# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 23 17:44:03 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3
#
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
 0ED  0ED  N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide  peptide  91  45  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ED
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
 0ED  C1    C  C      0   0.754    5.1300  -0.1166   0.3400
 0ED  O1    O  O      0  -0.513    4.4102  -0.6239   1.1768
 0ED  O2    O  O2     0  -0.485    6.2777   0.5140   0.6331
 0ED  C2    C  CH2    0  -0.234    6.6662   0.5341   2.0094
 0ED  C3    C  CR6    0   0.075    7.9985   1.2174   2.0819
 0ED  C4    C  CR16   0  -0.300    8.1060   2.5192   2.5585
 0ED  C5    C  CR16   0  -0.241    9.3431   3.1495   2.6192
 0ED  C6    C  CR16   0  -0.263   10.4836   2.4816   2.1960
 0ED  C7    C  CR16   0  -0.243   10.3842   1.1811   1.7141
 0ED  C8    C  CR16   0  -0.283    9.1486   0.5538   1.6589
 0ED  N     N  NH1    0  -0.657    4.9104  -0.1211  -0.9854
 0ED  CA    C  CH2    0  -0.274    3.6716  -0.5964  -1.5635
 0ED  CB    C  CH2    0  -0.461    2.6010   0.4861  -1.6289
 0ED  CG    C  CH1    0  -0.207    1.3153   0.0186  -2.3162
 0ED  CD    C  C      0   0.441    0.3909   1.2481  -2.4963
 0ED  OE1   O  O      0  -0.587   -0.6051   1.3662  -1.7375
 0ED  OE2   O  OC    -1  -0.590    0.7302   2.0648  -3.3675
 0ED  N1    N  NH1    0  -0.620    0.7798  -1.1173  -1.5987
 0ED  CA1   C  CH1    0  -0.218   -0.3688  -1.8119  -2.1657
 0ED  C     C  C      0   0.543   -1.5176  -1.9112  -1.1503
 0ED  O     O  O      0  -0.505   -2.1485  -2.9441  -0.9590
 0ED  CB1   C  CH2    0  -0.359    0.0186  -3.1975  -2.6780
 0ED  CG1   C  CH1    0  -0.249    1.0804  -3.1928  -3.7768
 0ED  CD1   C  CH3    0  -0.649    1.5409  -4.6195  -4.0619
 0ED  CD2   C  CH3    0  -0.662    0.5698  -2.5428  -5.0598
 0ED  N2    N  NH1    0  -0.668   -1.7545  -0.7736  -0.4857
 0ED  CA2   C  CH1    0  -0.192   -2.7570  -0.6834   0.5305
 0ED  C9    C  C      0   0.544   -4.1537  -0.5087  -0.0696
 0ED  O3    O  O      0  -0.484   -4.3315   0.0288  -1.1499
 0ED  CB2   C  CH2    0  -0.551   -2.4374   0.4941   1.4686
 0ED  CG2   C  CR6    0   0.153   -1.1365   0.2754   2.1909
 0ED  CD11  C  CR16   0  -0.332    0.0675   0.7550   1.6790
 0ED  CD21  C  CR16   0  -0.309   -1.1104  -0.4686   3.3681
 0ED  CE1   C  CR16   0  -0.242    1.2693   0.4834   2.3196
 0ED  CE2   C  CR16   0  -0.242    0.0881  -0.7362   4.0162
 0ED  CZ    C  CR16   0  -0.272    1.2834  -0.2641   3.4898
 0ED  O11   O  O2     0  -0.485  -10.9257   1.9362  -0.1765
 0ED  C21   C  CH2    0  -0.189  -10.6226   1.7452   1.1879
 0ED  C31   C  CH2    0  -0.302   -9.1250   1.7018   1.4259
 0ED  N4    N  NT     0  -0.430   -8.5234   0.6467   0.6302
 0ED  C51   C  CH2    0  -0.312   -8.8386   0.8589  -0.7724
 0ED  C61   C  CH2    0  -0.184  -10.3421   0.9221  -0.9634
 0ED  C1'   C  CH2    0  -0.267   -7.1014   0.5256   0.8761
 0ED  C2'   C  CH2    0  -0.300   -6.5492  -0.8108   0.3872
 0ED  N2'   N  NH1    0  -0.632   -5.1489  -0.9670   0.7064
 0ED  H21   H  HCH2   0   0.246    5.9246   1.0686   2.6069
 0ED  H22   H  HCH2   0   0.244    6.7376  -0.4858   2.3936
 0ED  H41   H  HCR6   0   0.255    7.2176   3.0444   2.8891
 0ED  H51   H  HCR6   0   0.258    9.4153   4.1609   2.9980
 0ED  H61   H  HCR6   0   0.258   11.4485   2.9694   2.2465
 0ED  H71   H  HCR6   0   0.258   11.2719   0.6550   1.3878
 0ED  H81   H  HCR6   0   0.254    9.0777  -0.4630   1.2908
 0ED  H     H  HNH1   0   0.396    5.5320   0.4103  -1.5741
 0ED  HA1   H  HCH2   0   0.240    3.8953  -0.9580  -2.5687
 0ED  HA2   H  HCH2   0   0.245    3.3185  -1.4515  -0.9918
 0ED  HB1   H  HCH2   0   0.227    2.3718   0.8291  -0.6132
 0ED  HB2   H  HCH2   0   0.236    2.9934   1.3483  -2.1710
 0ED  HG1   H  HCH1   0   0.225    1.5933  -0.3135  -3.3231
 0ED  H1    H  HNH1   0   0.345    0.6416  -0.8906  -0.6231
 0ED  HA    H  HCH1   0   0.251   -0.7769  -1.2278  -3.0046
 0ED  HB21  H  HCH2   0   0.211    0.3852  -3.7845  -1.8300
 0ED  HB3   H  HCH2   0   0.204   -0.8693  -3.7148  -3.0549
 0ED  HG    H  HCH1   0   0.225    1.9459  -2.6268  -3.4150
 0ED  HD11  H  HCH3   0   0.210    0.7121  -5.2306  -4.4296
 0ED  HD12  H  HCH3   0   0.223    2.3277  -4.6410  -4.8181
 0ED  HD13  H  HCH3   0   0.222    1.9323  -5.1003  -3.1634
 0ED  HD21  H  HCH3   0   0.224    0.2703  -1.5042  -4.9104
 0ED  HD22  H  HCH3   0   0.225    1.3348  -2.5492  -5.8381
 0ED  HD23  H  HCH3   0   0.214   -0.2999  -3.0831  -5.4425
 0ED  H2    H  HNH1   0   0.438   -1.3091   0.0865  -0.8519
 0ED  HA3   H  HCH1   0   0.269   -2.7439  -1.6036   1.1233
 0ED  HB22  H  HCH2   0   0.267   -2.4100   1.4208   0.8896
 0ED  HB31  H  HCH2   0   0.267   -3.2491   0.5993   2.1921
 0ED  HD1   H  HCR6   0   0.255    0.0643   1.3353   0.7631
 0ED  HD2   H  HCR6   0   0.245   -2.0391  -0.8447   3.7827
 0ED  HE1   H  HCR6   0   0.254    2.1995   0.8441   1.9017
 0ED  HE21  H  HCR6   0   0.252    0.0877  -1.3155   4.9308
 0ED  HZ    H  HCR6   0   0.251    2.2209  -0.4758   3.9877
 0ED  H31   H  HCH2   0   0.197   -8.6895   2.6894   1.1948
 0ED  H32   H  HCH2   0   0.242   -8.9407   1.5075   2.4854
 0ED  H511  H  HCH2   0   0.199   -8.3748   1.7855  -1.1536
 0ED  H52   H  HCH2   0   0.244   -8.4539   0.0355  -1.3774
 0ED  H611  H  HCH2   0   0.200  -10.7781  -0.0558  -0.7136
 0ED  H62   H  HCH2   0   0.236  -10.5781   1.1399  -2.0059
 0ED  H1'1  H  HCH2   0   0.202   -6.5293   1.3505   0.4198
 0ED  H1'2  H  HCH2   0   0.236   -6.9366   0.5871   1.9550
 0ED  H2'1  H  HCH2   0   0.252   -7.0979  -1.6246   0.8607
 0ED  H2'2  H  HCH2   0   0.244   -6.6719  -0.9210  -0.6897
 0ED  HN21  H  HNH1   0   0.401   -4.9177  -1.3956   1.5879
 0ED  H211  H  HCH2   0   0.236  -11.0657   2.5745   1.7414
 0ED  H221  H  HCH2   0   0.199  -11.0756   0.8126   1.5538

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
 0ED  C1    O1    double    1.215  0.020  1.215
 0ED  C1    O2    single    1.342  0.020  1.342
 0ED  O2    C2    single    1.430  0.020  1.430
 0ED  C2    C3    single    1.499  0.020  1.499
 0ED  C2    H21   single    0.970  0.020  1.090
 0ED  C2    H22   single    0.970  0.020  1.090
 0ED  C3    C4    aromatic  1.391  0.020  1.391
 0ED  C3    C8    aromatic  1.394  0.020  1.394
 0ED  C4    C5    aromatic  1.390  0.020  1.390
 0ED  C4    H41   single    0.930  0.020  1.080
 0ED  C5    C6    aromatic  1.388  0.020  1.388
 0ED  C5    H51   single    0.930  0.020  1.080
 0ED  C6    C7    aromatic  1.390  0.020  1.390
 0ED  C6    H61   single    0.930  0.020  1.080
 0ED  C7    C8    aromatic  1.387  0.020  1.387
 0ED  C7    H71   single    0.930  0.020  1.080
 0ED  C8    H81   single    0.930  0.020  1.080
 0ED  N     CA    single    1.458  0.019  1.458
 0ED  N     H     single    0.860  0.020  0.860
 0ED  CA    CB    single    1.521  0.033  1.521
 0ED  CA    HA1   single    0.970  0.020  1.090
 0ED  CA    HA2   single    0.970  0.020  1.090
 0ED  CB    CG    single    1.531  0.020  1.531
 0ED  CB    HB1   single    0.970  0.020  1.090
 0ED  CB    HB2   single    0.970  0.020  1.090
 0ED  CG    CD    single    1.549  0.020  1.549
 0ED  CG    HG1   single    0.970  0.020  1.090
 0ED  CD    OE1   deloc     1.258  0.020  1.258
 0ED  CD    OE2   deloc     1.241  0.020  1.241
 0ED  N1    CA1   single    1.457  0.020  1.457
 0ED  N1    H1    single    0.890  0.020  1.040
 0ED  CA1   C     single    1.536  0.020  1.536
 0ED  CA1   CB1   single    1.527  0.020  1.527
 0ED  CA1   HA    single    0.970  0.020  1.090
 0ED  C     O     double    1.231  0.020  1.231
 0ED  CB1   CG1   single    1.528  0.020  1.528
 0ED  CB1   HB21  single    0.970  0.020  1.090
 0ED  CB1   HB3   single    0.970  0.020  1.090
 0ED  CG1   CD1   single    1.526  0.020  1.526
 0ED  CG1   CD2   single    1.526  0.020  1.526
 0ED  CG1   HG    single    0.970  0.020  1.090
 0ED  CD1   HD11  single    0.970  0.020  1.090
 0ED  CD1   HD12  single    0.970  0.020  1.090
 0ED  CD1   HD13  single    0.970  0.020  1.090
 0ED  CD2   HD21  single    0.970  0.020  1.090
 0ED  CD2   HD22  single    0.970  0.020  1.090
 0ED  CD2   HD23  single    0.970  0.020  1.090
 0ED  N2    CA2   single    1.430  0.020  1.430
 0ED  N2    H2    single    0.860  0.020  1.020
 0ED  CA2   C9    single    1.530  0.020  1.530
 0ED  CA2   CB2   single    1.539  0.020  1.539
 0ED  CA2   HA3   single    0.970  0.020  1.090
 0ED  C9    O3    double    1.220  0.020  1.220
 0ED  CB2   CG2   single    1.504  0.020  1.504
 0ED  CB2   HB22  single    0.970  0.020  1.090
 0ED  CB2   HB31  single    0.970  0.020  1.090
 0ED  CG2   CD11  aromatic  1.393  0.020  1.393
 0ED  CG2   CD21  aromatic  1.393  0.020  1.393
 0ED  CD11  CE1   aromatic  1.389  0.020  1.389
 0ED  CD11  HD1   single    0.930  0.020  1.080
 0ED  CD21  CE2   aromatic  1.389  0.020  1.389
 0ED  CD21  HD2   single    0.930  0.020  1.080
 0ED  CE1   CZ    aromatic  1.389  0.020  1.389
 0ED  CE1   HE1   single    0.930  0.020  1.080
 0ED  CE2   CZ    aromatic  1.389  0.020  1.389
 0ED  CE2   HE21  single    0.930  0.020  1.080
 0ED  CZ    HZ    single    0.930  0.020  1.080
 0ED  O11   C21   single    1.411  0.020  1.411
 0ED  O11   C61   single    1.410  0.020  1.410
 0ED  C21   C31   single    1.517  0.020  1.517
 0ED  C21   H211  single    0.970  0.020  1.090
 0ED  C21   H221  single    0.970  0.020  1.090
 0ED  C31   N4    single    1.452  0.020  1.452
 0ED  C31   H31   single    0.970  0.020  1.090
 0ED  C31   H32   single    0.970  0.020  1.090
 0ED  N4    C51   single    1.453  0.020  1.453
 0ED  N4    C1'   single    1.448  0.020  1.448
 0ED  C51   C61   single    1.517  0.020  1.517
 0ED  C51   H511  single    0.970  0.020  1.090
 0ED  C51   H52   single    0.970  0.020  1.090
 0ED  C61   H611  single    0.970  0.020  1.090
 0ED  C61   H62   single    0.970  0.020  1.090
 0ED  C1'   C2'   single    1.526  0.020  1.526
 0ED  C1'   H1'1  single    0.970  0.020  1.090
 0ED  C1'   H1'2  single    0.970  0.020  1.090
 0ED  C2'   N2'   single    1.445  0.020  1.445
 0ED  C2'   H2'1  single    0.970  0.020  1.090
 0ED  C2'   H2'2  single    0.970  0.020  1.090
 0ED  N2'   HN21  single    0.860  0.020  1.020
 0ED  C1    N     single    1.343  0.020  1.343
 0ED  CG    N1    single    1.446  0.020  1.446
 0ED  C     N2    single    1.339  0.020  1.339
 0ED  C9    N2'   single    1.343  0.020  1.343

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
 0ED  N     C1    O2    110.90  3.000
 0ED  N     C1    O1    125.55  3.000
 0ED  O2    C1    O1    123.54  3.000
 0ED  C2    O2    C1    116.69  3.000
 0ED  H22   C2    H21   107.99  3.000
 0ED  H22   C2    C3    110.52  3.000
 0ED  H21   C2    C3    110.73  3.000
 0ED  H22   C2    O2    110.07  3.000
 0ED  H21   C2    O2    110.42  3.000
 0ED  C3    C2    O2    107.12  3.000
 0ED  C8    C3    C4    119.08  3.000
 0ED  C8    C3    C2    120.12  3.000
 0ED  C4    C3    C2    120.80  3.000
 0ED  H41   C4    C5    119.78  3.000
 0ED  H41   C4    C3    119.66  3.000
 0ED  C5    C4    C3    120.56  3.000
 0ED  H51   C5    C6    120.11  3.000
 0ED  H51   C5    C4    119.90  3.000
 0ED  C6    C5    C4    119.99  3.000
 0ED  H61   C6    C7    120.09  3.000
 0ED  H61   C6    C5    120.10  3.000
 0ED  C7    C6    C5    119.81  3.000
 0ED  H71   C7    C8    119.93  3.000
 0ED  H71   C7    C6    120.03  3.000
 0ED  C8    C7    C6    120.04  3.000
 0ED  H81   C8    C7    119.75  3.000
 0ED  H81   C8    C3    119.73  3.000
 0ED  C7    C8    C3    120.52  3.000
 0ED  H     N     CA    114.00  3.000
 0ED  H     N     C1    118.28  3.000
 0ED  CA    N     C1    122.34  3.000
 0ED  HA2   CA    HA1   106.87  3.000
 0ED  HA2   CA    CB    110.67  3.000
 0ED  HA1   CA    CB    109.87  3.000
 0ED  HA2   CA    N     109.04  3.000
 0ED  HA1   CA    N     107.53  3.000
 0ED  CB    CA    N     110.40  1.500
 0ED  HB2   CB    HB1   106.75  3.000
 0ED  HB2   CB    CG    108.67  3.000
 0ED  HB1   CB    CG    109.63  3.000
 0ED  HB2   CB    CA    109.26  3.000
 0ED  HB1   CB    CA    109.23  3.000
 0ED  CG    CB    CA    113.10  3.000
 0ED  HG1   CG    N1    108.16  3.000
 0ED  N1    CG    CD    117.40  3.000
 0ED  HG1   CG    CD    106.57  3.000
 0ED  N1    CG    CB    109.15  3.000
 0ED  HG1   CG    CB    106.97  3.000
 0ED  CD    CG    CB    108.12  3.000
 0ED  OE2   CD    OE1   125.32  3.000
 0ED  OE2   CD    CG    116.15  3.000
 0ED  OE1   CD    CG    118.49  3.000
 0ED  H1    N1    CA1   112.00  3.000
 0ED  H1    N1    CG    110.69  3.000
 0ED  CA1   N1    CG    118.24  3.000
 0ED  HA    CA1   CB1   108.66  3.000
 0ED  HA    CA1   C     105.12  3.000
 0ED  CB1   CA1   C     110.65  3.000
 0ED  HA    CA1   N1    109.62  3.000
 0ED  CB1   CA1   N1    111.29  3.000
 0ED  C     CA1   N1    111.29  3.000
 0ED  N2    C     O     123.21  3.000
 0ED  N2    C     CA1   113.92  3.000
 0ED  O     C     CA1   122.87  3.000
 0ED  HB3   CB1   HB21  106.57  3.000
 0ED  HB3   CB1   CG1   108.51  3.000
 0ED  HB21  CB1   CG1   109.03  3.000
 0ED  HB3   CB1   CA1   109.78  3.000
 0ED  HB21  CB1   CA1   108.16  3.000
 0ED  CG1   CB1   CA1   114.50  3.000
 0ED  HG    CG1   CD2   108.78  3.000
 0ED  HG    CG1   CD1   107.84  3.000
 0ED  CD2   CG1   CD1   110.00  3.000
 0ED  HG    CG1   CB1   108.24  3.000
 0ED  CD2   CG1   CB1   111.92  3.000
 0ED  CD1   CG1   CB1   109.94  3.000
 0ED  HD13  CD1   HD12  107.64  3.000
 0ED  HD13  CD1   HD11  107.61  3.000
 0ED  HD12  CD1   HD11  107.60  3.000
 0ED  HD13  CD1   CG1   111.48  3.000
 0ED  HD12  CD1   CG1   111.42  3.000
 0ED  HD11  CD1   CG1   110.89  3.000
 0ED  HD23  CD2   HD22  107.77  3.000
 0ED  HD23  CD2   HD21  107.46  3.000
 0ED  HD22  CD2   HD21  107.19  3.000
 0ED  HD23  CD2   CG1   110.49  3.000
 0ED  HD22  CD2   CG1   111.25  3.000
 0ED  HD21  CD2   CG1   112.46  3.000
 0ED  H2    N2    CA2   120.02  3.000
 0ED  H2    N2    C     117.01  3.000
 0ED  CA2   N2    C     122.03  3.000
 0ED  HA3   CA2   CB2   108.10  3.000
 0ED  HA3   CA2   C9    108.62  3.000
 0ED  CB2   CA2   C9    109.95  3.000
 0ED  HA3   CA2   N2    108.86  3.000
 0ED  CB2   CA2   N2    109.62  3.000
 0ED  C9    CA2   N2    111.61  3.000
 0ED  N2'   C9    O3    123.66  3.000
 0ED  N2'   C9    CA2   114.26  3.000
 0ED  O3    C9    CA2   122.06  3.000
 0ED  HB31  CB2   HB22  106.73  3.000
 0ED  HB31  CB2   CG2   109.79  3.000
 0ED  HB22  CB2   CG2   110.85  3.000
 0ED  HB31  CB2   CA2   108.85  3.000
 0ED  HB22  CB2   CA2   109.33  3.000
 0ED  CG2   CB2   CA2   111.17  3.000
 0ED  CD21  CG2   CD11  118.56  3.000
 0ED  CD21  CG2   CB2   119.99  3.000
 0ED  CD11  CG2   CB2   121.39  3.000
 0ED  HD1   CD11  CE1   119.80  3.000
 0ED  HD1   CD11  CG2   119.47  3.000
 0ED  CE1   CD11  CG2   120.73  3.000
 0ED  HD2   CD21  CE2   119.60  3.000
 0ED  HD2   CD21  CG2   119.50  3.000
 0ED  CE2   CD21  CG2   120.90  3.000
 0ED  HE1   CE1   CZ    119.76  3.000
 0ED  HE1   CE1   CD11  120.05  3.000
 0ED  CZ    CE1   CD11  120.19  3.000
 0ED  HE21  CE2   CZ    120.16  3.000
 0ED  HE21  CE2   CD21  119.81  3.000
 0ED  CZ    CE2   CD21  120.03  3.000
 0ED  HZ    CZ    CE2   120.31  3.000
 0ED  HZ    CZ    CE1   120.12  3.000
 0ED  CE2   CZ    CE1   119.58  3.000
 0ED  C61   O11   C21   110.70  3.000
 0ED  H221  C21   H211  107.98  3.000
 0ED  H221  C21   C31   109.29  3.000
 0ED  H211  C21   C31   110.06  3.000
 0ED  H221  C21   O11   110.38  3.000
 0ED  H211  C21   O11   107.48  3.000
 0ED  C31   C21   O11   111.57  3.000
 0ED  H32   C31   H31   107.19  3.000
 0ED  H32   C31   N4    109.41  3.000
 0ED  H31   C31   N4    111.84  3.000
 0ED  H32   C31   C21   108.88  3.000
 0ED  H31   C31   C21   109.33  3.000
 0ED  N4    C31   C21   110.11  3.000
 0ED  C1'   N4    C51   112.90  3.000
 0ED  C1'   N4    C31   111.99  3.000
 0ED  C51   N4    C31   109.45  3.000
 0ED  H52   C51   H511  107.07  3.000
 0ED  H52   C51   C61   108.11  3.000
 0ED  H511  C51   C61   109.75  3.000
 0ED  H52   C51   N4    110.38  3.000
 0ED  H511  C51   N4    111.39  3.000
 0ED  C61   C51   N4    110.04  3.000
 0ED  H62   C61   H611  107.99  3.000
 0ED  H62   C61   C51   110.06  3.000
 0ED  H611  C61   C51   109.11  3.000
 0ED  H62   C61   O11   107.47  3.000
 0ED  H611  C61   O11   110.42  3.000
 0ED  C51   C61   O11   111.71  3.000
 0ED  H1'2  C1'   H1'1  106.74  3.000
 0ED  H1'2  C1'   C2'   108.11  3.000
 0ED  H1'1  C1'   C2'   109.56  3.000
 0ED  H1'2  C1'   N4    108.11  3.000
 0ED  H1'1  C1'   N4    112.12  3.000
 0ED  C2'   C1'   N4    111.97  3.000
 0ED  H2'2  C2'   H2'1  107.29  3.000
 0ED  H2'2  C2'   N2'   108.46  3.000
 0ED  H2'1  C2'   N2'   108.14  3.000
 0ED  H2'2  C2'   C1'   111.37  3.000
 0ED  H2'1  C2'   C1'   109.42  3.000
 0ED  N2'   C2'   C1'   112.00  3.000
 0ED  HN21  N2'   C2'   117.51  3.000
 0ED  HN21  N2'   C9    118.75  3.000
 0ED  C2'   N2'   C9    123.63  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
 0ED  CONST_01  C6    C5    C4    C3       0.00   0.0  0
 0ED  CONST_02  C6    C7    C8    C3       0.00   0.0  0
 0ED  CONST_03  C7    C8    C3    C4       0.00   0.0  0
 0ED  CONST_04  C7    C6    C5    C4       0.00   0.0  0
 0ED  CONST_05  C8    C3    C4    C5       0.00   0.0  0
 0ED  CONST_06  C8    C7    C6    C5       0.00   0.0  0
 0ED  CONST_07  CZ    CE1   CD11  CG2      0.00   0.0  0
 0ED  CONST_08  CZ    CE2   CD21  CG2      0.00   0.0  0
 0ED  CONST_09  CE2   CD21  CG2   CD11     0.00   0.0  0
 0ED  CONST_10  CE2   CZ    CE1   CD11     0.00   0.0  0
 0ED  CONST_11  CE1   CD11  CG2   CD21     0.00   0.0  0
 0ED  CONST_12  CE1   CZ    CE2   CD21     0.00   0.0  0
 0ED  CONST_13  C5    C4    C3    C2     180.00   0.0  0
 0ED  CONST_14  C7    C8    C3    C2     180.00   0.0  0
 0ED  CONST_15  CE1   CD11  CG2   CB2    180.00   0.0  0
 0ED  CONST_16  CE2   CD21  CG2   CB2    180.00   0.0  0
 0ED  CONST_17  H51   C5    C4    C3     180.00   0.0  0
 0ED  CONST_18  H71   C7    C8    C3     180.00   0.0  0
 0ED  CONST_19  H81   C8    C3    C4     180.00   0.0  0
 0ED  CONST_20  H61   C6    C5    C4     180.00   0.0  0
 0ED  CONST_21  H41   C4    C5    C6     180.00   0.0  0
 0ED  CONST_22  HE1   CE1   CD11  CG2    180.00   0.0  0
 0ED  CONST_23  HE21  CE2   CD21  CG2    180.00   0.0  0
 0ED  CONST_24  HD2   CD21  CG2   CD11   180.00   0.0  0
 0ED  CONST_25  HZ    CZ    CE1   CD11   180.00   0.0  0
 0ED  CONST_26  HD1   CD11  CG2   CD21   180.00   0.0  0
 0ED  CONST_27  CA2   N2    C     CA1    180.00   0.0  0
 0ED  CONST_28  CA2   N2    C     O        0.00   0.0  0
 0ED  CONST_29  C2'   N2'   C9    CA2    180.00   0.0  0
 0ED  CONST_30  C2'   N2'   C9    O3       0.00   0.0  0
 0ED  CONST_31  H2    N2    C     CA1      0.00   0.0  0
 0ED  CONST_32  HN21  N2'   C9    CA2      0.00   0.0  0
 0ED  Var_01    N4    C31   C21   O11    -57.51  30.0  1
 0ED  Var_02    N4    C51   C61   O11     57.37  30.0  1
 0ED  Var_03    C51   C61   O11   C21    -57.18  30.0  1
 0ED  Var_04    C51   N4    C31   C21     56.85  30.0  1
 0ED  Var_05    C61   C51   N4    C31    -56.73  30.0  1
 0ED  Var_06    C4    C3    C2    O2     105.05  30.0  2
 0ED  Var_07    CD11  CG2   CB2   CA2     92.21  30.0  2
 0ED  Var_08    C2'   C1'   N4    C31    162.81  30.0  3
 0ED  Var_09    C3    C2    O2    C1     176.94  30.0  3
 0ED  Var_10    N2'   C2'   C1'   N4    -176.41  30.0  3
 0ED  Var_11    CB    CA    N     C1      86.23  30.0  3
 0ED  Var_12    CA    N     C1    O1       8.29  30.0  2
 0ED  Var_13    N     C1    O2    C2    -177.03  30.0  1
 0ED  Var_14    CG    CB    CA    N      176.48  30.0  3
 0ED  Var_15    CD1   CG1   CB1   CA1    171.49  30.0  3
 0ED  Var_16    C1'   C2'   N2'   C9     -86.06  30.0  1
 0ED  Var_17    HD11  CD1   CG1   CB1     62.30  30.0  3
 0ED  Var_18    HD21  CD2   CG1   CB1     59.99  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
 0ED  chir_01  CG   CB  CD   N1  positiv
 0ED  chir_02  CA1  N1  CB1  C   negativ
 0ED  chir_03  CA2  N2  CB2  C9  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
 0ED  plan-1  C2    0.020
 0ED  plan-1  C3    0.020
 0ED  plan-1  C4    0.020
 0ED  plan-1  C5    0.020
 0ED  plan-1  C6    0.020
 0ED  plan-1  C7    0.020
 0ED  plan-1  C8    0.020
 0ED  plan-1  H41   0.020
 0ED  plan-1  H51   0.020
 0ED  plan-1  H61   0.020
 0ED  plan-1  H71   0.020
 0ED  plan-1  H81   0.020
 0ED  plan-2  CB2   0.020
 0ED  plan-2  CG2   0.020
 0ED  plan-2  CD11  0.020
 0ED  plan-2  CD21  0.020
 0ED  plan-2  CE1   0.020
 0ED  plan-2  CE2   0.020
 0ED  plan-2  CZ    0.020
 0ED  plan-2  HD1   0.020
 0ED  plan-2  HD2   0.020
 0ED  plan-2  HE1   0.020
 0ED  plan-2  HE21  0.020
 0ED  plan-2  HZ    0.020
 0ED  plan-3  CA1   0.020
 0ED  plan-3  C     0.020
 0ED  plan-3  O     0.020
 0ED  plan-3  N2    0.020
 0ED  plan-3  CA2   0.020
 0ED  plan-3  H2    0.020
 0ED  plan-4  CA2   0.020
 0ED  plan-4  C9    0.020
 0ED  plan-4  O3    0.020
 0ED  plan-4  C2'   0.020
 0ED  plan-4  N2'   0.020
 0ED  plan-4  HN21  0.020
 0ED  plan-5  CG    0.020
 0ED  plan-5  CD    0.020
 0ED  plan-5  OE1   0.020
 0ED  plan-5  OE2   0.020
 0ED  plan-6  C1    0.020
 0ED  plan-6  O1    0.020
 0ED  plan-6  O2    0.020
 0ED  plan-6  N     0.020

