# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 07:58:13 2020
#   Inital geometry file: a 273 line input string
#   Ligand name: (2S,2'S)-N,N'-[(2S,3S,4S,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)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
 A79  A79  '(2S,2'S)-N,N'-[(2S,3S,4S,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)'  ligand  116  58  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A79
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
 A79  C1   C  C     0   0.765   0.2853   1.2410  -6.1475
 A79  O2   O  O     0  -0.548  -0.6969   1.7967  -6.6303
 A79  N3   N  NT    0  -0.475   1.5528   1.6895  -6.3951
 A79  C4   C  CH3   0  -0.508   1.7042   2.7160  -7.4070
 A79  C5   C  CH2   0  -0.413   2.7078   0.9086  -6.0324
 A79  C6   C  CR6   0   0.225   2.8071  -0.4273  -6.7386
 A79  C7   C  CR16  0  -0.327   3.4941  -1.4813  -6.1450
 A79  N8   N  N     0  -0.399   2.2294  -0.5335  -7.9277
 A79  C9   C  CR16  0  -0.153   3.5795  -2.6882  -6.8192
 A79  C10  C  CR16  0  -0.075   2.3114  -1.6941  -8.5675
 A79  C11  C  CR16  0  -0.324   2.9729  -2.8023  -8.0613
 A79  N21  N  NH1   0  -0.675   0.1801   0.1525  -5.3411
 A79  C22  C  CH1   0  -0.204  -1.0858  -0.3647  -4.8921
 A79  C23  C  C     0   0.589  -1.0347  -0.4642  -3.3717
 A79  O24  O  O     0  -0.475  -0.0370  -0.8667  -2.7930
 A79  C25  C  CH1   0  -0.217  -1.4478  -1.7153  -5.5468
 A79  C26  C  CH3   0  -0.661  -1.7151  -1.5152  -7.0351
 A79  C27  C  CH3   0  -0.671  -0.3848  -2.7901  -5.3444
 A79  N37  N  NH1   0  -0.638  -2.1653  -0.0938  -2.7435
 A79  C38  C  CH1   0  -0.124  -2.2422   0.0909  -1.3145
 A79  C39  C  CH2   0  -0.553  -2.1277   1.5880  -0.9676
 A79  C40  C  CR6   0   0.151  -0.7939   2.1244  -1.4025
 A79  C41  C  CR16  0  -0.309  -0.6183   2.6781  -2.6677
 A79  C42  C  CR16  0  -0.228   0.6416   3.0642  -3.1058
 A79  C43  C  CR16  0  -0.272   1.7439   2.9118  -2.2767
 A79  C44  C  CR16  0  -0.241   1.5761   2.3812  -1.0034
 A79  C45  C  CR16  0  -0.305   0.3174   1.9898  -0.5720
 A79  C46  C  CH1   0   0.010  -3.5001  -0.5895  -0.7575
 A79  O47  O  OH1   0  -0.661  -4.6729  -0.0935  -1.3586
 A79  O48  O  OH1   0  -0.660  -4.6434  -1.3038   1.2738
 A79  C49  C  CH1   0   0.008  -3.5812  -0.5272   0.7749
 A79  N50  N  NH1   0  -0.635  -2.3485  -0.6711   2.8806
 A79  C51  C  CH1   0  -0.130  -2.2522  -0.8747   1.4558
 A79  C52  C  CH2   0  -0.554  -1.7376  -2.2964   1.1610
 A79  C53  C  CR6   0   0.148  -0.3614  -2.4735   1.7375
 A79  C54  C  CR16  0  -0.307  -0.1823  -2.9741   3.0238
 A79  C55  C  CR16  0  -0.234   1.0816  -3.0236   3.5976
 A79  C56  C  CR16  0  -0.273   2.1871  -2.5833   2.8832
 A79  C57  C  CR16  0  -0.235   2.0212  -2.0976   1.5919
 A79  C58  C  CR16  0  -0.296   0.7565  -2.0417   1.0261
 A79  N81  N  NH1   0  -0.690  -0.1787  -0.2279   5.5743
 A79  C82  C  CH1   0  -0.163  -1.5313  -0.0987   5.0963
 A79  C83  C  C     0   0.573  -1.4197   0.0046   3.5785
 A79  O84  O  O     0  -0.466  -0.5280   0.6610   3.0624
 A79  C85  C  CH1   0  -0.229  -2.2758   1.0985   5.7255
 A79  C86  C  CH3   0  -0.663  -1.5884   2.4366   5.4806
 A79  C87  C  CH3   0  -0.670  -3.7375   1.1372   5.2948
 A79  O98  O  O     0  -0.553  -0.7229  -1.3316   7.4692
 A79  N99  N  NT    0  -0.476   1.4729  -1.0173   6.9862
 A79  C2   C  CH3   0  -0.510   1.8516  -1.4809   8.3056
 A79  C3   C  CH2   0  -0.422   2.4705  -0.3582   6.1801
 A79  C8   C  CR6   0   0.218   2.4470   1.1532   6.2724
 A79  C12  C  CR16  0  -0.325   2.8086   1.9317   5.1784
 A79  N10  N  N     0  -0.399   2.0730   1.6829   7.4307
 A79  C13  C  CR16  0  -0.152   2.7792   3.3119   5.2998
 A79  C14  C  CR16  0  -0.079   2.0458   3.0052   7.5405
 A79  C15  C  CR16  0  -0.322   2.3881   3.8665   6.5086
 A79  H12  H  HCH3  0   0.240   1.0445   3.5580  -7.2099
 A79  H13  H  HCH3  0   0.237   2.7267   3.0854  -7.3790
 A79  H14  H  HCH3  0   0.227   1.5041   2.3436  -8.4143
 A79  H15  H  HCH2  0   0.295   3.5958   1.4960  -6.2714
 A79  H16  H  HCH2  0   0.263   2.7616   0.7612  -4.9483
 A79  H17  H  HCR6  0   0.268   3.9452  -1.3565  -5.1685
 A79  H18  H  HCR6  0   0.274   4.1023  -3.5269  -6.3785
 A79  H19  H  HCR6  0   0.262   1.8243  -1.7460  -9.5351
 A79  H20  H  HCR6  0   0.269   3.0033  -3.7251  -8.6239
 A79  H28  H  HNH1  0   0.389   0.9845  -0.2063  -4.8556
 A79  H29  H  HCH1  0   0.268  -1.8576   0.3530  -5.1747
 A79  H30  H  HCH1  0   0.230  -2.3783  -2.0496  -5.0738
 A79  H31  H  HCH3  0   0.229  -2.0408  -2.4501  -7.4936
 A79  H32  H  HCH3  0   0.226  -2.4886  -0.7671  -7.2126
 A79  H33  H  HCH3  0   0.227  -0.8103  -1.1929  -7.5536
 A79  H34  H  HCH3  0   0.224   0.5646  -2.4891  -5.7929
 A79  H35  H  HCH3  0   0.234  -0.2061  -3.0166  -4.2944
 A79  H36  H  HCH3  0   0.229  -0.6931  -3.7151  -5.8335
 A79  H59  H  HNH1  0   0.395  -2.9157   0.2926  -3.2954
 A79  H60  H  HCH1  0   0.277  -1.3702  -0.4201  -0.9064
 A79  H61  H  HCH2  0   0.261  -2.9384   2.1422  -1.4486
 A79  H62  H  HCH2  0   0.258  -2.2486   1.7251   0.1100
 A79  H63  H  HCR6  0   0.241  -1.4724   2.8017  -3.3237
 A79  H64  H  HCR6  0   0.249   0.7620   3.4834  -4.0966
 A79  H65  H  HCR6  0   0.249   2.7268   3.2097  -2.6184
 A79  H66  H  HCR6  0   0.249   2.4288   2.2683  -0.3460
 A79  H67  H  HCR6  0   0.250   0.1994   1.5710   0.4227
 A79  H68  H  HCH1  0   0.248  -3.4443  -1.6417  -1.0629
 A79  H69  H  HOH1  0   0.450  -4.8772   0.7751  -0.9958
 A79  H70  H  HOH1  0   0.451  -4.5675  -2.2021   0.9344
 A79  H71  H  HCH1  0   0.247  -3.8184   0.5030   1.0678
 A79  H72  H  HNH1  0   0.393  -3.0257  -1.2233   3.3838
 A79  H73  H  HCH1  0   0.279  -1.4972  -0.1700   1.1109
 A79  H74  H  HCH2  0   0.263  -2.4261  -3.0363   1.5786
 A79  H75  H  HCH2  0   0.260  -1.7109  -2.4613   0.0808
 A79  H76  H  HCR6  0   0.244  -1.0405  -3.3231   3.5866
 A79  H77  H  HCR6  0   0.248   1.2023  -3.4028   4.6047
 A79  H78  H  HCR6  0   0.252   3.1741  -2.6251   3.3262
 A79  H79  H  HCR6  0   0.248   2.8801  -1.7595   1.0260
 A79  H80  H  HCR6  0   0.244   0.6382  -1.6528   0.0193
 A79  H88  H  HNH1  0   0.403   0.5220   0.1847   4.9817
 A79  H89  H  HCH1  0   0.263  -2.0827  -1.0056   5.3592
 A79  H90  H  HCH1  0   0.240  -2.2527   0.9018   6.8017
 A79  H91  H  HCH3  0   0.228  -2.0513   3.2089   6.0964
 A79  H92  H  HCH3  0   0.233  -0.5290   2.4024   5.7379
 A79  H93  H  HCH3  0   0.218  -1.6724   2.7566   4.4411
 A79  H94  H  HCH3  0   0.221  -3.8454   1.3583   4.2312
 A79  H95  H  HCH3  0   0.228  -4.2426   0.1896   5.4932
 A79  H96  H  HCH3  0   0.238  -4.2730   1.9132   5.8428
 A79  H1   H  HCH3  0   0.242   1.2715  -2.3542   8.5927
 A79  H10  H  HCH3  0   0.237   2.8997  -1.7715   8.2868
 A79  H11  H  HCH3  0   0.228   1.7270  -0.7106   9.0697
 A79  H2   H  HCH2  0   0.295   3.4500  -0.7152   6.5036
 A79  H3   H  HCH2  0   0.267   2.3884  -0.6715   5.1336
 A79  H4   H  HCR6  0   0.267   3.1001   1.4640   4.2464
 A79  H5   H  HCR6  0   0.275   3.0488   3.9415   4.4620
 A79  H6   H  HCR6  0   0.264   1.7332   3.4021   8.5001
 A79  H7   H  HCR6  0   0.270   2.3429   4.9372   6.6516
 A79  C97  C  C     0   0.752   0.1387  -0.8768   6.7195

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
 A79  C1   O2   double    1.227  0.020  1.227
 A79  C1   N3   single    1.367  0.020  1.367
 A79  C1   N21  single    1.359  0.020  1.359
 A79  N3   C4   single    1.449  0.020  1.449
 A79  N3   C5   single    1.441  0.020  1.441
 A79  C4   H12  single    0.970  0.020  1.090
 A79  C4   H13  single    0.970  0.020  1.090
 A79  C4   H14  single    0.970  0.020  1.090
 A79  C5   C6   single    1.514  0.020  1.514
 A79  C5   H15  single    0.970  0.020  1.090
 A79  C5   H16  single    0.970  0.020  1.090
 A79  C6   C7   aromatic  1.391  0.020  1.391
 A79  C6   N8   aromatic  1.326  0.020  1.326
 A79  C7   C9   aromatic  1.385  0.020  1.385
 A79  C7   H17  single    0.930  0.020  1.080
 A79  N8   C10  aromatic  1.328  0.020  1.328
 A79  C9   C11  aromatic  1.387  0.020  1.387
 A79  C9   H18  single    0.930  0.020  1.080
 A79  C10  C11  aromatic  1.386  0.020  1.386
 A79  C10  H19  single    0.930  0.020  1.080
 A79  C11  H20  single    0.930  0.020  1.080
 A79  N21  C22  single    1.439  0.020  1.439
 A79  N21  H28  single    0.860  0.020  1.020
 A79  C22  C23  single    1.525  0.020  1.525
 A79  C22  C25  single    1.544  0.020  1.544
 A79  C22  H29  single    0.970  0.020  1.090
 A79  C23  O24  double    1.222  0.020  1.222
 A79  C23  N37  single    1.345  0.020  1.345
 A79  C25  C26  single    1.525  0.020  1.525
 A79  C25  C27  single    1.525  0.020  1.525
 A79  C25  H30  single    0.970  0.020  1.090
 A79  C26  H31  single    0.970  0.020  1.090
 A79  C26  H32  single    0.970  0.020  1.090
 A79  C26  H33  single    0.970  0.020  1.090
 A79  C27  H34  single    0.970  0.020  1.090
 A79  C27  H35  single    0.970  0.020  1.090
 A79  C27  H36  single    0.970  0.020  1.090
 A79  N37  C38  single    1.443  0.020  1.443
 A79  N37  H59  single    0.860  0.020  1.020
 A79  C38  C39  single    1.541  0.020  1.541
 A79  C38  C46  single    1.535  0.020  1.535
 A79  C38  H60  single    0.970  0.020  1.090
 A79  C39  C40  single    1.502  0.020  1.502
 A79  C39  H61  single    0.970  0.020  1.090
 A79  C39  H62  single    0.970  0.020  1.090
 A79  C40  C41  aromatic  1.392  0.020  1.392
 A79  C40  C45  aromatic  1.394  0.020  1.394
 A79  C41  C42  aromatic  1.389  0.020  1.389
 A79  C41  H63  single    0.930  0.020  1.080
 A79  C42  C43  aromatic  1.388  0.020  1.388
 A79  C42  H64  single    0.930  0.020  1.080
 A79  C43  C44  aromatic  1.390  0.020  1.390
 A79  C43  H65  single    0.930  0.020  1.080
 A79  C44  C45  aromatic  1.387  0.020  1.387
 A79  C44  H66  single    0.930  0.020  1.080
 A79  C45  H67  single    0.930  0.020  1.080
 A79  C46  O47  single    1.408  0.020  1.408
 A79  C46  C49  single    1.536  0.020  1.536
 A79  C46  H68  single    0.970  0.020  1.090
 A79  O47  H69  single    0.850  0.020  0.980
 A79  O48  C49  single    1.407  0.020  1.407
 A79  O48  H70  single    0.850  0.020  0.980
 A79  C49  C51  single    1.533  0.020  1.533
 A79  C49  H71  single    0.970  0.020  1.090
 A79  N50  C51  single    1.443  0.020  1.443
 A79  N50  C83  single    1.344  0.020  1.344
 A79  N50  H72  single    0.860  0.020  1.020
 A79  C51  C52  single    1.540  0.020  1.540
 A79  C51  H73  single    0.970  0.020  1.090
 A79  C52  C53  single    1.503  0.020  1.503
 A79  C52  H74  single    0.970  0.020  1.090
 A79  C52  H75  single    0.970  0.020  1.090
 A79  C53  C54  aromatic  1.392  0.020  1.392
 A79  C53  C58  aromatic  1.394  0.020  1.394
 A79  C54  C55  aromatic  1.389  0.020  1.389
 A79  C54  H76  single    0.930  0.020  1.080
 A79  C55  C56  aromatic  1.388  0.020  1.388
 A79  C55  H77  single    0.930  0.020  1.080
 A79  C56  C57  aromatic  1.390  0.020  1.390
 A79  C56  H78  single    0.930  0.020  1.080
 A79  C57  C58  aromatic  1.387  0.020  1.387
 A79  C57  H79  single    0.930  0.020  1.080
 A79  C58  H80  single    0.930  0.020  1.080
 A79  N81  C82  single    1.440  0.020  1.440
 A79  N81  C97  single    1.354  0.020  1.354
 A79  N81  H88  single    0.860  0.020  1.020
 A79  C82  C83  single    1.525  0.020  1.525
 A79  C82  C85  single    1.544  0.020  1.544
 A79  C82  H89  single    0.970  0.020  1.090
 A79  C83  O84  double    1.222  0.020  1.222
 A79  C85  C86  single    1.524  0.020  1.524
 A79  C85  C87  single    1.524  0.020  1.524
 A79  C85  H90  single    0.970  0.020  1.090
 A79  C86  H91  single    0.970  0.020  1.090
 A79  C86  H92  single    0.970  0.020  1.090
 A79  C86  H93  single    0.970  0.020  1.090
 A79  C87  H94  single    0.970  0.020  1.090
 A79  C87  H95  single    0.970  0.020  1.090
 A79  C87  H96  single    0.970  0.020  1.090
 A79  C97  O98  double    1.229  0.020  1.229
 A79  C97  N99  single    1.368  0.020  1.368
 A79  N99  C2   single    1.449  0.020  1.449
 A79  N99  C3   single    1.442  0.020  1.442
 A79  C2   H1   single    0.970  0.020  1.090
 A79  C2   H10  single    0.970  0.020  1.090
 A79  C2   H11  single    0.970  0.020  1.090
 A79  C3   C8   single    1.514  0.020  1.514
 A79  C3   H2   single    0.970  0.020  1.090
 A79  C3   H3   single    0.970  0.020  1.090
 A79  C8   C12  aromatic  1.391  0.020  1.391
 A79  C8   N10  aromatic  1.327  0.020  1.327
 A79  C12  C13  aromatic  1.386  0.020  1.386
 A79  C12  H4   single    0.930  0.020  1.080
 A79  N10  C14  aromatic  1.327  0.020  1.327
 A79  C13  C15  aromatic  1.386  0.020  1.386
 A79  C13  H5   single    0.930  0.020  1.080
 A79  C14  C15  aromatic  1.387  0.020  1.387
 A79  C14  H6   single    0.930  0.020  1.080
 A79  C15  H7   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
 A79  N21  C1   N3   116.23  3.000
 A79  N21  C1   O2   122.29  3.000
 A79  N3   C1   O2   121.47  3.000
 A79  C5   N3   C4   118.42  3.000
 A79  C5   N3   C1   121.33  3.000
 A79  C4   N3   C1   117.10  3.000
 A79  H14  C4   H13  108.16  3.000
 A79  H14  C4   H12  108.66  3.000
 A79  H13  C4   H12  107.61  3.000
 A79  H14  C4   N3   112.53  3.000
 A79  H13  C4   N3   108.71  3.000
 A79  H12  C4   N3   111.01  3.000
 A79  H16  C5   H15  104.43  3.000
 A79  H16  C5   C6   109.86  3.000
 A79  H15  C5   C6   108.62  3.000
 A79  H16  C5   N3   111.19  3.000
 A79  H15  C5   N3   107.79  3.000
 A79  C6   C5   N3   114.41  3.000
 A79  N8   C6   C7   122.48  3.000
 A79  N8   C6   C5   117.40  3.000
 A79  C7   C6   C5   120.11  3.000
 A79  H17  C7   C9   120.91  3.000
 A79  H17  C7   C6   120.21  3.000
 A79  C9   C7   C6   118.88  3.000
 A79  C10  N8   C6   118.37  3.000
 A79  H18  C9   C11  120.82  3.000
 A79  H18  C9   C7   120.46  3.000
 A79  C11  C9   C7   118.73  3.000
 A79  H19  C10  C11  120.12  3.000
 A79  H19  C10  N8   116.36  3.000
 A79  C11  C10  N8   123.52  3.000
 A79  H20  C11  C10  120.38  3.000
 A79  H20  C11  C9   121.59  3.000
 A79  C10  C11  C9   118.03  3.000
 A79  H28  N21  C22  115.14  3.000
 A79  H28  N21  C1   120.69  3.000
 A79  C22  N21  C1   122.75  3.000
 A79  H29  C22  C25  107.44  3.000
 A79  H29  C22  C23  108.96  3.000
 A79  C25  C22  C23  111.94  3.000
 A79  H29  C22  N21  107.76  3.000
 A79  C25  C22  N21  112.85  3.000
 A79  C23  C22  N21  107.76  3.000
 A79  N37  C23  O24  123.77  3.000
 A79  N37  C23  C22  114.80  3.000
 A79  O24  C23  C22  121.42  3.000
 A79  H30  C25  C27  108.64  3.000
 A79  H30  C25  C26  108.20  3.000
 A79  C27  C25  C26  110.12  3.000
 A79  H30  C25  C22  106.43  3.000
 A79  C27  C25  C22  113.38  3.000
 A79  C26  C25  C22  109.88  3.000
 A79  H33  C26  H32  107.94  3.000
 A79  H33  C26  H31  107.51  3.000
 A79  H32  C26  H31  107.92  3.000
 A79  H33  C26  C25  110.91  3.000
 A79  H32  C26  C25  111.90  3.000
 A79  H31  C26  C25  110.49  3.000
 A79  H36  C27  H35  107.60  3.000
 A79  H36  C27  H34  107.18  3.000
 A79  H35  C27  H34  108.10  3.000
 A79  H36  C27  C25  109.94  3.000
 A79  H35  C27  C25  112.89  3.000
 A79  H34  C27  C25  110.93  3.000
 A79  H59  N37  C38  116.96  3.000
 A79  H59  N37  C23  118.38  3.000
 A79  C38  N37  C23  122.85  3.000
 A79  H60  C38  C46  108.18  3.000
 A79  H60  C38  C39  108.16  3.000
 A79  C46  C38  C39  114.20  3.000
 A79  H60  C38  N37  105.56  3.000
 A79  C46  C38  N37  110.26  3.000
 A79  C39  C38  N37  110.08  3.000
 A79  H62  C39  H61  106.74  3.000
 A79  H62  C39  C40  109.81  3.000
 A79  H61  C39  C40  110.49  3.000
 A79  H62  C39  C38  109.61  3.000
 A79  H61  C39  C38  109.77  3.000
 A79  C40  C39  C38  110.35  3.000
 A79  C45  C40  C41  118.64  3.000
 A79  C45  C40  C39  120.06  3.000
 A79  C41  C40  C39  121.14  3.000
 A79  H63  C41  C42  119.48  3.000
 A79  H63  C41  C40  119.74  3.000
 A79  C42  C41  C40  120.78  3.000
 A79  H64  C42  C43  120.07  3.000
 A79  H64  C42  C41  119.83  3.000
 A79  C43  C42  C41  120.10  3.000
 A79  H65  C43  C44  120.26  3.000
 A79  H65  C43  C42  120.16  3.000
 A79  C44  C43  C42  119.57  3.000
 A79  H66  C44  C45  119.77  3.000
 A79  H66  C44  C43  120.07  3.000
 A79  C45  C44  C43  120.16  3.000
 A79  H67  C45  C44  119.50  3.000
 A79  H67  C45  C40  119.77  3.000
 A79  C44  C45  C40  120.73  3.000
 A79  H68  C46  C49  108.62  3.000
 A79  H68  C46  O47  105.15  3.000
 A79  C49  C46  O47  111.57  3.000
 A79  H68  C46  C38  106.41  3.000
 A79  C49  C46  C38  112.79  3.000
 A79  O47  C46  C38  111.81  3.000
 A79  H69  O47  C46  109.48  3.000
 A79  H70  O48  C49  109.28  3.000
 A79  H71  C49  C51  106.37  3.000
 A79  H71  C49  O48  105.09  3.000
 A79  C51  C49  O48  111.82  3.000
 A79  H71  C49  C46  108.42  3.000
 A79  C51  C49  C46  112.84  3.000
 A79  O48  C49  C46  111.79  3.000
 A79  H72  N50  C83  118.71  3.000
 A79  H72  N50  C51  117.42  3.000
 A79  C83  N50  C51  122.53  3.000
 A79  H73  C51  C52  107.76  3.000
 A79  H73  C51  N50  105.53  3.000
 A79  C52  C51  N50  109.97  3.000
 A79  H73  C51  C49  108.28  3.000
 A79  C52  C51  C49  114.45  3.000
 A79  N50  C51  C49  110.41  3.000
 A79  H75  C52  H74  106.90  3.000
 A79  H75  C52  C53  109.82  3.000
 A79  H74  C52  C53  110.52  3.000
 A79  H75  C52  C51  109.66  3.000
 A79  H74  C52  C51  109.94  3.000
 A79  C53  C52  C51  109.96  3.000
 A79  C58  C53  C54  118.68  3.000
 A79  C58  C53  C52  120.15  3.000
 A79  C54  C53  C52  120.99  3.000
 A79  H76  C54  C55  119.64  3.000
 A79  H76  C54  C53  119.58  3.000
 A79  C55  C54  C53  120.77  3.000
 A79  H77  C55  C56  120.07  3.000
 A79  H77  C55  C54  119.87  3.000
 A79  C56  C55  C54  120.06  3.000
 A79  H78  C56  C57  120.16  3.000
 A79  H78  C56  C55  120.22  3.000
 A79  C57  C56  C55  119.61  3.000
 A79  H79  C57  C58  119.85  3.000
 A79  H79  C57  C56  120.01  3.000
 A79  C58  C57  C56  120.14  3.000
 A79  H80  C58  C57  119.48  3.000
 A79  H80  C58  C53  119.80  3.000
 A79  C57  C58  C53  120.72  3.000
 A79  H88  N81  C97  122.10  3.000
 A79  H88  N81  C82  114.95  3.000
 A79  C97  N81  C82  122.94  3.000
 A79  H89  C82  C85  107.58  3.000
 A79  H89  C82  C83  109.41  3.000
 A79  C85  C82  C83  112.85  3.000
 A79  H89  C82  N81  108.62  3.000
 A79  C85  C82  N81  112.78  3.000
 A79  C83  C82  N81  105.52  3.000
 A79  O84  C83  C82  120.68  3.000
 A79  O84  C83  N50  123.73  3.000
 A79  C82  C83  N50  115.60  3.000
 A79  H90  C85  C87  107.62  3.000
 A79  H90  C85  C86  107.84  3.000
 A79  C87  C85  C86  111.39  3.000
 A79  H90  C85  C82  104.55  3.000
 A79  C87  C85  C82  111.52  3.000
 A79  C86  C85  C82  113.45  3.000
 A79  H93  C86  H92  107.99  3.000
 A79  H93  C86  H91  107.32  3.000
 A79  H92  C86  H91  107.53  3.000
 A79  H93  C86  C85  112.08  3.000
 A79  H92  C86  C85  111.87  3.000
 A79  H91  C86  C85  109.84  3.000
 A79  H96  C87  H95  107.40  3.000
 A79  H96  C87  H94  107.27  3.000
 A79  H95  C87  H94  107.88  3.000
 A79  H96  C87  C85  110.30  3.000
 A79  H95  C87  C85  111.73  3.000
 A79  H94  C87  C85  112.04  3.000
 A79  C3   N99  C2   118.33  3.000
 A79  C3   N99  C97  121.26  3.000
 A79  C2   N99  C97  117.73  3.000
 A79  H11  C2   H10  108.08  3.000
 A79  H11  C2   H1   108.72  3.000
 A79  H10  C2   H1   107.71  3.000
 A79  H11  C2   N99  112.43  3.000
 A79  H10  C2   N99  108.76  3.000
 A79  H1   C2   N99  110.99  3.000
 A79  H3   C3   H2   104.88  3.000
 A79  H3   C3   C8   110.03  3.000
 A79  H2   C3   C8   108.80  3.000
 A79  H3   C3   N99  110.58  3.000
 A79  H2   C3   N99  107.80  3.000
 A79  C8   C3   N99  114.29  3.000
 A79  N10  C8   C12  122.44  3.000
 A79  N10  C8   C3   117.12  3.000
 A79  C12  C8   C3   120.45  3.000
 A79  H4   C12  C13  120.75  3.000
 A79  H4   C12  C8   120.36  3.000
 A79  C13  C12  C8   118.89  3.000
 A79  C14  N10  C8   118.40  3.000
 A79  H5   C13  C15  120.84  3.000
 A79  H5   C13  C12  120.42  3.000
 A79  C15  C13  C12  118.74  3.000
 A79  H6   C14  C15  120.15  3.000
 A79  H6   C14  N10  116.34  3.000
 A79  C15  C14  N10  123.51  3.000
 A79  H7   C15  C14  120.41  3.000
 A79  H7   C15  C13  121.56  3.000
 A79  C14  C15  C13  118.03  3.000
 A79  N99  C97  O98  121.79  3.000
 A79  N99  C97  N81  116.28  3.000
 A79  O98  C97  N81  121.92  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
 A79  CONST_01  C11  C9   C7   C6      0.00   0.0  0
 A79  CONST_02  C11  C10  N8   C6      0.00   0.0  0
 A79  CONST_03  C10  N8   C6   C7      0.00   0.0  0
 A79  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 A79  CONST_05  C9   C7   C6   N8      0.00   0.0  0
 A79  CONST_06  C9   C11  C10  N8      0.00   0.0  0
 A79  CONST_07  C43  C42  C41  C40     0.00   0.0  0
 A79  CONST_08  C43  C44  C45  C40     0.00   0.0  0
 A79  CONST_09  C44  C45  C40  C41     0.00   0.0  0
 A79  CONST_10  C44  C43  C42  C41     0.00   0.0  0
 A79  CONST_11  C45  C40  C41  C42     0.00   0.0  0
 A79  CONST_12  C45  C44  C43  C42     0.00   0.0  0
 A79  CONST_13  C56  C55  C54  C53     0.00   0.0  0
 A79  CONST_14  C56  C57  C58  C53     0.00   0.0  0
 A79  CONST_15  C57  C58  C53  C54     0.00   0.0  0
 A79  CONST_16  C57  C56  C55  C54     0.00   0.0  0
 A79  CONST_17  C58  C53  C54  C55     0.00   0.0  0
 A79  CONST_18  C58  C57  C56  C55     0.00   0.0  0
 A79  CONST_19  C15  C13  C12  C8      0.00   0.0  0
 A79  CONST_20  C15  C14  N10  C8      0.00   0.0  0
 A79  CONST_21  C14  N10  C8   C12     0.00   0.0  0
 A79  CONST_22  C14  C15  C13  C12     0.00   0.0  0
 A79  CONST_23  C13  C12  C8   N10     0.00   0.0  0
 A79  CONST_24  C13  C15  C14  N10     0.00   0.0  0
 A79  CONST_25  C9   C7   C6   C5    180.00   0.0  0
 A79  CONST_26  C10  N8   C6   C5    180.00   0.0  0
 A79  CONST_27  C42  C41  C40  C39   180.00   0.0  0
 A79  CONST_28  C44  C45  C40  C39   180.00   0.0  0
 A79  CONST_29  C55  C54  C53  C52   180.00   0.0  0
 A79  CONST_30  C57  C58  C53  C52   180.00   0.0  0
 A79  CONST_31  C13  C12  C8   C3    180.00   0.0  0
 A79  CONST_32  C14  N10  C8   C3    180.00   0.0  0
 A79  CONST_33  H18  C9   C7   C6    180.00   0.0  0
 A79  CONST_34  H19  C10  N8   C6    180.00   0.0  0
 A79  CONST_35  H20  C11  C9   C7    180.00   0.0  0
 A79  CONST_36  H17  C7   C6   N8    180.00   0.0  0
 A79  CONST_37  H64  C42  C41  C40   180.00   0.0  0
 A79  CONST_38  H66  C44  C45  C40   180.00   0.0  0
 A79  CONST_39  H67  C45  C40  C41   180.00   0.0  0
 A79  CONST_40  H65  C43  C42  C41   180.00   0.0  0
 A79  CONST_41  H63  C41  C42  C43   180.00   0.0  0
 A79  CONST_42  H77  C55  C54  C53   180.00   0.0  0
 A79  CONST_43  H79  C57  C58  C53   180.00   0.0  0
 A79  CONST_44  H80  C58  C53  C54   180.00   0.0  0
 A79  CONST_45  H78  C56  C55  C54   180.00   0.0  0
 A79  CONST_46  H76  C54  C55  C56   180.00   0.0  0
 A79  CONST_47  H5   C13  C12  C8    180.00   0.0  0
 A79  CONST_48  H6   C14  N10  C8    180.00   0.0  0
 A79  CONST_49  H7   C15  C13  C12   180.00   0.0  0
 A79  CONST_50  H4   C12  C8   N10   180.00   0.0  0
 A79  CONST_51  C4   N3   C1   O2      0.00   0.0  0
 A79  CONST_52  C5   N3   C1   O2    180.00   0.0  0
 A79  CONST_53  C22  N21  C1   O2      0.00   0.0  0
 A79  CONST_54  C38  N37  C23  C22   180.00   0.0  0
 A79  CONST_55  C38  N37  C23  O24     0.00   0.0  0
 A79  CONST_56  C82  C83  N50  C51   180.00   0.0  0
 A79  CONST_57  O84  C83  N50  C51     0.00   0.0  0
 A79  CONST_58  O98  C97  N81  C82     0.00   0.0  0
 A79  CONST_59  C2   N99  C97  O98     0.00   0.0  0
 A79  CONST_60  C3   N99  C97  O98   180.00   0.0  0
 A79  CONST_61  C22  N21  C1   N3    180.00   0.0  0
 A79  CONST_62  N21  C1   N3   C4    180.00   0.0  0
 A79  CONST_63  N21  C1   N3   C5      0.00   0.0  0
 A79  CONST_64  C2   N99  C97  N81   180.00   0.0  0
 A79  CONST_65  C3   N99  C97  N81     0.00   0.0  0
 A79  CONST_66  N99  C97  N81  C82   180.00   0.0  0
 A79  CONST_67  H28  N21  C1   O2    180.00   0.0  0
 A79  CONST_68  H59  N37  C23  C22     0.00   0.0  0
 A79  CONST_69  H72  N50  C83  C82     0.00   0.0  0
 A79  CONST_70  H88  N81  C97  O98   180.00   0.0  0
 A79  Var_01    C7   C6   C5   N3   -153.79  30.0  2
 A79  Var_02    C41  C40  C39  C38    90.81  30.0  2
 A79  Var_03    C54  C53  C52  C51    91.59  30.0  2
 A79  Var_04    C12  C8   C3   N99  -148.10  30.0  2
 A79  Var_05    C6   C5   N3   C1     62.52  30.0  3
 A79  Var_06    C8   C3   N99  C97    65.82  30.0  3
 A79  Var_07    H12  C4   N3   C1     52.62  30.0  3
 A79  Var_08    H31  C26  C25  C22  -175.99  30.0  3
 A79  Var_09    H34  C27  C25  C22   -61.24  30.0  3
 A79  Var_10    H91  C86  C85  C82  -169.56  30.0  3
 A79  Var_11    H94  C87  C85  C82   -67.50  30.0  3
 A79  Var_12    H1   C2   N99  C97    47.98  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
 A79  chir_01  C22  N21  C23  C25  positiv
 A79  chir_02  C38  N37  C39  C46  negativ
 A79  chir_03  C46  O47  C38  C49  negativ
 A79  chir_04  C49  O48  C46  C51  positiv
 A79  chir_05  C51  N50  C52  C49  negativ
 A79  chir_06  C82  N81  C83  C85  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
 A79  plan-1  C5   0.020
 A79  plan-1  C6   0.020
 A79  plan-1  C7   0.020
 A79  plan-1  N8   0.020
 A79  plan-1  C9   0.020
 A79  plan-1  C10  0.020
 A79  plan-1  C11  0.020
 A79  plan-1  H17  0.020
 A79  plan-1  H18  0.020
 A79  plan-1  H19  0.020
 A79  plan-1  H20  0.020
 A79  plan-2  N81  0.020
 A79  plan-2  C82  0.020
 A79  plan-2  O98  0.020
 A79  plan-2  N99  0.020
 A79  plan-2  C2   0.020
 A79  plan-2  C3   0.020
 A79  plan-2  H88  0.020
 A79  plan-2  C97  0.020
 A79  plan-3  C39  0.020
 A79  plan-3  C40  0.020
 A79  plan-3  C41  0.020
 A79  plan-3  C42  0.020
 A79  plan-3  C43  0.020
 A79  plan-3  C44  0.020
 A79  plan-3  C45  0.020
 A79  plan-3  H63  0.020
 A79  plan-3  H64  0.020
 A79  plan-3  H65  0.020
 A79  plan-3  H66  0.020
 A79  plan-3  H67  0.020
 A79  plan-4  C52  0.020
 A79  plan-4  C53  0.020
 A79  plan-4  C54  0.020
 A79  plan-4  C55  0.020
 A79  plan-4  C56  0.020
 A79  plan-4  C57  0.020
 A79  plan-4  C58  0.020
 A79  plan-4  H76  0.020
 A79  plan-4  H77  0.020
 A79  plan-4  H78  0.020
 A79  plan-4  H79  0.020
 A79  plan-4  H80  0.020
 A79  plan-5  C3   0.020
 A79  plan-5  C8   0.020
 A79  plan-5  C12  0.020
 A79  plan-5  N10  0.020
 A79  plan-5  C13  0.020
 A79  plan-5  C14  0.020
 A79  plan-5  C15  0.020
 A79  plan-5  H4   0.020
 A79  plan-5  H5   0.020
 A79  plan-5  H6   0.020
 A79  plan-5  H7   0.020
 A79  plan-6  C1   0.020
 A79  plan-6  O2   0.020
 A79  plan-6  N3   0.020
 A79  plan-6  C4   0.020
 A79  plan-6  C5   0.020
 A79  plan-6  N21  0.020
 A79  plan-6  C22  0.020
 A79  plan-6  H28  0.020
 A79  plan-7  C22  0.020
 A79  plan-7  C23  0.020
 A79  plan-7  O24  0.020
 A79  plan-7  N37  0.020
 A79  plan-7  C38  0.020
 A79  plan-7  H59  0.020
 A79  plan-8  N50  0.020
 A79  plan-8  C51  0.020
 A79  plan-8  C82  0.020
 A79  plan-8  C83  0.020
 A79  plan-8  O84  0.020
 A79  plan-8  H72  0.020

