C51   C  CR6   0   0.146   -0.0025   3.7069   0.3550
 G85  C53   C  CR16  0  -0.305   -0.9535   3.9198   1.3488
 G85  C55   C  CR16  0  -0.296   -0.2068   4.2798  -0.8978
 G85  C7    C  CR16  0  -0.240   -2.0831   4.6879   1.0982
 G85  C11   C  CR16  0  -0.241   -1.3322   5.0506  -1.1525
 G85  C9    C  CR16  0  -0.271   -2.2762   5.2552  -0.1540
 G85  O86   O  O2    0  -0.460    6.9955   2.7933   0.6303
 G85  C3    C  CH2   0  -0.181    8.1975   3.5675   0.4943
 G85  C5    C  CH3   0  -0.690    8.1851   4.6289   1.5672
 G85  N49   N  NH1   0  -0.639    2.8053   0.0668  -0.6086
 G85  C57   C  CH1   0  -0.096    3.9494  -0.8275  -0.5485
 G85  C59   C  CH2   0  -0.436    3.6906  -1.9928  -1.5061
 G85  C61   C  CH1   0  -0.411    4.7218  -3.1274  -1.4831
 G85  C63   C  CH2   0  -0.416    5.2509  -0.0930  -0.8641
 G85  C65   C  C     0   0.544    4.7956  -3.7599  -0.0997
 G85  O66   O  O     0  -0.493    5.3727  -3.3072   0.8770
 G85  N69   N  NH1   0  -0.617    4.0818  -4.8974  -0.1372
 G85  C71   C  CH2   0  -0.268    3.4809  -5.1954  -1.4193
 G85  C73   C  CH2   0  -0.466    4.2845  -4.2996  -2.3663
 G85  C82   C  CH2   0  -0.591    5.5027   1.0780   0.0704
 G85  C84   C  C     0   0.613    6.8072   1.7784  -0.2027
 G85  O88   O  O     0  -0.455    7.5924   1.4720  -1.0658
 G85  H13   H  HCH2  0   0.248   -7.3664   0.5865   1.4278
 G85  H13A  H  HCH2  0   0.247   -7.2998  -1.1769   1.3361
 G85  H2    H  HCR6  0   0.255   -7.9560  -2.3288  -0.8126
 G85  H1    H  HCR6  0   0.258   -9.4919  -2.2820  -2.7391
 G85  H10   H  HCR6  0   0.259  -10.5710  -0.1595  -3.4141
 G85  H8    H  HCR6  0   0.259  -10.1017   1.9157  -2.1501
 G85  H6    H  HCR6  0   0.255   -8.5581   1.8680  -0.2280
 G85  HN21  H  HNH1  0   0.401   -3.6520  -0.0900  -0.5848
 G85  H12   H  HCH3  0   0.236   -0.6470  -5.2396   1.5118
 G85  H12A  H  HCH3  0   0.234   -1.3361  -3.9624   2.4990
 G85  H12B  H  HCH3  0   0.234   -2.2994  -4.6992   1.2118
 G85  H45   H  HCH3  0   0.228    1.3392  -3.7290   0.8172
 G85  H45A  H  HCH3  0   0.234    0.9936  -2.1210   0.1794
 G85  H45B  H  HCH3  0   0.236    0.6953  -2.4867   1.8775
 G85  H43   H  HCH3  0   0.235   -1.7283  -4.2794  -1.2294
 G85  H43A  H  HCH3  0   0.231   -0.3709  -3.2227  -1.6474
 G85  H43B  H  HCH3  0   0.224   -0.0708  -4.8128  -0.9480
 G85  H23   H  HCH1  0   0.293   -2.5202   0.4861   2.0293
 G85  H25   H  HCH2  0   0.212   -1.0824  -1.4045   2.2052
 G85  H25A  H  HCH2  0   0.236   -2.7342  -1.9950   2.1202
 G85  HN33  H  HNH1  0   0.402   -0.1327   0.6543   1.8117
 G85  H37   H  HCH1  0   0.290    0.7107   1.3872  -0.9174
 G85  H41   H  HCH2  0   0.263    1.4448   2.8284   1.6704
 G85  H41A  H  HCH2  0   0.265    2.0622   3.2069   0.0690
 G85  H53   H  HCR6  0   0.245   -0.8076   3.4882   2.3321
 G85  H55   H  HCR6  0   0.245    0.5248   4.1225  -1.6822
 G85  H7    H  HCR6  0   0.252   -2.8110   4.8460   1.8839
 G85  H11   H  HCR6  0   0.252   -1.4718   5.4933  -2.1307
 G85  H9    H  HCR6  0   0.252   -3.1541   5.8574  -0.3499
 G85  H3    H  HCH2  0   0.234    9.0687   2.9178   0.5988
 G85  H3A   H  HCH2  0   0.234    8.2337   4.0184  -0.4995
 G85  H5    H  HCH3  0   0.236    7.3309   5.2973   1.4615
 G85  H5A   H  HCH3  0   0.236    8.1632   4.1903   2.5649
 G85  H5B   H  HCH3  0   0.239    9.0910   5.2291   1.4876
 G85  HN49  H  HNH1  0   0.402    2.4849   0.3479  -1.5230
 G85  H57   H  HCH1  0   0.257    3.9942  -1.2005   0.4748
 G85  H59   H  HCH2  0   0.248    2.6999  -2.4010  -1.2854
 G85  H59A  H  HCH2  0   0.251    3.6409  -1.6073  -2.5299
 G85  H61   H  HCH1  0   0.282    5.7042  -2.7486  -1.7692
 G85  H63   H  HCH2  0   0.248    6.0751  -0.8036  -0.7835
 G85  H63A  H  HCH2  0   0.232    5.2302   0.2497  -1.9026
 G85  HN69  H  HNH1  0   0.398    3.9012  -5.4443   0.6907
 G85  H71   H  HCH2  0   0.259    3.5759  -6.2531  -1.6622
 G85  H71A  H  HCH2  0   0.233    2.4145  -4.9479  -1.4241
 G85  H73   H  HCH2  0   0.256    3.7056  -3.9895  -3.2359
 G85  H73A  H  HCH2  0   0.261    5.1605  -4.8410  -2.7259
 G85  H82   H  HCH2  0   0.273    4.7032   1.8201  -0.0065
 G85  H82A  H  HCH2  0   0.278    5.5016   0.7463   1.1131
 G85  O35   O  O     0  -0.471   -1.5969   0.7360  -0.9733

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
 G85  C1   C2    aromatic  1.387  0.020  1.387
 G85  C1   C10   aromatic  1.390  0.020  1.390
 G85  C2   C4    aromatic  1.393  0.020  1.393
 G85  C3   C5    single    1.509  0.020  1.509
 G85  C3   O86   single    1.436  0.020  1.436
 G85  C4   C6    aromatic  1.391  0.020  1.391
 G85  C4   C13   single    1.498  0.020  1.498
 G85  C6   C8    aromatic  1.389  0.020  1.389
 G85  C7   C9    aromatic  1.388  0.020  1.388
 G85  C7   C53   aromatic  1.389  0.020  1.389
 G85  C8   C10   aromatic  1.388  0.020  1.388
 G85  C9   C11   aromatic  1.389  0.020  1.389
 G85  C11  C55   aromatic  1.388  0.020  1.388
 G85  C12  C29   single    1.527  0.020  1.527
 G85  C13  O15   single    1.433  0.020  1.433
 G85  O15  C17   single    1.337  0.020  1.337
 G85  C17  O19   double    1.216  0.020  1.216
 G85  C17  N21   single    1.342  0.020  1.342
 G85  N21  C23   single    1.437  0.020  1.437
 G85  C23  C25   single    1.529  0.020  1.529
 G85  C23  C31   single    1.530  0.020  1.530
 G85  C25  O27   single    1.400  0.020  1.400
 G85  O27  C29   single    1.429  0.020  1.429
 G85  C29  C43   single    1.524  0.020  1.524
 G85  C29  C45   single    1.527  0.020  1.527
 G85  C31  N33   single    1.342  0.020  1.342
 G85  C31  O35   double    1.218  0.020  1.218
 G85  N33  C37   single    1.442  0.020  1.442
 G85  C37  C39   single    1.526  0.020  1.526
 G85  C37  C41   single    1.537  0.020  1.537
 G85  C39  O47   double    1.223  0.020  1.223
 G85  C39  N49   single    1.339  0.020  1.339
 G85  C41  C51   single    1.501  0.020  1.501
 G85  N49  C57   single    1.453  0.020  1.453
 G85  C51  C53   aromatic  1.392  0.020  1.392
 G85  C51  C55   aromatic  1.393  0.020  1.393
 G85  C57  C59   single    1.530  0.020  1.530
 G85  C57  C63   single    1.527  0.020  1.527
 G85  C59  C61   single    1.533  0.020  1.533
 G85  C61  C65   single    1.523  0.020  1.523
 G85  C61  C73   single    1.532  0.020  1.532
 G85  C63  C82   single    1.519  0.020  1.519
 G85  C65  O66   double    1.221  0.020  1.221
 G85  C65  N69   single    1.343  0.020  1.343
 G85  N69  C71   single    1.447  0.020  1.447
 G85  C71  C73   single    1.531  0.020  1.531
 G85  C82  C84   single    1.506  0.020  1.506
 G85  C84  O86   single    1.326  0.020  1.326
 G85  C84  O88   double    1.206  0.020  1.206
 G85  C1   H1    single    0.930  0.020  1.080
 G85  C2   H2    single    0.930  0.020  1.080
 G85  C3   H3    single    0.970  0.020  1.090
 G85  C3   H3A   single    0.970  0.020  1.090
 G85  C5   H5    single    0.970  0.020  1.090
 G85  C5   H5A   single    0.970  0.020  1.090
 G85  C5   H5B   single    0.970  0.020  1.090
 G85  C6   H6    single    0.930  0.020  1.080
 G85  C7   H7    single    0.930  0.020  1.080
 G85  C8   H8    single    0.930  0.020  1.080
 G85  C9   H9    single    0.930  0.020  1.080
 G85  C10  H10   single    0.930  0.020  1.080
 G85  C11  H11   single    0.930  0.020  1.080
 G85  C12  H12   single    0.970  0.020  1.090
 G85  C12  H12A  single    0.970  0.020  1.090
 G85  C12  H12B  single    0.970  0.020  1.090
 G85  C13  H13   single    0.970  0.020  1.090
 G85  C13  H13A  single    0.970  0.020  1.090
 G85  N21  HN21  single    0.860  0.020  1.020
 G85  C23  H23   single    0.970  0.020  1.090
 G85  C25  H25   single    0.970  0.020  1.090
 G85  C25  H25A  single    0.970  0.020  1.090
 G85  N33  HN33  single    0.860  0.020  1.020
 G85  C37  H37   single    0.970  0.020  1.090
 G85  C41  H41   single    0.970  0.020  1.090
 G85  C41  H41A  single    0.970  0.020  1.090
 G85  C43  H43   single    0.970  0.020  1.090
 G85  C43  H43A  single    0.970  0.020  1.090
 G85  C43  H43B  single    0.970  0.020  1.090
 G85  C45  H45   single    0.970  0.020  1.090
 G85  C45  H45A  single    0.970  0.020  1.090
 G85  C45  H45B  single    0.970  0.020  1.090
 G85  N49  HN49  single    0.860  0.020  1.020
 G85  C53  H53   single    0.930  0.020  1.080
 G85  C55  H55   single    0.930  0.020  1.080
 G85  C57  H57   single    0.970  0.020  1.090
 G85  C59  H59   single    0.970  0.020  1.090
 G85  C59  H59A  single    0.970  0.020  1.090
 G85  C61  H61   single    0.970  0.020  1.090
 G85  C63  H63   single    0.970  0.020  1.090
 G85  C63  H63A  single    0.970  0.020  1.090
 G85  N69  HN69  single    0.860  0.020  1.020
 G85  C71  H71   single    0.970  0.020  1.090
 G85  C71  H71A  single    0.970  0.020  1.090
 G85  C73  H73   single    0.970  0.020  1.090
 G85  C73  H73A  single    0.970  0.020  1.090
 G85  C82  H82   single    0.970  0.020  1.090
 G85  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
 G85  N21   C17  O15   110.93  3.000
 G85  N21   C17  O19   125.07  3.000
 G85  O15   C17  O19   124.00  3.000
 G85  C13   O15  C17   116.83  3.000
 G85  H13A  C13  H13   108.02  3.000
 G85  H13A  C13  C4    110.94  3.000
 G85  H13   C13  C4    110.84  3.000
 G85  H13A  C13  O15   109.89  3.000
 G85  H13   C13  O15   110.23  3.000
 G85  C4    C13  O15   106.92  3.000
 G85  C6    C4   C2    119.09  3.000
 G85  C6    C4   C13   120.56  3.000
 G85  C2    C4   C13   120.33  3.000
 G85  H2    C2   C1    119.75  3.000
 G85  H2    C2   C4    119.73  3.000
 G85  C1    C2   C4    120.52  3.000
 G85  H1    C1   C10   120.11  3.000
 G85  H1    C1   C2    119.87  3.000
 G85  C10   C1   C2    120.02  3.000
 G85  H10   C10  C8    120.10  3.000
 G85  H10   C10  C1    120.07  3.000
 G85  C8    C10  C1    119.83  3.000
 G85  H8    C8   C6    119.87  3.000
 G85  H8    C8   C10   120.15  3.000
 G85  C6    C8   C10   119.98  3.000
 G85  H6    C6   C8    119.74  3.000
 G85  H6    C6   C4    119.69  3.000
 G85  C8    C6   C4    120.56  3.000
 G85  N33   C31  C23   113.93  3.000
 G85  N33   C31  O35   124.09  3.000
 G85  C23   C31  O35   121.96  3.000
 G85  HN21  N21  C23   117.68  3.000
 G85  HN21  N21  C17   120.15  3.000
 G85  C23   N21  C17   122.14  3.000
 G85  H12B  C12  H12A  108.18  3.000
 G85  H12B  C12  H12   107.88  3.000
 G85  H12A  C12  H12   107.06  3.000
 G85  H12B  C12  C29   111.16  3.000
 G85  H12A  C12  C29   112.22  3.000
 G85  H12   C12  C29   110.16  3.000
 G85  H45B  C45  H45A  107.83  3.000
 G85  H45B  C45  H45   107.18  3.000
 G85  H45A  C45  H45   107.95  3.000
 G85  H45B  C45  C29   112.92  3.000
 G85  H45A  C45  C29   110.33  3.000
 G85  H45   C45  C29   110.44  3.000
 G85  H43B  C43  H43A  107.74  3.000
 G85  H43B  C43  H43   107.86  3.000
 G85  H43A  C43  H43   108.39  3.000
 G85  H43B  C43  C29   110.50  3.000
 G85  H43A  C43  C29   110.82  3.000
 G85  H43   C43  C29   111.40  3.000
 G85  H23   C23  C25   107.86  3.000
 G85  H23   C23  N21   109.54  3.000
 G85  C25   C23  N21   112.77  3.000
 G85  H23   C23  C31   108.94  3.000
 G85  C25   C23  C31   109.54  3.000
 G85  N21   C23  C31   108.14  3.000
 G85  H25A  C25  H25   106.45  3.000
 G85  H25A  C25  O27   112.18  3.000
 G85  H25   C25  O27   112.83  3.000
 G85  H25A  C25  C23   108.78  3.000
 G85  H25   C25  C23   108.81  3.000
 G85  O27   C25  C23   107.70  3.000
 G85  O27   C29  C43   104.52  3.000
 G85  C43   C29  C45   109.43  3.000
 G85  O27   C29  C45   110.49  3.000
 G85  C45   C29  C12   110.68  3.000
 G85  C43   C29  C12   110.22  3.000
 G85  O27   C29  C12   111.33  3.000
 G85  C29   O27  C25   117.78  3.000
 G85  HN33  N33  C37   116.80  3.000
 G85  HN33  N33  C31   119.26  3.000
 G85  C37   N33  C31   123.93  3.000
 G85  H37   C37  C41   108.98  3.000
 G85  H37   C37  C39   110.73  3.000
 G85  C41   C37  C39   110.12  3.000
 G85  H37   C37  N33   107.43  3.000
 G85  C41   C37  N33   111.61  3.000
 G85  C39   C37  N33   107.95  3.000
 G85  N49   C39  O47   124.54  3.000
 G85  N49   C39  C37   115.20  3.000
 G85  O47   C39  C37   120.27  3.000
 G85  H41A  C41  H41   107.06  3.000
 G85  H41A  C41  C51   110.44  3.000
 G85  H41   C41  C51   110.54  3.000
 G85  H41A  C41  C37   108.35  3.000
 G85  H41   C41  C37   109.15  3.000
 G85  C51   C41  C37   111.18  3.000
 G85  C55   C51  C53   118.63  3.000
 G85  C55   C51  C41   120.58  3.000
 G85  C53   C51  C41   120.74  3.000
 G85  H53   C53  C7    119.57  3.000
 G85  H53   C53  C51   119.67  3.000
 G85  C7    C53  C51   120.76  3.000
 G85  H55   C55  C11   119.68  3.000
 G85  H55   C55  C51   119.48  3.000
 G85  C11   C55  C51   120.84  3.000
 G85  H7    C7   C9    120.09  3.000
 G85  H7    C7   C53   119.78  3.000
 G85  C9    C7   C53   120.12  3.000
 G85  H11   C11  C9    120.10  3.000
 G85  H11   C11  C55   119.84  3.000
 G85  C9    C11  C55   120.07  3.000
 G85  H9    C9   C11   120.20  3.000
 G85  H9    C9   C7    120.22  3.000
 G85  C11   C9   C7    119.58  3.000
 G85  C84   O86  C3    118.15  3.000
 G85  H3A   C3   H3    107.84  3.000
 G85  H3A   C3   C5    110.91  3.000
 G85  H3    C3   C5    110.92  3.000
 G85  H3A   C3   O86   109.67  3.000
 G85  H3    C3   O86   109.76  3.000
 G85  C5    C3   O86   107.75  3.000
 G85  H5B   C5   H5A   107.77  3.000
 G85  H5B   C5   H5    107.86  3.000
 G85  H5A   C5   H5    108.65  3.000
 G85  H5B   C5   C3    109.19  3.000
 G85  H5A   C5   C3    111.58  3.000
 G85  H5    C5   C3    111.64  3.000
 G85  HN49  N49  C57   117.32  3.000
 G85  HN49  N49  C39   118.23  3.000
 G85  C57   N49  C39   124.43  3.000
 G85  H57   C57  C63   108.87  3.000
 G85  H57   C57  C59   109.50  3.000
 G85  C63   C57  C59   112.39  3.000
 G85  H57   C57  N49   106.36  3.000
 G85  C63   C57  N49   111.49  3.000
 G85  C59   C57  N49   108.03  3.000
 G85  H59A  C59  H59   106.19  3.000
 G85  H59A  C59  C61   107.76  3.000
 G85  H59   C59  C61   109.26  3.000
 G85  H59A  C59  C57   108.94  3.000
 G85  H59   C59  C57   108.12  3.000
 G85  C61   C59  C57   116.12  3.000
 G85  H61   C61  C73   111.81  3.000
 G85  H61   C61  C65   109.81  3.000
 G85  C73   C61  C65   102.70  3.000
 G85  H61   C61  C59   110.16  3.000
 G85  C73   C61  C59   111.45  3.000
 G85  C65   C61  C59   110.71  3.000
 G85  H63A  C63  H63   106.77  3.000
 G85  H63A  C63  C82   110.23  3.000
 G85  H63   C63  C82   109.35  3.000
 G85  H63A  C63  C57   109.31  3.000
 G85  H63   C63  C57   108.37  3.000
 G85  C82   C63  C57   112.63  3.000
 G85  N69   C65  O66   125.96  3.000
 G85  N69   C65  C61   107.49  3.000
 G85  O66   C65  C61   126.53  3.000
 G85  HN69  N69  C71   122.77  3.000
 G85  HN69  N69  C65   122.10  3.000
 G85  C71   N69  C65   114.82  3.000
 G85  H71A  C71  H71   107.67  3.000
 G85  H71A  C71  C73   112.10  3.000
 G85  H71   C71  C73   112.60  3.000
 G85  H71A  C71  N69   111.22  3.000
 G85  H71   C71  N69   111.18  3.000
 G85  C73   C71  N69   102.10  3.000
 G85  H73A  C73  H73   107.75  3.000
 G85  H73A  C73  C71   109.57  3.000
 G85  H73   C73  C71   112.41  3.000
 G85  H73A  C73  C61   109.92  3.000
 G85  H73   C73  C61   113.21  3.000
 G85  C71   C73  C61   103.94  3.000
 G85  H82A  C82  H82   105.78  3.000
 G85  H82A  C82  C84   108.35  3.000
 G85  H82   C82  C84   107.76  3.000
 G85  H82A  C82  C63   110.64  3.000
 G85  H82   C82  C63   111.01  3.000
 G85  C84   C82  C63   112.99  3.000
 G85  O88   C84  C82   125.14  3.000
 G85  O88   C84  O86   123.45  3.000
 G85  C82   C84  O86   111.41  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
 G85  CONST_01  C10   C1   C2   C4      0.00   0.0  0
 G85  CONST_02  C10   C8   C6   C4      0.00   0.0  0
 G85  CONST_03  C8    C10  C1   C2      0.00   0.0  0
 G85  CONST_04  C8    C6   C4   C2      0.00   0.0  0
 G85  CONST_05  C6    C4   C2   C1      0.00   0.0  0
 G85  CONST_06  C6    C8   C10  C1      0.00   0.0  0
 G85  CONST_07  C9    C7   C53  C51     0.00   0.0  0
 G85  CONST_08  C9    C11  C55  C51     0.00   0.0  0
 G85  CONST_09  C11   C9   C7   C53     0.00   0.0  0
 G85  CONST_10  C11   C55  C51  C53     0.00   0.0  0
 G85  CONST_11  C7    C9   C11  C55     0.00   0.0  0
 G85  CONST_12  C7    C53  C51  C55     0.00   0.0  0
 G85  CONST_13  C71   N69  C65  C61     0.00   0.0  0
 G85  CONST_14  C1    C2   C4   C13   180.00   0.0  0
 G85  CONST_15  C8    C6   C4   C13   180.00   0.0  0
 G85  CONST_16  C7    C53  C51  C41   180.00   0.0  0
 G85  CONST_17  C11   C55  C51  C41   180.00   0.0  0
 G85  CONST_18  C71   N69  C65  O66   180.00   0.0  0
 G85  CONST_19  H1    C1   C2   C4    180.00   0.0  0
 G85  CONST_20  H8    C8   C6   C4    180.00   0.0  0
 G85  CONST_21  H10   C10  C1   C2    180.00   0.0  0
 G85  CONST_22  H6    C6   C4   C2    180.00   0.0  0
 G85  CONST_23  H2    C2   C1   C10   180.00   0.0  0
 G85  CONST_24  H7    C7   C53  C51   180.00   0.0  0
 G85  CONST_25  H11   C11  C55  C51   180.00   0.0  0
 G85  CONST_26  H9    C9   C7   C53   180.00   0.0  0
 G85  CONST_27  H55   C55  C51  C53   180.00   0.0  0
 G85  CONST_28  H53   C53  C51  C55   180.00   0.0  0
 G85  CONST_29  HN69  N69  C65  C61   180.00   0.0  0
 G85  CONST_30  C37   N33  C31  O35     0.00   0.0  0
 G85  CONST_31  C37   N33  C31  C23   180.00   0.0  0
 G85  CONST_32  C57   N49  C39  C37   180.00   0.0  0
 G85  CONST_33  C57   N49  C39  O47     0.00   0.0  0
 G85  CONST_34  HN33  N33  C31  O35   180.00   0.0  0
 G85  CONST_35  HN49  N49  C39  C37     0.00   0.0  0
 G85  Var_01    N69   C71  C73  C61   -28.02  30.0  1
 G85  Var_02    C73   C71  N69  C65    17.83  30.0  1
 G85  Var_03    C2    C4   C13  O15    81.40  30.0  3
 G85  Var_04    C53   C51  C41  C37    93.81  30.0  2
 G85  Var_05    C4    C13  O15  C17  -179.97  30.0  1
 G85  Var_06    C23   N21  C17  O19    -1.11  30.0  2
 G85  Var_07    N21   C17  O15  C13   178.83  30.0  3
 G85  Var_08    C63   C82  C84  O86  -179.96  30.0  1
 G85  Var_09    C82   C84  O86  C3   -179.79  30.0  2
 G85  Var_10    C84   C82  C63  C57   177.99  30.0  3
 G85  Var_11    H43   C43  C29  C12    58.37  30.0  3
 G85  Var_12    H45   C45  C29  C12    64.06  30.0  3
 G85  Var_13    H12   C12  C29  C45   -60.06  30.0  3
 G85  Var_14    H25   C25  O27  C29    38.96  30.0  1
 G85  Var_15    H5    C5   C3   O86   -61.04  30.0  3
 G85  Var_16    H3    C3   O86  C84   -57.86  30.0  2

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
 G85  chir_01  C23  N21  C25  C31  negativ
 G85  chir_02  C37  N33  C39  C41  positiv
 G85  chir_03  C57  N49  C59  C63  negativ
 G85  chir_04  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
 G85  plan-1  O86   0.020
 G85  plan-1  C82   0.020
 G85  plan-1  C84   0.020
 G85  plan-1  O88   0.020
 G85  plan-2  C13   0.020
 G85  plan-2  C4    0.020
 G85  plan-2  C2    0.020
 G85  plan-2  C1    0.020
 G85  plan-2  C10   0.020
 G85  plan-2  C8    0.020
 G85  plan-2  C6    0.020
 G85  plan-2  H2    0.020
 G85  plan-2  H1    0.020
 G85  plan-2  H10   0.020
 G85  plan-2  H8    0.020
 G85  plan-2  H6    0.020
 G85  plan-3  C41   0.020
 G85  plan-3  C51   0.020
 G85  plan-3  C53   0.020
 G85  plan-3  C55   0.020
 G85  plan-3  C7    0.020
 G85  plan-3  C11   0.020
 G85  plan-3  C9    0.020
 G85  plan-3  H53   0.020
 G85  plan-3  H55   0.020
 G85  plan-3  H7    0.020
 G85  plan-3  H11   0.020
 G85  plan-3  H9    0.020
 G85  plan-4  C37   0.020
 G85  plan-4  C39   0.020
 G85  plan-4  O47   0.020
 G85  plan-4  N49   0.020
 G85  plan-4  C57   0.020
 G85  plan-4  HN49  0.020
 G85  plan-5  C31   0.020
 G85  plan-5  C23   0.020
 G85  plan-5  N33   0.020
 G85  plan-5  C37   0.020
 G85  plan-5  HN33  0.020
 G85  plan-5  O35   0.020
 G85  plan-6  C61   0.020
 G85  plan-6  C65   0.020
 G85  plan-6  O66   0.020
 G85  plan-6  N69   0.020
 G85  plan-6  C71   0.020
 G85  plan-6  HN69  0.020
 G85  plan-7  C17   0.020
 G85  plan-7  O19   0.020
 G85  plan-7  O15   0.020
 G85  plan-7  N21   0.020

