# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 00:07:23 2020
#   Inital geometry file: a 297 line input string
#   Ligand name: Unknown or not read
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=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
 X9A  X9A  "amino[(3-{(2Z,5S,6S,9R,12S,13R,16R)-5,16-dicarboxy-2-ethylidene-12-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecan-9-yl}propyl)amino]methaniminium"  peptide  118  59  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_X9A
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
 X9A  C1    C  C      0   0.470  -2.6163  -0.5024   3.0777
 X9A  O1    O  O      0  -0.563  -1.4527  -0.6582   3.4605
 X9A  O2    O  OC    -1  -0.613  -3.2469   0.5836   3.0232
 X9A  C2    C  CH1    0  -0.231  -3.3836  -1.8048   2.7007
 X9A  N2    N  NH1    0  -0.622  -2.6332  -2.6147   1.7754
 X9A  C3    C  CH1    0  -0.370  -4.8276  -1.6186   2.1709
 X9A  C     C  C      0   0.543  -4.8268  -1.1335   0.7222
 X9A  O     O  O      0  -0.487  -5.0993  -1.8681  -0.2156
 X9A  C4    C  CH3    0  -0.657  -5.6209  -2.9089   2.3158
 X9A  N     N  NH1    0  -0.641  -4.5045   0.1715   0.5646
 X9A  CA    C  CH1    0  -0.220  -4.0147   0.6634  -0.6960
 X9A  C5    C  C      0   0.626  -2.6083   0.0854  -0.9409
 X9A  O3    O  O      0  -0.463  -2.0811  -0.6213  -0.1010
 X9A  CB    C  CH2    0  -0.449  -3.9937   2.1926  -0.6963
 X9A  CG    C  CH2    0  -0.471  -5.3768   2.7954  -0.4942
 X9A  CD    C  CH2    0  -0.274  -5.3277   4.3115  -0.5738
 X9A  NE    N  NH1    0  -0.637  -6.6570   4.8618  -0.3702
 X9A  CZ    C  C      0   0.829  -6.9397   6.1567  -0.3482
 X9A  NH1   N  NH2    0  -0.817  -5.9780   7.0565  -0.4981
 X9A  NH2   N  NC2    1  -0.823  -8.1960   6.5548  -0.1869
 X9A  N3    N  NH1    0  -0.651  -1.9916   0.4097  -2.0856
 X9A  C21   C  CH1    0  -0.336  -0.6097  -1.4325  -3.1028
 X9A  C11   C  C      0   0.555   0.7539  -2.0813  -2.8810
 X9A  O11   O  O      0  -0.512   1.7738  -1.5143  -3.2548
 X9A  C31   C  CH1    0  -0.109  -0.6342  -0.0291  -2.4056
 X9A  CM2   C  CH3    0  -0.741  -1.8058  -2.3284  -2.8097
 X9A  C7    C  C1     0  -0.250   2.3423   2.6478   0.3868
 X9A  C6    C  C      0   0.104   1.7236   1.4610   0.2741
 X9A  C41   C  C1     0  -0.217   0.2645   0.0848  -1.1993
 X9A  C'    C  CH2    0  -0.544   5.6864   3.6624   2.0296
 X9A  C9    C  CH1    0   0.091   4.6769   3.2747   0.9456
 X9A  C8    C  CH1    0  -0.330   3.2412   3.1317   1.4845
 X9A  C4'   C  CR16   0  -0.274   9.6508   3.7651   0.3594
 X9A  C3'   C  CR16   0  -0.243   8.9119   4.9346   0.4799
 X9A  C2'   C  CR16   0  -0.302   7.6402   4.9028   1.0368
 X9A  C1'   C  CR6    0   0.145   7.0851   3.7070   1.4851
 X9A  C6'   C  CR16   0  -0.304   7.8383   2.5406   1.3630
 X9A  C5'   C  CR16   0  -0.242   9.1095   2.5660   0.8059
 X9A  O9    O  OC2    0  -0.496   4.7096   4.2325  -0.0921
 X9A  CM9   C  CH3    0  -0.403   5.1740   3.7471  -1.3267
 X9A  CM8   C  CH3    0  -0.666   2.6907   4.4321   2.0737
 X9A  CM6   C  CH3    0  -0.773   1.8093   0.3576   1.2869
 X9A  N1    N  NH1    0  -0.633   0.7671  -3.2750  -2.2746
 X9A  CA1   C  CH1    0  -0.226   1.9727  -4.0460  -2.0381
 X9A  CC    C  C      0   0.424   2.8327  -4.1544  -3.3376
 X9A  O4    O  O      0  -0.611   2.1943  -4.3477  -4.3857
 X9A  CB1   C  CH2    0  -0.428   2.7306  -3.6014  -0.7830
 X9A  CG1   C  CH2    0  -0.584   2.2417  -4.2773   0.5056
 X9A  CD1   C  C      0   0.533   0.8064  -3.9140   0.8059
 X9A  OE1   O  O      0  -0.439   0.4818  -2.7556   0.9971
 X9A  OXT   O  OC    -1  -0.596   4.0698  -4.1207  -3.2072
 X9A  N4    N  NT     0  -0.533  -0.1397  -4.8979   0.7850
 X9A  CM    C  CH3    0  -0.554   0.1641  -6.3215   0.8141
 X9A  CA2   C  C      0   0.141  -1.4862  -4.4639   0.8235
 X9A  CE    C  C      0   0.510  -1.9552  -3.7292   2.0510
 X9A  O5    O  O      0  -0.509  -1.7872  -4.2209   3.1610
 X9A  CB2   C  C1     0  -0.248  -2.3663  -4.7978  -0.1214
 X9A  CG2   C  CH3    0  -0.730  -2.1116  -5.6368  -1.3284
 X9A  H2    H  HCH1   0   0.252  -3.4665  -2.3697   3.6347
 X9A  HN22  H  HNH1   0   0.444  -2.4158  -2.1638   0.8943
 X9A  H3    H  HCH1   0   0.257  -5.2946  -0.8472   2.7886
 X9A  H41   H  HCH3   0   0.226  -5.6746  -3.1938   3.3675
 X9A  H42   H  HCH3   0   0.229  -6.6427  -2.8006   1.9517
 X9A  H43   H  HCH3   0   0.228  -5.1570  -3.7312   1.7713
 X9A  H     H  HNH1   0   0.407  -4.0937   0.5881   1.4075
 X9A  HA    H  HCH1   0   0.274  -4.6714   0.3204  -1.5012
 X9A  HB2   H  HCH2   0   0.244  -3.3116   2.5488   0.0826
 X9A  HB3   H  HCH2   0   0.248  -3.5855   2.5436  -1.6468
 X9A  HG2   H  HCH2   0   0.247  -6.0574   2.4111  -1.2598
 X9A  HG3   H  HCH2   0   0.253  -5.7814   2.4982   0.4759
 X9A  HD2   H  HCH2   0   0.258  -4.6477   4.6949   0.1922
 X9A  HD3   H  HCH2   0   0.259  -4.9402   4.6216  -1.5487
 X9A  HE    H  HNH1   0   0.427  -7.4259   4.2163  -0.2818
 X9A  HH11  H  HNH2   0   0.447  -5.0123   6.7943  -0.5961
 X9A  HH12  H  HNH2   0   0.434  -6.1783   8.0411  -0.4556
 X9A  HH21  H  HNC2   0   0.431  -8.4302   7.5308  -0.1254
 X9A  HH22  H  HNC2   0   0.432  -8.9357   5.8931  -0.0241
 X9A  HN32  H  HNH1   0   0.398  -2.4872   0.9329  -2.7891
 X9A  H21   H  HCH1   0   0.266  -0.6364  -1.2331  -4.1788
 X9A  H31   H  HCH1   0   0.270  -0.2801   0.6935  -3.1415
 X9A  HM21  H  HCH3   0   0.251  -1.8918  -2.6116  -1.7610
 X9A  HM22  H  HCH3   0   0.251  -2.7348  -1.8330  -3.0865
 X9A  HM23  H  HCH3   0   0.244  -1.7467  -3.2345  -3.4146
 X9A  H7    H  H      0   0.229   2.1883   3.3660  -0.4163
 X9A  H5    H  H      0   0.219   0.7862   2.0691  -1.5864
 X9A  H4    H  H      0   0.307   0.3564  -0.7800  -0.5562
 X9A  H'1   H  HCH2   0   0.250   5.4207   4.6357   2.4485
 X9A  H'2   H  HCH2   0   0.245   5.6194   2.9352   2.8436
 X9A  H9    H  HCH1   0   0.227   4.9696   2.2899   0.5554
 X9A  H8    H  HCH1   0   0.242   3.2897   2.3884   2.2857
 X9A  H2'   H  HCR6   0   0.240   7.0724   5.8210   1.1281
 X9A  H6'   H  HCR6   0   0.244   7.4255   1.5987   1.7067
 X9A  H5'   H  HCR6   0   0.251   9.6786   1.6490   0.7200
 X9A  HM91  H  HCH3   0   0.226   5.1386   4.5691  -2.0418
 X9A  HM92  H  HCH3   0   0.210   6.2070   3.3876  -1.2696
 X9A  HM93  H  HCH3   0   0.205   4.5496   2.9323  -1.7104
 X9A  HM81  H  HCH3   0   0.223   2.6649   5.2287   1.3292
 X9A  HM82  H  HCH3   0   0.234   1.6716   4.2827   2.4320
 X9A  HM83  H  HCH3   0   0.233   3.2820   4.7805   2.9211
 X9A  HM61  H  HCH3   0   0.268   0.8159   0.0281   1.5976
 X9A  HM62  H  HCH3   0   0.241   2.2989  -0.5252   0.8708
 X9A  HM63  H  HCH3   0   0.235   2.3646   0.6529   2.1743
 X9A  H1    H  HNH1   0   0.405  -0.1061  -3.6476  -1.9466
 X9A  HA1   H  HCH1   0   0.243   1.6259  -5.0742  -1.8690
 X9A  HB21  H  HCH2   0   0.244   3.7823  -3.8536  -0.9072
 X9A  HB31  H  HCH2   0   0.243   2.6774  -2.5162  -0.6767
 X9A  HG21  H  HCH2   0   0.254   2.3971  -5.3525   0.4194
 X9A  HG31  H  HCH2   0   0.271   2.8527  -3.9346   1.3446
 X9A  HM1   H  HCH3   0   0.263   0.8971  -6.5508   1.5862
 X9A  HM2   H  HCH3   0   0.268  -0.7454  -6.8640   1.0565
 X9A  HM3   H  HCH3   0   0.240   0.5352  -6.6971  -0.1403
 X9A  HB    H  H      0   0.262  -3.3855  -4.4507   0.0083
 X9A  HG1   H  HCH3   0   0.266  -2.5351  -6.6359  -1.2000
 X9A  HG22  H  HCH3   0   0.257  -2.5976  -5.2030  -2.2028
 X9A  HG32  H  HCH3   0   0.231  -1.0531  -5.7624  -1.5530
 X9A  C51   C  C1     0  -0.296   0.8951   1.2235  -0.9094
 X9A  H4'   H  HCR6   0   0.251  10.6420   3.7876  -0.0753
 X9A  H3'   H  HCR6   0   0.250   9.3266   5.8754   0.1403

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
 X9A  C1   O1    deloc     1.235  0.020  1.235
 X9A  C1   O2    deloc     1.257  0.020  1.257
 X9A  C1   C2    single    1.558  0.020  1.558
 X9A  C2   N2    single    1.441  0.020  1.441
 X9A  C2   C3    single    1.549  0.020  1.549
 X9A  C2   H2    single    0.970  0.020  1.090
 X9A  N2   HN22  single    0.860  0.020  1.020
 X9A  C3   C     single    1.528  0.020  1.528
 X9A  C3   C4    single    1.522  0.020  1.522
 X9A  C3   H3    single    0.970  0.020  1.090
 X9A  C    O     double    1.231  0.020  1.231
 X9A  C4   H41   single    0.970  0.020  1.090
 X9A  C4   H42   single    0.970  0.020  1.090
 X9A  C4   H43   single    0.970  0.020  1.090
 X9A  N    CA    single    1.458  0.019  1.458
 X9A  N    H     single    0.860  0.020  0.860
 X9A  CA   C5    single    1.540  0.020  1.540
 X9A  CA   CB    single    1.521  0.033  1.521
 X9A  CA   HA    single    0.970  0.020  0.970
 X9A  C5   O3    double    1.218  0.020  1.218
 X9A  CB   CG    single    1.522  0.020  1.522
 X9A  CB   HB2   single    0.970  0.020  1.090
 X9A  CB   HB3   single    0.970  0.020  1.090
 X9A  CG   CD    single    1.519  0.020  1.519
 X9A  CG   HG2   single    0.970  0.020  1.090
 X9A  CG   HG3   single    0.970  0.020  1.090
 X9A  CD   NE    single    1.453  0.020  1.453
 X9A  CD   HD2   single    0.970  0.020  1.090
 X9A  CD   HD3   single    0.970  0.020  1.090
 X9A  NE   CZ    single    1.326  0.020  1.326
 X9A  NE   HE    single    0.860  0.020  1.020
 X9A  CZ   NH1   single    1.325  0.020  1.325
 X9A  CZ   NH2   double    1.328  0.020  1.328
 X9A  NH1  HH11  single    0.860  0.020  1.020
 X9A  NH1  HH12  single    0.860  0.020  1.020
 X9A  NH2  HH21  single    0.860  0.020  1.020
 X9A  NH2  HH22  single    0.860  0.020  1.020
 X9A  N3   C31   single    1.462  0.020  1.462
 X9A  N3   HN32  single    0.860  0.020  1.020
 X9A  C21  C11   single    1.526  0.020  1.526
 X9A  C21  C31   single    1.567  0.020  1.567
 X9A  C21  CM2   single    1.523  0.020  1.523
 X9A  C21  H21   single    0.970  0.020  1.090
 X9A  C11  O11   double    1.225  0.020  1.225
 X9A  C31  C41   single    1.509  0.020  1.509
 X9A  C31  H31   single    0.970  0.020  1.090
 X9A  CM2  HM21  single    0.970  0.020  1.090
 X9A  CM2  HM22  single    0.970  0.020  1.090
 X9A  CM2  HM23  single    0.970  0.020  1.090
 X9A  C7   C6    double    1.343  0.020  1.343
 X9A  C7   C8    single    1.499  0.020  1.499
 X9A  C7   H7    single    0.930  0.020  1.080
 X9A  C6   C51   single    1.464  0.020  1.464
 X9A  C6   CM6   single    1.500  0.020  1.500
 X9A  C51  C41   double    1.334  0.020  1.334
 X9A  C51  H5    single    0.930  0.020  1.080
 X9A  C41  H4    single    0.930  0.020  1.080
 X9A  C'   C9    single    1.531  0.020  1.531
 X9A  C'   C1'   single    1.502  0.020  1.502
 X9A  C'   H'1   single    0.970  0.020  1.090
 X9A  C'   H'2   single    0.970  0.020  1.090
 X9A  C9   C8    single    1.540  0.020  1.540
 X9A  C9   O9    single    1.413  0.020  1.413
 X9A  C9   H9    single    0.970  0.020  1.090
 X9A  C8   CM8   single    1.530  0.020  1.530
 X9A  C8   H8    single    0.970  0.020  1.090
 X9A  C4'  C3'   aromatic  1.389  0.020  1.389
 X9A  C4'  C5'   aromatic  1.389  0.020  1.389
 X9A  C4'  H4'   single    0.930  0.020  1.080
 X9A  C3'  C2'   aromatic  1.389  0.020  1.389
 X9A  C3'  H3'   aromatic  0.930  0.020  1.080
 X9A  C2'  C1'   aromatic  1.392  0.020  1.392
 X9A  C2'  H2'   single    0.930  0.020  1.080
 X9A  C1'  C6'   aromatic  1.394  0.020  1.394
 X9A  C6'  C5'   aromatic  1.388  0.020  1.388
 X9A  C6'  H6'   aromatic  0.930  0.020  1.080
 X9A  C5'  H5'   single    0.930  0.020  1.080
 X9A  O9   CM9   aromatic  1.406  0.020  1.406
 X9A  CM9  HM91  aromatic  0.970  0.020  1.090
 X9A  CM9  HM92  single    0.970  0.020  1.090
 X9A  CM9  HM93  single    0.970  0.020  1.090
 X9A  CM8  HM81  single    0.970  0.020  1.090
 X9A  CM8  HM82  single    0.970  0.020  1.090
 X9A  CM8  HM83  single    0.970  0.020  1.090
 X9A  CM6  HM61  single    0.970  0.020  1.090
 X9A  CM6  HM62  single    0.970  0.020  1.090
 X9A  CM6  HM63  single    0.970  0.020  1.090
 X9A  N1   CA1   single    1.450  0.020  1.450
 X9A  N1   H1    single    0.860  0.020  1.020
 X9A  CA1  CC    single    1.562  0.020  1.562
 X9A  CA1  CB1   single    1.532  0.020  1.532
 X9A  CA1  HA1   single    0.970  0.020  1.090
 X9A  CC   O4    deloc     1.242  0.020  1.242
 X9A  CC   OXT   deloc     1.244  0.020  1.244
 X9A  CB1  CG1   single    1.535  0.020  1.535
 X9A  CB1  HB21  single    0.970  0.020  1.090
 X9A  CB1  HB31  single    0.970  0.020  1.090
 X9A  CG1  CD1   single    1.511  0.020  1.511
 X9A  CG1  HG21  single    0.970  0.020  1.090
 X9A  CG1  HG31  single    0.970  0.020  1.090
 X9A  CD1  OE1   double    1.218  0.020  1.218
 X9A  N4   CM    single    1.456  0.020  1.456
 X9A  N4   CA2   single    1.415  0.020  1.415
 X9A  CM   HM1   single    0.970  0.020  1.090
 X9A  CM   HM2   single    0.970  0.020  1.090
 X9A  CM   HM3   single    0.970  0.020  1.090
 X9A  CA2  CE    single    1.506  0.020  1.506
 X9A  CA2  CB2   double    1.334  0.020  1.334
 X9A  CE   O5    double    1.226  0.020  1.226
 X9A  CB2  CG2   single    1.492  0.020  1.492
 X9A  CB2  HB    single    0.930  0.020  1.080
 X9A  CG2  HG1   single    0.970  0.020  1.090
 X9A  CG2  HG22  single    0.970  0.020  1.090
 X9A  CG2  HG32  single    0.970  0.020  1.090
 X9A  N2   CE    single    1.333  0.020  1.333
 X9A  C    N     single    1.353  0.020  1.353
 X9A  C5   N3    single    1.340  0.020  1.340
 X9A  C11  N1    single    1.339  0.020  1.339
 X9A  CD1  N4    single    1.365  0.020  1.365

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
 X9A  C2    C1   O2    117.69  3.000
 X9A  C2    C1   O1    115.70  3.000
 X9A  O2    C1   O1    126.53  3.000
 X9A  H2    C2   C3    106.45  3.000
 X9A  H2    C2   N2    107.30  3.000
 X9A  C3    C2   N2    109.47  3.000
 X9A  H2    C2   C1    105.20  3.000
 X9A  C3    C2   C1    116.19  3.000
 X9A  N2    C2   C1    111.65  3.000
 X9A  HN22  N2   CE    116.27  3.000
 X9A  CE    N2   C2    127.02  3.000
 X9A  HN22  N2   C2    114.84  3.000
 X9A  H3    C3   C4    108.78  3.000
 X9A  H3    C3   C     108.18  3.000
 X9A  C4    C3   C     111.09  3.000
 X9A  H3    C3   C2    106.84  3.000
 X9A  C4    C3   C2    110.58  3.000
 X9A  C     C3   C2    111.22  3.000
 X9A  N     C    O     122.91  3.000
 X9A  N     C    C3    114.63  3.000
 X9A  O     C    C3    122.46  3.000
 X9A  H43   C4   H42   107.88  3.000
 X9A  H43   C4   H41   107.79  3.000
 X9A  H42   C4   H41   107.56  3.000
 X9A  H43   C4   C3    111.73  3.000
 X9A  H42   C4   C3    111.88  3.000
 X9A  H41   C4   C3    109.81  3.000
 X9A  H     N    CA    114.00  3.000
 X9A  H     N    C     113.02  3.000
 X9A  CA    N    C     111.00  2.800
 X9A  HA    CA   CB    109.00  3.000
 X9A  HA    CA   C5    108.26  3.000
 X9A  CB    CA   C5    111.27  3.000
 X9A  HA    CA   N     110.00  3.000
 X9A  CB    CA   N     110.40  1.500
 X9A  C5    CA   N     108.77  3.000
 X9A  N3    C5   O3    122.03  3.000
 X9A  N3    C5   CA    117.73  3.000
 X9A  O3    C5   CA    120.23  3.000
 X9A  HB3   CB   HB2   106.36  3.000
 X9A  HB3   CB   CG    109.14  3.000
 X9A  HB2   CB   CG    110.04  3.000
 X9A  HB3   CB   CA    109.06  3.000
 X9A  HB2   CB   CA    109.49  3.000
 X9A  CG    CB   CA    112.55  3.000
 X9A  HG3   CG   HG2   107.19  3.000
 X9A  HG3   CG   CD    109.27  3.000
 X9A  HG2   CG   CD    109.52  3.000
 X9A  HG3   CG   CB    110.29  3.000
 X9A  HG2   CG   CB    109.46  3.000
 X9A  CD    CG   CB    111.03  3.000
 X9A  HD3   CD   HD2   107.73  3.000
 X9A  HD3   CD   NE    109.97  3.000
 X9A  HD2   CD   NE    109.75  3.000
 X9A  HD3   CD   CG    109.94  3.000
 X9A  HD2   CD   CG    109.47  3.000
 X9A  NE    CD   CG    109.94  3.000
 X9A  HE    NE   CZ    117.48  3.000
 X9A  HE    NE   CD    117.89  3.000
 X9A  CZ    NE   CD    124.57  3.000
 X9A  NH2   CZ   NH1   119.78  3.000
 X9A  NH2   CZ   NE    119.78  3.000
 X9A  NH1   CZ   NE    120.43  3.000
 X9A  HH12  NH1  HH11  116.79  3.000
 X9A  HH12  NH1  CZ    121.02  3.000
 X9A  HH11  NH1  CZ    122.06  3.000
 X9A  HH22  NH2  HH21  117.22  3.000
 X9A  HH22  NH2  CZ    121.22  3.000
 X9A  HH21  NH2  CZ    121.26  3.000
 X9A  HN32  N3   C31   117.39  3.000
 X9A  HN32  N3   C5    119.73  3.000
 X9A  C31   N3   C5    122.79  3.000
 X9A  H21   C21  CM2   106.09  3.000
 X9A  H21   C21  C31   105.89  3.000
 X9A  CM2   C21  C31   115.40  3.000
 X9A  H21   C21  C11   104.01  3.000
 X9A  CM2   C21  C11   115.07  3.000
 X9A  C31   C21  C11   109.27  3.000
 X9A  N1    C11  O11   122.86  3.000
 X9A  N1    C11  C21   116.97  3.000
 X9A  O11   C11  C21   120.17  3.000
 X9A  H31   C31  C41   107.23  3.000
 X9A  H31   C31  C21   106.74  3.000
 X9A  C41   C31  C21   114.46  3.000
 X9A  H31   C31  N3    104.49  3.000
 X9A  C41   C31  N3    110.82  3.000
 X9A  C21   C31  N3    112.37  3.000
 X9A  HM23  CM2  HM22  106.45  3.000
 X9A  HM23  CM2  HM21  108.78  3.000
 X9A  HM22  CM2  HM21  107.19  3.000
 X9A  HM23  CM2  C21   109.84  3.000
 X9A  HM22  CM2  C21   110.71  3.000
 X9A  HM21  CM2  C21   113.59  3.000
 X9A  H7    C7   C8    114.34  3.000
 X9A  H7    C7   C6    117.13  3.000
 X9A  C8    C7   C6    128.53  3.000
 X9A  CM6   C6   C51   117.31  3.000
 X9A  CM6   C6   C7    124.54  3.000
 X9A  C51   C6   C7    118.15  3.000
 X9A  H4    C41  C51   120.88  3.000
 X9A  H4    C41  C31   117.76  3.000
 X9A  C51   C41  C31   121.33  3.000
 X9A  H'2   C'   H'1   106.99  3.000
 X9A  H'2   C'   C1'   110.28  3.000
 X9A  H'1   C'   C1'   109.82  3.000
 X9A  H'2   C'   C9    108.56  3.000
 X9A  H'1   C'   C9    109.68  3.000
 X9A  C1'   C'   C9    111.40  3.000
 X9A  H9    C9   O9    109.92  3.000
 X9A  H9    C9   C8    106.82  3.000
 X9A  O9    C9   C8    109.97  3.000
 X9A  H9    C9   C'    107.62  3.000
 X9A  O9    C9   C'    109.46  3.000
 X9A  C8    C9   C'    112.98  3.000
 X9A  H8    C8   CM8   108.14  3.000
 X9A  H8    C8   C9    106.14  3.000
 X9A  CM8   C8   C9    113.03  3.000
 X9A  H8    C8   C7    110.10  3.000
 X9A  CM8   C8   C7    109.91  3.000
 X9A  C9    C8   C7    109.44  3.000
 X9A  H4'   C4'  C5'   120.25  3.000
 X9A  H4'   C4'  C3'   120.30  3.000
 X9A  C5'   C4'  C3'   119.45  3.000
 X9A  H3'   C3'  C2'   119.76  3.000
 X9A  H3'   C3'  C4'   120.05  3.000
 X9A  C2'   C3'  C4'   120.18  3.000
 X9A  H2'   C2'  C1'   119.46  3.000
 X9A  H2'   C2'  C3'   119.62  3.000
 X9A  C1'   C2'  C3'   120.92  3.000
 X9A  C6'   C1'  C2'   118.36  3.000
 X9A  C6'   C1'  C'    120.68  3.000
 X9A  C2'   C1'  C'    120.90  3.000
 X9A  H6'   C6'  C5'   119.46  3.000
 X9A  H6'   C6'  C1'   119.57  3.000
 X9A  C5'   C6'  C1'   120.97  3.000
 X9A  H5'   C5'  C6'   119.85  3.000
 X9A  H5'   C5'  C4'   120.04  3.000
 X9A  C6'   C5'  C4'   120.11  3.000
 X9A  CM9   O9   C9    114.75  3.000
 X9A  HM93  CM9  HM92  108.16  3.000
 X9A  HM93  CM9  HM91  108.21  3.000
 X9A  HM92  CM9  HM91  108.20  3.000
 X9A  HM93  CM9  O9    112.09  3.000
 X9A  HM92  CM9  O9    112.29  3.000
 X9A  HM91  CM9  O9    107.76  3.000
 X9A  HM83  CM8  HM82  107.17  3.000
 X9A  HM83  CM8  HM81  108.05  3.000
 X9A  HM82  CM8  HM81  107.60  3.000
 X9A  HM83  CM8  C8    112.06  3.000
 X9A  HM82  CM8  C8    110.26  3.000
 X9A  HM81  CM8  C8    111.50  3.000
 X9A  HM63  CM6  HM62  107.55  3.000
 X9A  HM63  CM6  HM61  108.32  3.000
 X9A  HM62  CM6  HM61  105.81  3.000
 X9A  HM63  CM6  C6    112.35  3.000
 X9A  HM62  CM6  C6    111.29  3.000
 X9A  HM61  CM6  C6    111.23  3.000
 X9A  H1    N1   CA1   118.17  3.000
 X9A  H1    N1   C11   118.04  3.000
 X9A  CA1   N1   C11   123.77  3.000
 X9A  HA1   CA1  CB1   107.57  3.000
 X9A  HA1   CA1  CC    103.70  3.000
 X9A  CB1   CA1  CC    115.42  3.000
 X9A  HA1   CA1  N1    105.09  3.000
 X9A  CB1   CA1  N1    112.99  3.000
 X9A  CC    CA1  N1    111.03  3.000
 X9A  OXT   CC   O4    127.12  3.000
 X9A  OXT   CC   CA1   117.28  3.000
 X9A  O4    CC   CA1   115.45  3.000
 X9A  HB31  CB1  HB21  106.77  3.000
 X9A  HB31  CB1  CG1   109.90  3.000
 X9A  HB21  CB1  CG1   107.54  3.000
 X9A  HB31  CB1  CA1   110.13  3.000
 X9A  HB21  CB1  CA1   108.50  3.000
 X9A  CG1   CB1  CA1   113.72  3.000
 X9A  HG31  CG1  HG21  106.88  3.000
 X9A  HG31  CG1  CD1   107.65  3.000
 X9A  HG21  CG1  CD1   112.86  3.000
 X9A  HG31  CG1  CB1   109.17  3.000
 X9A  HG21  CG1  CB1   108.82  3.000
 X9A  CD1   CG1  CB1   111.32  3.000
 X9A  N4    CD1  OE1   120.21  3.000
 X9A  N4    CD1  CG1   118.82  3.000
 X9A  OE1   CD1  CG1   120.87  3.000
 X9A  CA2   N4   CM    119.85  3.000
 X9A  CA2   N4   CD1   115.97  3.000
 X9A  CM    N4   CD1   124.05  3.000
 X9A  HM3   CM   HM2   107.95  3.000
 X9A  HM3   CM   HM1   108.60  3.000
 X9A  HM2   CM   HM1   107.47  3.000
 X9A  HM3   CM   N4    112.97  3.000
 X9A  HM2   CM   N4    108.54  3.000
 X9A  HM1   CM   N4    111.13  3.000
 X9A  CB2   CA2  CE    119.62  3.000
 X9A  CB2   CA2  N4    122.13  3.000
 X9A  CE    CA2  N4    117.92  3.000
 X9A  O5    CE   CA2   120.00  3.000
 X9A  O5    CE   N2    126.32  3.000
 X9A  CA2   CE   N2    113.44  3.000
 X9A  HB    CB2  CG2   115.92  3.000
 X9A  HB    CB2  CA2   117.09  3.000
 X9A  CG2   CB2  CA2   126.96  3.000
 X9A  HG32  CG2  HG22  108.28  3.000
 X9A  HG32  CG2  HG1   107.18  3.000
 X9A  HG22  CG2  HG1   106.57  3.000
 X9A  HG32  CG2  CB2   113.43  3.000
 X9A  HG22  CG2  CB2   110.43  3.000
 X9A  HG1   CG2  CB2   110.67  3.000
 X9A  H5    C51  C41   118.74  3.000
 X9A  H5    C51  C6    115.68  3.000
 X9A  C41   C51  C6    125.58  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
 X9A  CONST_01  C1'   C2'  C3'  C4'     0.00   0.0  0
 X9A  CONST_02  C1'   C6'  C5'  C4'     0.00   0.0  0
 X9A  CONST_03  C6'   C5'  C4'  C3'     0.00   0.0  0
 X9A  CONST_04  C6'   C1'  C2'  C3'     0.00   0.0  0
 X9A  CONST_05  C5'   C4'  C3'  C2'     0.00   0.0  0
 X9A  CONST_06  C5'   C6'  C1'  C2'     0.00   0.0  0
 X9A  CONST_07  CA2   CE   N2   C2    180.00   0.0  0
 X9A  CONST_10  C31   N3   C5   CA    180.00   0.0  0
 X9A  CONST_11  CA1   N1   C11  C21   180.00   0.0  0
 X9A  CONST_12  CA2   N4   CD1  CG1   180.00   0.0  0
 X9A  CONST_13  C3'   C2'  C1'  C'    180.00   0.0  0
 X9A  CONST_14  C5'   C6'  C1'  C'    180.00   0.0  0
 X9A  CONST_15  O5    CE   N2   C2      0.00   0.0  0
 X9A  CONST_17  C31   N3   C5   O3      0.00   0.0  0
 X9A  CONST_18  CA1   N1   C11  O11     0.00   0.0  0
 X9A  CONST_20  CA2   N4   CD1  OE1     0.00   0.0  0
 X9A  CONST_21  H6'   C6'  C5'  C4'   180.00   0.0  0
 X9A  CONST_22  H3'   C3'  C2'  C1'   180.00   0.0  0
 X9A  CONST_23  H2'   C2'  C3'  C4'   180.00   0.0  0
 X9A  CONST_24  H5'   C5'  C4'  C3'   180.00   0.0  0
 X9A  CONST_25  H4'   C4'  C3'  C2'   180.00   0.0  0
 X9A  CONST_26  H     N    C    C3      0.00   0.0  0
 X9A  CONST_27  HN32  N3   C5   CA      0.00   0.0  0
 X9A  CONST_28  H1    N1   C11  C21     0.00   0.0  0
 X9A  CONST_30  CM    N4   CD1  OE1   180.00   0.0  0
 X9A  CONST_31  NH1   CZ   NE   CD      0.00   0.0  0
 X9A  CONST_32  NH2   CZ   NE   CD    180.00   0.0  0
 X9A  CONST_33  HH11  NH1  CZ   NE      0.00   0.0  0
 X9A  CONST_34  HH12  NH1  CZ   NE    180.00   0.0  0
 X9A  CONST_35  HH21  NH2  CZ   NE    180.00   0.0  0
 X9A  CONST_36  HH22  NH2  CZ   NE      0.00   0.0  0
 X9A  CONST_37  HE    NE   CZ   NH1   180.00   0.0  0
 X9A  Var_01    CD1   CG1  CB1  CA1   -63.26  30.0  1
 X9A  Var_02    N4    CD1  CG1  CB1   115.39  30.0  1
 X9A  Var_03    CE    CA2  N4   CD1   -63.59  30.0  1
 X9A  Var_04    CG2   CB2  CA2  N4     -0.28   0.0  2
 X9A  Var_05    C2'   C1'  C'   C9     94.66  30.0  2
 X9A  Var_06    HM1   CM   N4   CD1    46.97  30.0  3
 X9A  Var_07    C6    C51  C41  C31   176.24   0.0  2
 X9A  Var_08    CD    CG   CB   CA   -176.99  30.0  3
 X9A  Var_09    HG1   CG2  CB2  CA2   104.66  30.0  3
 X9A  Var_10    C8    C7   C6   C51  -179.68   0.0  2
 X9A  Var_11    NE    CD   CG   CB   -179.67  30.0  3
 X9A  Var_12    CZ    NE   CD   CG    178.25  30.0  3
 X9A  Var_13    C41   C51  C6   C7    176.92  30.0  2
 X9A  Var_14    HM61  CM6  C6   C7    126.49  30.0  3
 X9A  Var_15    HM91  CM9  O9   C9    179.20  30.0  1

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
 X9A  chir_01  C2   C1   N2   C3   positiv
 X9A  chir_02  C3   C2   C    C4   negativ
 X9A  chir_03  CA   N    CB   C5   negativ
 X9A  chir_04  C21  C11  C31  CM2  positiv
 X9A  chir_05  C31  N3   C41  C21  negativ
 X9A  chir_06  C9   C'   C8   O9   negativ
 X9A  chir_07  C8   C7   C9   CM8  negativ
 X9A  chir_08  CA1  N1   CC   CB1  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
 X9A  plan-1   C'    0.020
 X9A  plan-1   C4'   0.020
 X9A  plan-1   C3'   0.020
 X9A  plan-1   C2'   0.020
 X9A  plan-1   C1'   0.020
 X9A  plan-1   C6'   0.020
 X9A  plan-1   C5'   0.020
 X9A  plan-1   H2'   0.020
 X9A  plan-1   H6'   0.020
 X9A  plan-1   H5'   0.020
 X9A  plan-1   H4'   0.020
 X9A  plan-1   H3'   0.020
 X9A  plan-2   CD    0.020
 X9A  plan-2   NE    0.020
 X9A  plan-2   CZ    0.020
 X9A  plan-2   NH1   0.020
 X9A  plan-2   NH2   0.020
 X9A  plan-2   HE    0.020
 X9A  plan-2   HH11  0.020
 X9A  plan-2   HH12  0.020
 X9A  plan-2   HH21  0.020
 X9A  plan-2   HH22  0.020
 X9A  plan-3   C1    0.020
 X9A  plan-3   O1    0.020
 X9A  plan-3   O2    0.020
 X9A  plan-3   C2    0.020
 X9A  plan-4   CA1   0.020
 X9A  plan-4   CC    0.020
 X9A  plan-4   O4    0.020
 X9A  plan-4   OXT   0.020
 X9A  plan-5   C3    0.020
 X9A  plan-5   C     0.020
 X9A  plan-5   O     0.020
 X9A  plan-5   N     0.020
 X9A  plan-5   CA    0.020
 X9A  plan-5   H     0.020
 X9A  plan-6   C7    0.020
 X9A  plan-6   C6    0.020
 X9A  plan-6   C8    0.020
 X9A  plan-6   CM6   0.020
 X9A  plan-6   H7    0.020
 X9A  plan-6   C51   0.020
 X9A  plan-7   C31   0.020
 X9A  plan-7   C6    0.020
 X9A  plan-7   C41   0.020
 X9A  plan-7   H5    0.020
 X9A  plan-7   H4    0.020
 X9A  plan-7   C51   0.020
 X9A  plan-8   CA    0.020
 X9A  plan-8   C5    0.020
 X9A  plan-8   O3    0.020
 X9A  plan-8   N3    0.020
 X9A  plan-8   C31   0.020
 X9A  plan-8   HN32  0.020
 X9A  plan-9   C21   0.020
 X9A  plan-9   C11   0.020
 X9A  plan-9   O11   0.020
 X9A  plan-9   N1    0.020
 X9A  plan-9   CA1   0.020
 X9A  plan-9   H1    0.020
 X9A  plan-10  CG1   0.020
 X9A  plan-10  CD1   0.020
 X9A  plan-10  OE1   0.020
 X9A  plan-10  N4    0.020
 X9A  plan-10  CM    0.020
 X9A  plan-10  CA2   0.020
 X9A  plan-11  C2    0.020
 X9A  plan-11  N2    0.020
 X9A  plan-11  N4    0.020
 X9A  plan-11  CA2   0.020
 X9A  plan-11  CE    0.020
 X9A  plan-11  O5    0.020
 X9A  plan-11  CB2   0.020
 X9A  plan-11  CG2   0.020
 X9A  plan-11  HN22  0.020
 X9A  plan-11  HB    0.020

