# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 20:56:06 2020
#   Inital geometry file: a 289 line input string
#   Ligand name: (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O
#
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
 A03  A03  '(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)'  peptide  126  63  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A03
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
 A03  N1    N  N     0  -0.474  -19.6498  -0.7283  -0.8095
 A03  C2    C  CR16  0   0.039  -19.2560  -0.6588   0.4595
 A03  N3    N  N     0  -0.459  -18.0586  -0.3601   0.9331
 A03  C4    C  CR56  0   0.485  -17.1939  -0.1074  -0.0480
 A03  C5    C  CR56  0  -0.003  -17.4524  -0.1390  -1.4087
 A03  C6    C  CR6   0   0.456  -18.7678  -0.4722  -1.7826
 A03  N6    N  NH2   0  -0.817  -19.1596  -0.5438  -3.0551
 A03  N7    N  N     0  -0.454  -16.3273   0.1764  -2.1236
 A03  C8    C  CR15  0   0.087  -15.4150   0.3911  -1.2195
 A03  N9    N  NR5   0  -0.538  -15.8779   0.2333   0.0593
 A03  OAL   O  O     0  -0.483  -12.1171   0.9378  -0.8857
 A03  OAN   O  OH1   0  -0.651  -12.5491  -1.9839   2.0682
 A03  OAO   O  OH1   0  -0.661  -14.6894  -0.7758   3.3143
 A03  OBR   O  O     0  -0.486  -13.9780   1.0967   1.0944
 A03  CBY   C  C     0   0.530  -11.8204   0.4955   0.2142
 A03  CCG   C  CR15  0  -0.039  -13.3879  -1.1611   1.3141
 A03  CCH   C  CR15  0  -0.045  -14.7769  -0.9505   1.9283
 A03  CCI   C  CR15  0  -0.067  -12.8518   0.2759   1.3107
 A03  CCJ   C  CR15  0   0.170  -15.1664   0.3946   1.3193
 A03  CBV   C  C     0   0.566   -3.1327  -0.4472   0.0221
 A03  OAI   O  O     0  -0.507   -3.0362  -1.3160   0.8802
 A03  CBD   C  CH2   0  -0.573   -4.4319  -0.1845  -0.7075
 A03  CAV   C  CH2   0  -0.417   -5.6376  -0.1872   0.2253
 A03  CAR   C  CH2   0  -0.421   -6.9488  -0.0123  -0.5290
 A03  CAU   C  CH2   0  -0.472   -8.1543  -0.0168   0.4016
 A03  CBA   C  CH2   0  -0.236   -9.4605   0.1465  -0.3573
 A03  NBN   N  NH1   0  -0.635  -10.5852   0.1216   0.5575
 A03  N     N  NH1   0  -0.640   -2.0957   0.3175  -0.3555
 A03  CA    C  CH1   0  -0.204   -0.7734   0.1903   0.2049
 A03  CB    C  CH3   0  -0.647   -0.6038   1.0146   1.4833
 A03  C     C  C     0   0.548    0.2406   0.6501  -0.8392
 A03  O     O  O     0  -0.496   -0.0488   1.4878  -1.6832
 A03  CBW   C  C     0   0.559    8.9384   0.3563  -1.0246
 A03  OAJ   O  O     0  -0.501    9.1728  -0.7616  -0.5853
 A03  CBE   C  CH2   0  -0.568    7.6385   0.6922  -1.7167
 A03  CAW   C  CH2   0  -0.418    6.4203   0.3801  -0.8517
 A03  CAS   C  CH2   0  -0.423    5.1155   0.5651  -1.6149
 A03  CAT   C  CH2   0  -0.457    3.8914   0.2986  -0.7498
 A03  CAZ   C  CH2   0  -0.246    2.5966   0.4330  -1.5360
 A03  NBM   N  NH1   0  -0.637    1.4539   0.1056  -0.7079
 A03  NBP   N  NH1   0  -0.635    9.8248   1.3620  -0.9150
 A03  CCF   C  CH1   0  -0.204   11.1536   1.1429  -0.4121
 A03  CBG   C  CH2   0  -0.457   11.8691   2.4775  -0.1912
 A03  CAY   C  CH2   0  -0.461   11.2234   3.3100   0.9087
 A03  CBC   C  CH2   0  -0.226   11.9755   4.6092   1.1510
 A03  NBL   N  NH1   0  -0.649   11.3244   5.3695   2.1911
 A03  CBT   C  C     0   0.554   11.8832   6.5188   2.6765
 A03  NAC   N  NH2   0  -0.841   11.0873   7.1894   3.5818
 A03  NAE   N  N     0  -0.720   13.0801   6.8484   2.3504
 A03  CBZ   C  C     0   0.573   11.9564   0.2848  -1.3891
 A03  OAM   O  O     0  -0.484   11.7460   0.2928  -2.5898
 A03  NBQ   N  NH1   0  -0.640   12.9295  -0.4496  -0.8266
 A03  CCE   C  CH1   0  -0.183   13.9032  -1.1358  -1.6319
 A03  CBF   C  CH2   0  -0.464   14.8201  -1.9882  -0.7529
 A03  CAX   C  CH2   0  -0.457   14.0752  -3.0695   0.0205
 A03  CBB   C  CH2   0  -0.253   15.0385  -3.9388   0.8134
 A03  NBK   N  NH1   0  -0.632   14.3054  -4.9386   1.5664
 A03  CBS   C  C     0   0.517   14.9180  -5.8145   2.4294
 A03  NAB   N  NH2   0  -0.826   16.2232  -6.1162   2.1213
 A03  NAD   N  N     0  -0.716   14.2629  -6.2557   3.4412
 A03  CBU   C  C     0   0.515   14.7466  -0.1271  -2.4193
 A03  OAH   O  O     0  -0.479   14.9734   0.9913  -1.9891
 A03  NAF   N  NH2   0  -0.800   15.2417  -0.5998  -3.5695
 A03  H2    H  HCR6  0   0.252  -20.0206  -0.8782   1.1971
 A03  H1N6  H  HNH2  0   0.403  -20.1111  -0.7754  -3.2823
 A03  H2N6  H  HNH2  0   0.411  -18.5245  -0.3416  -3.8068
 A03  H8    H  HCR5  0   0.307  -14.3929   0.6728  -1.4210
 A03  HOAN  H  HOH1  0   0.473  -12.6810  -2.8988   1.7992
 A03  HOAO  H  HOH1  0   0.454  -14.0602  -1.4231   3.6559
 A03  HCG   H  HCR5  0   0.263  -13.4967  -1.5262   0.2850
 A03  HCH   H  HCR5  0   0.267  -15.4828  -1.7450   1.6567
 A03  HCI   H  HCR5  0   0.274  -12.4075   0.4997   2.2887
 A03  HCJ   H  HCR5  0   0.287  -15.8200   0.9598   1.9886
 A03  H1BD  H  HCH2  0   0.248   -4.3863   0.7555  -1.2628
 A03  H2BD  H  HCH2  0   0.265   -4.5487  -0.9767  -1.4545
 A03  H1AV  H  HCH2  0   0.227   -5.6615  -1.1246   0.7856
 A03  H2AV  H  HCH2  0   0.227   -5.5315   0.6143   0.9628
 A03  H1AR  H  HCH2  0   0.221   -6.9277   0.9251  -1.0946
 A03  H2AR  H  HCH2  0   0.221   -7.0542  -0.8143  -1.2670
 A03  H1AU  H  HCH2  0   0.231   -8.1732  -0.9551   0.9660
 A03  H2AU  H  HCH2  0   0.234   -8.0561   0.7898   1.1341
 A03  H1BA  H  HCH2  0   0.239   -9.4615   1.0951  -0.8981
 A03  H2BA  H  HCH2  0   0.235   -9.5615  -0.6480  -1.1035
 A03  HNBN  H  HNH1  0   0.403  -10.4323  -0.2633   1.4771
 A03  HN    H  HNH1  0   0.396   -2.2363   1.0453  -1.0395
 A03  HA    H  HCH1  0   0.272   -0.6002  -0.8621   0.4398
 A03  H1B   H  HCH3  0   0.249   -1.3181   0.6853   2.2365
 A03  H2B   H  HCH3  0   0.237    0.3985   0.8951   1.8938
 A03  H3B   H  HCH3  0   0.234   -0.7726   2.0739   1.2878
 A03  H1BE  H  HCH2  0   0.249    7.6163   1.7388  -2.0287
 A03  H2BE  H  HCH2  0   0.262    7.6005   0.0909  -2.6303
 A03  H1AW  H  HCH2  0   0.229    6.4836  -0.6471  -0.4851
 A03  H2AW  H  HCH2  0   0.228    6.4261   1.0291   0.0292
 A03  H1AS  H  HCH2  0   0.221    5.0648   1.5814  -2.0187
 A03  H2AS  H  HCH2  0   0.221    5.1065  -0.1092  -2.4777
 A03  H1AT  H  HCH2  0   0.227    3.9585  -0.7100  -0.3281
 A03  H2AT  H  HCH2  0   0.231    3.8747   0.9918   0.0962
 A03  H1AZ  H  HCH2  0   0.243    2.4817   1.4533  -1.9020
 A03  H2AZ  H  HCH2  0   0.234    2.6239  -0.2218  -2.4134
 A03  HNBM  H  HNH1  0   0.403    1.5723  -0.6386  -0.0379
 A03  HNBP  H  HNH1  0   0.402    9.6274   2.2351  -1.3772
 A03  HCF   H  HCH1  0   0.273   11.0911   0.6215   0.5483
 A03  H1BG  H  HCH2  0   0.256   12.9106   2.2714   0.0672
 A03  H2BG  H  HCH2  0   0.245   11.8901   3.0383  -1.1312
 A03  H1AY  H  HCH2  0   0.232   10.1856   3.5364   0.6450
 A03  H2AY  H  HCH2  0   0.236   11.1922   2.7284   1.8345
 A03  H1BC  H  HCH2  0   0.228   12.9990   4.3946   1.4621
 A03  H2BC  H  HCH2  0   0.210   12.0467   5.1776   0.2145
 A03  HNBL  H  HNH1  0   0.379   10.3177   5.3270   2.1875
 A03  H1AC  H  HNH2  0   0.381   10.0943   7.0194   3.5413
 A03  H2AC  H  HNH2  0   0.385   11.2972   8.1678   3.6937
 A03  H1AE  H  H     0   0.314   13.3670   7.6804   2.8532
 A03  HNBQ  H  HNH1  0   0.404   13.1139  -0.3420   0.1587
 A03  HCE   H  HCH1  0   0.274   13.3835  -1.7954  -2.3341
 A03  H1BF  H  HCH2  0   0.257   15.5688  -2.4552  -1.3974
 A03  H2BF  H  HCH2  0   0.248   15.3667  -1.3378  -0.0628
 A03  H1AX  H  HCH2  0   0.236   13.3550  -2.6153   0.7073
 A03  H2AX  H  HCH2  0   0.240   13.5027  -3.6943  -0.6704
 A03  H1BB  H  HCH2  0   0.227   15.7190  -4.4267   0.1110
 A03  H2BB  H  HCH2  0   0.222   15.6535  -3.3033   1.4628
 A03  HNBK  H  HNH1  0   0.373   13.4227  -4.6171   1.9346
 A03  H1AB  H  HNH2  0   0.387   16.4880  -6.0985   1.1490
 A03  H2AB  H  HNH2  0   0.389   16.6043  -6.9160   2.6003
 A03  H1AD  H  H     0   0.314   14.7998  -6.9546   3.9415
 A03  H1AF  H  HNH2  0   0.408   15.0106  -1.5156  -3.9145
 A03  H2AF  H  HNH2  0   0.403   15.8704  -0.0430  -4.1253

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
 A03  N1   C2    aromatic  1.331  0.020  1.331
 A03  N1   C6    aromatic  1.338  0.020  1.338
 A03  C2   N3    aromatic  1.322  0.020  1.322
 A03  C2   H2    single    0.930  0.020  1.080
 A03  N3   C4    aromatic  1.332  0.020  1.332
 A03  C4   C5    aromatic  1.385  0.020  1.385
 A03  C4   N9    aromatic  1.364  0.020  1.364
 A03  C5   C6    aromatic  1.407  0.020  1.407
 A03  C5   N7    aromatic  1.370  0.020  1.370
 A03  C6   N6    single    1.333  0.020  1.333
 A03  N6   H1N6  single    0.860  0.020  1.020
 A03  N6   H2N6  single    0.860  0.020  1.020
 A03  N7   C8    aromatic  1.302  0.020  1.302
 A03  C8   N9    aromatic  1.369  0.020  1.369
 A03  C8   H8    single    0.930  0.020  1.080
 A03  N9   CCJ   single    1.456  0.020  1.456
 A03  OAL  CBY   double    1.222  0.020  1.222
 A03  OAN  CCG   single    1.396  0.020  1.396
 A03  OAN  HOAN  single    0.850  0.020  0.980
 A03  OAO  CCH   single    1.400  0.020  1.400
 A03  OAO  HOAO  single    0.850  0.020  0.980
 A03  OBR  CCI   single    1.410  0.020  1.410
 A03  OBR  CCJ   single    1.398  0.020  1.398
 A03  CBY  CCI   single    1.521  0.020  1.521
 A03  CCG  CCH   single    1.533  0.020  1.533
 A03  CCG  CCI   single    1.534  0.020  1.534
 A03  CCG  HCG   single    0.970  0.020  1.090
 A03  CCH  CCJ   single    1.527  0.020  1.527
 A03  CCH  HCH   single    0.970  0.020  1.090
 A03  CCI  HCI   single    0.970  0.020  1.090
 A03  CCJ  HCJ   single    0.970  0.020  1.090
 A03  CBV  OAI   double    1.225  0.020  1.225
 A03  CBV  CBD   single    1.513  0.020  1.513
 A03  CBD  CAV   single    1.524  0.020  1.524
 A03  CBD  H1BD  single    0.970  0.020  1.090
 A03  CBD  H2BD  single    0.970  0.020  1.090
 A03  CAV  CAR   single    1.523  0.020  1.523
 A03  CAV  H1AV  single    0.970  0.020  1.090
 A03  CAV  H2AV  single    0.970  0.020  1.090
 A03  CAR  CAU   single    1.523  0.020  1.523
 A03  CAR  H1AR  single    0.970  0.020  1.090
 A03  CAR  H2AR  single    0.970  0.020  1.090
 A03  CAU  CBA   single    1.519  0.020  1.519
 A03  CAU  H1AU  single    0.970  0.020  1.090
 A03  CAU  H2AU  single    0.970  0.020  1.090
 A03  CBA  NBN   single    1.450  0.020  1.450
 A03  CBA  H1BA  single    0.970  0.020  1.090
 A03  CBA  H2BA  single    0.970  0.020  1.090
 A03  NBN  HNBN  single    0.860  0.020  1.020
 A03  N    CA    single    1.458  0.019  1.458
 A03  N    HN    single    0.860  0.020  1.020
 A03  CA   CB    single    1.521  0.033  1.521
 A03  CA   C     single    1.525  0.021  1.525
 A03  CA   HA    single    0.970  0.020  0.970
 A03  CB   H1B   single    0.970  0.020  1.090
 A03  CB   H2B   single    0.970  0.020  1.090
 A03  CB   H3B   single    0.970  0.020  1.090
 A03  C    O     double    1.231  0.020  1.231
 A03  CBW  OAJ   double    1.224  0.020  1.224
 A03  CBW  CBE   single    1.510  0.020  1.510
 A03  CBE  CAW   single    1.526  0.020  1.526
 A03  CBE  H1BE  single    0.970  0.020  1.090
 A03  CBE  H2BE  single    0.970  0.020  1.090
 A03  CAW  CAS   single    1.523  0.020  1.523
 A03  CAW  H1AW  single    0.970  0.020  1.090
 A03  CAW  H2AW  single    0.970  0.020  1.090
 A03  CAS  CAT   single    1.522  0.020  1.522
 A03  CAS  H1AS  single    0.970  0.020  1.090
 A03  CAS  H2AS  single    0.970  0.020  1.090
 A03  CAT  CAZ   single    1.521  0.020  1.521
 A03  CAT  H1AT  single    0.970  0.020  1.090
 A03  CAT  H2AT  single    0.970  0.020  1.090
 A03  CAZ  NBM   single    1.449  0.020  1.449
 A03  CAZ  H1AZ  single    0.970  0.020  1.090
 A03  CAZ  H2AZ  single    0.970  0.020  1.090
 A03  NBM  HNBM  single    0.860  0.020  1.020
 A03  NBP  CCF   single    1.438  0.020  1.438
 A03  NBP  HNBP  single    0.860  0.020  1.020
 A03  CCF  CBG   single    1.530  0.020  1.530
 A03  CCF  CBZ   single    1.528  0.020  1.528
 A03  CCF  HCF   single    0.970  0.020  1.090
 A03  CBG  CAY   single    1.523  0.020  1.523
 A03  CBG  H1BG  single    0.970  0.020  1.090
 A03  CBG  H2BG  single    0.970  0.020  1.090
 A03  CAY  CBC   single    1.521  0.020  1.521
 A03  CAY  H1AY  single    0.970  0.020  1.090
 A03  CAY  H2AY  single    0.970  0.020  1.090
 A03  CBC  NBL   single    1.444  0.020  1.444
 A03  CBC  H1BC  single    0.970  0.020  1.090
 A03  CBC  H2BC  single    0.970  0.020  1.090
 A03  NBL  CBT   single    1.367  0.020  1.367
 A03  NBL  HNBL  single    0.890  0.020  1.040
 A03  CBT  NAC   single    1.379  0.020  1.379
 A03  CBT  NAE   double    1.284  0.020  1.284
 A03  NAC  H1AC  single    0.890  0.020  1.040
 A03  NAC  H2AC  single    0.890  0.020  1.040
 A03  NAE  H1AE  single    0.890  0.020  1.040
 A03  CBZ  OAM   double    1.219  0.020  1.219
 A03  NBQ  CCE   single    1.438  0.020  1.438
 A03  NBQ  HNBQ  single    0.860  0.020  1.020
 A03  CCE  CBF   single    1.530  0.020  1.530
 A03  CCE  CBU   single    1.533  0.020  1.533
 A03  CCE  HCE   single    0.970  0.020  1.090
 A03  CBF  CAX   single    1.524  0.020  1.524
 A03  CBF  H1BF  single    0.970  0.020  1.090
 A03  CBF  H2BF  single    0.970  0.020  1.090
 A03  CAX  CBB   single    1.521  0.020  1.521
 A03  CAX  H1AX  single    0.970  0.020  1.090
 A03  CAX  H2AX  single    0.970  0.020  1.090
 A03  CBB  NBK   single    1.451  0.020  1.451
 A03  CBB  H1BB  single    0.970  0.020  1.090
 A03  CBB  H2BB  single    0.970  0.020  1.090
 A03  NBK  CBS   single    1.374  0.020  1.374
 A03  NBK  HNBK  single    0.890  0.020  1.040
 A03  CBS  NAB   single    1.375  0.020  1.375
 A03  CBS  NAD   double    1.284  0.020  1.284
 A03  NAB  H1AB  single    0.890  0.020  1.040
 A03  NAB  H2AB  single    0.890  0.020  1.040
 A03  NAD  H1AD  single    0.890  0.020  1.040
 A03  CBU  OAH   double    1.220  0.020  1.220
 A03  NAF  H1AF  single    0.860  0.020  1.020
 A03  NAF  H2AF  single    0.860  0.020  1.020
 A03  CBY  NBN   single    1.335  0.020  1.335
 A03  CBV  N     single    1.343  0.020  1.343
 A03  C    NBM   single    1.336  0.020  1.336
 A03  CBW  NBP   single    1.345  0.020  1.345
 A03  CBZ  NBQ   single    1.343  0.020  1.343
 A03  CBU  NAF   single    1.339  0.020  1.339

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
 A03  C6    N1   C2    119.24  3.000
 A03  H2    C2   N3    116.14  3.000
 A03  H2    C2   N1    115.43  3.000
 A03  N3    C2   N1    128.43  3.000
 A03  C4    N3   C2    111.53  3.000
 A03  N9    C4   C5    105.25  3.000
 A03  N9    C4   N3    128.02  3.000
 A03  C5    C4   N3    126.73  3.000
 A03  N7    C5   C6    133.12  3.000
 A03  N7    C5   C4    110.74  3.000
 A03  C6    C5   C4    116.15  3.000
 A03  N6    C6   C5    122.74  3.000
 A03  N6    C6   N1    119.34  3.000
 A03  C5    C6   N1    117.92  3.000
 A03  H2N6  N6   H1N6  118.40  3.000
 A03  H2N6  N6   C6    121.16  3.000
 A03  H1N6  N6   C6    120.41  3.000
 A03  C8    N7   C5    104.54  3.000
 A03  H8    C8   N9    121.65  3.000
 A03  H8    C8   N7    125.23  3.000
 A03  N9    C8   N7    113.12  3.000
 A03  CCJ   N9   C8    129.07  3.000
 A03  CCJ   N9   C4    124.57  3.000
 A03  C8    N9   C4    106.36  3.000
 A03  HOAN  OAN  CCG   109.08  3.000
 A03  HOAO  OAO  CCH   107.91  3.000
 A03  CCJ   OBR  CCI   111.21  3.000
 A03  NBN   CBY  CCI   113.67  3.000
 A03  NBN   CBY  OAL   123.87  3.000
 A03  CCI   CBY  OAL   122.43  3.000
 A03  HCG   CCG  CCI   110.13  3.000
 A03  HCG   CCG  CCH   109.36  3.000
 A03  CCI   CCG  CCH   100.89  3.000
 A03  HCG   CCG  OAN   111.72  3.000
 A03  CCI   CCG  OAN   110.09  3.000
 A03  CCH   CCG  OAN   114.13  3.000
 A03  HCH   CCH  CCJ   112.03  3.000
 A03  HCH   CCH  CCG   112.61  3.000
 A03  CCJ   CCH  CCG   101.09  3.000
 A03  HCH   CCH  OAO   112.07  3.000
 A03  CCJ   CCH  OAO   107.51  3.000
 A03  CCG   CCH  OAO   110.92  3.000
 A03  HCI   CCI  CCG   109.31  3.000
 A03  HCI   CCI  CBY   109.78  3.000
 A03  CCG   CCI  CBY   111.96  3.000
 A03  HCI   CCI  OBR   109.96  3.000
 A03  CCG   CCI  OBR   105.46  3.000
 A03  CBY   CCI  OBR   110.30  3.000
 A03  HCJ   CCJ  CCH   111.34  3.000
 A03  HCJ   CCJ  OBR   110.31  3.000
 A03  CCH   CCJ  OBR   106.84  3.000
 A03  HCJ   CCJ  N9    107.15  3.000
 A03  CCH   CCJ  N9    111.85  3.000
 A03  OBR   CCJ  N9    109.37  3.000
 A03  N     CBV  CBD   115.38  3.000
 A03  N     CBV  OAI   122.70  3.000
 A03  CBD   CBV  OAI   121.91  3.000
 A03  H2BD  CBD  H1BD  106.27  3.000
 A03  H2BD  CBD  CAV   109.38  3.000
 A03  H1BD  CBD  CAV   110.21  3.000
 A03  H2BD  CBD  CBV   107.15  3.000
 A03  H1BD  CBD  CBV   111.01  3.000
 A03  CAV   CBD  CBV   112.57  3.000
 A03  H2AV  CAV  H1AV  106.56  3.000
 A03  H2AV  CAV  CAR   109.46  3.000
 A03  H1AV  CAV  CAR   109.49  3.000
 A03  H2AV  CAV  CBD   109.54  3.000
 A03  H1AV  CAV  CBD   109.43  3.000
 A03  CAR   CAV  CBD   112.19  3.000
 A03  H2AR  CAR  H1AR  106.30  3.000
 A03  H2AR  CAR  CAU   109.48  3.000
 A03  H1AR  CAR  CAU   109.47  3.000
 A03  H2AR  CAR  CAV   109.43  3.000
 A03  H1AR  CAR  CAV   109.73  3.000
 A03  CAU   CAR  CAV   112.25  3.000
 A03  H2AU  CAU  H1AU  106.75  3.000
 A03  H2AU  CAU  CBA   109.41  3.000
 A03  H1AU  CAU  CBA   109.55  3.000
 A03  H2AU  CAU  CAR   109.63  3.000
 A03  H1AU  CAU  CAR   109.34  3.000
 A03  CBA   CAU  CAR   112.02  3.000
 A03  H2BA  CBA  H1BA  107.03  3.000
 A03  H2BA  CBA  NBN   110.25  3.000
 A03  H1BA  CBA  NBN   109.06  3.000
 A03  H2BA  CBA  CAU   109.99  3.000
 A03  H1BA  CBA  CAU   109.97  3.000
 A03  NBN   CBA  CAU   110.48  3.000
 A03  HNBN  NBN  CBA   117.66  3.000
 A03  HNBN  NBN  CBY   118.78  3.000
 A03  CBA   NBN  CBY   123.40  3.000
 A03  HN    N    CA    117.08  3.000
 A03  HN    N    CBV   119.61  3.000
 A03  CA    N    CBV   123.28  3.000
 A03  HA    CA   C     110.00  3.000
 A03  HA    CA   CB    109.00  3.000
 A03  C     CA   CB    110.50  1.500
 A03  HA    CA   N     110.00  3.000
 A03  C     CA   N     111.00  2.800
 A03  CB    CA   N     110.40  1.500
 A03  H3B   CB   H2B   108.45  3.000
 A03  H3B   CB   H1B   108.44  3.000
 A03  H2B   CB   H1B   108.03  3.000
 A03  H3B   CB   CA    110.88  3.000
 A03  H2B   CB   CA    110.95  3.000
 A03  H1B   CB   CA    110.01  3.000
 A03  NBM   C    O     124.15  3.000
 A03  NBM   C    CA    114.41  3.000
 A03  O     C    CA    120.80  1.700
 A03  NBP   CBW  CBE   115.99  3.000
 A03  NBP   CBW  OAJ   121.83  3.000
 A03  CBE   CBW  OAJ   122.18  3.000
 A03  H2BE  CBE  H1BE  106.70  3.000
 A03  H2BE  CBE  CAW   109.45  3.000
 A03  H1BE  CBE  CAW   109.97  3.000
 A03  H2BE  CBE  CBW   106.87  3.000
 A03  H1BE  CBE  CBW   111.19  3.000
 A03  CAW   CBE  CBW   112.44  3.000
 A03  H2AW  CAW  H1AW  106.69  3.000
 A03  H2AW  CAW  CAS   109.63  3.000
 A03  H1AW  CAW  CAS   109.39  3.000
 A03  H2AW  CAW  CBE   109.32  3.000
 A03  H1AW  CAW  CBE   109.64  3.000
 A03  CAS   CAW  CBE   112.02  3.000
 A03  H2AS  CAS  H1AS  106.30  3.000
 A03  H2AS  CAS  CAT   109.47  3.000
 A03  H1AS  CAS  CAT   109.57  3.000
 A03  H2AS  CAS  CAW   109.09  3.000
 A03  H1AS  CAS  CAW   109.71  3.000
 A03  CAT   CAS  CAW   112.51  3.000
 A03  H2AT  CAT  H1AT  106.66  3.000
 A03  H2AT  CAT  CAZ   109.32  3.000
 A03  H1AT  CAT  CAZ   109.42  3.000
 A03  H2AT  CAT  CAS   109.93  3.000
 A03  H1AT  CAT  CAS   109.32  3.000
 A03  CAZ   CAT  CAS   112.04  3.000
 A03  H2AZ  CAZ  H1AZ  107.05  3.000
 A03  H2AZ  CAZ  NBM   110.03  3.000
 A03  H1AZ  CAZ  NBM   108.68  3.000
 A03  H2AZ  CAZ  CAT   109.88  3.000
 A03  H1AZ  CAZ  CAT   110.24  3.000
 A03  NBM   CAZ  CAT   110.86  3.000
 A03  HNBM  NBM  CAZ   117.00  3.000
 A03  HNBM  NBM  C     118.20  3.000
 A03  CAZ   NBM  C     124.60  3.000
 A03  HNBP  NBP  CCF   118.28  3.000
 A03  HNBP  NBP  CBW   118.78  3.000
 A03  CCF   NBP  CBW   121.58  3.000
 A03  HCF   CCF  CBZ   108.87  3.000
 A03  HCF   CCF  CBG   108.39  3.000
 A03  CBZ   CCF  CBG   109.65  3.000
 A03  HCF   CCF  NBP   109.07  3.000
 A03  CBZ   CCF  NBP   110.34  3.000
 A03  CBG   CCF  NBP   110.47  3.000
 A03  H2BG  CBG  H1BG  106.34  3.000
 A03  H2BG  CBG  CAY   110.37  3.000
 A03  H1BG  CBG  CAY   109.66  3.000
 A03  H2BG  CBG  CCF   109.38  3.000
 A03  H1BG  CBG  CCF   108.38  3.000
 A03  CAY   CBG  CCF   112.50  3.000
 A03  H2AY  CAY  H1AY  106.67  3.000
 A03  H2AY  CAY  CBC   109.49  3.000
 A03  H1AY  CAY  CBC   109.31  3.000
 A03  H2AY  CAY  CBG   109.43  3.000
 A03  H1AY  CAY  CBG   109.94  3.000
 A03  CBC   CAY  CBG   111.86  3.000
 A03  H2BC  CBC  H1BC  106.52  3.000
 A03  H2BC  CBC  NBL   111.79  3.000
 A03  H1BC  CBC  NBL   108.74  3.000
 A03  H2BC  CBC  CAY   109.79  3.000
 A03  H1BC  CBC  CAY   109.96  3.000
 A03  NBL   CBC  CAY   109.98  3.000
 A03  HNBL  NBL  CBT   116.43  3.000
 A03  HNBL  NBL  CBC   115.21  3.000
 A03  CBT   NBL  CBC   120.95  3.000
 A03  NAE   CBT  NAC   125.44  3.000
 A03  NAE   CBT  NBL   120.45  3.000
 A03  NAC   CBT  NBL   113.95  3.000
 A03  H2AC  NAC  H1AC  111.94  3.000
 A03  H2AC  NAC  CBT   115.15  3.000
 A03  H1AC  NAC  CBT   117.38  3.000
 A03  H1AE  NAE  CBT   110.41  3.000
 A03  NBQ   CBZ  OAM   122.78  3.000
 A03  NBQ   CBZ  CCF   114.84  3.000
 A03  OAM   CBZ  CCF   122.36  3.000
 A03  HNBQ  NBQ  CCE   118.32  3.000
 A03  HNBQ  NBQ  CBZ   118.93  3.000
 A03  CCE   NBQ  CBZ   121.14  3.000
 A03  HCE   CCE  CBU   109.17  3.000
 A03  HCE   CCE  CBF   108.51  3.000
 A03  CBU   CCE  CBF   109.40  3.000
 A03  HCE   CCE  NBQ   108.99  3.000
 A03  CBU   CCE  NBQ   110.26  3.000
 A03  CBF   CCE  NBQ   110.49  3.000
 A03  H2BF  CBF  H1BF  106.48  3.000
 A03  H2BF  CBF  CAX   110.22  3.000
 A03  H1BF  CBF  CAX   109.33  3.000
 A03  H2BF  CBF  CCE   109.30  3.000
 A03  H1BF  CBF  CCE   108.05  3.000
 A03  CAX   CBF  CCE   113.20  3.000
 A03  H2AX  CAX  H1AX  106.81  3.000
 A03  H2AX  CAX  CBB   109.54  3.000
 A03  H1AX  CAX  CBB   109.09  3.000
 A03  H2AX  CAX  CBF   109.92  3.000
 A03  H1AX  CAX  CBF   110.24  3.000
 A03  CBB   CAX  CBF   111.14  3.000
 A03  H2BB  CBB  H1BB  106.85  3.000
 A03  H2BB  CBB  NBK   112.04  3.000
 A03  H1BB  CBB  NBK   109.92  3.000
 A03  H2BB  CBB  CAX   109.42  3.000
 A03  H1BB  CBB  CAX   108.33  3.000
 A03  NBK   CBB  CAX   110.16  3.000
 A03  HNBK  NBK  CBS   111.35  3.000
 A03  HNBK  NBK  CBB   114.33  3.000
 A03  CBS   NBK  CBB   122.70  3.000
 A03  NAD   CBS  NAB   125.86  3.000
 A03  NAD   CBS  NBK   119.12  3.000
 A03  NAB   CBS  NBK   115.00  3.000
 A03  H2AB  NAB  H1AB  111.92  3.000
 A03  H2AB  NAB  CBS   115.28  3.000
 A03  H1AB  NAB  CBS   117.50  3.000
 A03  H1AD  NAD  CBS   110.84  3.000
 A03  NAF   CBU  OAH   123.93  3.000
 A03  NAF   CBU  CCE   114.37  3.000
 A03  OAH   CBU  CCE   121.65  3.000
 A03  H2AF  NAF  H1AF  117.23  3.000
 A03  H2AF  NAF  CBU   120.66  3.000
 A03  H1AF  NAF  CBU   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
 A03  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 A03  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 A03  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 A03  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 A03  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 A03  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 A03  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 A03  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 A03  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 A03  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 A03  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 A03  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 A03  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 A03  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 A03  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 A03  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 A03  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 A03  CONST_18  CCJ   N9   C4   N3      0.00   0.0  0
 A03  CONST_19  CCJ   N9   C4   C5    180.00   0.0  0
 A03  CONST_20  CCJ   N9   C8   N7    180.00   0.0  0
 A03  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 A03  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 A03  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 A03  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 A03  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 A03  CONST_26  H1N6  N6   C6   N1      0.00   0.0  0
 A03  CONST_27  H2N6  N6   C6   N1    180.00   0.0  0
 A03  CONST_28  CBA   NBN  CBY  CCI   180.00   0.0  0
 A03  CONST_29  HNBN  NBN  CBY  CCI     0.00   0.0  0
 A03  CONST_30  CBA   NBN  CBY  OAL     0.00   0.0  0
 A03  CONST_31  CA    N    CBV  OAI     0.00   0.0  0
 A03  CONST_32  CA    N    CBV  CBD   180.00   0.0  0
 A03  CONST_33  CAZ   NBM  C    CA    180.00   0.0  0
 A03  CONST_34  CAZ   NBM  C    O       0.00   0.0  0
 A03  CONST_35  CCF   NBP  CBW  OAJ     0.00   0.0  0
 A03  CONST_36  CCF   NBP  CBW  CBE   180.00   0.0  0
 A03  CONST_37  CCE   NBQ  CBZ  CCF   180.00   0.0  0
 A03  CONST_38  CCE   NBQ  CBZ  OAM     0.00   0.0  0
 A03  CONST_39  NAC   CBT  NBL  CBC   180.00   0.0  0
 A03  CONST_40  NAE   CBT  NBL  CBC     0.00   0.0  0
 A03  CONST_43  HN    N    CBV  OAI   180.00   0.0  0
 A03  CONST_44  HNBM  NBM  C    CA      0.00   0.0  0
 A03  CONST_45  HNBP  NBP  CBW  OAJ   180.00   0.0  0
 A03  CONST_46  HNBQ  NBQ  CBZ  CCF     0.00   0.0  0
 A03  CONST_47  H1AF  NAF  CBU  CCE     0.00   0.0  0
 A03  CONST_48  H2AF  NAF  CBU  CCE   180.00   0.0  0
 A03  CONST_51  H1AE  NAE  CBT  NBL   180.00   0.0  0
 A03  CONST_54  H2AB  NAB  CBS  NBK   180.00   0.0  0
 A03  CONST_55  H1AD  NAD  CBS  NBK   180.00   0.0  0
 A03  CONST_56  HNBK  NBK  CBS  NAB   180.00   0.0  0
 A03  Var_01    CAU   CBA  NBN  CBY   166.67  30.0  2
 A03  Var_02    CAR   CAV  CBD  CBV  -176.28  30.0  3
 A03  Var_03    CAV   CBD  CBV  OAI    43.30  30.0  3
 A03  Var_04    CAU   CAR  CAV  CBD   179.92  30.0  3
 A03  Var_05    CBA   CAU  CAR  CAV  -179.53  30.0  3
 A03  Var_06    NBN   CBA  CAU  CAR   179.32  30.0  3
 A03  Var_07    CAT   CAZ  NBM  C     148.76  30.0  1
 A03  Var_08    CAS   CAW  CBE  CBW  -173.22  30.0  3
 A03  Var_09    CAW   CBE  CBW  OAJ    55.73  30.0  3
 A03  Var_10    CAT   CAS  CAW  CBE  -178.22  30.0  3
 A03  Var_11    CAZ   CAT  CAS  CAW  -177.76  30.0  3
 A03  Var_12    NBM   CAZ  CAT  CAS   176.98  30.0  3
 A03  Var_13    CBC   CAY  CBG  CCF   177.91  30.0  3
 A03  Var_14    NBL   CBC  CAY  CBG   179.55  30.0  3
 A03  Var_15    CBT   NBL  CBC  CAY   173.83  30.0  3
 A03  Var_16    CBB   CAX  CBF  CCE   176.67  30.0  3
 A03  Var_17    NBK   CBB  CAX  CBF   178.60  30.0  3
 A03  Var_18    CBS   NBK  CBB  CAX  -176.36  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
 A03  chir_01  CCG  OAN  CCH  CCI  negativ
 A03  chir_02  CCH  OAO  CCJ  CCG  negativ
 A03  chir_03  CCI  OBR  CCG  CBY  negativ
 A03  chir_04  CCJ  OBR  N9   CCH  negativ
 A03  chir_05  CA   N    CB   C    positiv
 A03  chir_06  CCF  NBP  CBG  CBZ  positiv
 A03  chir_07  CCE  NBQ  CBU  CBF  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
 A03  plan-1   OAL   0.020
 A03  plan-1   CBY   0.020
 A03  plan-1   CCI   0.020
 A03  plan-1   CBA   0.020
 A03  plan-1   NBN   0.020
 A03  plan-1   HNBN  0.020
 A03  plan-2   CBC   0.020
 A03  plan-2   NBL   0.020
 A03  plan-2   CBT   0.020
 A03  plan-2   NAC   0.020
 A03  plan-2   NAE   0.020
 A03  plan-2   HNBL  0.020
 A03  plan-2   H1AC  0.020
 A03  plan-2   H2AC  0.020
 A03  plan-2   H1AE  0.020
 A03  plan-3   CBB   0.020
 A03  plan-3   NBK   0.020
 A03  plan-3   CBS   0.020
 A03  plan-3   NAB   0.020
 A03  plan-3   NAD   0.020
 A03  plan-3   HNBK  0.020
 A03  plan-3   H1AB  0.020
 A03  plan-3   H2AB  0.020
 A03  plan-3   H1AD  0.020
 A03  plan-4   N1    0.020
 A03  plan-4   C2    0.020
 A03  plan-4   N3    0.020
 A03  plan-4   C4    0.020
 A03  plan-4   C5    0.020
 A03  plan-4   C6    0.020
 A03  plan-4   N6    0.020
 A03  plan-4   N7    0.020
 A03  plan-4   C8    0.020
 A03  plan-4   N9    0.020
 A03  plan-4   CCJ   0.020
 A03  plan-4   H2    0.020
 A03  plan-4   H8    0.020
 A03  plan-5   CBV   0.020
 A03  plan-5   OAI   0.020
 A03  plan-5   CBD   0.020
 A03  plan-5   N     0.020
 A03  plan-5   CA    0.020
 A03  plan-5   HN    0.020
 A03  plan-6   CA    0.020
 A03  plan-6   C     0.020
 A03  plan-6   O     0.020
 A03  plan-6   CAZ   0.020
 A03  plan-6   NBM   0.020
 A03  plan-6   HNBM  0.020
 A03  plan-7   CBW   0.020
 A03  plan-7   OAJ   0.020
 A03  plan-7   CBE   0.020
 A03  plan-7   NBP   0.020
 A03  plan-7   CCF   0.020
 A03  plan-7   HNBP  0.020
 A03  plan-8   CCF   0.020
 A03  plan-8   CBZ   0.020
 A03  plan-8   OAM   0.020
 A03  plan-8   NBQ   0.020
 A03  plan-8   CCE   0.020
 A03  plan-8   HNBQ  0.020
 A03  plan-9   CCE   0.020
 A03  plan-9   CBU   0.020
 A03  plan-9   OAH   0.020
 A03  plan-9   NAF   0.020
 A03  plan-9   H1AF  0.020
 A03  plan-9   H2AF  0.020
 A03  plan-10  C6    0.020
 A03  plan-10  N6    0.020
 A03  plan-10  H1N6  0.020
 A03  plan-10  H2N6  0.020

