# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 08:09:30 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: 2-[(5S,8S,10S,11S,14S)-8,11-dibenzyl-10-hydroxy-2,17-dimethyl-5,14-bis(1-methylethyl)-3,6,13,16-tetraoxo-18-pyridinium-2-yl-2,4,7,12,15,17-hexaazaoctadec-1-yl]pyridinium (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4
#
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
 A78  A78  '2-[(5S,8S,10S,11S,14S)-8,11-dibenzyl-10-hydroxy-2,17-dimethyl-5,14-bis(1-methylethyl)-3,6,13,16-tetraoxo-18-pyridinium-2-yl-2,4,7,12,15,17-hexaazaoctadec-1-yl]pyridinium (non-preferred name)'  ligand  117  57  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A78
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
 A78  C1   C  C     0   0.746   -5.4519  -1.6362  -1.3563
 A78  O2   O  O     0  -0.496   -4.7716  -2.3636  -2.0576
 A78  N3   N  NT    0  -0.482   -6.8049  -1.7911  -1.2427
 A78  C4   C  CH3   0  -0.523   -7.4573  -2.7968  -2.0642
 A78  C5   C  CH2   0  -0.464   -7.6677  -0.8041  -0.6356
 A78  C6   C  CR6   0   0.459   -7.9914   0.3443  -1.5557
 A78  C7   C  CR16  0  -0.360   -9.2710   0.6753  -1.9455
 A78  N8   N  NR16  1  -0.625   -6.9742   1.0800  -2.0340
 A78  C9   C  CR16  0  -0.072   -9.4721   1.7454  -2.8078
 A78  C10  C  CR16  0   0.084   -7.1273   2.1127  -2.8654
 A78  C11  C  CR16  0  -0.344   -8.3889   2.4748  -3.2756
 A78  N22  N  NH1   0  -0.741   -4.9098  -0.5609  -0.6734
 A78  C23  C  CH1   0  -0.169   -3.4629  -0.4716  -0.5584
 A78  C24  C  C     0   0.560   -3.1561  -0.1288   0.8962
 A78  O25  O  O     0  -0.452   -3.9583   0.4727   1.5865
 A78  C26  C  CH1   0  -0.236   -2.8862   0.5522  -1.5604
 A78  C27  C  CH3   0  -0.669   -3.2703   1.9904  -1.2333
 A78  C28  C  CH3   0  -0.674   -1.3775   0.4146  -1.7338
 A78  N38  N  NH1   0  -0.671   -1.9310  -0.5088   1.3304
 A78  C39  C  CH1   0  -0.104   -1.5954  -0.6444   2.7467
 A78  C40  C  CH2   0  -0.514   -1.9265  -2.0691   3.2272
 A78  C41  C  CR6   0   0.120   -3.3288  -2.4732   2.8713
 A78  C42  C  CR16  0  -0.325   -3.5825  -3.2171   1.7213
 A78  C43  C  CR16  0  -0.239   -4.8840  -3.5098   1.3329
 A78  C44  C  CR16  0  -0.272   -5.9534  -3.0606   2.0943
 A78  C45  C  CR16  0  -0.239   -5.7118  -2.3303   3.2523
 A78  C46  C  CR16  0  -0.280   -4.4105  -2.0403   3.6346
 A78  C47  C  CH2   0  -0.504   -0.1159  -0.3238   2.9429
 A78  O48  O  OH1   0  -0.686   -0.4840   1.9267   1.9821
 A78  C49  C  CH1   0   0.048    0.2327   1.1661   2.9371
 A78  N50  N  NH1   0  -0.637    2.0633   1.0510   1.3415
 A78  C51  C  CH1   0  -0.104    1.7390   1.3542   2.7196
 A78  C52  C  CH2   0  -0.516    2.2206   2.7708   3.0809
 A78  C53  C  CR6   0   0.126    3.6809   2.9327   2.7669
 A78  C54  C  CR16  0  -0.320    4.0933   3.4502   1.5412
 A78  C55  C  CR16  0  -0.238    5.4384   3.4758   1.1948
 A78  C56  C  CR16  0  -0.269    6.3935   2.9890   2.0764
 A78  C57  C  CR16  0  -0.239    5.9957   2.4943   3.3124
 A78  C58  C  CR16  0  -0.286    4.6509   2.4654   3.6501
 A78  N81  N  NH1   0  -0.741    4.8921   0.3042  -0.7303
 A78  C82  C  CH1   0  -0.190    3.4586   0.4713  -0.5431
 A78  C83  C  C     0   0.581    3.1936   0.4376   0.9601
 A78  O84  O  O     0  -0.474    3.9547  -0.1407   1.7198
 A78  C85  C  CH1   0  -0.237    2.6247  -0.5949  -1.2809
 A78  C86  C  CH3   0  -0.651    2.8438  -0.5069  -2.7864
 A78  C87  C  CH3   0  -0.661    2.8675  -2.0094  -0.7697
 A78  O98  O  O     0  -0.493    5.0142   2.0790  -2.1597
 A78  N99  N  NT    0  -0.480    6.9445   1.2346  -1.3357
 A78  C2   C  CH3   0  -0.524    7.7389   2.0880  -2.2025
 A78  C3   C  CH2   0  -0.464    7.6606   0.1793  -0.6576
 A78  C8   C  CR6   0   0.457    7.8154  -1.0661  -1.4917
 A78  C12  C  CR16  0  -0.360    9.0319  -1.6112  -1.8407
 A78  N10  N  NR16  1  -0.629    6.7009  -1.6779  -1.9249
 A78  C13  C  CR16  0  -0.072    9.0718  -2.7630  -2.6158
 A78  C14  C  CR16  0   0.082    6.6986  -2.7829  -2.6732
 A78  C15  C  CR16  0  -0.344    7.8926  -3.3589  -3.0388
 A78  H12  H  HCH3  0   0.266   -6.8389  -3.6854  -2.1423
 A78  H13  H  HCH3  0   0.253   -8.3947  -3.0787  -1.5901
 A78  H14  H  HCH3  0   0.245   -7.6736  -2.4330  -3.0712
 A78  H15  H  HCH2  0   0.328   -8.6021  -1.2869  -0.3566
 A78  H16  H  HCH2  0   0.310   -7.2620  -0.4222   0.3042
 A78  H17  H  HCR6  0   0.318  -10.1047   0.0948  -1.5779
 A78  H18  H  HNR6  0   0.458   -6.0279   0.8258  -1.7311
 A78  H19  H  HCR6  0   0.319  -10.4752   2.0053  -3.1157
 A78  H20  H  HCR6  0   0.351   -6.2294   2.6236  -3.1785
 A78  H21  H  HCR6  0   0.319   -8.5135   3.3107  -3.9466
 A78  H29  H  HNH1  0   0.406   -5.3720  -0.2690   0.1796
 A78  H30  H  HCH1  0   0.282   -3.0283  -1.4467  -0.7920
 A78  H31  H  HCH1  0   0.257   -3.3438   0.2795  -2.5167
 A78  H32  H  HCH3  0   0.251   -3.0372   2.6446  -2.0732
 A78  H33  H  HCH3  0   0.221   -4.3329   2.1064  -1.0132
 A78  H34  H  HCH3  0   0.227   -2.7230   2.3688  -0.3677
 A78  H35  H  HCH3  0   0.195   -0.8230   0.7566  -0.8569
 A78  H36  H  HCH3  0   0.243   -1.0863  -0.6174  -1.9379
 A78  H37  H  HCH3  0   0.257   -1.0385   1.0238  -2.5714
 A78  H59  H  HNH1  0   0.397   -1.4158  -1.1271   0.7187
 A78  H60  H  HCH1  0   0.280   -2.2122   0.0649   3.3001
 A78  H61  H  HCH2  0   0.253   -1.2112  -2.7684   2.7841
 A78  H62  H  HCH2  0   0.266   -1.7772  -2.1026   4.3089
 A78  H63  H  HCR6  0   0.254   -2.7527  -3.5765   1.1232
 A78  H64  H  HCR6  0   0.255   -5.0591  -4.0891   0.4356
 A78  H65  H  HCR6  0   0.253   -6.9685  -3.2842   1.7922
 A78  H66  H  HCR6  0   0.253   -6.5406  -1.9843   3.8570
 A78  H67  H  HCR6  0   0.245   -4.2318  -1.4595   4.5325
 A78  H68  H  HCH2  0   0.272    0.2125  -0.7306   3.9015
 A78  H69  H  HCH2  0   0.240    0.4608  -0.8568   2.1777
 A78  H70  H  HOH1  0   0.458   -0.9087   1.3286   1.3583
 A78  H71  H  HCH1  0   0.242   -0.0146   1.5753   3.9233
 A78  H72  H  HNH1  0   0.393    1.5843   1.6090   0.6500
 A78  H73  H  HCH1  0   0.272    2.2655   0.6368   3.3523
 A78  H74  H  HCH2  0   0.254    1.6315   3.5093   2.5313
 A78  H75  H  HCH2  0   0.257    2.0333   2.9348   4.1450
 A78  H76  H  HCR6  0   0.248    3.3559   3.8333   0.8451
 A78  H77  H  HCR6  0   0.252    5.7393   3.8755   0.2349
 A78  H78  H  HCR6  0   0.249    7.4418   3.0053   1.8065
 A78  H79  H  HCR6  0   0.250    6.7349   2.1249   4.0122
 A78  H80  H  HCR6  0   0.243    4.3466   2.0590   4.6081
 A78  H88  H  HNH1  0   0.406    5.3149  -0.0093   0.1386
 A78  H89  H  HCH1  0   0.285    3.1675   1.4476  -0.9357
 A78  H90  H  HCH1  0   0.231    1.5746  -0.3442  -1.0916
 A78  H91  H  HCH3  0   0.241    2.1885  -1.2078  -3.3042
 A78  H92  H  HCH3  0   0.239    2.6355   0.4927  -3.1679
 A78  H93  H  HCH3  0   0.208    3.8691  -0.7580  -3.0659
 A78  H94  H  HCH3  0   0.243    2.6166  -2.1262   0.2846
 A78  H95  H  HCH3  0   0.244    2.2596  -2.7206  -1.3290
 A78  H96  H  HCH3  0   0.207    3.9089  -2.3173  -0.8914
 A78  H10  H  HCH3  0   0.252    8.6789   2.3196  -1.7056
 A78  H1   H  HCH3  0   0.268    7.2212   3.0216  -2.3954
 A78  H11  H  HCH3  0   0.246    7.9622   1.6095  -3.1588
 A78  H2   H  HCH2  0   0.326    8.6557   0.5439  -0.4096
 A78  H3   H  HCH2  0   0.317    7.2085  -0.0731   0.3038
 A78  H4   H  HCR6  0   0.319    9.9423  -1.1333  -1.5096
 A78  H5   H  HNR6  0   0.457    5.8038  -1.2579  -1.6557
 A78  H6   H  HCR6  0   0.319   10.0254  -3.1925  -2.8894
 A78  H7   H  HCR6  0   0.351    5.7345  -3.1785  -2.9546
 A78  H8   H  HCR6  0   0.319    7.8927  -4.2532  -3.6426
 A78  C97  C  C     0   0.742    5.5827   1.2768  -1.4421

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
 A78  C1   O2   double    1.218  0.020  1.218
 A78  C1   N3   single    1.367  0.020  1.367
 A78  C1   N22  single    1.384  0.020  1.384
 A78  N3   C4   single    1.453  0.020  1.453
 A78  N3   C5   single    1.445  0.020  1.445
 A78  C4   H12  single    0.970  0.020  1.090
 A78  C4   H13  single    0.970  0.020  1.090
 A78  C4   H14  single    0.970  0.020  1.090
 A78  C5   C6   single    1.507  0.020  1.507
 A78  C5   H15  single    0.970  0.020  1.090
 A78  C5   H16  single    0.970  0.020  1.090
 A78  C6   C7   aromatic  1.378  0.020  1.378
 A78  C6   N8   aromatic  1.343  0.020  1.343
 A78  C7   C9   aromatic  1.389  0.020  1.389
 A78  C7   H17  single    0.930  0.020  1.080
 A78  N8   C10  aromatic  1.335  0.020  1.335
 A78  N8   H18  single    0.860  0.020  1.020
 A78  C9   C11  aromatic  1.387  0.020  1.387
 A78  C9   H19  single    0.930  0.020  1.080
 A78  C10  C11  aromatic  1.375  0.020  1.375
 A78  C10  H20  single    0.930  0.020  1.080
 A78  C11  H21  single    0.930  0.020  1.080
 A78  N22  C23  single    1.454  0.020  1.454
 A78  N22  H29  single    0.890  0.020  1.040
 A78  C23  C24  single    1.526  0.020  1.526
 A78  C23  C26  single    1.544  0.020  1.544
 A78  C23  H30  single    0.970  0.020  1.090
 A78  C24  O25  double    1.217  0.020  1.217
 A78  C24  N38  single    1.354  0.020  1.354
 A78  C26  C27  single    1.524  0.020  1.524
 A78  C26  C28  single    1.525  0.020  1.525
 A78  C26  H31  single    0.970  0.020  1.090
 A78  C27  H32  single    0.970  0.020  1.090
 A78  C27  H33  single    0.970  0.020  1.090
 A78  C27  H34  single    0.970  0.020  1.090
 A78  C28  H35  single    0.970  0.020  1.090
 A78  C28  H36  single    0.970  0.020  1.090
 A78  C28  H37  single    0.970  0.020  1.090
 A78  N38  C39  single    1.462  0.020  1.462
 A78  N38  H59  single    0.890  0.020  1.040
 A78  C39  C40  single    1.540  0.020  1.540
 A78  C39  C47  single    1.527  0.020  1.527
 A78  C39  H60  single    0.970  0.020  1.090
 A78  C40  C41  single    1.502  0.020  1.502
 A78  C40  H61  single    0.970  0.020  1.090
 A78  C40  H62  single    0.970  0.020  1.090
 A78  C41  C42  aromatic  1.393  0.020  1.393
 A78  C41  C46  aromatic  1.393  0.020  1.393
 A78  C42  C43  aromatic  1.389  0.020  1.389
 A78  C42  H63  single    0.930  0.020  1.080
 A78  C43  C44  aromatic  1.388  0.020  1.388
 A78  C43  H64  single    0.930  0.020  1.080
 A78  C44  C45  aromatic  1.390  0.020  1.390
 A78  C44  H65  single    0.930  0.020  1.080
 A78  C45  C46  aromatic  1.387  0.020  1.387
 A78  C45  H66  single    0.930  0.020  1.080
 A78  C46  H67  single    0.930  0.020  1.080
 A78  C47  C49  single    1.530  0.020  1.530
 A78  C47  H68  single    0.970  0.020  1.090
 A78  C47  H69  single    0.970  0.020  1.090
 A78  O48  C49  single    1.416  0.020  1.416
 A78  O48  H70  single    0.850  0.020  0.980
 A78  C49  C51  single    1.533  0.020  1.533
 A78  C49  H71  single    0.970  0.020  1.090
 A78  N50  C51  single    1.448  0.020  1.448
 A78  N50  C83  single    1.341  0.020  1.341
 A78  N50  H72  single    0.890  0.020  1.040
 A78  C51  C52  single    1.539  0.020  1.539
 A78  C51  H73  single    0.970  0.020  1.090
 A78  C52  C53  single    1.502  0.020  1.502
 A78  C52  H74  single    0.970  0.020  1.090
 A78  C52  H75  single    0.970  0.020  1.090
 A78  C53  C54  aromatic  1.393  0.020  1.393
 A78  C53  C58  aromatic  1.393  0.020  1.393
 A78  C54  C55  aromatic  1.389  0.020  1.389
 A78  C54  H76  single    0.930  0.020  1.080
 A78  C55  C56  aromatic  1.388  0.020  1.388
 A78  C55  H77  single    0.930  0.020  1.080
 A78  C56  C57  aromatic  1.390  0.020  1.390
 A78  C56  H78  single    0.930  0.020  1.080
 A78  C57  C58  aromatic  1.387  0.020  1.387
 A78  C57  H79  single    0.930  0.020  1.080
 A78  C58  H80  single    0.930  0.020  1.080
 A78  N81  C82  single    1.455  0.020  1.455
 A78  N81  C97  single    1.389  0.020  1.389
 A78  N81  H88  single    0.890  0.020  1.040
 A78  C82  C83  single    1.527  0.020  1.527
 A78  C82  C85  single    1.542  0.020  1.542
 A78  C82  H89  single    0.970  0.020  1.090
 A78  C83  O84  double    1.221  0.020  1.221
 A78  C85  C86  single    1.524  0.020  1.524
 A78  C85  C87  single    1.524  0.020  1.524
 A78  C85  H90  single    0.970  0.020  1.090
 A78  C86  H91  single    0.970  0.020  1.090
 A78  C86  H92  single    0.970  0.020  1.090
 A78  C86  H93  single    0.970  0.020  1.090
 A78  C87  H94  single    0.970  0.020  1.090
 A78  C87  H95  single    0.970  0.020  1.090
 A78  C87  H96  single    0.970  0.020  1.090
 A78  C97  O98  double    1.217  0.020  1.217
 A78  C97  N99  single    1.367  0.020  1.367
 A78  N99  C2   single    1.453  0.020  1.453
 A78  N99  C3   single    1.444  0.020  1.444
 A78  C2   H10  single    0.970  0.020  1.090
 A78  C2   H1   single    0.970  0.020  1.090
 A78  C2   H11  single    0.970  0.020  1.090
 A78  C3   C8   single    1.507  0.020  1.507
 A78  C3   H2   single    0.970  0.020  1.090
 A78  C3   H3   single    0.970  0.020  1.090
 A78  C8   C12  aromatic  1.378  0.020  1.378
 A78  C8   N10  aromatic  1.343  0.020  1.343
 A78  C12  C13  aromatic  1.389  0.020  1.389
 A78  C12  H4   single    0.930  0.020  1.080
 A78  N10  C14  aromatic  1.335  0.020  1.335
 A78  N10  H5   single    0.860  0.020  1.020
 A78  C13  C15  aromatic  1.387  0.020  1.387
 A78  C13  H6   single    0.930  0.020  1.080
 A78  C14  C15  aromatic  1.375  0.020  1.375
 A78  C14  H7   single    0.930  0.020  1.080
 A78  C15  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
 A78  N22  C1   N3   115.77  3.000
 A78  N22  C1   O2   121.95  3.000
 A78  N3   C1   O2   122.22  3.000
 A78  C5   N3   C4   116.25  3.000
 A78  C5   N3   C1   123.28  3.000
 A78  C4   N3   C1   118.42  3.000
 A78  H14  C4   H13  108.51  3.000
 A78  H14  C4   H12  108.61  3.000
 A78  H13  C4   H12  108.07  3.000
 A78  H14  C4   N3   112.30  3.000
 A78  H13  C4   N3   108.66  3.000
 A78  H12  C4   N3   110.58  3.000
 A78  H16  C5   H15  104.68  3.000
 A78  H16  C5   C6   109.80  3.000
 A78  H15  C5   C6   108.08  3.000
 A78  H16  C5   N3   112.24  3.000
 A78  H15  C5   N3   108.51  3.000
 A78  C6   C5   N3   113.10  3.000
 A78  N8   C6   C7   118.09  3.000
 A78  N8   C6   C5   118.18  3.000
 A78  C7   C6   C5   123.73  3.000
 A78  H17  C7   C9   120.90  3.000
 A78  H17  C7   C6   119.42  3.000
 A78  C9   C7   C6   119.68  3.000
 A78  H18  N8   C10  118.79  3.000
 A78  H18  N8   C6   117.24  3.000
 A78  C10  N8   C6   123.97  3.000
 A78  H19  C9   C11  120.14  3.000
 A78  H19  C9   C7   119.76  3.000
 A78  C11  C9   C7   120.10  3.000
 A78  H20  C10  C11  123.50  3.000
 A78  H20  C10  N8   116.84  3.000
 A78  C11  C10  N8   119.66  3.000
 A78  H21  C11  C10  119.69  3.000
 A78  H21  C11  C9   121.80  3.000
 A78  C10  C11  C9   118.51  3.000
 A78  H29  N22  C23  111.69  3.000
 A78  H29  N22  C1   117.41  3.000
 A78  C23  N22  C1   118.45  3.000
 A78  H30  C23  C26  107.72  3.000
 A78  H30  C23  C24  108.92  3.000
 A78  C26  C23  C24  113.24  3.000
 A78  H30  C23  N22  108.91  3.000
 A78  C26  C23  N22  111.16  3.000
 A78  C24  C23  N22  106.82  3.000
 A78  N38  C24  O25  123.58  3.000
 A78  N38  C24  C23  115.13  3.000
 A78  O25  C24  C23  121.27  3.000
 A78  H31  C26  C28  106.97  3.000
 A78  H31  C26  C27  108.49  3.000
 A78  C28  C26  C27  111.03  3.000
 A78  H31  C26  C23  104.21  3.000
 A78  C28  C26  C23  112.55  3.000
 A78  C27  C26  C23  113.09  3.000
 A78  H34  C27  H33  106.94  3.000
 A78  H34  C27  H32  107.20  3.000
 A78  H33  C27  H32  107.45  3.000
 A78  H34  C27  C26  111.77  3.000
 A78  H33  C27  C26  112.89  3.000
 A78  H32  C27  C26  110.31  3.000
 A78  H37  C28  H36  107.56  3.000
 A78  H37  C28  H35  106.50  3.000
 A78  H36  C28  H35  108.10  3.000
 A78  H37  C28  C26  110.17  3.000
 A78  H36  C28  C26  111.75  3.000
 A78  H35  C28  C26  112.50  3.000
 A78  H59  N38  C39  114.36  3.000
 A78  H59  N38  C24  116.02  3.000
 A78  C39  N38  C24  122.98  3.000
 A78  H60  C39  C47  110.26  3.000
 A78  H60  C39  C40  108.77  3.000
 A78  C47  C39  C40  111.27  3.000
 A78  H60  C39  N38  107.54  3.000
 A78  C47  C39  N38  109.12  3.000
 A78  C40  C39  N38  109.81  3.000
 A78  H62  C40  H61  106.98  3.000
 A78  H62  C40  C41  110.73  3.000
 A78  H61  C40  C41  110.02  3.000
 A78  H62  C40  C39  107.94  3.000
 A78  H61  C40  C39  108.93  3.000
 A78  C41  C40  C39  112.07  3.000
 A78  C46  C41  C42  118.49  3.000
 A78  C46  C41  C40  120.76  3.000
 A78  C42  C41  C40  120.62  3.000
 A78  H63  C42  C43  119.53  3.000
 A78  H63  C42  C41  119.54  3.000
 A78  C43  C42  C41  120.92  3.000
 A78  H64  C43  C44  120.23  3.000
 A78  H64  C43  C42  119.74  3.000
 A78  C44  C43  C42  120.03  3.000
 A78  H65  C44  C45  120.26  3.000
 A78  H65  C44  C43  120.18  3.000
 A78  C45  C44  C43  119.55  3.000
 A78  H66  C45  C46  119.83  3.000
 A78  H66  C45  C44  120.00  3.000
 A78  C46  C45  C44  120.17  3.000
 A78  H67  C46  C45  119.67  3.000
 A78  H67  C46  C41  119.49  3.000
 A78  C45  C46  C41  120.84  3.000
 A78  H69  C47  H68  105.86  3.000
 A78  H69  C47  C49  110.53  3.000
 A78  H68  C47  C49  107.31  3.000
 A78  H69  C47  C39  108.54  3.000
 A78  H68  C47  C39  109.04  3.000
 A78  C49  C47  C39  115.14  3.000
 A78  H70  O48  C49  109.06  3.000
 A78  H71  C49  C51  107.67  3.000
 A78  H71  C49  O48  106.99  3.000
 A78  C51  C49  O48  109.62  3.000
 A78  H71  C49  C47  107.98  3.000
 A78  C51  C49  C47  110.11  3.000
 A78  O48  C49  C47  114.22  3.000
 A78  H72  N50  C83  117.25  3.000
 A78  H72  N50  C51  115.46  3.000
 A78  C83  N50  C51  123.72  3.000
 A78  H73  C51  C52  108.53  3.000
 A78  H73  C51  N50  107.81  3.000
 A78  C52  C51  N50  110.25  3.000
 A78  H73  C51  C49  108.11  3.000
 A78  C52  C51  C49  112.76  3.000
 A78  N50  C51  C49  109.23  3.000
 A78  H75  C52  H74  107.21  3.000
 A78  H75  C52  C53  110.73  3.000
 A78  H74  C52  C53  110.24  3.000
 A78  H75  C52  C51  108.24  3.000
 A78  H74  C52  C51  109.58  3.000
 A78  C53  C52  C51  110.74  3.000
 A78  C58  C53  C54  118.46  3.000
 A78  C58  C53  C52  120.55  3.000
 A78  C54  C53  C52  120.78  3.000
 A78  H76  C54  C55  119.47  3.000
 A78  H76  C54  C53  119.67  3.000
 A78  C55  C54  C53  120.86  3.000
 A78  H77  C55  C56  120.10  3.000
 A78  H77  C55  C54  119.81  3.000
 A78  C56  C55  C54  120.10  3.000
 A78  H78  C56  C57  120.29  3.000
 A78  H78  C56  C55  120.18  3.000
 A78  C57  C56  C55  119.53  3.000
 A78  H79  C57  C58  119.83  3.000
 A78  H79  C57  C56  120.06  3.000
 A78  C58  C57  C56  120.11  3.000
 A78  H80  C58  C57  119.68  3.000
 A78  H80  C58  C53  119.39  3.000
 A78  C57  C58  C53  120.93  3.000
 A78  H88  N81  C97  116.58  3.000
 A78  H88  N81  C82  109.59  3.000
 A78  C97  N81  C82  118.38  3.000
 A78  H89  C82  C85  107.59  3.000
 A78  H89  C82  C83  109.12  3.000
 A78  C85  C82  C83  111.23  3.000
 A78  H89  C82  N81  108.60  3.000
 A78  C85  C82  N81  113.07  3.000
 A78  C83  C82  N81  107.16  3.000
 A78  O84  C83  C82  120.99  3.000
 A78  O84  C83  N50  124.40  3.000
 A78  C82  C83  N50  114.59  3.000
 A78  H90  C85  C87  107.89  3.000
 A78  H90  C85  C86  107.17  3.000
 A78  C87  C85  C86  111.24  3.000
 A78  H90  C85  C82  106.11  3.000
 A78  C87  C85  C82  113.29  3.000
 A78  C86  C85  C82  110.80  3.000
 A78  H93  C86  H92  107.50  3.000
 A78  H93  C86  H91  107.16  3.000
 A78  H92  C86  H91  107.97  3.000
 A78  H93  C86  C85  112.00  3.000
 A78  H92  C86  C85  111.79  3.000
 A78  H91  C86  C85  110.22  3.000
 A78  H96  C87  H95  106.89  3.000
 A78  H96  C87  H94  107.27  3.000
 A78  H95  C87  H94  107.34  3.000
 A78  H96  C87  C85  112.09  3.000
 A78  H95  C87  C85  110.16  3.000
 A78  H94  C87  C85  112.79  3.000
 A78  C3   N99  C2   115.99  3.000
 A78  C3   N99  C97  123.58  3.000
 A78  C2   N99  C97  118.71  3.000
 A78  H11  C2   H1   108.59  3.000
 A78  H11  C2   H10  108.44  3.000
 A78  H1   C2   H10  108.08  3.000
 A78  H11  C2   N99  112.13  3.000
 A78  H1   C2   N99  110.53  3.000
 A78  H10  C2   N99  108.96  3.000
 A78  H3   C3   H2   104.80  3.000
 A78  H3   C3   C8   109.81  3.000
 A78  H2   C3   C8   108.01  3.000
 A78  H3   C3   N99  112.14  3.000
 A78  H2   C3   N99  108.39  3.000
 A78  C8   C3   N99  113.26  3.000
 A78  N10  C8   C12  118.08  3.000
 A78  N10  C8   C3   118.02  3.000
 A78  C12  C8   C3   123.90  3.000
 A78  H4   C12  C13  120.91  3.000
 A78  H4   C12  C8   119.44  3.000
 A78  C13  C12  C8   119.65  3.000
 A78  H5   N10  C14  118.97  3.000
 A78  H5   N10  C8   117.02  3.000
 A78  C14  N10  C8   124.01  3.000
 A78  H6   C13  C15  120.13  3.000
 A78  H6   C13  C12  119.74  3.000
 A78  C15  C13  C12  120.13  3.000
 A78  H7   C14  C15  123.55  3.000
 A78  H7   C14  N10  116.82  3.000
 A78  C15  C14  N10  119.63  3.000
 A78  H8   C15  C14  119.73  3.000
 A78  H8   C15  C13  121.77  3.000
 A78  C14  C15  C13  118.49  3.000
 A78  N99  C97  O98  122.11  3.000
 A78  N99  C97  N81  115.72  3.000
 A78  O98  C97  N81  122.10  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
 A78  CONST_01  C11  C9   C7   C6      0.00   0.0  0
 A78  CONST_02  C11  C10  N8   C6      0.00   0.0  0
 A78  CONST_03  C10  N8   C6   C7      0.00   0.0  0
 A78  CONST_04  C10  C11  C9   C7      0.00   0.0  0
 A78  CONST_05  C9   C7   C6   N8      0.00   0.0  0
 A78  CONST_06  C9   C11  C10  N8      0.00   0.0  0
 A78  CONST_07  C44  C43  C42  C41     0.00   0.0  0
 A78  CONST_08  C44  C45  C46  C41     0.00   0.0  0
 A78  CONST_09  C45  C46  C41  C42     0.00   0.0  0
 A78  CONST_10  C45  C44  C43  C42     0.00   0.0  0
 A78  CONST_11  C46  C41  C42  C43     0.00   0.0  0
 A78  CONST_12  C46  C45  C44  C43     0.00   0.0  0
 A78  CONST_13  C56  C55  C54  C53     0.00   0.0  0
 A78  CONST_14  C56  C57  C58  C53     0.00   0.0  0
 A78  CONST_15  C57  C58  C53  C54     0.00   0.0  0
 A78  CONST_16  C57  C56  C55  C54     0.00   0.0  0
 A78  CONST_17  C58  C53  C54  C55     0.00   0.0  0
 A78  CONST_18  C58  C57  C56  C55     0.00   0.0  0
 A78  CONST_19  C15  C13  C12  C8      0.00   0.0  0
 A78  CONST_20  C15  C14  N10  C8      0.00   0.0  0
 A78  CONST_21  C14  N10  C8   C12     0.00   0.0  0
 A78  CONST_22  C14  C15  C13  C12     0.00   0.0  0
 A78  CONST_23  C13  C12  C8   N10     0.00   0.0  0
 A78  CONST_24  C13  C15  C14  N10     0.00   0.0  0
 A78  CONST_25  C9   C7   C6   C5    180.00   0.0  0
 A78  CONST_26  C10  N8   C6   C5    180.00   0.0  0
 A78  CONST_27  C43  C42  C41  C40   180.00   0.0  0
 A78  CONST_28  C45  C46  C41  C40   180.00   0.0  0
 A78  CONST_29  C55  C54  C53  C52   180.00   0.0  0
 A78  CONST_30  C57  C58  C53  C52   180.00   0.0  0
 A78  CONST_31  C13  C12  C8   C3    180.00   0.0  0
 A78  CONST_32  C14  N10  C8   C3    180.00   0.0  0
 A78  CONST_33  H19  C9   C7   C6    180.00   0.0  0
 A78  CONST_34  H20  C10  N8   C6    180.00   0.0  0
 A78  CONST_35  H18  N8   C6   C7    180.00   0.0  0
 A78  CONST_36  H21  C11  C9   C7    180.00   0.0  0
 A78  CONST_37  H17  C7   C6   N8    180.00   0.0  0
 A78  CONST_38  H64  C43  C42  C41   180.00   0.0  0
 A78  CONST_39  H66  C45  C46  C41   180.00   0.0  0
 A78  CONST_40  H67  C46  C41  C42   180.00   0.0  0
 A78  CONST_41  H65  C44  C43  C42   180.00   0.0  0
 A78  CONST_42  H63  C42  C43  C44   180.00   0.0  0
 A78  CONST_43  H77  C55  C54  C53   180.00   0.0  0
 A78  CONST_44  H79  C57  C58  C53   180.00   0.0  0
 A78  CONST_45  H80  C58  C53  C54   180.00   0.0  0
 A78  CONST_46  H78  C56  C55  C54   180.00   0.0  0
 A78  CONST_47  H76  C54  C55  C56   180.00   0.0  0
 A78  CONST_48  H6   C13  C12  C8    180.00   0.0  0
 A78  CONST_49  H7   C14  N10  C8    180.00   0.0  0
 A78  CONST_50  H5   N10  C8   C12   180.00   0.0  0
 A78  CONST_51  H8   C15  C13  C12   180.00   0.0  0
 A78  CONST_52  H4   C12  C8   N10   180.00   0.0  0
 A78  CONST_53  C4   N3   C1   O2      0.00   0.0  0
 A78  CONST_54  C5   N3   C1   O2    180.00   0.0  0
 A78  CONST_55  C23  N22  C1   O2      0.00   0.0  0
 A78  CONST_58  C82  C83  N50  C51   180.00   0.0  0
 A78  CONST_59  O84  C83  N50  C51     0.00   0.0  0
 A78  CONST_61  C2   N99  C97  O98     0.00   0.0  0
 A78  CONST_62  C3   N99  C97  O98   180.00   0.0  0
 A78  CONST_63  C23  N22  C1   N3    180.00   0.0  0
 A78  CONST_64  N22  C1   N3   C4    180.00   0.0  0
 A78  CONST_65  N22  C1   N3   C5      0.00   0.0  0
 A78  CONST_66  C2   N99  C97  N81   180.00   0.0  0
 A78  CONST_67  C3   N99  C97  N81     0.00   0.0  0
 A78  CONST_68  N99  C97  N81  C82   180.00   0.0  0
 A78  CONST_70  H59  N38  C24  C23     0.00   0.0  0
 A78  CONST_71  H72  N50  C83  C82     0.00   0.0  0
 A78  Var_01    C7   C6   C5   N3    119.95  30.0  2
 A78  Var_02    C42  C41  C40  C39    96.07  30.0  2
 A78  Var_03    C54  C53  C52  C51    93.34  30.0  2
 A78  Var_04    C12  C8   C3   N99   120.55  30.0  2
 A78  Var_05    C6   C5   N3   C1     79.53  30.0  3
 A78  Var_06    C8   C3   N99  C97    79.94  30.0  3
 A78  Var_07    H12  C4   N3   C1     38.48  30.0  3
 A78  Var_08    H32  C27  C26  C23  -167.35  30.0  3
 A78  Var_09    H35  C28  C26  C23   -71.52  30.0  3
 A78  Var_10    H91  C86  C85  C82  -175.30  30.0  3
 A78  Var_11    H94  C87  C85  C82    60.47  30.0  3
 A78  Var_12    H10  C2   N99  C97   152.19  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
 A78  chir_01  C23  N22  C24  C26  positiv
 A78  chir_02  C39  N38  C40  C47  negativ
 A78  chir_03  C49  O48  C51  C47  positiv
 A78  chir_04  C51  N50  C52  C49  negativ
 A78  chir_05  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
 A78  plan-1  C5   0.020
 A78  plan-1  C6   0.020
 A78  plan-1  C7   0.020
 A78  plan-1  N8   0.020
 A78  plan-1  C9   0.020
 A78  plan-1  C10  0.020
 A78  plan-1  C11  0.020
 A78  plan-1  H17  0.020
 A78  plan-1  H18  0.020
 A78  plan-1  H19  0.020
 A78  plan-1  H20  0.020
 A78  plan-1  H21  0.020
 A78  plan-2  N81  0.020
 A78  plan-2  C82  0.020
 A78  plan-2  O98  0.020
 A78  plan-2  N99  0.020
 A78  plan-2  C2   0.020
 A78  plan-2  C3   0.020
 A78  plan-2  H88  0.020
 A78  plan-2  C97  0.020
 A78  plan-3  C40  0.020
 A78  plan-3  C41  0.020
 A78  plan-3  C42  0.020
 A78  plan-3  C43  0.020
 A78  plan-3  C44  0.020
 A78  plan-3  C45  0.020
 A78  plan-3  C46  0.020
 A78  plan-3  H63  0.020
 A78  plan-3  H64  0.020
 A78  plan-3  H65  0.020
 A78  plan-3  H66  0.020
 A78  plan-3  H67  0.020
 A78  plan-4  C52  0.020
 A78  plan-4  C53  0.020
 A78  plan-4  C54  0.020
 A78  plan-4  C55  0.020
 A78  plan-4  C56  0.020
 A78  plan-4  C57  0.020
 A78  plan-4  C58  0.020
 A78  plan-4  H76  0.020
 A78  plan-4  H77  0.020
 A78  plan-4  H78  0.020
 A78  plan-4  H79  0.020
 A78  plan-4  H80  0.020
 A78  plan-5  C3   0.020
 A78  plan-5  C8   0.020
 A78  plan-5  C12  0.020
 A78  plan-5  N10  0.020
 A78  plan-5  C13  0.020
 A78  plan-5  C14  0.020
 A78  plan-5  C15  0.020
 A78  plan-5  H4   0.020
 A78  plan-5  H5   0.020
 A78  plan-5  H6   0.020
 A78  plan-5  H7   0.020
 A78  plan-5  H8   0.020
 A78  plan-6  C1   0.020
 A78  plan-6  O2   0.020
 A78  plan-6  N3   0.020
 A78  plan-6  C4   0.020
 A78  plan-6  C5   0.020
 A78  plan-6  N22  0.020
 A78  plan-6  C23  0.020
 A78  plan-6  H29  0.020
 A78  plan-7  C23  0.020
 A78  plan-7  C24  0.020
 A78  plan-7  O25  0.020
 A78  plan-7  N38  0.020
 A78  plan-7  C39  0.020
 A78  plan-7  H59  0.020
 A78  plan-8  N50  0.020
 A78  plan-8  C51  0.020
 A78  plan-8  C82  0.020
 A78  plan-8  C83  0.020
 A78  plan-8  O84  0.020
 A78  plan-8  H72  0.020

