# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 09:10:25 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
#
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
 2NC  2NC  N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide  peptide  122  54  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2NC
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
 2NC  C     C  C     0   0.528   9.5591   3.4999   0.0705
 2NC  O     O  O     0  -0.498   9.1343   4.4442  -0.5790
 2NC  CH3   C  CH3   0  -0.778  10.7600   3.6284   0.9731
 2NC  N     N  NH1   0  -0.633   8.9904   2.2772   0.0505
 2NC  CA    C  CH1   0  -0.256   7.7679   1.9760  -0.6448
 2NC  C1    C  C     0   0.579   6.8506   1.1797   0.2814
 2NC  O1    O  O     0  -0.482   7.2779   0.5815   1.2556
 2NC  CB    C  CH1   0   0.043   8.0135   1.1725  -1.9412
 2NC  OG1   O  OH1   0  -0.659   8.5413  -0.1006  -1.6487
 2NC  CG2   C  CH3   0  -0.692   8.8721   1.9406  -2.9304
 2NC  N1    N  NH1   0  -0.628   5.5633   1.1894  -0.0942
 2NC  CA1   C  CH1   0  -0.222   4.5248   0.4079   0.5266
 2NC  C2    C  C     0   0.568   3.7160  -0.2898  -0.5660
 2NC  O2    O  O     0  -0.491   3.7280   0.1067  -1.7231
 2NC  CB1   C  CH1   0  -0.233   3.5963   1.2525   1.4299
 2NC  CG1   C  CH2   0  -0.425   2.8090   2.2997   0.6393
 2NC  CG21  C  CH3   0  -0.671   4.3887   1.8679   2.5771
 2NC  CD1   C  CH3   0  -0.683   1.8546   3.1201   1.4973
 2NC  N2    N  NH1   0  -0.611   2.9826  -1.3202  -0.1301
 2NC  CA2   C  CH1   0  -0.124   1.9290  -1.9618  -0.8944
 2NC  C3    C  CH2   0  -0.263   0.6944  -2.1453  -0.0123
 2NC  CB2   C  CH2   0  -0.400   2.3689  -3.3084  -1.4650
 2NC  CG    C  CH2   0  -0.409   3.4752  -3.2289  -2.5076
 2NC  CD    C  CH2   0  -0.420   3.8775  -4.6012  -3.0344
 2NC  CE    C  CH3   0  -0.662   4.9605  -4.5317  -4.1019
 2NC  N3    N  NH1   0  -0.572   0.3720  -0.9506   0.7401
 2NC  CA3   C  CH1   0  -0.219  -0.8133  -1.0851   1.5528
 2NC  C4    C  C     0   0.554  -2.0959  -1.1291   0.7239
 2NC  O3    O  O     0  -0.489  -2.2765  -0.3662  -0.2143
 2NC  CB3   C  CH2   0  -0.419  -0.9382   0.0711   2.5508
 2NC  CG3   C  CH2   0  -0.431   0.1612   0.0674   3.6022
 2NC  CD2   C  CH2   0  -0.428   0.0559   1.2321   4.5786
 2NC  CE1   C  CH3   0  -0.663   1.2003   1.2613   5.5816
 2NC  N4    N  NH1   0  -0.624  -3.0153  -2.0290   1.1149
 2NC  CA4   C  CH1   0  -0.222  -4.3621  -2.0074   0.6083
 2NC  C5    C  C     0   0.577  -5.1404  -0.8524   1.2362
 2NC  O4    O  O     0  -0.479  -4.9240  -0.4767   2.3757
 2NC  CB4   C  CH2   0  -0.443  -5.0770  -3.3228   0.9218
 2NC  CG4   C  CH2   0  -0.583  -4.4493  -4.4953   0.1863
 2NC  CD3   C  C     0   0.529  -5.1480  -5.8118   0.4614
 2NC  OE1   O  O     0  -0.491  -6.2542  -5.8752   0.9778
 2NC  NE2   N  NH2   0  -0.806  -4.4601  -6.8987   0.0779
 2NC  N5    N  NH1   0  -0.630  -6.0894  -0.3140   0.4525
 2NC  CA5   C  CH1   0  -0.199  -7.0723   0.5934   0.9807
 2NC  C6    C  C     0   0.518  -8.0687  -0.1648   1.8675
 2NC  O5    O  O     0  -0.473  -8.2657  -1.3603   1.7307
 2NC  CB5   C  CH2   0  -0.461  -7.8127   1.3050  -0.1520
 2NC  CG5   C  CH2   0  -0.473  -6.8867   2.1538  -1.0142
 2NC  CD4   C  CH2   0  -0.272  -7.6736   2.9222  -2.0618
 2NC  NE    N  NH1   0  -0.637  -6.7695   3.7280  -2.8645
 2NC  CZ    C  C     0   0.829  -7.1398   4.4764  -3.8944
 2NC  NH1   N  NH2   0  -0.814  -8.3996   4.4767  -4.3067
 2NC  NH2   N  NC2   1  -0.821  -6.2462   5.2453  -4.5047
 2NC  N6    N  NH2   0  -0.803  -8.7110   0.6014   2.7575
 2NC  H1    H  HCH3  0   0.270  10.4904   4.2344   1.8393
 2NC  H2    H  HCH3  0   0.249  11.1395   2.6732   1.3308
 2NC  H3    H  HCH3  0   0.266  11.5595   4.1488   0.4485
 2NC  H     H  HNH1  0   0.398   9.3364   1.5766   0.6876
 2NC  HA    H  HCH1  0   0.285   7.2821   2.9166  -0.9152
 2NC  HB    H  HCH1  0   0.237   7.0375   0.9886  -2.3999
 2NC  HG1   H  HOH1  0   0.445   9.4643   0.0016  -1.3916
 2NC  HG21  H  HCH3  0   0.228   9.8709   2.1299  -2.5327
 2NC  HG22  H  HCH3  0   0.246   8.9795   1.3741  -3.8555
 2NC  HG23  H  HCH3  0   0.237   8.4215   2.9026  -3.1717
 2NC  H4    H  HNH1  0   0.398   5.3111   1.6768  -0.9405
 2NC  HA1   H  HCH1  0   0.287   5.0054  -0.3471   1.1532
 2NC  HB1   H  HCH1  0   0.243   2.8723   0.5524   1.8624
 2NC  HG12  H  HCH2  0   0.217   3.5017   2.9737   0.1252
 2NC  HG13  H  HCH2  0   0.230   2.2250   1.8077  -0.1423
 2NC  HG24  H  HCH3  0   0.238   3.7223   2.3357   3.3020
 2NC  HG25  H  HCH3  0   0.234   4.9714   1.1154   3.1086
 2NC  HG26  H  HCH3  0   0.224   5.0765   2.6378   2.2233
 2NC  HD11  H  HCH3  0   0.235   1.2122   3.7418   0.8737
 2NC  HD12  H  HCH3  0   0.227   1.2070   2.4714   2.0894
 2NC  HD13  H  HCH3  0   0.226   2.3788   3.7810   2.1873
 2NC  H5    H  HNH1  0   0.397   3.0061  -1.5279   0.8570
 2NC  HA2   H  HCH1  0   0.246   1.6715  -1.2920  -1.7202
 2NC  HC31  H  HCH2  0   0.216  -0.1189  -2.4990  -0.6636
 2NC  HC32  H  HCH2  0   0.224   0.8801  -2.9514   0.7061
 2NC  HB2   H  HCH2  0   0.215   2.6865  -3.9517  -0.6368
 2NC  HB3   H  HCH2  0   0.220   1.4928  -3.7925  -1.9081
 2NC  HG2   H  HCH2  0   0.210   3.1464  -2.5982  -3.3404
 2NC  HG3   H  HCH2  0   0.217   4.3557  -2.7394  -2.0819
 2NC  HD2   H  HCH2  0   0.211   4.2242  -5.2193  -2.2000
 2NC  HD3   H  HCH2  0   0.211   2.9972  -5.1090  -3.4405
 2NC  HE1   H  HCH3  0   0.226   5.2398  -5.5252  -4.4543
 2NC  HE2   H  HCH3  0   0.216   4.6247  -3.9575  -4.9676
 2NC  HE3   H  HCH3  0   0.216   5.8632  -4.0509  -3.7207
 2NC  H6    H  HNH1  0   0.339   0.2643  -0.1582   0.1161
 2NC  HA3   H  HCH1  0   0.245  -0.7215  -2.0158   2.1256
 2NC  HB21  H  HCH2  0   0.222  -0.9337   1.0184   2.0003
 2NC  HB31  H  HCH2  0   0.235  -1.9144   0.0108   3.0430
 2NC  HG27  H  HCH2  0   0.216   0.1260  -0.8750   4.1600
 2NC  HG31  H  HCH2  0   0.236   1.1350   0.0873   3.1057
 2NC  HD21  H  HCH2  0   0.211   0.0361   2.1741   4.0216
 2NC  HD31  H  HCH2  0   0.216  -0.8993   1.1791   5.1099
 2NC  HE11  H  HCH3  0   0.218   1.2249   0.3487   6.1798
 2NC  HE21  H  HCH3  0   0.215   2.1636   1.3472   5.0742
 2NC  HE31  H  HCH3  0   0.228   1.1126   2.1048   6.2668
 2NC  H7    H  HNH1  0   0.399  -2.8448  -2.5467   1.9635
 2NC  HA4   H  HCH1  0   0.275  -4.3237  -1.8726  -0.4760
 2NC  HB22  H  HCH2  0   0.248  -5.0609  -3.4910   2.0024
 2NC  HB32  H  HCH2  0   0.267  -6.1262  -3.2219   0.6425
 2NC  HG28  H  HCH2  0   0.278  -4.4881  -4.3198  -0.8942
 2NC  HG32  H  HCH2  0   0.267  -3.3890  -4.5908   0.4326
 2NC  HE22  H  HNH2  0   0.405  -3.5607  -6.8295  -0.3662
 2NC  HE23  H  HNH2  0   0.398  -4.8660  -7.8161   0.1618
 2NC  H8    H  HNH1  0   0.399  -6.2766  -0.7424  -0.4413
 2NC  HA5   H  HCH1  0   0.279  -6.5602   1.3455   1.5874
 2NC  HB23  H  HCH2  0   0.253  -8.3355   0.5676  -0.7691
 2NC  HB33  H  HCH2  0   0.262  -8.5823   1.9418   0.2887
 2NC  HG29  H  HCH2  0   0.252  -6.3402   2.8564  -0.3787
 2NC  HG33  H  HCH2  0   0.254  -6.1453   1.5250  -1.5121
 2NC  HD22  H  HCH2  0   0.259  -8.2092   2.2163  -2.7024
 2NC  HD32  H  HCH2  0   0.262  -8.4157   3.5634  -1.5772
 2NC  HE    H  HNH1  0   0.425  -5.8044   3.7780  -2.5777
 2NC  HH11  H  HNH2  0   0.447  -9.0877   3.8554  -3.9171
 2NC  HH12  H  HNH2  0   0.432  -8.6815   5.0172  -5.1069
 2NC  HH21  H  HNC2  0   0.433  -5.2818   5.2486  -4.2193
 2NC  HH22  H  HNC2  0   0.429  -6.4757   5.7425  -5.3482
 2NC  HN1   H  HNH2  0   0.409  -8.4972   1.5769   2.8748
 2NC  HN2   H  HNH2  0   0.409  -9.4232   0.2105   3.3532

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
 2NC  C     O     double  1.231  0.020  1.231
 2NC  C     CH3   single  1.508  0.020  1.508
 2NC  CH3   H1    single  0.970  0.020  1.090
 2NC  CH3   H2    single  0.970  0.020  1.090
 2NC  CH3   H3    single  0.970  0.020  1.090
 2NC  N     CA    single  1.458  0.019  1.458
 2NC  N     H     single  0.860  0.020  0.860
 2NC  CA    C1    single  1.528  0.020  1.528
 2NC  CA    CB    single  1.521  0.033  1.521
 2NC  CA    HA    single  0.970  0.020  0.970
 2NC  C1    O1    double  1.220  0.020  1.220
 2NC  CB    OG1   single  1.409  0.020  1.409
 2NC  CB    CG2   single  1.518  0.020  1.518
 2NC  CB    HB    single  0.970  0.020  1.090
 2NC  OG1   HG1   single  0.850  0.020  0.980
 2NC  CG2   HG21  single  0.970  0.020  1.090
 2NC  CG2   HG22  single  0.970  0.020  1.090
 2NC  CG2   HG23  single  0.970  0.020  1.090
 2NC  N1    CA1   single  1.440  0.020  1.440
 2NC  N1    H4    single  0.860  0.020  1.020
 2NC  CA1   C2    single  1.528  0.020  1.528
 2NC  CA1   CB1   single  1.546  0.020  1.546
 2NC  CA1   HA1   single  0.970  0.020  1.090
 2NC  C2    O2    double  1.223  0.020  1.223
 2NC  CB1   CG1   single  1.530  0.020  1.530
 2NC  CB1   CG21  single  1.524  0.020  1.524
 2NC  CB1   HB1   single  0.970  0.020  1.090
 2NC  CG1   CD1   single  1.523  0.020  1.523
 2NC  CG1   HG12  single  0.970  0.020  1.090
 2NC  CG1   HG13  single  0.970  0.020  1.090
 2NC  CG21  HG24  single  0.970  0.020  1.090
 2NC  CG21  HG25  single  0.970  0.020  1.090
 2NC  CG21  HG26  single  0.970  0.020  1.090
 2NC  CD1   HD11  single  0.970  0.020  1.090
 2NC  CD1   HD12  single  0.970  0.020  1.090
 2NC  CD1   HD13  single  0.970  0.020  1.090
 2NC  N2    CA2   single  1.451  0.020  1.451
 2NC  N2    H5    single  0.860  0.020  1.020
 2NC  CA2   C3    single  1.528  0.020  1.528
 2NC  CA2   CB2   single  1.527  0.020  1.527
 2NC  CA2   HA2   single  0.970  0.020  1.090
 2NC  CB2   CG    single  1.522  0.020  1.522
 2NC  CB2   HB2   single  0.970  0.020  1.090
 2NC  CB2   HB3   single  0.970  0.020  1.090
 2NC  CG    CD    single  1.524  0.020  1.524
 2NC  CG    HG2   single  0.970  0.020  1.090
 2NC  CG    HG3   single  0.970  0.020  1.090
 2NC  CD    CE    single  1.522  0.020  1.522
 2NC  CD    HD2   single  0.970  0.020  1.090
 2NC  CD    HD3   single  0.970  0.020  1.090
 2NC  CE    HE1   single  0.970  0.020  1.090
 2NC  CE    HE2   single  0.970  0.020  1.090
 2NC  CE    HE3   single  0.970  0.020  1.090
 2NC  N3    CA3   single  1.443  0.020  1.443
 2NC  N3    H6    single  0.890  0.020  1.040
 2NC  CA3   C4    single  1.528  0.020  1.528
 2NC  CA3   CB3   single  1.532  0.020  1.532
 2NC  CA3   HA3   single  0.970  0.020  1.090
 2NC  C4    O3    double  1.223  0.020  1.223
 2NC  CB3   CG3   single  1.521  0.020  1.521
 2NC  CB3   HB21  single  0.970  0.020  1.090
 2NC  CB3   HB31  single  0.970  0.020  1.090
 2NC  CG3   CD2   single  1.524  0.020  1.524
 2NC  CG3   HG27  single  0.970  0.020  1.090
 2NC  CG3   HG31  single  0.970  0.020  1.090
 2NC  CD2   CE1   single  1.522  0.020  1.522
 2NC  CD2   HD21  single  0.970  0.020  1.090
 2NC  CD2   HD31  single  0.970  0.020  1.090
 2NC  CE1   HE11  single  0.970  0.020  1.090
 2NC  CE1   HE21  single  0.970  0.020  1.090
 2NC  CE1   HE31  single  0.970  0.020  1.090
 2NC  N4    CA4   single  1.439  0.020  1.439
 2NC  N4    H7    single  0.890  0.020  1.040
 2NC  CA4   C5    single  1.528  0.020  1.528
 2NC  CA4   CB4   single  1.530  0.020  1.530
 2NC  CA4   HA4   single  0.970  0.020  1.090
 2NC  C5    O4    double  1.219  0.020  1.219
 2NC  CB4   CG4   single  1.520  0.020  1.520
 2NC  CB4   HB22  single  0.970  0.020  1.090
 2NC  CB4   HB32  single  0.970  0.020  1.090
 2NC  CG4   CD3   single  1.516  0.020  1.516
 2NC  CG4   HG28  single  0.970  0.020  1.090
 2NC  CG4   HG32  single  0.970  0.020  1.090
 2NC  CD3   OE1   double  1.222  0.020  1.222
 2NC  CD3   NE2   single  1.342  0.020  1.342
 2NC  NE2   HE22  single  0.860  0.020  1.020
 2NC  NE2   HE23  single  0.860  0.020  1.020
 2NC  N5    CA5   single  1.438  0.020  1.438
 2NC  N5    H8    single  0.890  0.020  1.040
 2NC  CA5   C6    single  1.534  0.020  1.534
 2NC  CA5   CB5   single  1.529  0.020  1.529
 2NC  CA5   HA5   single  0.970  0.020  1.090
 2NC  C6    O5    double  1.219  0.020  1.219
 2NC  CB5   CG5   single  1.524  0.020  1.524
 2NC  CB5   HB23  single  0.970  0.020  1.090
 2NC  CB5   HB33  single  0.970  0.020  1.090
 2NC  CG5   CD4   single  1.519  0.020  1.519
 2NC  CG5   HG29  single  0.970  0.020  1.090
 2NC  CG5   HG33  single  0.970  0.020  1.090
 2NC  CD4   NE    single  1.453  0.020  1.453
 2NC  CD4   HD22  single  0.970  0.020  1.090
 2NC  CD4   HD32  single  0.970  0.020  1.090
 2NC  NE    CZ    single  1.326  0.020  1.326
 2NC  NE    HE    single  0.860  0.020  1.020
 2NC  CZ    NH1   single  1.326  0.020  1.326
 2NC  CZ    NH2   double  1.328  0.020  1.328
 2NC  NH1   HH11  single  0.860  0.020  1.020
 2NC  NH1   HH12  single  0.860  0.020  1.020
 2NC  NH2   HH21  single  0.860  0.020  1.020
 2NC  NH2   HH22  single  0.860  0.020  1.020
 2NC  N6    HN1   single  0.860  0.020  1.020
 2NC  N6    HN2   single  0.860  0.020  1.020
 2NC  C     N     single  1.349  0.020  1.349
 2NC  C1    N1    single  1.341  0.020  1.341
 2NC  C2    N2    single  1.338  0.020  1.338
 2NC  C3    N3    single  1.448  0.020  1.448
 2NC  C4    N4    single  1.345  0.020  1.345
 2NC  C5    N5    single  1.343  0.020  1.343
 2NC  C3    HC31  single  0.970  0.020  1.090
 2NC  C3    HC32  single  0.970  0.020  1.090
 2NC  C6    N6    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
 2NC  N     C     CH3   114.96  3.000
 2NC  N     C     O     123.10  3.000
 2NC  CH3   C     O     121.94  3.000
 2NC  H3    CH3   H2    108.77  3.000
 2NC  H3    CH3   H1    107.37  3.000
 2NC  H2    CH3   H1    108.23  3.000
 2NC  H3    CH3   C     109.70  3.000
 2NC  H2    CH3   C     113.56  3.000
 2NC  H1    CH3   C     109.01  3.000
 2NC  H     N     CA    114.00  3.000
 2NC  H     N     C     118.42  3.000
 2NC  CA    N     C     111.00  2.800
 2NC  HA    CA    CB    109.00  3.000
 2NC  HA    CA    C1    109.38  3.000
 2NC  CB    CA    C1    109.46  3.000
 2NC  HA    CA    N     110.00  3.000
 2NC  CB    CA    N     110.40  1.500
 2NC  C1    CA    N     109.06  3.000
 2NC  N1    C1    O1    124.28  3.000
 2NC  N1    C1    CA    113.76  3.000
 2NC  O1    C1    CA    121.95  3.000
 2NC  HB    CB    CG2   108.44  3.000
 2NC  HB    CB    OG1   105.62  3.000
 2NC  CG2   CB    OG1   112.37  3.000
 2NC  HB    CB    CA    107.31  3.000
 2NC  CG2   CB    CA    111.93  3.000
 2NC  OG1   CB    CA    110.81  3.000
 2NC  HG1   OG1   CB    108.57  3.000
 2NC  HG23  CG2   HG22  108.17  3.000
 2NC  HG23  CG2   HG21  107.82  3.000
 2NC  HG22  CG2   HG21  108.01  3.000
 2NC  HG23  CG2   CB    110.92  3.000
 2NC  HG22  CG2   CB    110.22  3.000
 2NC  HG21  CG2   CB    111.57  3.000
 2NC  H4    N1    CA1   116.32  3.000
 2NC  H4    N1    C1    118.59  3.000
 2NC  CA1   N1    C1    124.57  3.000
 2NC  HA1   CA1   CB1   107.85  3.000
 2NC  HA1   CA1   C2    109.11  3.000
 2NC  CB1   CA1   C2    110.44  3.000
 2NC  HA1   CA1   N1    107.76  3.000
 2NC  CB1   CA1   N1    112.85  3.000
 2NC  C2    CA1   N1    108.74  3.000
 2NC  N2    C2    O2    124.28  3.000
 2NC  N2    C2    CA1   114.14  3.000
 2NC  O2    C2    CA1   121.55  3.000
 2NC  HB1   CB1   CG21  107.72  3.000
 2NC  HB1   CB1   CG1   107.52  3.000
 2NC  CG21  CB1   CG1   112.33  3.000
 2NC  HB1   CB1   CA1   106.16  3.000
 2NC  CG21  CB1   CA1   110.37  3.000
 2NC  CG1   CB1   CA1   112.39  3.000
 2NC  HG13  CG1   HG12  106.23  3.000
 2NC  HG13  CG1   CD1   108.09  3.000
 2NC  HG12  CG1   CD1   109.24  3.000
 2NC  HG13  CG1   CB1   109.66  3.000
 2NC  HG12  CG1   CB1   109.78  3.000
 2NC  CD1   CG1   CB1   113.58  3.000
 2NC  HG26  CG21  HG25  107.94  3.000
 2NC  HG26  CG21  HG24  107.35  3.000
 2NC  HG25  CG21  HG24  107.38  3.000
 2NC  HG26  CG21  CB1   111.63  3.000
 2NC  HG25  CG21  CB1   111.48  3.000
 2NC  HG24  CG21  CB1   110.86  3.000
 2NC  HD13  CD1   HD12  107.60  3.000
 2NC  HD13  CD1   HD11  107.44  3.000
 2NC  HD12  CD1   HD11  107.44  3.000
 2NC  HD13  CD1   CG1   112.45  3.000
 2NC  HD12  CD1   CG1   110.94  3.000
 2NC  HD11  CD1   CG1   110.75  3.000
 2NC  H5    N2    CA2   116.18  3.000
 2NC  H5    N2    C2    117.68  3.000
 2NC  CA2   N2    C2    124.54  3.000
 2NC  HA2   CA2   CB2   109.00  3.000
 2NC  HA2   CA2   C3    108.60  3.000
 2NC  CB2   CA2   C3    110.03  3.000
 2NC  HA2   CA2   N2    107.32  3.000
 2NC  CB2   CA2   N2    112.18  3.000
 2NC  C3    CA2   N2    109.61  3.000
 2NC  HC32  C3    HC31  106.08  3.000
 2NC  HC32  C3    N3    107.70  3.000
 2NC  HC31  C3    N3    114.09  3.000
 2NC  HC32  C3    CA2   109.26  3.000
 2NC  HC31  C3    CA2   107.10  3.000
 2NC  N3    C3    CA2   112.37  3.000
 2NC  HB3   CB2   HB2   106.16  3.000
 2NC  HB3   CB2   CG    109.12  3.000
 2NC  HB2   CB2   CG    109.74  3.000
 2NC  HB3   CB2   CA2   108.09  3.000
 2NC  HB2   CB2   CA2   108.58  3.000
 2NC  CG    CB2   CA2   114.78  3.000
 2NC  HG3   CG    HG2   106.26  3.000
 2NC  HG3   CG    CD    108.97  3.000
 2NC  HG2   CG    CD    109.57  3.000
 2NC  HG3   CG    CB2   109.99  3.000
 2NC  HG2   CG    CB2   109.43  3.000
 2NC  CD    CG    CB2   112.43  3.000
 2NC  HD3   CD    HD2   106.00  3.000
 2NC  HD3   CD    CE    109.47  3.000
 2NC  HD2   CD    CE    109.57  3.000
 2NC  HD3   CD    CG    109.49  3.000
 2NC  HD2   CD    CG    109.18  3.000
 2NC  CE    CD    CG    112.90  3.000
 2NC  HE3   CE    HE2   107.44  3.000
 2NC  HE3   CE    HE1   107.59  3.000
 2NC  HE2   CE    HE1   107.56  3.000
 2NC  HE3   CE    CD    111.32  3.000
 2NC  HE2   CE    CD    111.18  3.000
 2NC  HE1   CE    CD    111.55  3.000
 2NC  H6    N3    CA3   109.39  3.000
 2NC  H6    N3    C3    110.40  3.000
 2NC  CA3   N3    C3    113.48  3.000
 2NC  HA3   CA3   CB3   107.88  3.000
 2NC  HA3   CA3   C4    109.22  3.000
 2NC  CB3   CA3   C4    107.86  3.000
 2NC  HA3   CA3   N3    107.72  3.000
 2NC  CB3   CA3   N3    111.30  3.000
 2NC  C4    CA3   N3    112.74  3.000
 2NC  N4    C4    O3    122.66  3.000
 2NC  N4    C4    CA3   115.82  3.000
 2NC  O3    C4    CA3   121.49  3.000
 2NC  HB31  CB3   HB21  106.09  3.000
 2NC  HB31  CB3   CG3   109.48  3.000
 2NC  HB21  CB3   CG3   110.27  3.000
 2NC  HB31  CB3   CA3   108.89  3.000
 2NC  HB21  CB3   CA3   108.96  3.000
 2NC  CG3   CB3   CA3   112.92  3.000
 2NC  HG31  CG3   HG27  105.99  3.000
 2NC  HG31  CG3   CD2   109.80  3.000
 2NC  HG27  CG3   CD2   109.21  3.000
 2NC  HG31  CG3   CB3   109.26  3.000
 2NC  HG27  CG3   CB3   109.31  3.000
 2NC  CD2   CG3   CB3   113.03  3.000
 2NC  HD31  CD2   HD21  105.84  3.000
 2NC  HD31  CD2   CE1   109.71  3.000
 2NC  HD21  CD2   CE1   109.42  3.000
 2NC  HD31  CD2   CG3   109.54  3.000
 2NC  HD21  CD2   CG3   109.46  3.000
 2NC  CE1   CD2   CG3   112.65  3.000
 2NC  HE31  CE1   HE21  107.58  3.000
 2NC  HE31  CE1   HE11  107.71  3.000
 2NC  HE21  CE1   HE11  107.48  3.000
 2NC  HE31  CE1   CD2   111.63  3.000
 2NC  HE21  CE1   CD2   111.01  3.000
 2NC  HE11  CE1   CD2   111.23  3.000
 2NC  H7    N4    CA4   117.52  3.000
 2NC  H7    N4    C4    118.20  3.000
 2NC  CA4   N4    C4    121.84  3.000
 2NC  HA4   CA4   CB4   109.01  3.000
 2NC  HA4   CA4   C5    109.40  3.000
 2NC  CB4   CA4   C5    109.14  3.000
 2NC  HA4   CA4   N4    108.55  3.000
 2NC  CB4   CA4   N4    110.63  3.000
 2NC  C5    CA4   N4    110.09  3.000
 2NC  N5    C5    O4    123.17  3.000
 2NC  N5    C5    CA4   115.03  3.000
 2NC  O4    C5    CA4   121.78  3.000
 2NC  HB32  CB4   HB22  106.34  3.000
 2NC  HB32  CB4   CG4   110.17  3.000
 2NC  HB22  CB4   CG4   110.69  3.000
 2NC  HB32  CB4   CA4   108.52  3.000
 2NC  HB22  CB4   CA4   109.14  3.000
 2NC  CG4   CB4   CA4   111.79  3.000
 2NC  HG32  CG4   HG28  105.71  3.000
 2NC  HG32  CG4   CD3   109.30  3.000
 2NC  HG28  CG4   CD3   107.57  3.000
 2NC  HG32  CG4   CB4   111.05  3.000
 2NC  HG28  CG4   CB4   109.83  3.000
 2NC  CD3   CG4   CB4   113.07  3.000
 2NC  NE2   CD3   OE1   122.86  3.000
 2NC  NE2   CD3   CG4   114.54  3.000
 2NC  OE1   CD3   CG4   122.60  3.000
 2NC  HE23  NE2   HE22  117.40  3.000
 2NC  HE23  NE2   CD3   120.49  3.000
 2NC  HE22  NE2   CD3   121.93  3.000
 2NC  H8    N5    CA5   117.81  3.000
 2NC  H8    N5    C5    118.54  3.000
 2NC  CA5   N5    C5    121.42  3.000
 2NC  HA5   CA5   CB5   108.52  3.000
 2NC  HA5   CA5   C6    108.86  3.000
 2NC  CB5   CA5   C6    110.10  3.000
 2NC  HA5   CA5   N5    108.52  3.000
 2NC  CB5   CA5   N5    110.64  3.000
 2NC  C6    CA5   N5    110.14  3.000
 2NC  N6    C6    O5    123.94  3.000
 2NC  N6    C6    CA5   114.40  3.000
 2NC  O5    C6    CA5   121.64  3.000
 2NC  HB33  CB5   HB23  106.49  3.000
 2NC  HB33  CB5   CG5   109.38  3.000
 2NC  HB23  CB5   CG5   110.28  3.000
 2NC  HB33  CB5   CA5   108.29  3.000
 2NC  HB23  CB5   CA5   109.60  3.000
 2NC  CG5   CB5   CA5   112.59  3.000
 2NC  HG33  CG5   HG29  107.19  3.000
 2NC  HG33  CG5   CD4   109.17  3.000
 2NC  HG29  CG5   CD4   109.55  3.000
 2NC  HG33  CG5   CB5   110.48  3.000
 2NC  HG29  CG5   CB5   109.44  3.000
 2NC  CD4   CG5   CB5   110.93  3.000
 2NC  HD32  CD4   HD22  107.79  3.000
 2NC  HD32  CD4   NE    109.99  3.000
 2NC  HD22  CD4   NE    109.83  3.000
 2NC  HD32  CD4   CG5   110.03  3.000
 2NC  HD22  CD4   CG5   109.34  3.000
 2NC  NE    CD4   CG5   109.83  3.000
 2NC  HE    NE    CZ    117.41  3.000
 2NC  HE    NE    CD4   117.78  3.000
 2NC  CZ    NE    CD4   124.64  3.000
 2NC  NH2   CZ    NH1   119.78  3.000
 2NC  NH2   CZ    NE    119.74  3.000
 2NC  NH1   CZ    NE    120.47  3.000
 2NC  HH12  NH1   HH11  116.64  3.000
 2NC  HH12  NH1   CZ    120.92  3.000
 2NC  HH11  NH1   CZ    121.99  3.000
 2NC  HH22  NH2   HH21  117.08  3.000
 2NC  HH22  NH2   CZ    121.22  3.000
 2NC  HH21  NH2   CZ    121.12  3.000
 2NC  HN2   N6    HN1   117.24  3.000
 2NC  HN2   N6    C6    120.68  3.000
 2NC  HN1   N6    C6    122.06  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
 2NC  CONST_01  CA    N    C    O       0.00   0.0  0
 2NC  CONST_02  CA    N    C    CH3   180.00   0.0  0
 2NC  CONST_03  CA1   N1   C1   CA    180.00   0.0  0
 2NC  CONST_04  CA1   N1   C1   O1      0.00   0.0  0
 2NC  CONST_05  CA2   N2   C2   CA1   180.00   0.0  0
 2NC  CONST_06  CA2   N2   C2   O2      0.00   0.0  0
 2NC  CONST_07  CA4   N4   C4   CA3   180.00   0.0  0
 2NC  CONST_08  CA4   N4   C4   O3      0.00   0.0  0
 2NC  CONST_09  CA5   N5   C5   CA4   180.00   0.0  0
 2NC  CONST_10  CA5   N5   C5   O4      0.00   0.0  0
 2NC  CONST_11  NH1   CZ   NE   CD4     0.00   0.0  0
 2NC  CONST_12  NH2   CZ   NE   CD4   180.00   0.0  0
 2NC  CONST_13  H     N    C    O     180.00   0.0  0
 2NC  CONST_14  H4    N1   C1   CA      0.00   0.0  0
 2NC  CONST_15  H5    N2   C2   CA1     0.00   0.0  0
 2NC  CONST_16  H7    N4   C4   CA3     0.00   0.0  0
 2NC  CONST_17  H8    N5   C5   CA4     0.00   0.0  0
 2NC  CONST_18  HE22  NE2  CD3  CG4     0.00   0.0  0
 2NC  CONST_19  HE23  NE2  CD3  CG4   180.00   0.0  0
 2NC  CONST_20  HN1   N6   C6   CA5     0.00   0.0  0
 2NC  CONST_21  HN2   N6   C6   CA5   180.00   0.0  0
 2NC  CONST_22  HH11  NH1  CZ   NE      0.00   0.0  0
 2NC  CONST_23  HH12  NH1  CZ   NE    180.00   0.0  0
 2NC  CONST_24  HH21  NH2  CZ   NE      0.00   0.0  0
 2NC  CONST_25  HH22  NH2  CZ   NE    180.00   0.0  0
 2NC  CONST_26  HE    NE   CZ   NH1   180.00   0.0  0
 2NC  Var_01    CA3   N3   C3   CA2   178.32  30.0  3
 2NC  Var_02    CD    CG   CB2  CA2   179.68  30.0  3
 2NC  Var_03    CE    CD   CG   CB2   178.64  30.0  3
 2NC  Var_04    CD2   CG3  CB3  CA3   178.83  30.0  3
 2NC  Var_05    CE1   CD2  CG3  CB3  -177.01  30.0  3
 2NC  Var_06    CD3   CG4  CB4  CA4  -179.20  30.0  3
 2NC  Var_07    OE1   CD3  CG4  CB4    14.78  30.0  3
 2NC  Var_08    CD4   CG5  CB5  CA5  -175.84  30.0  3
 2NC  Var_09    NE    CD4  CG5  CB5   179.69  30.0  3
 2NC  Var_10    CZ    NE   CD4  CG5   177.39  30.0  3
 2NC  Var_11    H1    CH3  C    O      70.67  30.0  3
 2NC  Var_12    HD11  CD1  CG1  CB1  -171.41  30.0  3
 2NC  Var_13    HE1   CE   CD   CG    179.31  30.0  3
 2NC  Var_14    HE11  CE1  CD2  CG3   -60.09  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
 2NC  chir_01  CA   N    C1   CB    positiv
 2NC  chir_02  CB   OG1  CA   CG2   negativ
 2NC  chir_03  CA1  N1   C2   CB1   positiv
 2NC  chir_04  CB1  CA1  CG1  CG21  positiv
 2NC  chir_05  CA2  N2   CB2  C3    negativ
 2NC  chir_06  CA3  N3   CB3  C4    negativ
 2NC  chir_07  CA4  N4   CB4  C5    negativ
 2NC  chir_08  CA5  N5   CB5  C6    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
 2NC  plan-1  C     0.020
 2NC  plan-1  O     0.020
 2NC  plan-1  CH3   0.020
 2NC  plan-1  N     0.020
 2NC  plan-1  CA    0.020
 2NC  plan-1  H     0.020
 2NC  plan-2  CD4   0.020
 2NC  plan-2  NE    0.020
 2NC  plan-2  CZ    0.020
 2NC  plan-2  NH1   0.020
 2NC  plan-2  NH2   0.020
 2NC  plan-2  HE    0.020
 2NC  plan-2  HH11  0.020
 2NC  plan-2  HH12  0.020
 2NC  plan-2  HH21  0.020
 2NC  plan-2  HH22  0.020
 2NC  plan-3  CA    0.020
 2NC  plan-3  C1    0.020
 2NC  plan-3  O1    0.020
 2NC  plan-3  N1    0.020
 2NC  plan-3  CA1   0.020
 2NC  plan-3  H4    0.020
 2NC  plan-4  CA1   0.020
 2NC  plan-4  C2    0.020
 2NC  plan-4  O2    0.020
 2NC  plan-4  N2    0.020
 2NC  plan-4  CA2   0.020
 2NC  plan-4  H5    0.020
 2NC  plan-5  CA3   0.020
 2NC  plan-5  C4    0.020
 2NC  plan-5  O3    0.020
 2NC  plan-5  N4    0.020
 2NC  plan-5  CA4   0.020
 2NC  plan-5  H7    0.020
 2NC  plan-6  CA4   0.020
 2NC  plan-6  C5    0.020
 2NC  plan-6  O4    0.020
 2NC  plan-6  N5    0.020
 2NC  plan-6  CA5   0.020
 2NC  plan-6  H8    0.020
 2NC  plan-7  CG4   0.020
 2NC  plan-7  CD3   0.020
 2NC  plan-7  OE1   0.020
 2NC  plan-7  NE2   0.020
 2NC  plan-7  HE22  0.020
 2NC  plan-7  HE23  0.020
 2NC  plan-8  CA5   0.020
 2NC  plan-8  C6    0.020
 2NC  plan-8  O5    0.020
 2NC  plan-8  N6    0.020
 2NC  plan-8  HN1   0.020
 2NC  plan-8  HN2   0.020

