# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct 23 00:32:39 2022
#   Inital geometry file: a 431 line input string
#   Ligand name: 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCNC(=O)c1cccc(c1)C(O)=O)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C
#
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
 5N0  5N0  "3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid"  ligand  174  99  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5N0
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
 5N0  C1   C  CH3   0  -0.523  12.0826   5.4458   -7.4672
 5N0  N1   N  NR5   0  -0.439  11.2617   4.8197   -6.4471
 5N0  O1   O  O     0  -0.465  13.9013   5.0258   -5.1902
 5N0  C2   C  CR15  0  -0.096   9.9424   4.5363   -6.5994
 5N0  N2   N  N     0  -0.451  10.5863   3.8537   -4.5801
 5N0  O2   O  O     0  -0.469  16.8074   2.5036    0.7814
 5N0  C3   C  CR15  0  -0.209   9.5403   3.9384   -5.4331
 5N0  N3   N  NH1   0  -0.729  13.0728   3.7986   -3.4690
 5N0  O3   O  O     0  -0.475  14.4606  -3.2244    4.2914
 5N0  C4   C  CR5   0   0.352  11.6108   4.3898   -5.2095
 5N0  N4   N  N     0  -0.495  14.1882   2.9087   -1.6025
 5N0  O4   O  O     0  -0.489   9.5584  -7.8589    2.0280
 5N0  C5   C  C     0   0.514  12.9703   4.4557   -4.6425
 5N0  N5   N  NR5   0  -0.439  16.1812   3.8293   -1.7671
 5N0  O5   O  O     0  -0.457   6.4423  -7.1895    3.6575
 5N0  C6   C  CR5   0   0.358  15.3830   3.0121   -1.0534
 5N0  N6   N  NH1   0  -0.743  14.8853   1.3229    0.4913
 5N0  O6   O  O     0  -0.466  11.0850  -3.5389    7.3146
 5N0  C7   C  CH3   0  -0.522  17.5509   4.2235   -1.5002
 5N0  N7   N  NR5   0  -0.469  15.4806  -0.6085    3.4480
 5N0  O7   O  O     0  -0.482  14.6727   2.1740    5.5489
 5N0  C8   C  CR15  0  -0.115  15.4531   4.2799   -2.8282
 5N0  N8   N  NH1   0  -0.757  12.7392  -2.9246    2.8544
 5N0  O8   O  O     0  -0.478  14.9226   6.3021   -0.0921
 5N0  C9   C  CR5   0   0.373  14.2153   3.6939   -2.6957
 5N0  N9   N  NR5   0  -0.472  11.4075  -6.1736    3.5868
 5N0  O9   O  O     0  -0.492  10.1914   8.0236   -5.0609
 5N0  N10  N  NH1   0  -0.651   8.6727  -5.9265    1.2360
 5N0  C11  C  CR5   0   0.268  14.4687  -1.3188    2.8686
 5N0  N11  N  NH2   0  -0.790   4.7512  -7.1677    1.5812
 5N0  C12  C  CH3   0  -0.517  16.1577  -0.8868    4.6983
 5N0  C13  C  CR15  0  -0.066  15.7876   0.4615    2.6703
 5N0  C14  C  CR5   0   0.281  14.9628   0.4418    1.5631
 5N0  N14  N  NH1   0  -0.718   6.8608  -4.9773    3.5974
 5N0  C15  C  CR15  0  -0.489  14.1340  -0.6849    1.6858
 5N0  N15  N  N     0  -0.484   8.6032  -3.8834    4.7725
 5N0  N16  N  NR5   0  -0.440   9.1428  -5.4015    6.2780
 5N0  C17  C  CR5   0   0.273  10.6405  -5.8001    2.5238
 5N0  N17  N  NH1   0  -0.738  10.6366  -2.1700    5.5626
 5N0  C18  C  CH3   0  -0.519  11.3499  -7.4222    4.3180
 5N0  N18  N  NR5   0  -0.474  13.1281   0.0889    6.7900
 5N0  C19  C  CR15  0  -0.077  12.2882  -5.1779    3.8858
 5N0  N19  N  NH1   0  -0.755  13.0841   2.3823    3.9571
 5N0  C20  C  CR15  0  -0.482  11.0519  -4.5435    2.1275
 5N0  N20  N  NR5   0  -0.471  15.0230   5.0221    2.5046
 5N0  C21  C  CR5   0   0.266  12.0913  -4.1485    2.9875
 5N0  N21  N  NH1   0  -0.753  12.7089   5.8522   -0.1634
 5N0  N22  N  NR5   0  -0.467  12.4865   7.6344   -3.2645
 5N0  C23  C  CH2   0  -0.284   7.5776  -6.4575    0.4546
 5N0  N23  N  NH1   0  -0.639   8.9385   8.1947   -3.1745
 5N0  C24  C  CH2   0  -0.473   6.3323  -5.5923    0.6293
 5N0  C25  C  CH1   0  -0.212   5.4623  -5.9354    1.8486
 5N0  C26  C  C     0   0.527   6.2985  -6.1119    3.1114
 5N0  C27  C  CH3   0  -0.518   9.7785  -6.1043    7.3779
 5N0  C28  C  CR15  0  -0.123   8.1271  -5.9276    5.5367
 5N0  C29  C  CR5   0   0.348   7.8132  -4.9621    4.6075
 5N0  C30  C  CR5   0   0.366   9.4003  -4.1733    5.7832
 5N0  C31  C  C     0   0.490  10.4517  -3.2809    6.3009
 5N0  C32  C  CR5   0   0.262  12.8882   0.6245    5.5549
 5N0  C33  C  CH3   0  -0.509  14.0391   0.5609    7.8162
 5N0  C34  C  CR15  0  -0.071  12.3427  -1.0022    6.9692
 5N0  C35  C  CR15  0  -0.474  11.9255  -0.1543    4.9365
 5N0  C36  C  CR5   0   0.270  11.5800  -1.1821    5.8305
 5N0  C38  C  CR15  0  -0.481  13.1474   3.9301    2.0330
 5N0  C39  C  CR5   0   0.257  14.0043   4.9266    1.6010
 5N0  C40  C  CH3   0  -0.518  16.1547   5.9262    2.4846
 5N0  C41  C  CR15  0  -0.074  14.8316   4.1195    3.4998
 5N0  C42  C  CR5   0   0.277  13.6723   3.4158    3.2323
 5N0  C44  C  CR5   0   0.263  11.1674   7.4446   -2.9792
 5N0  C45  C  CH3   0  -0.522  13.0550   8.3432   -4.3923
 5N0  C46  C  CR15  0  -0.066  13.2463   7.0994   -2.2726
 5N0  C47  C  CR15  0  -0.482  11.0849   6.7607   -1.7813
 5N0  C48  C  CR5   0   0.265  12.4017   6.5381   -1.3358
 5N0  C50  C  CH2   0  -0.300   7.6838   8.5908   -3.7733
 5N0  C51  C  CH2   0  -0.472   6.5738   7.5815   -3.4900
 5N0  C52  C  CH2   0  -0.319   6.7637   6.2051   -4.1477
 5N0  C53  C  CH2   0  -0.283   4.6816   5.9785   -5.3761
 5N0  C54  C  CH2   0  -0.457   4.0142   5.2636   -6.5462
 5N0  C55  C  CH2   0  -0.295   4.3697   3.7849   -6.6618
 5N0  C56  C  C     0   0.486   6.3001   3.0029   -8.0659
 5N0  C57  C  CR6   0  -0.048   5.4347   2.0476   -8.8287
 5N0  C58  C  CR16  0  -0.287   5.4110   2.1260  -10.2140
 5N0  C59  C  CR6   0  -0.068   4.6725   1.2132  -10.9601
 5N0  C60  C  CR16  0  -0.260   3.9795   0.1914  -10.3126
 5N0  C61  C  CR16  0  -0.228   4.0198   0.0996   -8.9305
 5N0  C62  C  CR16  0  -0.248   4.7373   1.0264   -8.1890
 5N0  C63  C  C     0   0.534   4.6631   1.3663  -12.4375
 5N0  C64  C  CH3   0  -0.539   6.6290   6.8963   -6.4742
 5N0  N24  N  NT    0  -0.424   6.1382   5.9993   -5.4467
 5N0  N25  N  NH1   0  -0.627   5.7726   3.5994   -6.9895
 5N0  O10  O  O     0  -0.483   7.4593   3.1812   -8.4259
 5N0  O11  O  OH1   0  -0.592   3.9852   0.4072  -13.0522
 5N0  O12  O  O     0  -0.428   5.2148   2.2676  -13.0203
 5N0  H1   H  HCH3  0   0.264  12.9356   4.8218   -7.7170
 5N0  H2   H  HCH3  0   0.264  11.4722   5.5763   -8.3558
 5N0  H3   H  HCH3  0   0.268  12.4346   6.4196   -7.1393
 5N0  H4   H  HCR5  0   0.296   9.4090   4.7584   -7.5079
 5N0  H5   H  HCR5  0   0.259   8.5575   3.5712   -5.1820
 5N0  H6   H  HNH1  0   0.411  12.2397   3.3556   -3.1057
 5N0  H7   H  HNH1  0   0.414  14.0785   1.2377   -0.1109
 5N0  H8   H  HCH3  0   0.263  18.1941   3.3533   -1.4088
 5N0  H9   H  HCH3  0   0.262  17.8962   4.8279   -2.3336
 5N0  H10  H  HCH3  0   0.267  17.6101   4.8119   -0.5888
 5N0  H11  H  HCR5  0   0.302  15.8650   4.9605   -3.5504
 5N0  H12  H  HNH1  0   0.417  12.3072  -2.2861    2.2065
 5N0  H13  H  HNH1  0   0.404   8.7586  -4.9231    1.2450
 5N0  H14  H  HNH2  0   0.350   4.1749  -7.4264    2.3718
 5N0  H15  H  HNH2  0   0.351   4.1155  -7.0134    0.8088
 5N0  H17  H  HCH3  0   0.254  16.8063  -1.7555    4.6123
 5N0  H18  H  HCH3  0   0.253  16.7603  -0.0211    4.9566
 5N0  H19  H  HCH3  0   0.257  15.4416  -1.0595    5.4964
 5N0  H20  H  HCR5  0   0.287  16.5489   1.1593    2.9695
 5N0  H21  H  HNH1  0   0.408   6.7416  -4.1103    3.0942
 5N0  H22  H  HCR5  0   0.269  13.3979  -0.9989    0.9608
 5N0  H23  H  HNH1  0   0.415  10.0880  -2.0758    4.7199
 5N0  H24  H  HCH3  0   0.254  11.9500  -7.3179    5.2182
 5N0  H25  H  HCH3  0   0.254  10.3297  -7.6571    4.6083
 5N0  H26  H  HCH3  0   0.257  11.7459  -8.2459    3.7280
 5N0  H27  H  HCR5  0   0.287  12.9700  -5.2760    4.7119
 5N0  H28  H  HNH1  0   0.416  12.1938   2.0570    3.6154
 5N0  H29  H  HCR5  0   0.268  10.6736  -3.9703    1.2940
 5N0  H30  H  HNH1  0   0.415  11.9233   5.4705    0.3390
 5N0  H31  H  HCH2  0   0.252   7.3812  -7.4855    0.7562
 5N0  H32  H  HCH2  0   0.251   7.8546  -6.4842   -0.6031
 5N0  H33  H  HNH1  0   0.402   8.9675   8.1692   -2.1677
 5N0  H34  H  HCH2  0   0.261   5.7000  -5.6939   -0.2555
 5N0  H35  H  HCH2  0   0.247   6.6191  -4.5375    0.6567
 5N0  H36  H  HCH1  0   0.257   4.7947  -5.0765    2.0207
 5N0  H37  H  HCH3  0   0.261   9.3544  -7.1029    7.4256
 5N0  H38  H  HCH3  0   0.263  10.8496  -6.1866    7.2187
 5N0  H39  H  HCH3  0   0.266   9.5956  -5.5967    8.3207
 5N0  H40  H  HCR5  0   0.305   7.7303  -6.9054    5.7373
 5N0  H41  H  HCH3  0   0.253  13.8472  -0.0105    8.7203
 5N0  H42  H  HCH3  0   0.253  15.0761   0.4159    7.5249
 5N0  H43  H  HCH3  0   0.256  13.8759   1.6131    8.0318
 5N0  H44  H  HCR5  0   0.292  12.3790  -1.5572    7.8888
 5N0  H45  H  HCR5  0   0.270  11.5360  -0.0296    3.9374
 5N0  H46  H  HCR5  0   0.267  12.2623   3.5765    1.5250
 5N0  H47  H  HCH3  0   0.253  16.6644   5.8484    3.4414
 5N0  H48  H  HCH3  0   0.257  16.8563   5.6671    1.6952
 5N0  H49  H  HCH3  0   0.253  15.8336   6.9553    2.3496
 5N0  H50  H  HCR5  0   0.289  15.5261   4.0495    4.3163
 5N0  H51  H  HCH3  0   0.253  14.1180   8.4731   -4.2093
 5N0  H52  H  HCH3  0   0.259  12.9271   7.7870   -5.3160
 5N0  H53  H  HCH3  0   0.252  12.6030   9.3256   -4.5048
 5N0  H54  H  HCR5  0   0.286  14.3181   7.1573   -2.3124
 5N0  H55  H  HCR5  0   0.267  10.1810   6.4261   -1.2940
 5N0  H56  H  HCH2  0   0.251   7.8412   8.7260   -4.8404
 5N0  H57  H  HCH2  0   0.249   7.3966   9.5654   -3.3709
 5N0  H58  H  HCH2  0   0.245   5.6198   8.0236   -3.7903
 5N0  H59  H  HCH2  0   0.238   6.5042   7.4513   -2.4064
 5N0  H60  H  HCH2  0   0.240   6.3693   5.4348   -3.4819
 5N0  H61  H  HCH2  0   0.244   7.8315   5.9909   -4.2520
 5N0  H62  H  HCH2  0   0.214   4.2641   6.9941   -5.2990
 5N0  H63  H  HCH2  0   0.233   4.3989   5.4588   -4.4560
 5N0  H64  H  HCH2  0   0.236   4.2279   5.7639   -7.4939
 5N0  H65  H  HCH2  0   0.247   2.9337   5.3376   -6.4009
 5N0  H66  H  HCH2  0   0.259   3.7497   3.3270   -7.4304
 5N0  H67  H  HCH2  0   0.235   4.1363   3.2777   -5.7207
 5N0  H68  H  HCR6  0   0.269   5.9622   2.9095  -10.7173
 5N0  H69  H  HCR6  0   0.273   3.4085  -0.5343  -10.8747
 5N0  H70  H  HCR6  0   0.270   3.4899  -0.6983   -8.4281
 5N0  H71  H  HCR6  0   0.278   4.7629   0.9426   -7.1094
 5N0  H72  H  HCH3  0   0.236   7.7194   6.9056   -6.4667
 5N0  H73  H  HCH3  0   0.241   6.3148   6.5580   -7.4624
 5N0  H74  H  HCH3  0   0.209   6.2773   7.9311   -6.3572
 5N0  H76  H  HNH1  0   0.417   6.3819   4.2309   -6.4700
 5N0  H77  H  HOH1  0   0.486   4.0041   0.5502  -14.0106
 5N0  C10  C  C     0   0.501  15.7772   2.2756    0.1638
 5N0  C16  C  C     0   0.497  13.9126  -2.5595    3.4220
 5N0  C22  C  C     0   0.505   9.5861  -6.6384    1.9218
 5N0  C37  C  C     0   0.513  13.6313   1.7799    5.0384
 5N0  C43  C  C     0   0.509  13.9409   5.7501    0.3874
 5N0  C49  C  C     0   0.498  10.0708   7.9118   -3.8452

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
 5N0  O12  C63  double    1.207  0.020  1.207
 5N0  O11  C63  single    1.326  0.020  1.326
 5N0  C63  C59  single    1.485  0.020  1.485
 5N0  C59  C58  aromatic  1.391  0.020  1.391
 5N0  C59  C60  aromatic  1.394  0.020  1.394
 5N0  C58  C57  aromatic  1.388  0.020  1.388
 5N0  O10  C56  double    1.227  0.020  1.227
 5N0  C60  C61  aromatic  1.386  0.020  1.386
 5N0  C57  C56  single    1.498  0.020  1.498
 5N0  C57  C62  aromatic  1.392  0.020  1.392
 5N0  C56  N25  single    1.339  0.020  1.339
 5N0  C61  C62  aromatic  1.387  0.020  1.387
 5N0  N25  C55  single    1.453  0.020  1.453
 5N0  C55  C54  single    1.525  0.020  1.525
 5N0  C54  C53  single    1.525  0.020  1.525
 5N0  C64  N24  single    1.450  0.020  1.450
 5N0  N24  C53  single    1.458  0.020  1.458
 5N0  N24  C52  single    1.456  0.020  1.456
 5N0  C1   N1   single    1.451  0.020  1.451
 5N0  C2   N1   aromatic  1.358  0.020  1.358
 5N0  C2   C3   aromatic  1.371  0.020  1.371
 5N0  C52  C51  single    1.537  0.020  1.537
 5N0  N1   C4   aromatic  1.356  0.020  1.356
 5N0  C3   N2   aromatic  1.352  0.020  1.352
 5N0  O9   C49  double    1.227  0.020  1.227
 5N0  C4   N2   aromatic  1.316  0.020  1.316
 5N0  C4   C5   single    1.474  0.020  1.474
 5N0  C51  C50  single    1.527  0.020  1.527
 5N0  C45  N22  single    1.448  0.020  1.448
 5N0  O1   C5   double    1.221  0.020  1.221
 5N0  C50  N23  single    1.446  0.020  1.446
 5N0  C49  N23  single    1.346  0.020  1.346
 5N0  C49  C44  single    1.473  0.020  1.473
 5N0  C5   N3   single    1.349  0.020  1.349
 5N0  N22  C44  aromatic  1.363  0.020  1.363
 5N0  N22  C46  aromatic  1.359  0.020  1.359
 5N0  C44  C47  aromatic  1.382  0.020  1.382
 5N0  N3   C9   single    1.384  0.020  1.384
 5N0  C46  C48  aromatic  1.381  0.020  1.381
 5N0  C47  C48  aromatic  1.408  0.020  1.408
 5N0  C9   C8   aromatic  1.376  0.020  1.376
 5N0  C9   N4   aromatic  1.346  0.020  1.346
 5N0  C8   N5   aromatic  1.364  0.020  1.364
 5N0  C48  N21  single    1.393  0.020  1.393
 5N0  N5   C7   single    1.450  0.020  1.450
 5N0  N5   C6   aromatic  1.347  0.020  1.347
 5N0  N4   C6   aromatic  1.319  0.020  1.319
 5N0  N21  C43  single    1.353  0.020  1.353
 5N0  C6   C10  single    1.476  0.020  1.476
 5N0  O8   C43  double    1.224  0.020  1.224
 5N0  C43  C39  single    1.468  0.020  1.468
 5N0  C10  N6   single    1.345  0.020  1.345
 5N0  C10  O2   double    1.223  0.020  1.223
 5N0  N6   C14  single    1.390  0.020  1.390
 5N0  C39  C38  aromatic  1.383  0.020  1.383
 5N0  C39  N20  aromatic  1.365  0.020  1.365
 5N0  C38  C42  aromatic  1.407  0.020  1.407
 5N0  C40  N20  single    1.449  0.020  1.449
 5N0  N20  C41  aromatic  1.357  0.020  1.357
 5N0  C14  C15  aromatic  1.404  0.020  1.404
 5N0  C14  C13  aromatic  1.381  0.020  1.381
 5N0  C24  C25  single    1.537  0.020  1.537
 5N0  C24  C23  single    1.526  0.020  1.526
 5N0  C25  N11  single    1.448  0.020  1.448
 5N0  C25  C26  single    1.525  0.020  1.525
 5N0  C15  C11  aromatic  1.383  0.020  1.383
 5N0  C42  C41  aromatic  1.382  0.020  1.382
 5N0  C42  N19  single    1.393  0.020  1.393
 5N0  C13  N7   aromatic  1.358  0.020  1.358
 5N0  N14  C26  single    1.356  0.020  1.356
 5N0  N14  C29  single    1.388  0.020  1.388
 5N0  C23  N10  single    1.446  0.020  1.446
 5N0  N19  C37  single    1.353  0.020  1.353
 5N0  C26  O5   double    1.217  0.020  1.217
 5N0  N10  C22  single    1.346  0.020  1.346
 5N0  C11  N7   aromatic  1.365  0.020  1.365
 5N0  C11  C16  single    1.468  0.020  1.468
 5N0  N8   C21  single    1.391  0.020  1.391
 5N0  N8   C16  single    1.354  0.020  1.354
 5N0  C20  C21  aromatic  1.406  0.020  1.406
 5N0  C20  C17  aromatic  1.380  0.020  1.380
 5N0  N7   C12  single    1.449  0.020  1.449
 5N0  C29  N15  aromatic  1.347  0.020  1.347
 5N0  C29  C28  aromatic  1.376  0.020  1.376
 5N0  N15  C30  aromatic  1.319  0.020  1.319
 5N0  C35  C32  aromatic  1.384  0.020  1.384
 5N0  C35  C36  aromatic  1.405  0.020  1.405
 5N0  C21  C19  aromatic  1.380  0.020  1.380
 5N0  C16  O3   double    1.224  0.020  1.224
 5N0  C37  O7   double    1.225  0.020  1.225
 5N0  C37  C32  single    1.468  0.020  1.468
 5N0  C22  C17  single    1.475  0.020  1.475
 5N0  C22  O4   double    1.225  0.020  1.225
 5N0  N17  C36  single    1.392  0.020  1.392
 5N0  N17  C31  single    1.347  0.020  1.347
 5N0  C17  N9   aromatic  1.363  0.020  1.363
 5N0  C32  N18  aromatic  1.367  0.020  1.367
 5N0  C36  C34  aromatic  1.382  0.020  1.382
 5N0  C30  C31  single    1.473  0.020  1.473
 5N0  C30  N16  aromatic  1.349  0.020  1.349
 5N0  C28  N16  aromatic  1.363  0.020  1.363
 5N0  C19  N9   aromatic  1.362  0.020  1.362
 5N0  C31  O6   double    1.223  0.020  1.223
 5N0  N9   C18  single    1.448  0.020  1.448
 5N0  N16  C27  single    1.452  0.020  1.452
 5N0  N18  C34  aromatic  1.356  0.020  1.356
 5N0  N18  C33  single    1.451  0.020  1.451
 5N0  C1   H1   single    0.970  0.020  1.090
 5N0  C1   H2   single    0.970  0.020  1.090
 5N0  C1   H3   single    0.970  0.020  1.090
 5N0  C2   H4   single    0.930  0.020  1.080
 5N0  C3   H5   single    0.930  0.020  1.080
 5N0  N3   H6   single    0.860  0.020  1.020
 5N0  N6   H7   single    0.860  0.020  1.020
 5N0  C7   H8   single    0.970  0.020  1.090
 5N0  C7   H9   single    0.970  0.020  1.090
 5N0  C7   H10  single    0.970  0.020  1.090
 5N0  C8   H11  single    0.930  0.020  1.080
 5N0  N8   H12  single    0.860  0.020  1.020
 5N0  N10  H13  single    0.860  0.020  1.020
 5N0  N11  H14  single    0.890  0.020  1.040
 5N0  N11  H15  single    0.890  0.020  1.040
 5N0  C12  H17  single    0.970  0.020  1.090
 5N0  C12  H18  single    0.970  0.020  1.090
 5N0  C12  H19  single    0.970  0.020  1.090
 5N0  C13  H20  single    0.930  0.020  1.080
 5N0  N14  H21  single    0.860  0.020  1.020
 5N0  C15  H22  single    0.930  0.020  1.080
 5N0  N17  H23  single    0.860  0.020  1.020
 5N0  C18  H24  single    0.970  0.020  1.090
 5N0  C18  H25  single    0.970  0.020  1.090
 5N0  C18  H26  single    0.970  0.020  1.090
 5N0  C19  H27  single    0.930  0.020  1.080
 5N0  N19  H28  single    0.860  0.020  1.020
 5N0  C20  H29  single    0.930  0.020  1.080
 5N0  N21  H30  single    0.860  0.020  1.020
 5N0  C23  H31  single    0.970  0.020  1.090
 5N0  C23  H32  single    0.970  0.020  1.090
 5N0  N23  H33  single    0.860  0.020  1.020
 5N0  C24  H34  single    0.970  0.020  1.090
 5N0  C24  H35  single    0.970  0.020  1.090
 5N0  C25  H36  single    0.970  0.020  1.090
 5N0  C27  H37  single    0.970  0.020  1.090
 5N0  C27  H38  single    0.970  0.020  1.090
 5N0  C27  H39  single    0.970  0.020  1.090
 5N0  C28  H40  single    0.930  0.020  1.080
 5N0  C33  H41  single    0.970  0.020  1.090
 5N0  C33  H42  single    0.970  0.020  1.090
 5N0  C33  H43  single    0.970  0.020  1.090
 5N0  C34  H44  single    0.930  0.020  1.080
 5N0  C35  H45  single    0.930  0.020  1.080
 5N0  C38  H46  single    0.930  0.020  1.080
 5N0  C40  H47  single    0.970  0.020  1.090
 5N0  C40  H48  single    0.970  0.020  1.090
 5N0  C40  H49  single    0.970  0.020  1.090
 5N0  C41  H50  single    0.930  0.020  1.080
 5N0  C45  H51  single    0.970  0.020  1.090
 5N0  C45  H52  single    0.970  0.020  1.090
 5N0  C45  H53  single    0.970  0.020  1.090
 5N0  C46  H54  single    0.930  0.020  1.080
 5N0  C47  H55  single    0.930  0.020  1.080
 5N0  C50  H56  single    0.970  0.020  1.090
 5N0  C50  H57  single    0.970  0.020  1.090
 5N0  C51  H58  single    0.970  0.020  1.090
 5N0  C51  H59  single    0.970  0.020  1.090
 5N0  C52  H60  single    0.970  0.020  1.090
 5N0  C52  H61  single    0.970  0.020  1.090
 5N0  C53  H62  single    0.970  0.020  1.090
 5N0  C53  H63  single    0.970  0.020  1.090
 5N0  C54  H64  single    0.970  0.020  1.090
 5N0  C54  H65  single    0.970  0.020  1.090
 5N0  C55  H66  single    0.970  0.020  1.090
 5N0  C55  H67  single    0.970  0.020  1.090
 5N0  C58  H68  single    0.930  0.020  1.080
 5N0  C60  H69  single    0.930  0.020  1.080
 5N0  C61  H70  single    0.930  0.020  1.080
 5N0  C62  H71  single    0.930  0.020  1.080
 5N0  C64  H72  single    0.970  0.020  1.090
 5N0  C64  H73  single    0.970  0.020  1.090
 5N0  C64  H74  single    0.970  0.020  1.090
 5N0  N25  H76  single    0.890  0.020  1.040
 5N0  O11  H77  single    0.850  0.020  0.980

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
 5N0  H3   C1   H2   108.75  3.000
 5N0  H3   C1   H1   109.26  3.000
 5N0  H2   C1   H1   108.81  3.000
 5N0  H3   C1   N1   110.97  3.000
 5N0  H2   C1   N1   108.00  3.000
 5N0  H1   C1   N1   110.98  3.000
 5N0  C4   N1   C2   106.64  3.000
 5N0  C4   N1   C1   129.25  3.000
 5N0  C2   N1   C1   124.10  3.000
 5N0  H4   C2   C3   131.49  3.000
 5N0  H4   C2   N1   122.20  3.000
 5N0  C3   C2   N1   106.29  3.000
 5N0  C4   N2   C3   105.96  3.000
 5N0  H5   C3   N2   122.45  3.000
 5N0  H5   C3   C2   127.86  3.000
 5N0  N2   C3   C2   109.69  3.000
 5N0  H6   N3   C9   116.51  3.000
 5N0  H6   N3   C5   117.61  3.000
 5N0  C9   N3   C5   125.87  3.000
 5N0  C5   C4   N2   123.50  3.000
 5N0  C5   C4   N1   125.05  3.000
 5N0  N2   C4   N1   111.41  3.000
 5N0  C9   N4   C6   105.91  3.000
 5N0  C4   C5   N3   112.51  3.000
 5N0  N3   C5   O1   124.03  3.000
 5N0  C4   C5   O1   123.45  3.000
 5N0  C8   N5   C7   123.91  3.000
 5N0  C7   N5   C6   128.84  3.000
 5N0  C8   N5   C6   107.24  3.000
 5N0  C10  C6   N5   125.54  3.000
 5N0  C10  C6   N4   123.09  3.000
 5N0  N5   C6   N4   111.33  3.000
 5N0  H7   N6   C14  116.79  3.000
 5N0  H7   N6   C10  116.35  3.000
 5N0  C14  N6   C10  126.85  3.000
 5N0  H10  C7   H9   108.97  3.000
 5N0  H10  C7   H8   109.33  3.000
 5N0  H9   C7   H8   108.80  3.000
 5N0  H10  C7   N5   110.68  3.000
 5N0  H9   C7   N5   108.08  3.000
 5N0  H8   C7   N5   110.93  3.000
 5N0  C13  N7   C12  122.68  3.000
 5N0  C12  N7   C11  127.78  3.000
 5N0  C13  N7   C11  109.54  3.000
 5N0  H11  C8   C9   132.80  3.000
 5N0  H11  C8   N5   121.85  3.000
 5N0  C9   C8   N5   105.35  3.000
 5N0  H12  N8   C21  114.80  3.000
 5N0  H12  N8   C16  118.07  3.000
 5N0  C21  N8   C16  126.94  3.000
 5N0  C8   C9   N4   110.16  3.000
 5N0  N4   C9   N3   118.78  3.000
 5N0  C8   C9   N3   131.06  3.000
 5N0  C19  N9   C18  123.03  3.000
 5N0  C18  N9   C17  127.42  3.000
 5N0  C19  N9   C17  109.55  3.000
 5N0  H13  N10  C23  115.80  3.000
 5N0  H13  N10  C22  117.69  3.000
 5N0  C23  N10  C22  126.51  3.000
 5N0  C16  C11  C15  128.18  3.000
 5N0  C16  C11  N7   124.09  3.000
 5N0  C15  C11  N7   107.69  3.000
 5N0  H15  N11  H14  106.11  3.000
 5N0  H15  N11  C25  108.64  3.000
 5N0  H14  N11  C25  110.67  3.000
 5N0  H19  C12  H18  108.53  3.000
 5N0  H19  C12  H17  108.92  3.000
 5N0  H18  C12  H17  108.94  3.000
 5N0  H19  C12  N7   110.89  3.000
 5N0  H18  C12  N7   108.15  3.000
 5N0  H17  C12  N7   111.34  3.000
 5N0  H20  C13  C14  130.94  3.000
 5N0  H20  C13  N7   120.80  3.000
 5N0  C14  C13  N7   108.24  3.000
 5N0  C15  C14  C13  107.09  3.000
 5N0  C13  C14  N6   130.00  3.000
 5N0  C15  C14  N6   122.91  3.000
 5N0  H21  N14  C29  115.74  3.000
 5N0  H21  N14  C26  119.40  3.000
 5N0  C29  N14  C26  123.66  3.000
 5N0  H22  C15  C14  125.25  3.000
 5N0  H22  C15  C11  127.29  3.000
 5N0  C14  C15  C11  107.44  3.000
 5N0  C30  N15  C29  105.79  3.000
 5N0  C30  N16  C28  107.11  3.000
 5N0  C28  N16  C27  123.47  3.000
 5N0  C30  N16  C27  129.42  3.000
 5N0  C22  C17  C20  127.81  3.000
 5N0  C22  C17  N9   124.38  3.000
 5N0  C20  C17  N9   107.80  3.000
 5N0  H23  N17  C36  117.55  3.000
 5N0  H23  N17  C31  117.38  3.000
 5N0  C36  N17  C31  124.96  3.000
 5N0  H26  C18  H25  108.84  3.000
 5N0  H26  C18  H24  108.72  3.000
 5N0  H25  C18  H24  108.54  3.000
 5N0  H26  C18  N9   111.38  3.000
 5N0  H25  C18  N9   111.02  3.000
 5N0  H24  C18  N9   108.27  3.000
 5N0  C34  N18  C33  122.13  3.000
 5N0  C33  N18  C32  128.42  3.000
 5N0  C34  N18  C32  109.44  3.000
 5N0  H27  C19  C21  131.16  3.000
 5N0  H27  C19  N9   120.77  3.000
 5N0  C21  C19  N9   108.06  3.000
 5N0  H28  N19  C42  115.86  3.000
 5N0  H28  N19  C37  118.99  3.000
 5N0  C42  N19  C37  125.13  3.000
 5N0  H29  C20  C21  125.59  3.000
 5N0  H29  C20  C17  126.89  3.000
 5N0  C21  C20  C17  107.49  3.000
 5N0  C41  N20  C40  122.37  3.000
 5N0  C41  N20  C39  109.49  3.000
 5N0  C40  N20  C39  128.14  3.000
 5N0  C20  C21  C19  107.10  3.000
 5N0  C19  C21  N8   130.68  3.000
 5N0  C20  C21  N8   122.21  3.000
 5N0  H30  N21  C48  115.74  3.000
 5N0  H30  N21  C43  118.57  3.000
 5N0  C48  N21  C43  125.50  3.000
 5N0  C46  N22  C45  122.78  3.000
 5N0  C46  N22  C44  109.48  3.000
 5N0  C45  N22  C44  127.67  3.000
 5N0  H32  C23  H31  106.88  3.000
 5N0  H32  C23  C24  109.34  3.000
 5N0  H31  C23  C24  110.86  3.000
 5N0  H32  C23  N10  109.86  3.000
 5N0  H31  C23  N10  109.48  3.000
 5N0  C24  C23  N10  110.35  3.000
 5N0  H33  N23  C50  116.47  3.000
 5N0  H33  N23  C49  117.93  3.000
 5N0  C50  N23  C49  125.55  3.000
 5N0  H35  C24  H34  105.18  3.000
 5N0  H35  C24  C25  110.12  3.000
 5N0  H34  C24  C25  107.11  3.000
 5N0  H35  C24  C23  109.61  3.000
 5N0  H34  C24  C23  109.08  3.000
 5N0  C25  C24  C23  115.23  3.000
 5N0  H36  C25  C26  107.06  3.000
 5N0  H36  C25  C24  107.04  3.000
 5N0  C26  C25  C24  111.87  3.000
 5N0  H36  C25  N11  113.26  3.000
 5N0  C26  C25  N11  108.89  3.000
 5N0  C24  C25  N11  108.76  3.000
 5N0  C25  C26  N14  115.29  3.000
 5N0  N14  C26  O5   122.08  3.000
 5N0  C25  C26  O5   122.63  3.000
 5N0  H39  C27  H38  109.19  3.000
 5N0  H39  C27  H37  109.01  3.000
 5N0  H38  C27  H37  108.78  3.000
 5N0  H39  C27  N16  110.96  3.000
 5N0  H38  C27  N16  110.95  3.000
 5N0  H37  C27  N16  107.90  3.000
 5N0  H40  C28  C29  132.88  3.000
 5N0  H40  C28  N16  121.67  3.000
 5N0  C29  C28  N16  105.45  3.000
 5N0  C28  C29  N15  110.20  3.000
 5N0  C28  C29  N14  129.79  3.000
 5N0  N15  C29  N14  120.01  3.000
 5N0  C31  C30  N16  123.98  3.000
 5N0  N16  C30  N15  111.45  3.000
 5N0  C31  C30  N15  124.56  3.000
 5N0  C30  C31  N17  113.89  3.000
 5N0  C30  C31  O6   122.23  3.000
 5N0  N17  C31  O6   123.88  3.000
 5N0  C37  C32  C35  129.64  3.000
 5N0  C37  C32  N18  122.50  3.000
 5N0  C35  C32  N18  107.77  3.000
 5N0  H43  C33  H42  109.01  3.000
 5N0  H43  C33  H41  108.52  3.000
 5N0  H42  C33  H41  108.74  3.000
 5N0  H43  C33  N18  111.17  3.000
 5N0  H42  C33  N18  111.47  3.000
 5N0  H41  C33  N18  107.85  3.000
 5N0  H44  C34  C36  131.02  3.000
 5N0  H44  C34  N18  120.59  3.000
 5N0  C36  C34  N18  108.38  3.000
 5N0  H45  C35  C36  125.77  3.000
 5N0  H45  C35  C32  126.83  3.000
 5N0  C36  C35  C32  107.35  3.000
 5N0  C35  C36  C34  107.05  3.000
 5N0  C34  C36  N17  128.67  3.000
 5N0  C35  C36  N17  124.28  3.000
 5N0  H46  C38  C42  125.96  3.000
 5N0  H46  C38  C39  126.63  3.000
 5N0  C42  C38  C39  107.36  3.000
 5N0  C43  C39  C38  129.45  3.000
 5N0  C38  C39  N20  107.82  3.000
 5N0  C43  C39  N20  122.70  3.000
 5N0  H49  C40  H48  109.04  3.000
 5N0  H49  C40  H47  108.40  3.000
 5N0  H48  C40  H47  108.63  3.000
 5N0  H49  C40  N20  111.22  3.000
 5N0  H48  C40  N20  111.43  3.000
 5N0  H47  C40  N20  108.03  3.000
 5N0  H50  C41  C42  131.01  3.000
 5N0  H50  C41  N20  120.63  3.000
 5N0  C42  C41  N20  108.36  3.000
 5N0  C41  C42  C38  106.97  3.000
 5N0  C41  C42  N19  129.15  3.000
 5N0  C38  C42  N19  123.88  3.000
 5N0  C49  C44  C47  128.47  3.000
 5N0  C47  C44  N22  107.95  3.000
 5N0  C49  C44  N22  123.59  3.000
 5N0  H53  C45  H52  109.02  3.000
 5N0  H53  C45  H51  108.43  3.000
 5N0  H52  C45  H51  108.65  3.000
 5N0  H53  C45  N22  111.07  3.000
 5N0  H52  C45  N22  111.44  3.000
 5N0  H51  C45  N22  108.15  3.000
 5N0  H54  C46  C48  131.11  3.000
 5N0  H54  C46  N22  120.64  3.000
 5N0  C48  C46  N22  108.25  3.000
 5N0  H55  C47  C48  126.23  3.000
 5N0  H55  C47  C44  126.47  3.000
 5N0  C48  C47  C44  107.27  3.000
 5N0  C47  C48  C46  107.05  3.000
 5N0  C47  C48  N21  123.42  3.000
 5N0  C46  C48  N21  129.53  3.000
 5N0  H57  C50  H56  106.78  3.000
 5N0  H57  C50  C51  109.28  3.000
 5N0  H56  C50  C51  111.69  3.000
 5N0  H57  C50  N23  108.66  3.000
 5N0  H56  C50  N23  108.36  3.000
 5N0  C51  C50  N23  111.90  3.000
 5N0  H59  C51  H58  105.35  3.000
 5N0  H59  C51  C52  108.98  3.000
 5N0  H58  C51  C52  110.62  3.000
 5N0  H59  C51  C50  107.99  3.000
 5N0  H58  C51  C50  108.42  3.000
 5N0  C52  C51  C50  115.01  3.000
 5N0  H61  C52  H60  105.82  3.000
 5N0  H61  C52  N24  107.85  3.000
 5N0  H60  C52  N24  106.80  3.000
 5N0  H61  C52  C51  109.67  3.000
 5N0  H60  C52  C51  109.04  3.000
 5N0  N24  C52  C51  117.07  3.000
 5N0  H63  C53  H62  106.35  3.000
 5N0  H63  C53  N24  107.79  3.000
 5N0  H62  C53  N24  111.66  3.000
 5N0  H63  C53  C54  108.03  3.000
 5N0  H62  C53  C54  108.68  3.000
 5N0  N24  C53  C54  113.99  3.000
 5N0  H65  C54  H64  106.12  3.000
 5N0  H65  C54  C55  107.83  3.000
 5N0  H64  C54  C55  109.43  3.000
 5N0  H65  C54  C53  107.39  3.000
 5N0  H64  C54  C53  111.42  3.000
 5N0  C55  C54  C53  114.24  3.000
 5N0  H67  C55  H66  106.91  3.000
 5N0  H67  C55  N25  109.93  3.000
 5N0  H66  C55  N25  109.70  3.000
 5N0  H67  C55  C54  109.54  3.000
 5N0  H66  C55  C54  109.18  3.000
 5N0  N25  C55  C54  111.47  3.000
 5N0  O10  C56  N25  122.91  3.000
 5N0  N25  C56  C57  117.77  3.000
 5N0  O10  C56  C57  119.29  3.000
 5N0  C62  C57  C58  119.44  3.000
 5N0  C62  C57  C56  121.55  3.000
 5N0  C58  C57  C56  118.83  3.000
 5N0  H68  C58  C59  119.73  3.000
 5N0  H68  C58  C57  119.77  3.000
 5N0  C59  C58  C57  120.49  3.000
 5N0  C63  C59  C60  122.30  3.000
 5N0  C60  C59  C58  119.71  3.000
 5N0  C63  C59  C58  117.98  3.000
 5N0  H69  C60  C61  119.31  3.000
 5N0  H69  C60  C59  120.87  3.000
 5N0  C61  C60  C59  119.82  3.000
 5N0  H70  C61  C62  119.87  3.000
 5N0  H70  C61  C60  119.86  3.000
 5N0  C62  C61  C60  120.27  3.000
 5N0  H71  C62  C61  119.57  3.000
 5N0  H71  C62  C57  120.19  3.000
 5N0  C61  C62  C57  120.24  3.000
 5N0  O12  C63  O11  123.38  3.000
 5N0  O11  C63  C59  112.95  3.000
 5N0  O12  C63  C59  123.67  3.000
 5N0  H74  C64  H73  107.23  3.000
 5N0  H74  C64  H72  108.14  3.000
 5N0  H73  C64  H72  107.28  3.000
 5N0  H74  C64  N24  113.50  3.000
 5N0  H73  C64  N24  110.65  3.000
 5N0  H72  C64  N24  109.81  3.000
 5N0  C64  N24  C53  112.41  3.000
 5N0  C53  N24  C52  112.82  3.000
 5N0  C64  N24  C52  113.54  3.000
 5N0  H76  N25  C56  116.74  3.000
 5N0  H76  N25  C55  112.53  3.000
 5N0  C56  N25  C55  128.22  3.000
 5N0  H77  O11  C63  109.99  3.000
 5N0  N6   C10  C6   112.14  3.000
 5N0  N6   C10  O2   124.59  3.000
 5N0  C6   C10  O2   123.26  3.000
 5N0  C11  C16  N8   113.47  3.000
 5N0  N8   C16  O3   122.64  3.000
 5N0  C11  C16  O3   123.87  3.000
 5N0  C17  C22  N10  113.10  3.000
 5N0  C17  C22  O4   123.14  3.000
 5N0  N10  C22  O4   123.76  3.000
 5N0  C32  C37  N19  115.27  3.000
 5N0  C32  C37  O7   122.49  3.000
 5N0  N19  C37  O7   122.24  3.000
 5N0  C39  C43  N21  114.71  3.000
 5N0  C39  C43  O8   122.83  3.000
 5N0  N21  C43  O8   122.45  3.000
 5N0  C44  C49  N23  113.57  3.000
 5N0  C44  C49  O9   122.56  3.000
 5N0  N23  C49  O9   123.87  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
 5N0  CONST_01   N2   C3   C2   N1      0.00   0.0  0
 5N0  CONST_02   C3   N2   C4   N1      0.00   0.0  0
 5N0  CONST_03   N2   C4   N1   C2      0.00   0.0  0
 5N0  CONST_04   C4   N2   C3   C2      0.00   0.0  0
 5N0  CONST_05   C4   N1   C2   C3      0.00   0.0  0
 5N0  CONST_06   N5   C8   C9   N4      0.00   0.0  0
 5N0  CONST_07   C8   N5   C6   N4      0.00   0.0  0
 5N0  CONST_08   C9   N4   C6   N5      0.00   0.0  0
 5N0  CONST_09   C9   C8   N5   C6      0.00   0.0  0
 5N0  CONST_10   C8   C9   N4   C6      0.00   0.0  0
 5N0  CONST_11   C15  C14  C13  N7      0.00   0.0  0
 5N0  CONST_12   C14  C15  C11  N7      0.00   0.0  0
 5N0  CONST_13   C21  C20  C17  N9      0.00   0.0  0
 5N0  CONST_14   C20  C21  C19  N9      0.00   0.0  0
 5N0  CONST_15   C13  C14  C15  C11     0.00   0.0  0
 5N0  CONST_16   C14  C13  N7   C11     0.00   0.0  0
 5N0  CONST_17   C15  C11  N7   C13     0.00   0.0  0
 5N0  CONST_18   N16  C28  C29  N15     0.00   0.0  0
 5N0  CONST_19   C28  N16  C30  N15     0.00   0.0  0
 5N0  CONST_20   C29  N15  C30  N16     0.00   0.0  0
 5N0  CONST_21   C19  C21  C20  C17     0.00   0.0  0
 5N0  CONST_22   C21  C19  N9   C17     0.00   0.0  0
 5N0  CONST_23   C36  C35  C32  N18     0.00   0.0  0
 5N0  CONST_24   C35  C36  C34  N18     0.00   0.0  0
 5N0  CONST_25   C20  C17  N9   C19     0.00   0.0  0
 5N0  CONST_26   C42  C38  C39  N20     0.00   0.0  0
 5N0  CONST_27   C38  C42  C41  N20     0.00   0.0  0
 5N0  CONST_28   C48  C47  C44  N22     0.00   0.0  0
 5N0  CONST_29   C47  C48  C46  N22     0.00   0.0  0
 5N0  CONST_30   C30  N15  C29  C28     0.00   0.0  0
 5N0  CONST_31   C30  N16  C28  C29     0.00   0.0  0
 5N0  CONST_32   C34  C36  C35  C32     0.00   0.0  0
 5N0  CONST_33   C36  C34  N18  C32     0.00   0.0  0
 5N0  CONST_34   C35  C32  N18  C34     0.00   0.0  0
 5N0  CONST_35   C41  N20  C39  C38     0.00   0.0  0
 5N0  CONST_36   C41  C42  C38  C39     0.00   0.0  0
 5N0  CONST_37   C42  C41  N20  C39     0.00   0.0  0
 5N0  CONST_38   C48  C46  N22  C44     0.00   0.0  0
 5N0  CONST_39   C46  C48  C47  C44     0.00   0.0  0
 5N0  CONST_40   C47  C44  N22  C46     0.00   0.0  0
 5N0  CONST_41   C60  C59  C58  C57     0.00   0.0  0
 5N0  CONST_42   C60  C61  C62  C57     0.00   0.0  0
 5N0  CONST_43   C61  C60  C59  C58     0.00   0.0  0
 5N0  CONST_44   C61  C62  C57  C58     0.00   0.0  0
 5N0  CONST_45   C62  C57  C58  C59     0.00   0.0  0
 5N0  CONST_46   C62  C61  C60  C59     0.00   0.0  0
 5N0  CONST_47   C3   C2   N1   C1    180.00   0.0  0
 5N0  CONST_48   N2   C4   N1   C1    180.00   0.0  0
 5N0  CONST_49   C5   C4   N1   C2    180.00   0.0  0
 5N0  CONST_50   C5   C4   N2   C3    180.00   0.0  0
 5N0  CONST_51   N5   C8   C9   N3    180.00   0.0  0
 5N0  CONST_52   C6   N4   C9   N3    180.00   0.0  0
 5N0  CONST_53   C7   N5   C6   N4    180.00   0.0  0
 5N0  CONST_54   C11  C15  C14  N6    180.00   0.0  0
 5N0  CONST_55   N7   C13  C14  N6    180.00   0.0  0
 5N0  CONST_56   C9   C8   N5   C7    180.00   0.0  0
 5N0  CONST_57   C10  C6   N5   C8    180.00   0.0  0
 5N0  CONST_58   C17  C20  C21  N8    180.00   0.0  0
 5N0  CONST_59   N9   C19  C21  N8    180.00   0.0  0
 5N0  CONST_60   C10  C6   N4   C9    180.00   0.0  0
 5N0  CONST_61   C14  C13  N7   C12   180.00   0.0  0
 5N0  CONST_62   C15  C11  N7   C12   180.00   0.0  0
 5N0  CONST_63   C16  C11  N7   C13   180.00   0.0  0
 5N0  CONST_64   C16  C11  C15  C14   180.00   0.0  0
 5N0  CONST_65   C30  N15  C29  N14   180.00   0.0  0
 5N0  CONST_66   N16  C28  C29  N14   180.00   0.0  0
 5N0  CONST_67   C27  N16  C30  N15   180.00   0.0  0
 5N0  CONST_68   C32  C35  C36  N17   180.00   0.0  0
 5N0  CONST_69   N18  C34  C36  N17   180.00   0.0  0
 5N0  CONST_70   C20  C17  N9   C18   180.00   0.0  0
 5N0  CONST_71   C21  C19  N9   C18   180.00   0.0  0
 5N0  CONST_72   C22  C17  N9   C19   180.00   0.0  0
 5N0  CONST_73   C39  C38  C42  N19   180.00   0.0  0
 5N0  CONST_74   N20  C41  C42  N19   180.00   0.0  0
 5N0  CONST_75   C22  C17  C20  C21   180.00   0.0  0
 5N0  CONST_76   N22  C46  C48  N21   180.00   0.0  0
 5N0  CONST_77   C44  C47  C48  N21   180.00   0.0  0
 5N0  CONST_78   C29  C28  N16  C27   180.00   0.0  0
 5N0  CONST_79   C31  C30  N16  C28   180.00   0.0  0
 5N0  CONST_80   C31  C30  N15  C29   180.00   0.0  0
 5N0  CONST_81   C35  C32  N18  C33   180.00   0.0  0
 5N0  CONST_82   C36  C34  N18  C33   180.00   0.0  0
 5N0  CONST_83   C37  C32  N18  C34   180.00   0.0  0
 5N0  CONST_84   C37  C32  C35  C36   180.00   0.0  0
 5N0  CONST_85   C40  N20  C39  C38   180.00   0.0  0
 5N0  CONST_86   C42  C41  N20  C40   180.00   0.0  0
 5N0  CONST_87   C43  C39  N20  C41   180.00   0.0  0
 5N0  CONST_88   C43  C39  C38  C42   180.00   0.0  0
 5N0  CONST_89   C47  C44  N22  C45   180.00   0.0  0
 5N0  CONST_90   C48  C46  N22  C45   180.00   0.0  0
 5N0  CONST_91   C49  C44  N22  C46   180.00   0.0  0
 5N0  CONST_92   C49  C44  C47  C48   180.00   0.0  0
 5N0  CONST_93   C59  C58  C57  C56   180.00   0.0  0
 5N0  CONST_94   C61  C62  C57  C56   180.00   0.0  0
 5N0  CONST_95   C63  C59  C58  C57   180.00   0.0  0
 5N0  CONST_96   C63  C59  C60  C61   180.00   0.0  0
 5N0  CONST_97   H5   C3   C2   N1    180.00   0.0  0
 5N0  CONST_98   H4   C2   C3   N2    180.00   0.0  0
 5N0  CONST_99   H4   C2   N1   C4    180.00   0.0  0
 5N0  CONST_100  H5   C3   N2   C4    180.00   0.0  0
 5N0  CONST_101  H11  C8   C9   N4    180.00   0.0  0
 5N0  CONST_102  H11  C8   N5   C6    180.00   0.0  0
 5N0  CONST_103  H22  C15  C11  N7    180.00   0.0  0
 5N0  CONST_104  H29  C20  C17  N9    180.00   0.0  0
 5N0  CONST_105  H20  C13  N7   C11   180.00   0.0  0
 5N0  CONST_106  H22  C15  C14  C13   180.00   0.0  0
 5N0  CONST_107  H20  C13  C14  C15   180.00   0.0  0
 5N0  CONST_108  H40  C28  C29  N15   180.00   0.0  0
 5N0  CONST_109  H27  C19  N9   C17   180.00   0.0  0
 5N0  CONST_110  H45  C35  C32  N18   180.00   0.0  0
 5N0  CONST_111  H29  C20  C21  C19   180.00   0.0  0
 5N0  CONST_112  H27  C19  C21  C20   180.00   0.0  0
 5N0  CONST_113  H46  C38  C39  N20   180.00   0.0  0
 5N0  CONST_114  H55  C47  C44  N22   180.00   0.0  0
 5N0  CONST_115  H40  C28  N16  C30   180.00   0.0  0
 5N0  CONST_116  H44  C34  N18  C32   180.00   0.0  0
 5N0  CONST_117  H45  C35  C36  C34   180.00   0.0  0
 5N0  CONST_118  H44  C34  C36  C35   180.00   0.0  0
 5N0  CONST_119  H50  C41  C42  C38   180.00   0.0  0
 5N0  CONST_120  H50  C41  N20  C39   180.00   0.0  0
 5N0  CONST_121  H46  C38  C42  C41   180.00   0.0  0
 5N0  CONST_122  H54  C46  N22  C44   180.00   0.0  0
 5N0  CONST_123  H55  C47  C48  C46   180.00   0.0  0
 5N0  CONST_124  H54  C46  C48  C47   180.00   0.0  0
 5N0  CONST_125  H70  C61  C62  C57   180.00   0.0  0
 5N0  CONST_126  H69  C60  C59  C58   180.00   0.0  0
 5N0  CONST_127  H71  C62  C57  C58   180.00   0.0  0
 5N0  CONST_128  H70  C61  C60  C59   180.00   0.0  0
 5N0  CONST_129  H68  C58  C59  C60   180.00   0.0  0
 5N0  CONST_130  H71  C62  C61  C60   180.00   0.0  0
 5N0  CONST_131  H68  C58  C57  C62   180.00   0.0  0
 5N0  CONST_132  H69  C60  C61  C62   180.00   0.0  0
 5N0  CONST_133  C9   N3   C5   C4    180.00   0.0  0
 5N0  CONST_134  C14  N6   C10  C6    180.00   0.0  0
 5N0  CONST_135  C21  N8   C16  C11   180.00   0.0  0
 5N0  CONST_136  C36  N17  C31  C30   180.00   0.0  0
 5N0  CONST_137  C42  N19  C37  C32   180.00   0.0  0
 5N0  CONST_138  C48  N21  C43  C39   180.00   0.0  0
 5N0  CONST_139  C5   N3   C9   N4    180.00   0.0  0
 5N0  CONST_140  C8   C9   N3   C5      0.00   0.0  0
 5N0  CONST_141  C15  C14  N6   C10   180.00   0.0  0
 5N0  CONST_142  C13  C14  N6   C10     0.00   0.0  0
 5N0  CONST_145  C19  C21  N8   C16     0.00   0.0  0
 5N0  CONST_147  C35  C36  N17  C31   180.00   0.0  0
 5N0  CONST_148  C34  C36  N17  C31     0.00   0.0  0
 5N0  CONST_149  C38  C42  N19  C37   180.00   0.0  0
 5N0  CONST_150  C41  C42  N19  C37     0.00   0.0  0
 5N0  CONST_151  C46  C48  N21  C43     0.00   0.0  0
 5N0  CONST_152  C47  C48  N21  C43   180.00   0.0  0
 5N0  CONST_153  H6   N3   C9   N4      0.00   0.0  0
 5N0  CONST_154  H6   N3   C9   C8    180.00   0.0  0
 5N0  CONST_155  H7   N6   C14  C13   180.00   0.0  0
 5N0  CONST_156  H7   N6   C14  C15     0.00   0.0  0
 5N0  CONST_157  H21  N14  C29  N15     0.00   0.0  0
 5N0  CONST_158  H12  N8   C21  C19   180.00   0.0  0
 5N0  CONST_159  H12  N8   C21  C20     0.00   0.0  0
 5N0  CONST_160  H21  N14  C29  C28   180.00   0.0  0
 5N0  CONST_161  H23  N17  C36  C34   180.00   0.0  0
 5N0  CONST_162  H23  N17  C36  C35     0.00   0.0  0
 5N0  CONST_163  H28  N19  C42  C38     0.00   0.0  0
 5N0  CONST_164  H28  N19  C42  C41   180.00   0.0  0
 5N0  CONST_165  H30  N21  C48  C46   180.00   0.0  0
 5N0  CONST_166  H30  N21  C48  C47     0.00   0.0  0
 5N0  CONST_167  C9   N3   C5   O1      0.00   0.0  0
 5N0  CONST_168  C14  N6   C10  O2      0.00   0.0  0
 5N0  CONST_169  C21  N8   C16  O3      0.00   0.0  0
 5N0  CONST_170  C29  N14  C26  O5      0.00   0.0  0
 5N0  CONST_171  C36  N17  C31  O6      0.00   0.0  0
 5N0  CONST_172  C42  N19  C37  O7      0.00   0.0  0
 5N0  CONST_173  C48  N21  C43  O8      0.00   0.0  0
 5N0  CONST_174  C23  N10  C22  C17   180.00   0.0  0
 5N0  CONST_175  C29  N14  C26  C25   180.00   0.0  0
 5N0  CONST_176  C50  N23  C49  C44   180.00   0.0  0
 5N0  CONST_178  H6   N3   C5   C4      0.00   0.0  0
 5N0  CONST_179  H7   N6   C10  C6      0.00   0.0  0
 5N0  CONST_180  H12  N8   C16  C11     0.00   0.0  0
 5N0  CONST_181  H13  N10  C22  C17     0.00   0.0  0
 5N0  CONST_182  H23  N17  C31  C30     0.00   0.0  0
 5N0  CONST_183  H28  N19  C37  C32     0.00   0.0  0
 5N0  CONST_184  H30  N21  C43  C39     0.00   0.0  0
 5N0  CONST_185  H33  N23  C49  C44     0.00   0.0  0
 5N0  CONST_186  H76  N25  C56  C57   180.00   0.0  0
 5N0  CONST_187  H77  O11  C63  C59   180.00   0.0  0
 5N0  CONST_188  C23  N10  C22  O4      0.00   0.0  0
 5N0  CONST_189  C50  N23  C49  O9      0.00   0.0  0
 5N0  CONST_191  H6   N3   C5   O1    180.00   0.0  0
 5N0  CONST_192  H7   N6   C10  O2    180.00   0.0  0
 5N0  CONST_193  H12  N8   C16  O3    180.00   0.0  0
 5N0  CONST_194  H13  N10  C22  O4    180.00   0.0  0
 5N0  CONST_195  H21  N14  C26  O5    180.00   0.0  0
 5N0  CONST_196  H23  N17  C31  O6    180.00   0.0  0
 5N0  CONST_197  H28  N19  C37  O7    180.00   0.0  0
 5N0  CONST_198  H30  N21  C43  O8    180.00   0.0  0
 5N0  CONST_199  H33  N23  C49  O9    180.00   0.0  0
 5N0  CONST_200  H21  N14  C26  C25     0.00   0.0  0
 5N0  CONST_201  H76  N25  C56  O10     0.00   0.0  0
 5N0  CONST_202  H77  O11  C63  O12     0.00   0.0  0
 5N0  Var_01     O1   C5   C4   N1      7.27  30.0  2
 5N0  Var_02     N3   C5   C4   N1   -171.65  30.0  2
 5N0  Var_03     N2   C4   C5   O1   -175.30  30.0  2
 5N0  Var_04     N3   C5   C4   N2      5.78  30.0  2
 5N0  Var_05     N5   C6   C10  O2     12.73  30.0  2
 5N0  Var_06     N4   C6   C10  O2   -169.47  30.0  2
 5N0  Var_07     C15  C11  C16  O3    161.86  30.0  2
 5N0  Var_08     N7   C11  C16  O3    -15.40  30.0  2
 5N0  Var_09     N6   C10  C6   N4     11.49  30.0  2
 5N0  Var_10     C20  C17  C22  O4    155.75  30.0  2
 5N0  Var_11     N9   C17  C22  O4    -22.92  30.0  2
 5N0  Var_12     N6   C10  C6   N5   -166.31  30.0  2
 5N0  Var_13     N15  C30  C31  O6    173.20  30.0  2
 5N0  Var_14     N16  C30  C31  O6     -7.59  30.0  2
 5N0  Var_15     N8   C16  C11  N7    166.12  30.0  2
 5N0  Var_16     C35  C32  C37  O7   -161.48  30.0  2
 5N0  Var_17     N18  C32  C37  O7     14.67  30.0  2
 5N0  Var_18     C15  C11  C16  N8    -16.62  30.0  2
 5N0  Var_19     C38  C39  C43  O8   -157.49  30.0  2
 5N0  Var_20     N20  C39  C43  O8     20.19  30.0  2
 5N0  Var_21     N10  C22  C17  N9    157.77  30.0  2
 5N0  Var_22     N22  C44  C49  O9     29.19  30.0  2
 5N0  Var_23     C47  C44  C49  O9   -150.66  30.0  2
 5N0  Var_24     C20  C17  C22  N10   -23.56  30.0  2
 5N0  Var_25     N17  C31  C30  N15    -6.49  30.0  2
 5N0  Var_26     N17  C31  C30  N16   172.72  30.0  2
 5N0  Var_27     N19  C37  C32  N18  -165.26  30.0  2
 5N0  Var_28     C35  C32  C37  N19    18.59  30.0  2
 5N0  Var_29     N21  C43  C39  N20  -159.83  30.0  2
 5N0  Var_30     C38  C39  C43  N21    22.48  30.0  2
 5N0  Var_31     N23  C49  C44  N22  -151.02  30.0  2
 5N0  Var_32     C47  C44  C49  N23    29.13  30.0  2
 5N0  Var_33     O12  C63  C59  C58    -3.11  30.0  3
 5N0  Var_34     O11  C63  C59  C58   176.83  30.0  3
 5N0  Var_35     O10  C56  C57  C58   -47.01  30.0  2
 5N0  Var_36     N25  C56  C57  C58   134.78  30.0  2
 5N0  Var_37     O12  C63  C59  C60   177.31  30.0  3
 5N0  Var_38     O11  C63  C59  C60    -2.76  30.0  3
 5N0  Var_39     O10  C56  C57  C62   128.11  30.0  2
 5N0  Var_40     N25  C56  C57  C62   -50.09  30.0  2
 5N0  Var_41     H1   C1   N1   C2   -122.61  30.0  2
 5N0  Var_42     H2   C1   N1   C2     -3.42  30.0  2
 5N0  Var_43     H3   C1   N1   C2    115.69  30.0  2
 5N0  Var_44     H1   C1   N1   C4     56.31  30.0  2
 5N0  Var_45     H2   C1   N1   C4    175.50  30.0  2
 5N0  Var_46     H3   C1   N1   C4    -65.39  30.0  2
 5N0  Var_47     H8   C7   N5   C6     56.30  30.0  2
 5N0  Var_48     H9   C7   N5   C6    175.49  30.0  2
 5N0  Var_49     H10  C7   N5   C6    -65.25  30.0  2
 5N0  Var_50     H8   C7   N5   C8   -125.25  30.0  2
 5N0  Var_51     H9   C7   N5   C8     -6.06  30.0  2
 5N0  Var_52     H10  C7   N5   C8    113.20  30.0  2
 5N0  Var_53     H17  C12  N7   C11    71.78  30.0  2
 5N0  Var_54     H18  C12  N7   C11  -168.55  30.0  2
 5N0  Var_55     H19  C12  N7   C11   -49.66  30.0  2
 5N0  Var_56     H17  C12  N7   C13  -108.81  30.0  2
 5N0  Var_57     H18  C12  N7   C13    10.85  30.0  2
 5N0  Var_58     H19  C12  N7   C13   129.74  30.0  2
 5N0  Var_59     H24  C18  N9   C17  -168.81  30.0  2
 5N0  Var_60     H25  C18  N9   C17   -49.76  30.0  2
 5N0  Var_61     H26  C18  N9   C17    71.70  30.0  2
 5N0  Var_62     H24  C18  N9   C19    11.70  30.0  2
 5N0  Var_63     H25  C18  N9   C19   130.75  30.0  2
 5N0  Var_64     H26  C18  N9   C19  -107.78  30.0  2
 5N0  Var_65     H37  C27  N16  C28     4.32  30.0  2
 5N0  Var_66     H38  C27  N16  C28   123.39  30.0  2
 5N0  Var_67     H39  C27  N16  C28  -115.04  30.0  2
 5N0  Var_68     H37  C27  N16  C30  -175.39  30.0  2
 5N0  Var_69     H38  C27  N16  C30   -56.32  30.0  2
 5N0  Var_70     H39  C27  N16  C30    65.25  30.0  2
 5N0  Var_71     H41  C33  N18  C32   170.75  30.0  2
 5N0  Var_72     H42  C33  N18  C32   -69.95  30.0  2
 5N0  Var_73     H43  C33  N18  C32    51.89  30.0  2
 5N0  Var_74     H41  C33  N18  C34    -8.03  30.0  2
 5N0  Var_75     H42  C33  N18  C34   111.27  30.0  2
 5N0  Var_76     H43  C33  N18  C34  -126.88  30.0  2
 5N0  Var_77     H47  C40  N20  C39   170.00  30.0  2
 5N0  Var_78     H48  C40  N20  C39   -70.75  30.0  2
 5N0  Var_79     H49  C40  N20  C39    51.14  30.0  2
 5N0  Var_80     H47  C40  N20  C41    -9.23  30.0  2
 5N0  Var_81     H48  C40  N20  C41   110.03  30.0  2
 5N0  Var_82     H49  C40  N20  C41  -128.08  30.0  2
 5N0  Var_83     H51  C45  N22  C44   168.89  30.0  2
 5N0  Var_84     H52  C45  N22  C44   -71.75  30.0  2
 5N0  Var_85     H53  C45  N22  C44    50.02  30.0  2
 5N0  Var_86     H51  C45  N22  C46    -7.84  30.0  2
 5N0  Var_87     H52  C45  N22  C46   111.52  30.0  2
 5N0  Var_88     H53  C45  N22  C46  -126.71  30.0  2
 5N0  Var_89     C25  C24  C23  N10   -85.52  30.0  2
 5N0  Var_90     C24  C23  N10  C22   141.32  30.0  2
 5N0  Var_91     C52  C51  C50  N23   -66.67  30.0  1
 5N0  Var_92     C51  C50  N23  C49   117.46  30.0  2
 5N0  Var_93     N24  C52  C51  C50   -93.40  30.0  1
 5N0  Var_94     C64  N24  C52  C51    61.41  30.0  2
 5N0  Var_95     C53  N24  C52  C51   -67.97  30.0  2
 5N0  Var_96     C54  C53  N24  C52  -158.02  30.0  3
 5N0  Var_97     N25  C55  C54  C53   -66.38  30.0  1
 5N0  Var_98     C56  N25  C55  C54  -119.34  30.0  2
 5N0  Var_99     C64  N24  C53  C54    72.03  30.0  2
 5N0  Var_100    N24  C53  C54  C55    62.11  30.0  3
 5N0  Var_101    H34  C24  C23  N10   154.01  30.0  2
 5N0  Var_102    H35  C24  C23  N10    39.34  30.0  2
 5N0  Var_103    H31  C23  N10  C22    19.03  30.0  2
 5N0  Var_104    H32  C23  N10  C22   -98.06  30.0  2
 5N0  Var_105    H58  C51  C50  N23   168.93  30.0  1
 5N0  Var_106    H59  C51  C50  N23    55.25  30.0  1
 5N0  Var_107    H13  N10  C23  C24   -39.91  30.0  3
 5N0  Var_108    H31  C23  C24  C25    35.95  30.0  3
 5N0  Var_109    H32  C23  C24  C25   153.54  30.0  3
 5N0  Var_110    H56  C50  N23  C49    -6.11  30.0  2
 5N0  Var_111    H57  C50  N23  C49  -121.78  30.0  2
 5N0  Var_112    H60  C52  C51  C50   145.29  30.0  1
 5N0  Var_113    H61  C52  C51  C50    29.85  30.0  1
 5N0  Var_114    H33  N23  C50  C51   -65.27  30.0  3
 5N0  Var_115    H72  C64  N24  C52    48.44  30.0  3
 5N0  Var_116    H73  C64  N24  C52   166.68  30.0  3
 5N0  Var_117    H74  C64  N24  C52   -72.72  30.0  3
 5N0  Var_118    H62  C53  N24  C52    78.34  30.0  3
 5N0  Var_119    H63  C53  N24  C52   -38.11  30.0  3
 5N0  Var_120    H56  C50  C51  C52    55.02  30.0  3
 5N0  Var_121    H57  C50  C51  C52   172.93  30.0  3
 5N0  Var_122    H66  C55  C54  C53   172.26  30.0  1
 5N0  Var_123    H67  C55  C54  C53    55.51  30.0  1
 5N0  Var_124    H72  C64  N24  C53   178.02  30.0  3
 5N0  Var_125    H73  C64  N24  C53   -63.73  30.0  3
 5N0  Var_126    H74  C64  N24  C53    56.87  30.0  3
 5N0  Var_127    H60  C52  N24  C53    54.50  30.0  3
 5N0  Var_128    H61  C52  N24  C53   167.85  30.0  3
 5N0  Var_129    H76  N25  C55  C54    41.89  30.0  2
 5N0  Var_130    H62  C53  C54  C55  -172.65  30.0  3
 5N0  Var_131    H63  C53  C54  C55   -57.66  30.0  3
 5N0  Var_132    H66  C55  N25  C56     1.71  30.0  3
 5N0  Var_133    H67  C55  N25  C56   119.00  30.0  3
 5N0  Var_134    H62  C53  N24  C64   -51.61  30.0  3
 5N0  Var_135    H63  C53  N24  C64  -168.06  30.0  3
 5N0  Var_136    H60  C52  N24  C64  -176.12  30.0  3
 5N0  Var_137    H61  C52  N24  C64   -62.77  30.0  3
 5N0  Var_138    H64  C54  C53  N24   -62.53  30.0  2
 5N0  Var_139    H65  C54  C53  N24  -178.35  30.0  2
 5N0  Var_140    H58  C51  C52  N24    29.84  30.0  3
 5N0  Var_141    H59  C51  C52  N24   145.22  30.0  3
 5N0  Var_142    H64  C54  C55  N25    59.32  30.0  3
 5N0  Var_143    H65  C54  C55  N25   174.33  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
 5N0  chir_01  C25  C24  N11  C26  negativ

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
 5N0  plan-1   C1   0.020
 5N0  plan-1   N1   0.020
 5N0  plan-1   C2   0.020
 5N0  plan-1   N2   0.020
 5N0  plan-1   C3   0.020
 5N0  plan-1   C4   0.020
 5N0  plan-1   C5   0.020
 5N0  plan-1   H4   0.020
 5N0  plan-1   H5   0.020
 5N0  plan-2   O1   0.020
 5N0  plan-2   N3   0.020
 5N0  plan-2   C4   0.020
 5N0  plan-2   C5   0.020
 5N0  plan-2   C9   0.020
 5N0  plan-2   H6   0.020
 5N0  plan-3   O5   0.020
 5N0  plan-3   N14  0.020
 5N0  plan-3   C25  0.020
 5N0  plan-3   C26  0.020
 5N0  plan-3   C29  0.020
 5N0  plan-3   H21  0.020
 5N0  plan-4   O6   0.020
 5N0  plan-4   N17  0.020
 5N0  plan-4   C30  0.020
 5N0  plan-4   C31  0.020
 5N0  plan-4   C36  0.020
 5N0  plan-4   H23  0.020
 5N0  plan-5   C55  0.020
 5N0  plan-5   C56  0.020
 5N0  plan-5   C57  0.020
 5N0  plan-5   N25  0.020
 5N0  plan-5   O10  0.020
 5N0  plan-5   H76  0.020
 5N0  plan-6   O2   0.020
 5N0  plan-6   C6   0.020
 5N0  plan-6   N6   0.020
 5N0  plan-6   C14  0.020
 5N0  plan-6   H7   0.020
 5N0  plan-6   C10  0.020
 5N0  plan-7   O3   0.020
 5N0  plan-7   N8   0.020
 5N0  plan-7   C11  0.020
 5N0  plan-7   C21  0.020
 5N0  plan-7   H12  0.020
 5N0  plan-7   C16  0.020
 5N0  plan-8   O4   0.020
 5N0  plan-8   N10  0.020
 5N0  plan-8   C17  0.020
 5N0  plan-8   C23  0.020
 5N0  plan-8   H13  0.020
 5N0  plan-8   C22  0.020
 5N0  plan-9   O7   0.020
 5N0  plan-9   N19  0.020
 5N0  plan-9   C32  0.020
 5N0  plan-9   C42  0.020
 5N0  plan-9   H28  0.020
 5N0  plan-9   C37  0.020
 5N0  plan-10  O8   0.020
 5N0  plan-10  N21  0.020
 5N0  plan-10  C39  0.020
 5N0  plan-10  C48  0.020
 5N0  plan-10  H30  0.020
 5N0  plan-10  C43  0.020
 5N0  plan-11  O9   0.020
 5N0  plan-11  N23  0.020
 5N0  plan-11  C44  0.020
 5N0  plan-11  C50  0.020
 5N0  plan-11  H33  0.020
 5N0  plan-11  C49  0.020
 5N0  plan-12  N3   0.020
 5N0  plan-12  N4   0.020
 5N0  plan-12  N5   0.020
 5N0  plan-12  C6   0.020
 5N0  plan-12  C7   0.020
 5N0  plan-12  C8   0.020
 5N0  plan-12  C9   0.020
 5N0  plan-12  H11  0.020
 5N0  plan-12  C10  0.020
 5N0  plan-13  N6   0.020
 5N0  plan-13  N7   0.020
 5N0  plan-13  C11  0.020
 5N0  plan-13  C12  0.020
 5N0  plan-13  C13  0.020
 5N0  plan-13  C14  0.020
 5N0  plan-13  C15  0.020
 5N0  plan-13  H20  0.020
 5N0  plan-13  H22  0.020
 5N0  plan-13  C16  0.020
 5N0  plan-14  C59  0.020
 5N0  plan-14  C63  0.020
 5N0  plan-14  O11  0.020
 5N0  plan-14  O12  0.020
 5N0  plan-14  H77  0.020
 5N0  plan-15  N8   0.020
 5N0  plan-15  N9   0.020
 5N0  plan-15  C17  0.020
 5N0  plan-15  C18  0.020
 5N0  plan-15  C19  0.020
 5N0  plan-15  C20  0.020
 5N0  plan-15  C21  0.020
 5N0  plan-15  H27  0.020
 5N0  plan-15  H29  0.020
 5N0  plan-15  C22  0.020
 5N0  plan-16  N21  0.020
 5N0  plan-16  N22  0.020
 5N0  plan-16  C44  0.020
 5N0  plan-16  C45  0.020
 5N0  plan-16  C46  0.020
 5N0  plan-16  C47  0.020
 5N0  plan-16  C48  0.020
 5N0  plan-16  H54  0.020
 5N0  plan-16  H55  0.020
 5N0  plan-16  C49  0.020
 5N0  plan-17  N14  0.020
 5N0  plan-17  N15  0.020
 5N0  plan-17  N16  0.020
 5N0  plan-17  C27  0.020
 5N0  plan-17  C28  0.020
 5N0  plan-17  C29  0.020
 5N0  plan-17  C30  0.020
 5N0  plan-17  C31  0.020
 5N0  plan-17  H40  0.020
 5N0  plan-18  N17  0.020
 5N0  plan-18  N18  0.020
 5N0  plan-18  C32  0.020
 5N0  plan-18  C33  0.020
 5N0  plan-18  C34  0.020
 5N0  plan-18  C35  0.020
 5N0  plan-18  C36  0.020
 5N0  plan-18  H44  0.020
 5N0  plan-18  H45  0.020
 5N0  plan-18  C37  0.020
 5N0  plan-19  N19  0.020
 5N0  plan-19  N20  0.020
 5N0  plan-19  C38  0.020
 5N0  plan-19  C39  0.020
 5N0  plan-19  C40  0.020
 5N0  plan-19  C41  0.020
 5N0  plan-19  C42  0.020
 5N0  plan-19  H46  0.020
 5N0  plan-19  H50  0.020
 5N0  plan-19  C43  0.020
 5N0  plan-20  C56  0.020
 5N0  plan-20  C57  0.020
 5N0  plan-20  C58  0.020
 5N0  plan-20  C59  0.020
 5N0  plan-20  C60  0.020
 5N0  plan-20  C61  0.020
 5N0  plan-20  C62  0.020
 5N0  plan-20  C63  0.020
 5N0  plan-20  H68  0.020
 5N0  plan-20  H69  0.020
 5N0  plan-20  H70  0.020
 5N0  plan-20  H71  0.020

