# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 22:57:00 2020
#   Inital geometry file: a 311 line input string
#   Ligand name: (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-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: NCCCC[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
 A02  A02  '(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)'  peptide  137  67  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A02
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
 A02  N1    N  N     0  -0.474  -18.8629  -2.6839  -0.5600
 A02  C2    C  CR16  0   0.038  -18.5279  -2.2189   0.6407
 A02  N3    N  N     0  -0.459  -17.4482  -1.5391   0.9863
 A02  C4    C  CR56  0   0.485  -16.6458  -1.3322  -0.0565
 A02  C5    C  CR56  0  -0.003  -16.8570  -1.7505  -1.3603
 A02  C6    C  CR6   0   0.456  -18.0448  -2.4678  -1.5965
 A02  N6    N  NH2   0  -0.817  -18.3763  -2.9390  -2.7993
 A02  N7    N  N     0  -0.453  -15.8244  -1.3558  -2.1694
 A02  C8    C  CR15  0   0.087  -15.0125  -0.7184  -1.3754
 A02  N9    N  NR5   0  -0.537  -15.4529  -0.6720  -0.0800
 A02  OAL   O  O     0  -0.482  -11.9465   0.7183  -1.2999
 A02  OAN   O  OH1   0  -0.652  -11.7774  -1.5443   2.3038
 A02  OAO   O  OH1   0  -0.662  -14.1462  -0.5398   3.2838
 A02  OBV   O  O     0  -0.484  -13.8182   0.8183   0.6520
 A02  CCC   C  C     0   0.528  -11.5758   0.4783  -0.1608
 A02  CCK   C  CR15  0  -0.043  -12.7598  -1.1390   1.3970
 A02  CCL   C  CR15  0  -0.040  -14.1704  -1.0784   1.9924
 A02  CCM   C  CR15  0  -0.067  -12.5435   0.3286   1.0048
 A02  CCN   C  CR15  0   0.168  -14.8293  -0.0473   1.0790
 A02  CBZ   C  C     0   0.550   -2.8689  -0.0067  -0.5865
 A02  OAI   O  O     0  -0.503   -2.6301  -0.9502   0.1563
 A02  CBG   C  CH2   0  -0.566   -4.1877   0.1108  -1.3166
 A02  CAX   C  CH2   0  -0.420   -5.3620   0.1070  -0.3395
 A02  CAU   C  CH2   0  -0.421   -6.7049   0.2083  -1.0498
 A02  CAW   C  CH2   0  -0.476   -7.8733   0.2034  -0.0733
 A02  CBD   C  CH2   0  -0.234   -9.2120   0.3110  -0.7838
 A02  NBR   N  NH1   0  -0.637  -10.2967   0.2951   0.1788
 A02  NBS   N  NH1   0  -0.624   -2.0043   1.0012  -0.8002
 A02  CCI   C  CH1   0  -0.230   -0.7344   1.1361  -0.1333
 A02  CCB   C  C     0   0.564    0.3710   1.3020  -1.1718
 A02  OAK   O  O     0  -0.498    0.1808   1.9326  -2.2030
 A02  CBJ   C  CH2   0  -0.410   -0.7148   2.3431   0.8156
 A02  CAZ   C  CH2   0  -0.424   -1.8062   2.2946   1.8746
 A02  CAS   C  CH2   0  -0.425   -1.7474   3.4863   2.8221
 A02  CAR   C  CH2   0  -0.272   -2.8648   3.4657   3.8530
 A02  NAC   N  NH2   0  -0.801   -2.7968   4.6304   4.7242
 A02  CCA   C  C     0   0.568    9.0698   0.8779  -0.7148
 A02  OAJ   O  O     0  -0.495    9.0844   0.8879   0.5071
 A02  CBH   C  CH2   0  -0.590    7.7946   1.0085  -1.5221
 A02  CAY   C  CH2   0  -0.412    6.5272   0.8227  -0.7041
 A02  CAT   C  CH2   0  -0.422    5.2751   0.9498  -1.5622
 A02  CAV   C  CH2   0  -0.462    3.9951   0.7998  -0.7513
 A02  CBC   C  CH2   0  -0.242    2.7551   0.9033  -1.6248
 A02  NBQ   N  NH1   0  -0.638    1.5499   0.7698  -0.8320
 A02  NBT   N  NH1   0  -0.636   10.1861   0.7695  -1.4627
 A02  CCJ   C  CH1   0  -0.233   11.5200   0.6845  -0.9251
 A02  CBK   C  CH2   0  -0.412   12.3290   1.9664  -1.1606
 A02  CBB   C  CH2   0  -0.464   11.7277   3.1816  -0.4709
 A02  CBF   C  CH2   0  -0.224   12.5676   4.4272  -0.7076
 A02  NBP   N  NH1   0  -0.648   11.9608   5.5711  -0.0684
 A02  CBX   C  C     0   0.552   12.6109   6.7740  -0.0289
 A02  NAB   N  NH2   0  -0.840   11.8486   7.8063   0.4777
 A02  NAE   N  N     0  -0.720   13.8477   6.8553  -0.3617
 A02  CCD   C  C     0   0.584   12.2498  -0.4768  -1.5850
 A02  OAM   O  O     0  -0.490   12.1323  -0.7102  -2.7785
 A02  N     N  NH1   0  -0.633   13.0473  -1.1884  -0.7758
 A02  CA    C  CH1   0  -0.194   13.9784  -2.1529  -1.2980
 A02  CB    C  CH2   0  -0.461   14.5869  -2.9786  -0.1634
 A02  CG    C  CH2   0  -0.455   13.5431  -3.7677   0.6174
 A02  CD    C  CH2   0  -0.232   14.1870  -4.6843   1.6461
 A02  NE    N  NH1   0  -0.646   13.1697  -5.4151   2.3658
 A02  CZ    C  C     0   0.545   13.4981  -6.1787   3.4556
 A02  NH1   N  NH2   0  -0.840   12.4682  -6.9961   3.8758
 A02  NH2   N  N     0  -0.713   14.6691  -6.1163   3.9729
 A02  C     C  C     0   0.518   15.0854  -1.4426  -2.0856
 A02  O     O  O     0  -0.478   15.3938  -0.2852  -1.8557
 A02  NAF   N  NH2   0  -0.800   15.6936  -2.2104  -2.9978
 A02  H2    H  HCR6  0   0.252  -19.2354  -2.4288   1.4356
 A02  H1N6  H  HNH2  0   0.403  -19.2494  -3.4190  -2.9328
 A02  H2N6  H  HNH2  0   0.411  -17.8033  -2.7576  -3.6043
 A02  H8    H  HCR5  0   0.306  -14.0848  -0.2551  -1.6750
 A02  HOAN  H  HOH1  0   0.474  -11.6824  -2.5013   2.2594
 A02  HOAO  H  HOH1  0   0.454  -13.3942  -0.9232   3.7520
 A02  HCK   H  HCR5  0   0.264  -12.7696  -1.7728   0.5018
 A02  HCL   H  HCR5  0   0.267  -14.6829  -2.0469   1.9587
 A02  HCM   H  HCR5  0   0.278  -12.1565   0.8815   1.8705
 A02  HCN   H  HCR5  0   0.289  -15.6083   0.5119   1.6039
 A02  H1BG  H  HCH2  0   0.247   -4.2207   1.0115  -1.9340
 A02  H2BG  H  HCH2  0   0.261   -4.2760  -0.7417  -1.9959
 A02  H1AX  H  HCH2  0   0.230   -5.3329  -0.8055   0.2609
 A02  H2AX  H  HCH2  0   0.226   -5.2568   0.9434   0.3592
 A02  H1AU  H  HCH2  0   0.222   -6.7343   1.1228  -1.6512
 A02  H2AU  H  HCH2  0   0.223   -6.8103  -0.6253  -1.7518
 A02  H1AW  H  HCH2  0   0.231   -7.8471  -0.7162   0.5205
 A02  H2AW  H  HCH2  0   0.234   -7.7664   1.0351   0.6296
 A02  H1BD  H  HCH2  0   0.237   -9.2529   1.2374  -1.3620
 A02  H2BD  H  HCH2  0   0.235   -9.3258  -0.5141  -1.4935
 A02  HNBR  H  HNH1  0   0.402  -10.0765   0.0599   1.1344
 A02  HNBS  H  HNH1  0   0.397   -2.2729   1.7439  -1.4265
 A02  HCI   H  HCH1  0   0.272   -0.5738   0.2278   0.4495
 A02  H1BJ  H  HCH2  0   0.238    0.2662   2.3835   1.2979
 A02  H2BJ  H  HCH2  0   0.231   -0.8105   3.2623   0.2286
 A02  H1AZ  H  HCH2  0   0.217   -2.7865   2.2739   1.3889
 A02  H2AZ  H  HCH2  0   0.219   -1.7268   1.3650   2.4475
 A02  H1AS  H  HCH2  0   0.214   -0.7789   3.4994   3.3348
 A02  H2AS  H  HCH2  0   0.214   -1.8064   4.4171   2.2493
 A02  H1AR  H  HCH2  0   0.211   -3.8268   3.4842   3.3329
 A02  H2AR  H  HCH2  0   0.187   -2.8302   2.5093   4.3958
 A02  H1AC  H  HNH2  0   0.345   -3.5748   4.6136   5.3710
 A02  H2AC  H  HNH2  0   0.337   -1.9651   4.5682   5.2990
 A02  H1BH  H  HCH2  0   0.270    7.7957   2.0001  -1.9888
 A02  H2BH  H  HCH2  0   0.259    7.8192   0.2947  -2.3514
 A02  H1AY  H  HCH2  0   0.224    6.5368  -0.1583  -0.2209
 A02  H2AY  H  HCH2  0   0.224    6.4933   1.5623   0.0995
 A02  H1AT  H  HCH2  0   0.219    5.2735   1.9223  -2.0662
 A02  H2AT  H  HCH2  0   0.219    5.2966   0.1951  -2.3555
 A02  H1AV  H  HCH2  0   0.228    4.0009  -0.1659  -0.2344
 A02  H2AV  H  HCH2  0   0.230    3.9563   1.5706   0.0242
 A02  H1BC  H  HCH2  0   0.239    2.7345   1.8702  -2.1293
 A02  H2BC  H  HCH2  0   0.232    2.7842   0.1365  -2.4060
 A02  HNBQ  H  HNH1  0   0.401    1.5984   0.1958  -0.0047
 A02  HNBT  H  HNH1  0   0.396   10.0954   0.7625  -2.4671
 A02  HCJ   H  HCH1  0   0.276   11.4319   0.5099   0.1483
 A02  H1BK  H  HCH2  0   0.242   13.3492   1.8025  -0.8014
 A02  H2BK  H  HCH2  0   0.235   12.4054   2.1447  -2.2375
 A02  H1BB  H  HCH2  0   0.229   10.7131   3.3521  -0.8438
 A02  H2BB  H  HCH2  0   0.232   11.6456   2.9976   0.6039
 A02  H1BF  H  HCH2  0   0.228   13.5671   4.2846  -0.2946
 A02  H2BF  H  HCH2  0   0.208   12.6969   4.5876  -1.7860
 A02  HNBP  H  HNH1  0   0.378   10.9549   5.6074  -0.1231
 A02  H1AB  H  HNH2  0   0.382   10.8479   7.7292   0.3809
 A02  H2AB  H  HNH2  0   0.384   12.1747   8.7307   0.2468
 A02  H1AE  H  H     0   0.314   14.1911   7.7978  -0.2173
 A02  HN    H  HNH1  0   0.407   13.1645  -0.8829   0.1779
 A02  HA    H  HCH1  0   0.278   13.4425  -2.8307  -1.9690
 A02  H1B   H  HCH2  0   0.256   15.3137  -3.6681  -0.5983
 A02  H2B   H  HCH2  0   0.248   15.1461  -2.3211   0.5095
 A02  H1G   H  HCH2  0   0.236   12.8530  -3.0913   1.1273
 A02  H2G   H  HCH2  0   0.231   12.9448  -4.3599  -0.0831
 A02  H1D   H  HCH2  0   0.211   14.8984  -5.3578   1.1500
 A02  H2D   H  HCH2  0   0.231   14.7636  -4.0945   2.3599
 A02  HNE   H  HNH1  0   0.378   12.4369  -5.7947   1.7852
 A02  H1H1  H  HNH2  0   0.382   11.5343  -6.6448   3.7272
 A02  H2H1  H  HNH2  0   0.384   12.5773  -7.3803   4.8009
 A02  H1H2  H  H     0   0.316   14.7151  -6.6791   4.8144
 A02  H1AF  H  HNH2  0   0.409   15.3923  -3.1503  -3.1902
 A02  H2AF  H  HNH2  0   0.404   16.4754  -1.8592  -3.5268

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
 A02  N1   C2    aromatic  1.330  0.020  1.330
 A02  N1   C6    aromatic  1.338  0.020  1.338
 A02  C2   N3    aromatic  1.322  0.020  1.322
 A02  C2   H2    single    0.930  0.020  1.080
 A02  N3   C4    aromatic  1.332  0.020  1.332
 A02  C4   C5    aromatic  1.385  0.020  1.385
 A02  C4   N9    aromatic  1.364  0.020  1.364
 A02  C5   C6    aromatic  1.408  0.020  1.408
 A02  C5   N7    aromatic  1.370  0.020  1.370
 A02  C6   N6    single    1.334  0.020  1.334
 A02  N6   H1N6  single    0.860  0.020  1.020
 A02  N6   H2N6  single    0.860  0.020  1.020
 A02  N7   C8    aromatic  1.302  0.020  1.302
 A02  C8   N9    aromatic  1.369  0.020  1.369
 A02  C8   H8    single    0.930  0.020  1.080
 A02  N9   CCN   single    1.457  0.020  1.457
 A02  OAL  CCC   double    1.222  0.020  1.222
 A02  OAN  CCK   single    1.397  0.020  1.397
 A02  OAN  HOAN  single    0.850  0.020  0.980
 A02  OAO  CCL   single    1.399  0.020  1.399
 A02  OAO  HOAO  single    0.850  0.020  0.980
 A02  OBV  CCM   single    1.410  0.020  1.410
 A02  OBV  CCN   single    1.398  0.020  1.398
 A02  CCC  CCM   single    1.522  0.020  1.522
 A02  CCK  CCL   single    1.532  0.020  1.532
 A02  CCK  CCM   single    1.534  0.020  1.534
 A02  CCK  HCK   single    0.970  0.020  1.090
 A02  CCL  CCN   single    1.527  0.020  1.527
 A02  CCL  HCL   single    0.970  0.020  1.090
 A02  CCM  HCM   single    0.970  0.020  1.090
 A02  CCN  HCN   single    0.970  0.020  1.090
 A02  CBZ  OAI   double    1.224  0.020  1.224
 A02  CBZ  CBG   single    1.512  0.020  1.512
 A02  CBG  CAX   single    1.528  0.020  1.528
 A02  CBG  H1BG  single    0.970  0.020  1.090
 A02  CBG  H2BG  single    0.970  0.020  1.090
 A02  CAX  CAU   single    1.523  0.020  1.523
 A02  CAX  H1AX  single    0.970  0.020  1.090
 A02  CAX  H2AX  single    0.970  0.020  1.090
 A02  CAU  CAW   single    1.523  0.020  1.523
 A02  CAU  H1AU  single    0.970  0.020  1.090
 A02  CAU  H2AU  single    0.970  0.020  1.090
 A02  CAW  CBD   single    1.519  0.020  1.519
 A02  CAW  H1AW  single    0.970  0.020  1.090
 A02  CAW  H2AW  single    0.970  0.020  1.090
 A02  CBD  NBR   single    1.450  0.020  1.450
 A02  CBD  H1BD  single    0.970  0.020  1.090
 A02  CBD  H2BD  single    0.970  0.020  1.090
 A02  NBR  HNBR  single    0.860  0.020  1.020
 A02  NBS  CCI   single    1.441  0.020  1.441
 A02  NBS  HNBS  single    0.860  0.020  1.020
 A02  CCI  CCB   single    1.526  0.020  1.526
 A02  CCI  CBJ   single    1.535  0.020  1.535
 A02  CCI  HCI   single    0.970  0.020  1.090
 A02  CCB  OAK   double    1.224  0.020  1.224
 A02  CBJ  CAZ   single    1.522  0.020  1.522
 A02  CBJ  H1BJ  single    0.970  0.020  1.090
 A02  CBJ  H2BJ  single    0.970  0.020  1.090
 A02  CAZ  CAS   single    1.524  0.020  1.524
 A02  CAZ  H1AZ  single    0.970  0.020  1.090
 A02  CAZ  H2AZ  single    0.970  0.020  1.090
 A02  CAS  CAR   single    1.520  0.020  1.520
 A02  CAS  H1AS  single    0.970  0.020  1.090
 A02  CAS  H2AS  single    0.970  0.020  1.090
 A02  CAR  NAC   single    1.456  0.020  1.456
 A02  CAR  H1AR  single    0.970  0.020  1.090
 A02  CAR  H2AR  single    0.970  0.020  1.090
 A02  NAC  H1AC  single    0.890  0.020  1.040
 A02  NAC  H2AC  single    0.890  0.020  1.040
 A02  CCA  OAJ   double    1.222  0.020  1.222
 A02  CCA  CBH   single    1.515  0.020  1.515
 A02  CBH  CAY   single    1.520  0.020  1.520
 A02  CBH  H1BH  single    0.970  0.020  1.090
 A02  CBH  H2BH  single    0.970  0.020  1.090
 A02  CAY  CAT   single    1.523  0.020  1.523
 A02  CAY  H1AY  single    0.970  0.020  1.090
 A02  CAY  H2AY  single    0.970  0.020  1.090
 A02  CAT  CAV   single    1.523  0.020  1.523
 A02  CAT  H1AT  single    0.970  0.020  1.090
 A02  CAT  H2AT  single    0.970  0.020  1.090
 A02  CAV  CBC   single    1.520  0.020  1.520
 A02  CAV  H1AV  single    0.970  0.020  1.090
 A02  CAV  H2AV  single    0.970  0.020  1.090
 A02  CBC  NBQ   single    1.449  0.020  1.449
 A02  CBC  H1BC  single    0.970  0.020  1.090
 A02  CBC  H2BC  single    0.970  0.020  1.090
 A02  NBQ  HNBQ  single    0.860  0.020  1.020
 A02  NBT  CCJ   single    1.441  0.020  1.441
 A02  NBT  HNBT  single    0.860  0.020  1.020
 A02  CCJ  CBK   single    1.534  0.020  1.534
 A02  CCJ  CCD   single    1.522  0.020  1.522
 A02  CCJ  HCJ   single    0.970  0.020  1.090
 A02  CBK  CBB   single    1.521  0.020  1.521
 A02  CBK  H1BK  single    0.970  0.020  1.090
 A02  CBK  H2BK  single    0.970  0.020  1.090
 A02  CBB  CBF   single    1.521  0.020  1.521
 A02  CBB  H1BB  single    0.970  0.020  1.090
 A02  CBB  H2BB  single    0.970  0.020  1.090
 A02  CBF  NBP   single    1.444  0.020  1.444
 A02  CBF  H1BF  single    0.970  0.020  1.090
 A02  CBF  H2BF  single    0.970  0.020  1.090
 A02  NBP  CBX   single    1.368  0.020  1.368
 A02  NBP  HNBP  single    0.890  0.020  1.040
 A02  CBX  NAB   single    1.380  0.020  1.380
 A02  CBX  NAE   double    1.283  0.020  1.283
 A02  NAB  H1AB  single    0.890  0.020  1.040
 A02  NAB  H2AB  single    0.890  0.020  1.040
 A02  NAE  H1AE  single    0.890  0.020  1.040
 A02  CCD  OAM   double    1.222  0.020  1.222
 A02  N    CA    single    1.458  0.019  1.458
 A02  N    HN    single    0.890  0.020  1.040
 A02  CA   CB    single    1.521  0.033  1.521
 A02  CA   C     single    1.525  0.021  1.525
 A02  CA   HA    single    0.970  0.020  0.970
 A02  CB   CG    single    1.524  0.020  1.524
 A02  CB   H1B   single    0.970  0.020  1.090
 A02  CB   H2B   single    0.970  0.020  1.090
 A02  CG   CD    single    1.521  0.020  1.521
 A02  CG   H1G   single    0.970  0.020  1.090
 A02  CG   H2G   single    0.970  0.020  1.090
 A02  CD   NE    single    1.445  0.020  1.445
 A02  CD   H1D   single    0.970  0.020  1.090
 A02  CD   H2D   single    0.970  0.020  1.090
 A02  NE   CZ    single    1.371  0.020  1.371
 A02  NE   HNE   single    0.890  0.020  1.040
 A02  CZ   NH1   single    1.380  0.020  1.380
 A02  CZ   NH2   double    1.282  0.020  1.282
 A02  NH1  H1H1  single    0.890  0.020  1.040
 A02  NH1  H2H1  single    0.890  0.020  1.040
 A02  NH2  H1H2  single    0.890  0.020  1.040
 A02  C    O     double    1.231  0.020  1.231
 A02  NAF  H1AF  single    0.860  0.020  1.020
 A02  NAF  H2AF  single    0.860  0.020  1.020
 A02  CCC  NBR   single    1.336  0.020  1.336
 A02  CBZ  NBS   single    1.345  0.020  1.345
 A02  CCB  NBQ   single    1.337  0.020  1.337
 A02  CCA  NBT   single    1.348  0.020  1.348
 A02  CCD  N     single    1.341  0.020  1.341
 A02  C    NAF   single    1.338  0.020  1.338

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
 A02  C6    N1   C2    119.25  3.000
 A02  H2    C2   N3    116.15  3.000
 A02  H2    C2   N1    115.43  3.000
 A02  N3    C2   N1    128.42  3.000
 A02  C4    N3   C2    111.54  3.000
 A02  N9    C4   C5    105.26  3.000
 A02  N9    C4   N3    128.00  3.000
 A02  C5    C4   N3    126.73  3.000
 A02  N7    C5   C6    133.15  3.000
 A02  N7    C5   C4    110.73  3.000
 A02  C6    C5   C4    116.13  3.000
 A02  N6    C6   C5    122.76  3.000
 A02  N6    C6   N1    119.31  3.000
 A02  C5    C6   N1    117.93  3.000
 A02  H2N6  N6   H1N6  118.37  3.000
 A02  H2N6  N6   C6    121.14  3.000
 A02  H1N6  N6   C6    120.29  3.000
 A02  C8    N7   C5    104.53  3.000
 A02  H8    C8   N9    121.64  3.000
 A02  H8    C8   N7    125.22  3.000
 A02  N9    C8   N7    113.13  3.000
 A02  CCN   N9   C8    129.02  3.000
 A02  CCN   N9   C4    124.63  3.000
 A02  C8    N9   C4    106.34  3.000
 A02  HOAN  OAN  CCK   109.14  3.000
 A02  HOAO  OAO  CCL   107.95  3.000
 A02  CCN   OBV  CCM   111.25  3.000
 A02  NBR   CCC  CCM   113.61  3.000
 A02  NBR   CCC  OAL   123.67  3.000
 A02  CCM   CCC  OAL   122.71  3.000
 A02  HCK   CCK  CCM   110.20  3.000
 A02  HCK   CCK  CCL   109.38  3.000
 A02  CCM   CCK  CCL   101.02  3.000
 A02  HCK   CCK  OAN   111.62  3.000
 A02  CCM   CCK  OAN   110.14  3.000
 A02  CCL   CCK  OAN   113.99  3.000
 A02  HCL   CCL  CCN   112.12  3.000
 A02  HCL   CCL  CCK   112.55  3.000
 A02  CCN   CCL  CCK   101.04  3.000
 A02  HCL   CCL  OAO   112.11  3.000
 A02  CCN   CCL  OAO   107.43  3.000
 A02  CCK   CCL  OAO   110.97  3.000
 A02  HCM   CCM  CCK   109.26  3.000
 A02  HCM   CCM  CCC   109.28  3.000
 A02  CCK   CCM  CCC   112.29  3.000
 A02  HCM   CCM  OBV   109.94  3.000
 A02  CCK   CCM  OBV   105.58  3.000
 A02  CCC   CCM  OBV   110.42  3.000
 A02  HCN   CCN  CCL   111.45  3.000
 A02  HCN   CCN  OBV   110.21  3.000
 A02  CCL   CCN  OBV   106.78  3.000
 A02  HCN   CCN  N9    107.23  3.000
 A02  CCL   CCN  N9    111.78  3.000
 A02  OBV   CCN  N9    109.40  3.000
 A02  NBS   CBZ  CBG   115.19  3.000
 A02  NBS   CBZ  OAI   123.27  3.000
 A02  CBG   CBZ  OAI   121.54  3.000
 A02  H2BG  CBG  H1BG  106.81  3.000
 A02  H2BG  CBG  CAX   109.47  3.000
 A02  H1BG  CBG  CAX   109.90  3.000
 A02  H2BG  CBG  CBZ   108.04  3.000
 A02  H1BG  CBG  CBZ   111.31  3.000
 A02  CAX   CBG  CBZ   111.19  3.000
 A02  H2AX  CAX  H1AX  106.54  3.000
 A02  H2AX  CAX  CAU   109.36  3.000
 A02  H1AX  CAX  CAU   109.60  3.000
 A02  H2AX  CAX  CBG   109.42  3.000
 A02  H1AX  CAX  CBG   109.46  3.000
 A02  CAU   CAX  CBG   112.30  3.000
 A02  H2AU  CAU  H1AU  106.32  3.000
 A02  H2AU  CAU  CAW   109.56  3.000
 A02  H1AU  CAU  CAW   109.54  3.000
 A02  H2AU  CAU  CAX   109.47  3.000
 A02  H1AU  CAU  CAX   109.60  3.000
 A02  CAW   CAU  CAX   112.17  3.000
 A02  H2AW  CAW  H1AW  106.72  3.000
 A02  H2AW  CAW  CBD   109.43  3.000
 A02  H1AW  CAW  CBD   109.52  3.000
 A02  H2AW  CAW  CAU   109.54  3.000
 A02  H1AW  CAW  CAU   109.40  3.000
 A02  CBD   CAW  CAU   112.08  3.000
 A02  H2BD  CBD  H1BD  106.99  3.000
 A02  H2BD  CBD  NBR   110.15  3.000
 A02  H1BD  CBD  NBR   109.42  3.000
 A02  H2BD  CBD  CAW   109.97  3.000
 A02  H1BD  CBD  CAW   109.90  3.000
 A02  NBR   CBD  CAW   110.35  3.000
 A02  HNBR  NBR  CBD   117.91  3.000
 A02  HNBR  NBR  CCC   118.81  3.000
 A02  CBD   NBR  CCC   123.08  3.000
 A02  HNBS  NBS  CCI   116.96  3.000
 A02  HNBS  NBS  CBZ   118.66  3.000
 A02  CCI   NBS  CBZ   124.28  3.000
 A02  HCI   CCI  CBJ   108.81  3.000
 A02  HCI   CCI  CCB   110.33  3.000
 A02  CBJ   CCI  CCB   109.02  3.000
 A02  HCI   CCI  NBS   107.40  3.000
 A02  CBJ   CCI  NBS   111.77  3.000
 A02  CCB   CCI  NBS   109.50  3.000
 A02  NBQ   CCB  OAK   123.80  3.000
 A02  NBQ   CCB  CCI   114.99  3.000
 A02  OAK   CCB  CCI   121.13  3.000
 A02  H2BJ  CBJ  H1BJ  106.49  3.000
 A02  H2BJ  CBJ  CAZ   109.71  3.000
 A02  H1BJ  CBJ  CAZ   109.73  3.000
 A02  H2BJ  CBJ  CCI   109.11  3.000
 A02  H1BJ  CBJ  CCI   108.24  3.000
 A02  CAZ   CBJ  CCI   113.32  3.000
 A02  H2AZ  CAZ  H1AZ  106.33  3.000
 A02  H2AZ  CAZ  CAS   109.63  3.000
 A02  H1AZ  CAZ  CAS   108.99  3.000
 A02  H2AZ  CAZ  CBJ   109.83  3.000
 A02  H1AZ  CAZ  CBJ   109.53  3.000
 A02  CAS   CAZ  CBJ   112.35  3.000
 A02  H2AS  CAS  H1AS  106.39  3.000
 A02  H2AS  CAS  CAR   109.07  3.000
 A02  H1AS  CAS  CAR   109.42  3.000
 A02  H2AS  CAS  CAZ   109.73  3.000
 A02  H1AS  CAS  CAZ   109.54  3.000
 A02  CAR   CAS  CAZ   112.50  3.000
 A02  H2AR  CAR  H1AR  106.07  3.000
 A02  H2AR  CAR  NAC   113.50  3.000
 A02  H1AR  CAR  NAC   108.18  3.000
 A02  H2AR  CAR  CAS   108.86  3.000
 A02  H1AR  CAR  CAS   108.89  3.000
 A02  NAC   CAR  CAS   111.13  3.000
 A02  H2AC  NAC  H1AC  105.52  3.000
 A02  H2AC  NAC  CAR   109.19  3.000
 A02  H1AC  NAC  CAR   109.47  3.000
 A02  NBT   CCA  CBH   114.10  3.000
 A02  NBT   CCA  OAJ   123.06  3.000
 A02  CBH   CCA  OAJ   122.83  3.000
 A02  H2BH  CBH  H1BH  105.52  3.000
 A02  H2BH  CBH  CAY   110.29  3.000
 A02  H1BH  CBH  CAY   109.92  3.000
 A02  H2BH  CBH  CCA   109.18  3.000
 A02  H1BH  CBH  CCA   107.70  3.000
 A02  CAY   CBH  CCA   113.87  3.000
 A02  H2AY  CAY  H1AY  106.41  3.000
 A02  H2AY  CAY  CAT   109.41  3.000
 A02  H1AY  CAY  CAT   109.33  3.000
 A02  H2AY  CAY  CBH   109.81  3.000
 A02  H1AY  CAY  CBH   109.89  3.000
 A02  CAT   CAY  CBH   111.84  3.000
 A02  H2AT  CAT  H1AT  106.17  3.000
 A02  H2AT  CAT  CAV   109.54  3.000
 A02  H1AT  CAT  CAV   109.35  3.000
 A02  H2AT  CAT  CAY   109.54  3.000
 A02  H1AT  CAT  CAY   109.54  3.000
 A02  CAV   CAT  CAY   112.51  3.000
 A02  H2AV  CAV  H1AV  106.66  3.000
 A02  H2AV  CAV  CBC   109.29  3.000
 A02  H1AV  CAV  CBC   109.60  3.000
 A02  H2AV  CAV  CAT   109.75  3.000
 A02  H1AV  CAV  CAT   109.50  3.000
 A02  CBC   CAV  CAT   111.90  3.000
 A02  H2BC  CBC  H1BC  106.93  3.000
 A02  H2BC  CBC  NBQ   110.37  3.000
 A02  H1BC  CBC  NBQ   108.61  3.000
 A02  H2BC  CBC  CAV   109.91  3.000
 A02  H1BC  CBC  CAV   109.96  3.000
 A02  NBQ   CBC  CAV   110.97  3.000
 A02  HNBQ  NBQ  CBC   117.48  3.000
 A02  HNBQ  NBQ  CCB   118.53  3.000
 A02  CBC   NBQ  CCB   123.89  3.000
 A02  HNBT  NBT  CCJ   117.03  3.000
 A02  HNBT  NBT  CCA   118.59  3.000
 A02  CCJ   NBT  CCA   124.36  3.000
 A02  HCJ   CCJ  CCD   110.07  3.000
 A02  HCJ   CCJ  CBK   109.11  3.000
 A02  CCD   CCJ  CBK   108.55  3.000
 A02  HCJ   CCJ  NBT   107.57  3.000
 A02  CCD   CCJ  NBT   109.09  3.000
 A02  CBK   CCJ  NBT   112.44  3.000
 A02  H2BK  CBK  H1BK  106.41  3.000
 A02  H2BK  CBK  CBB   110.10  3.000
 A02  H1BK  CBK  CBB   109.85  3.000
 A02  H2BK  CBK  CCJ   108.91  3.000
 A02  H1BK  CBK  CCJ   108.43  3.000
 A02  CBB   CBK  CCJ   112.92  3.000
 A02  H2BB  CBB  H1BB  106.94  3.000
 A02  H2BB  CBB  CBF   109.41  3.000
 A02  H1BB  CBB  CBF   109.35  3.000
 A02  H2BB  CBB  CBK   109.93  3.000
 A02  H1BB  CBB  CBK   109.66  3.000
 A02  CBF   CBB  CBK   111.44  3.000
 A02  H2BF  CBF  H1BF  106.44  3.000
 A02  H2BF  CBF  NBP   111.63  3.000
 A02  H1BF  CBF  NBP   108.72  3.000
 A02  H2BF  CBF  CBB   109.73  3.000
 A02  H1BF  CBF  CBB   109.87  3.000
 A02  NBP   CBF  CBB   110.36  3.000
 A02  HNBP  NBP  CBX   116.37  3.000
 A02  HNBP  NBP  CBF   115.08  3.000
 A02  CBX   NBP  CBF   120.64  3.000
 A02  NAE   CBX  NAB   125.47  3.000
 A02  NAE   CBX  NBP   120.41  3.000
 A02  NAB   CBX  NBP   113.95  3.000
 A02  H2AB  NAB  H1AB  111.69  3.000
 A02  H2AB  NAB  CBX   115.07  3.000
 A02  H1AB  NAB  CBX   117.13  3.000
 A02  H1AE  NAE  CBX   110.40  3.000
 A02  N     CCD  OAM   123.05  3.000
 A02  N     CCD  CCJ   115.38  3.000
 A02  OAM   CCD  CCJ   121.55  3.000
 A02  HN    N    CA    118.12  3.000
 A02  HN    N    CCD   118.63  3.000
 A02  CA    N    CCD   121.45  3.000
 A02  HA    CA   C     110.00  3.000
 A02  HA    CA   CB    109.00  3.000
 A02  C     CA   CB    110.50  1.500
 A02  HA    CA   N     110.00  3.000
 A02  C     CA   N     111.00  2.800
 A02  CB    CA   N     110.40  1.500
 A02  H2B   CB   H1B   106.50  3.000
 A02  H2B   CB   CG    110.25  3.000
 A02  H1B   CB   CG    109.45  3.000
 A02  H2B   CB   CA    109.57  3.000
 A02  H1B   CB   CA    108.07  3.000
 A02  CG    CB   CA    112.78  3.000
 A02  H2G   CG   H1G   106.75  3.000
 A02  H2G   CG   CD    109.76  3.000
 A02  H1G   CG   CD    108.96  3.000
 A02  H2G   CG   CB    109.05  3.000
 A02  H1G   CG   CB    110.56  3.000
 A02  CD    CG   CB    111.64  3.000
 A02  H2D   CD   H1D   106.55  3.000
 A02  H2D   CD   NE    108.65  3.000
 A02  H1D   CD   NE    111.78  3.000
 A02  H2D   CD   CG    109.91  3.000
 A02  H1D   CD   CG    109.78  3.000
 A02  NE    CD   CG    110.10  3.000
 A02  HNE   NE   CZ    114.96  3.000
 A02  HNE   NE   CD    114.53  3.000
 A02  CZ    NE   CD    120.61  3.000
 A02  NH2   CZ   NH1   125.99  3.000
 A02  NH2   CZ   NE    120.85  3.000
 A02  NH1   CZ   NE    113.15  3.000
 A02  H2H1  NH1  H1H1  111.61  3.000
 A02  H2H1  NH1  CZ    115.12  3.000
 A02  H1H1  NH1  CZ    116.08  3.000
 A02  H1H2  NH2  CZ    110.46  3.000
 A02  NAF   C    O     123.91  3.000
 A02  NAF   C    CA    114.36  3.000
 A02  O     C    CA    120.80  1.700
 A02  H2AF  NAF  H1AF  117.26  3.000
 A02  H2AF  NAF  C     120.71  3.000
 A02  H1AF  NAF  C     122.03  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
 A02  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 A02  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 A02  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 A02  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 A02  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 A02  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 A02  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 A02  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 A02  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 A02  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 A02  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 A02  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 A02  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 A02  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 A02  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 A02  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 A02  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 A02  CONST_18  CCN   N9   C4   N3      0.00   0.0  0
 A02  CONST_19  CCN   N9   C4   C5    180.00   0.0  0
 A02  CONST_20  CCN   N9   C8   N7    180.00   0.0  0
 A02  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 A02  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 A02  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 A02  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 A02  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 A02  CONST_26  H1N6  N6   C6   N1      0.00   0.0  0
 A02  CONST_27  H2N6  N6   C6   N1    180.00   0.0  0
 A02  CONST_28  CBD   NBR  CCC  CCM   180.00   0.0  0
 A02  CONST_29  HNBR  NBR  CCC  CCM     0.00   0.0  0
 A02  CONST_30  CBD   NBR  CCC  OAL     0.00   0.0  0
 A02  CONST_31  CCI   NBS  CBZ  OAI     0.00   0.0  0
 A02  CONST_32  CCI   NBS  CBZ  CBG   180.00   0.0  0
 A02  CONST_33  CBC   NBQ  CCB  CCI   180.00   0.0  0
 A02  CONST_34  CBC   NBQ  CCB  OAK     0.00   0.0  0
 A02  CONST_35  CCJ   NBT  CCA  OAJ     0.00   0.0  0
 A02  CONST_36  CCJ   NBT  CCA  CBH   180.00   0.0  0
 A02  CONST_37  CA    N    CCD  CCJ   180.00   0.0  0
 A02  CONST_38  CA    N    CCD  OAM     0.00   0.0  0
 A02  CONST_39  NAB   CBX  NBP  CBF   180.00   0.0  0
 A02  CONST_40  NAE   CBX  NBP  CBF     0.00   0.0  0
 A02  CONST_41  NH1   CZ   NE   CD    180.00   0.0  0
 A02  CONST_42  NH2   CZ   NE   CD      0.00   0.0  0
 A02  CONST_43  HNBS  NBS  CBZ  OAI   180.00   0.0  0
 A02  CONST_44  HNBQ  NBQ  CCB  CCI     0.00   0.0  0
 A02  CONST_45  HNBT  NBT  CCA  OAJ   180.00   0.0  0
 A02  CONST_46  HN    N    CCD  CCJ     0.00   0.0  0
 A02  CONST_47  H1AF  NAF  C    CA      0.00   0.0  0
 A02  CONST_48  H2AF  NAF  C    CA    180.00   0.0  0
 A02  CONST_51  H1AE  NAE  CBX  NBP   180.00   0.0  0
 A02  CONST_55  H1H2  NH2  CZ   NE    180.00   0.0  0
 A02  Var_01    CAW   CBD  NBR  CCC   174.73  30.0  2
 A02  Var_02    CAU   CAX  CBG  CBZ  -179.34  30.0  3
 A02  Var_03    CAX   CBG  CBZ  OAI    57.32  30.0  3
 A02  Var_04    CAW   CAU  CAX  CBG   179.97  30.0  3
 A02  Var_05    CBD   CAW  CAU  CAX   179.74  30.0  3
 A02  Var_06    NBR   CBD  CAW  CAU   179.67  30.0  3
 A02  Var_07    CAS   CAZ  CBJ  CCI   178.75  30.0  3
 A02  Var_08    CAV   CBC  NBQ  CCB   153.31  30.0  2
 A02  Var_09    CAR   CAS  CAZ  CBJ   178.08  30.0  3
 A02  Var_10    NAC   CAR  CAS  CAZ  -178.82  30.0  3
 A02  Var_11    CAT   CAY  CBH  CCA  -179.45  30.0  3
 A02  Var_12    CAY   CBH  CCA  OAJ   -13.69  30.0  3
 A02  Var_13    CAV   CAT  CAY  CBH  -178.61  30.0  3
 A02  Var_14    CBC   CAV  CAT  CAY  -178.94  30.0  3
 A02  Var_15    NBQ   CBC  CAV  CAT  -179.49  30.0  3
 A02  Var_16    CBF   CBB  CBK  CCJ   179.07  30.0  3
 A02  Var_17    NBP   CBF  CBB  CBK   178.73  30.0  3
 A02  Var_18    CBX   NBP  CBF  CBB   173.16  30.0  3
 A02  Var_19    CD    CG   CB   CA    174.30  30.0  3
 A02  Var_20    NE    CD   CG   CB   -179.99  30.0  3
 A02  Var_21    CZ    NE   CD   CG   -171.83  30.0  3
 A02  Var_22    H1AC  NAC  CAR  CAS   177.39  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
 A02  chir_01  CCK  OAN  CCL  CCM  negativ
 A02  chir_02  CCL  OAO  CCN  CCK  negativ
 A02  chir_03  CCM  OBV  CCK  CCC  negativ
 A02  chir_04  CCN  OBV  N9   CCL  negativ
 A02  chir_05  CCI  NBS  CCB  CBJ  negativ
 A02  chir_06  CCJ  NBT  CBK  CCD  positiv
 A02  chir_07  CA   N    C    CB   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
 A02  plan-1   OAL   0.020
 A02  plan-1   CCC   0.020
 A02  plan-1   CCM   0.020
 A02  plan-1   CBD   0.020
 A02  plan-1   NBR   0.020
 A02  plan-1   HNBR  0.020
 A02  plan-2   CBF   0.020
 A02  plan-2   NBP   0.020
 A02  plan-2   CBX   0.020
 A02  plan-2   NAB   0.020
 A02  plan-2   NAE   0.020
 A02  plan-2   HNBP  0.020
 A02  plan-2   H1AB  0.020
 A02  plan-2   H2AB  0.020
 A02  plan-2   H1AE  0.020
 A02  plan-3   CD    0.020
 A02  plan-3   NE    0.020
 A02  plan-3   CZ    0.020
 A02  plan-3   NH1   0.020
 A02  plan-3   NH2   0.020
 A02  plan-3   HNE   0.020
 A02  plan-3   H1H1  0.020
 A02  plan-3   H2H1  0.020
 A02  plan-3   H1H2  0.020
 A02  plan-4   N1    0.020
 A02  plan-4   C2    0.020
 A02  plan-4   N3    0.020
 A02  plan-4   C4    0.020
 A02  plan-4   C5    0.020
 A02  plan-4   C6    0.020
 A02  plan-4   N6    0.020
 A02  plan-4   N7    0.020
 A02  plan-4   C8    0.020
 A02  plan-4   N9    0.020
 A02  plan-4   CCN   0.020
 A02  plan-4   H2    0.020
 A02  plan-4   H8    0.020
 A02  plan-5   CBZ   0.020
 A02  plan-5   OAI   0.020
 A02  plan-5   CBG   0.020
 A02  plan-5   NBS   0.020
 A02  plan-5   CCI   0.020
 A02  plan-5   HNBS  0.020
 A02  plan-6   CCI   0.020
 A02  plan-6   CCB   0.020
 A02  plan-6   OAK   0.020
 A02  plan-6   CBC   0.020
 A02  plan-6   NBQ   0.020
 A02  plan-6   HNBQ  0.020
 A02  plan-7   CCA   0.020
 A02  plan-7   OAJ   0.020
 A02  plan-7   CBH   0.020
 A02  plan-7   NBT   0.020
 A02  plan-7   CCJ   0.020
 A02  plan-7   HNBT  0.020
 A02  plan-8   CCJ   0.020
 A02  plan-8   CCD   0.020
 A02  plan-8   OAM   0.020
 A02  plan-8   N     0.020
 A02  plan-8   CA    0.020
 A02  plan-8   HN    0.020
 A02  plan-9   CA    0.020
 A02  plan-9   C     0.020
 A02  plan-9   O     0.020
 A02  plan-9   NAF   0.020
 A02  plan-9   H1AF  0.020
 A02  plan-9   H2AF  0.020
 A02  plan-10  C6    0.020
 A02  plan-10  N6    0.020
 A02  plan-10  H1N6  0.020
 A02  plan-10  H2N6  0.020

