# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 10:23:35 2021
#   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  92  45  .  2022-03-08  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

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   0.738  29.6610  46.1553  -0.1926
 0ED  O1    O  O     0  -0.515  29.5189  46.8761   0.7754
 0ED  O2    O  O2    0  -0.478  30.8481  45.8986  -0.7568
 0ED  C2    C  CH2   0  -0.248  31.9920  46.5174  -0.1648
 0ED  C3    C  CR6   0   0.068  32.3426  45.9375   1.1774
 0ED  C4    C  CR16  0  -0.295  32.6749  44.5905   1.3018
 0ED  C5    C  CR16  0  -0.245  33.0017  44.0564   2.5405
 0ED  C6    C  CR16  0  -0.265  33.0125  44.8670   3.6688
 0ED  C7    C  CR16  0  -0.245  32.6930  46.2130   3.5510
 0ED  C8    C  CR16  0  -0.284  32.3528  46.7405   2.3125
 0ED  N     N  NH1   0  -0.654  28.6519  45.5294  -0.8217
 0ED  CA    C  CH2   0  -0.315  28.6981  44.7323  -2.0299
 0ED  CB    C  CH2   0  -0.457  28.7270  43.2287  -1.7700
 0ED  CG    C  CH1   0  -0.200  30.0777  42.6995  -1.2928
 0ED  CD    C  C     0   0.571  31.1454  42.8605  -2.3691
 0ED  OE1   O  O     0  -0.443  30.9228  42.9401  -3.5527
 0ED  OE2   O  OH1   0  -0.585  32.3718  42.8520  -1.8664
 0ED  N1    N  NH1   0  -0.600  30.1304  41.3072  -0.8766
 0ED  CA1   C  CH1   0  -0.224  29.4647  40.3210  -1.7060
 0ED  C     C  C     0   0.564  28.0189  40.0939  -1.2669
 0ED  O     O  O     0  -0.491  27.7545  39.9036  -0.0880
 0ED  CB1   C  CH2   0  -0.395  30.2188  38.9890  -1.6025
 0ED  CG1   C  CH1   0  -0.256  29.6684  37.8253  -2.4303
 0ED  CD1   C  CH3   0  -0.654  29.7162  38.1072  -3.9295
 0ED  CD2   C  CH3   0  -0.649  30.4562  36.5582  -2.1097
 0ED  N2    N  NH1   0  -0.620  27.1018  40.0724  -2.2471
 0ED  CA2   C  CH1   0  -0.239  25.7187  39.7182  -2.0510
 0ED  C9    C  C     0   0.575  25.4057  38.4805  -2.8927
 0ED  O3    O  O     0  -0.489  25.7195  38.4406  -4.0738
 0ED  CB2   C  CH2   0  -0.518  24.7784  40.8570  -2.4534
 0ED  CG2   C  CR6   0   0.160  25.0011  42.1345  -1.6891
 0ED  CD11  C  CR16  0  -0.292  25.0860  42.1490  -0.2976
 0ED  CD21  C  CR16  0  -0.317  25.0765  43.3464  -2.3688
 0ED  CE1   C  CR16  0  -0.240  25.2350  43.3431   0.3925
 0ED  CE2   C  CR16  0  -0.244  25.2082  44.5467  -1.6817
 0ED  CZ    C  CR16  0  -0.297  25.2898  44.5491  -0.2963
 0ED  O11   O  O2    0  -0.488  20.7764  38.8048  -5.2054
 0ED  C21   C  CH2   0  -0.178  20.5159  38.7788  -3.8183
 0ED  C31   C  CH2   0  -0.307  21.6842  38.1896  -3.0485
 0ED  N4    N  NT    0  -0.418  21.9539  36.8586  -3.5472
 0ED  C51   C  CH2   0  -0.309  22.2317  36.8804  -4.9670
 0ED  C61   C  CH2   0  -0.178  21.0603  37.5129  -5.6975
 0ED  C1'   C  CH2   0  -0.318  22.8231  36.0197  -2.7574
 0ED  C2'   C  CH2   0  -0.304  24.3334  36.2559  -2.8339
 0ED  N2'   N  NH1   0  -0.625  24.7640  37.5035  -2.2424
 0ED  H21   H  HCH2  0   0.261  32.7928  46.3354  -0.8812
 0ED  H22   H  HCH2  0   0.252  31.8497  47.5971  -0.0916
 0ED  H41   H  HCR6  0   0.261  32.6884  43.9521   0.4273
 0ED  H51   H  HCR6  0   0.256  33.2543  43.0072   2.6236
 0ED  H61   H  HCR6  0   0.256  33.2713  44.4516   4.6341
 0ED  H71   H  HCR6  0   0.256  32.6965  46.8517   4.4248
 0ED  H81   H  HCR6  0   0.250  32.0908  47.7879   2.2273
 0ED  H     H  HNH1  0   0.398  27.7462  45.6558  -0.3987
 0ED  HA1   H  HCH2  0   0.264  27.7986  44.9655  -2.5986
 0ED  HA2   H  HCH2  0   0.258  29.5329  45.0542  -2.6495
 0ED  HB1   H  HCH2  0   0.259  27.9669  42.9986  -1.0188
 0ED  HB2   H  HCH2  0   0.233  28.4203  42.7183  -2.6845
 0ED  HG1   H  HCH1  0   0.274  30.3997  43.2776  -0.4231
 0ED  HE2   H  HOH1  0   0.479  33.0241  42.9121  -2.5806
 0ED  H1    H  HNH1  0   0.361  29.8463  41.2065   0.0885
 0ED  HA    H  HCH1  0   0.250  29.4960  40.6623  -2.7443
 0ED  HB21  H  HCH2  0   0.231  31.2540  39.1813  -1.9016
 0ED  HB3   H  HCH2  0   0.228  30.2495  38.6998  -0.5471
 0ED  HG    H  HCH1  0   0.224  28.6251  37.6438  -2.1485
 0ED  HD11  H  HCH3  0   0.219  29.0690  38.9317  -4.2301
 0ED  HD12  H  HCH3  0   0.217  30.7332  38.3539  -4.2444
 0ED  HD13  H  HCH3  0   0.230  29.3961  37.2334  -4.4992
 0ED  HD21  H  HCH3  0   0.227  30.0625  35.6994  -2.6555
 0ED  HD22  H  HCH3  0   0.215  31.5073  36.6731  -2.3853
 0ED  HD23  H  HCH3  0   0.225  30.4165  36.3221  -1.0448
 0ED  H2    H  HNH1  0   0.399  27.3967  40.2552  -3.1934
 0ED  HA3   H  HCH1  0   0.284  25.5891  39.4960  -0.9920
 0ED  HB22  H  HCH2  0   0.261  24.8822  41.0483  -3.5241
 0ED  HB31  H  HCH2  0   0.267  23.7489  40.5179  -2.2994
 0ED  HD1   H  HCR6  0   0.249  25.0276  41.2243   0.2631
 0ED  HD2   H  HCR6  0   0.250  25.0192  43.3545  -3.4510
 0ED  HE1   H  HCR6  0   0.256  25.2978  43.3334   1.4730
 0ED  HE21  H  HCR6  0   0.261  25.2458  45.4786  -2.2320
 0ED  HZ    H  HCR6  0   0.262  25.3843  45.4819   0.2464
 0ED  H221  H  HCH2  0   0.198  19.6088  38.1949  -3.6064
 0ED  H31   H  HCH2  0   0.200  22.5431  38.8702  -3.1430
 0ED  H32   H  HCH2  0   0.238  21.4268  38.1393  -1.9876
 0ED  H511  H  HCH2  0   0.203  23.1558  37.4294  -5.2138
 0ED  H52   H  HCH2  0   0.239  22.3623  35.8568  -5.3296
 0ED  H611  H  HCH2  0   0.197  20.1796  36.8625  -5.5972
 0ED  H62   H  HCH2  0   0.233  21.2865  37.6127  -6.7603
 0ED  H1'1  H  HCH2  0   0.238  22.4996  36.0826  -1.7140
 0ED  H1'2  H  HCH2  0   0.242  22.6606  34.9807  -3.0628
 0ED  H2'1  H  HCH2  0   0.252  24.8261  35.4296  -2.3144
 0ED  H2'2  H  HCH2  0   0.255  24.6792  36.2270  -3.8658
 0ED  HN21  H  HNH1  0   0.403  24.5728  37.6320  -1.2612
 0ED  H211  H  HCH2  0   0.233  20.3362  39.8081  -3.5031

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    1.339  0.020  1.339
 0ED  O2    C2    single    1.429  0.020  1.429
 0ED  C2    C3    single    1.504  0.020  1.504
 0ED  C2    H21   single    0.970  0.020  1.090
 0ED  C2    H22   single    0.970  0.020  1.090
 0ED  C3    C4    aromatic  1.393  0.020  1.393
 0ED  C3    C8    aromatic  1.390  0.020  1.390
 0ED  C4    C5    aromatic  1.388  0.020  1.388
 0ED  C4    H41   single    0.930  0.020  1.080
 0ED  C5    C6    aromatic  1.389  0.020  1.389
 0ED  C5    H51   single    0.930  0.020  1.080
 0ED  C6    C7    aromatic  1.388  0.020  1.388
 0ED  C6    H61   single    0.930  0.020  1.080
 0ED  C7    C8    aromatic  1.389  0.020  1.389
 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    1.527  0.020  1.527
 0ED  CB    HB1   single    0.970  0.020  1.090
 0ED  CB    HB2   single    0.970  0.020  1.090
 0ED  CG    CD    single    1.525  0.020  1.525
 0ED  CG    HG1   single    0.970  0.020  1.090
 0ED  CD    OE1   double    1.207  0.020  1.207
 0ED  CD    OE2   single    1.325  0.020  1.325
 0ED  OE2   HE2   single    0.850  0.020  0.980
 0ED  N1    CA1   single    1.450  0.020  1.450
 0ED  N1    H1    single    0.890  0.020  1.040
 0ED  CA1   C     single    1.528  0.020  1.528
 0ED  CA1   CB1   single    1.534  0.020  1.534
 0ED  CA1   HA    single    0.970  0.020  1.090
 0ED  C     O     double    1.231  0.020  1.231
 0ED  CB1   CG1   single    1.530  0.020  1.530
 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    1.441  0.020  1.441
 0ED  N2    H2    single    0.860  0.020  1.020
 0ED  CA2   C9    single    1.529  0.020  1.529
 0ED  CA2   CB2   single    1.531  0.020  1.531
 0ED  CA2   HA3   single    0.970  0.020  1.090
 0ED  C9    O3    double    1.223  0.020  1.223
 0ED  CB2   CG2   single    1.505  0.020  1.505
 0ED  CB2   HB22  single    0.970  0.020  1.090
 0ED  CB2   HB31  single    0.970  0.020  1.090
 0ED  CG2   CD11  aromatic  1.394  0.020  1.394
 0ED  CG2   CD21  aromatic  1.392  0.020  1.392
 0ED  CD11  CE1   aromatic  1.387  0.020  1.387
 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  1.390  0.020  1.390
 0ED  CE1   HE1   single    0.930  0.020  1.080
 0ED  CE2   CZ    aromatic  1.388  0.020  1.388
 0ED  CE2   HE21  single    0.930  0.020  1.080
 0ED  CZ    HZ    single    0.930  0.020  1.080
 0ED  O11   C21   single    1.412  0.020  1.412
 0ED  O11   C61   single    1.411  0.020  1.411
 0ED  C21   C31   single    1.518  0.020  1.518
 0ED  C21   H211  single    0.970  0.020  1.090
 0ED  C21   H221  single    0.970  0.020  1.090
 0ED  C31   N4    single    1.447  0.020  1.447
 0ED  C31   H31   single    0.970  0.020  1.090
 0ED  C31   H32   single    0.970  0.020  1.090
 0ED  N4    C51   single    1.447  0.020  1.447
 0ED  N4    C1'   single    1.443  0.020  1.443
 0ED  C51   C61   single    1.518  0.020  1.518
 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    1.531  0.020  1.531
 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    1.446  0.020  1.446
 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    1.344  0.020  1.344
 0ED  CG    N1    single    1.454  0.020  1.454
 0ED  C     N2    single    1.342  0.020  1.342
 0ED  C9    N2'   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
 0ED  N     C1    O2    112.28  3.000
 0ED  N     C1    O1    124.15  3.000
 0ED  O2    C1    O1    123.57  3.000
 0ED  C2    O2    C1    116.88  3.000
 0ED  H22   C2    H21   107.76  3.000
 0ED  H22   C2    C3    110.61  3.000
 0ED  H21   C2    C3    110.55  3.000
 0ED  H22   C2    O2    110.60  3.000
 0ED  H21   C2    O2    104.10  3.000
 0ED  C3    C2    O2    112.92  3.000
 0ED  C8    C3    C4    118.93  3.000
 0ED  C8    C3    C2    120.51  3.000
 0ED  C4    C3    C2    120.55  3.000
 0ED  H41   C4    C5    119.41  3.000
 0ED  H41   C4    C3    120.06  3.000
 0ED  C5    C4    C3    120.53  3.000
 0ED  H51   C5    C6    120.09  3.000
 0ED  H51   C5    C4    119.76  3.000
 0ED  C6    C5    C4    120.14  3.000
 0ED  H61   C6    C7    120.18  3.000
 0ED  H61   C6    C5    120.16  3.000
 0ED  C7    C6    C5    119.66  3.000
 0ED  H71   C7    C8    119.78  3.000
 0ED  H71   C7    C6    120.19  3.000
 0ED  C8    C7    C6    120.03  3.000
 0ED  H81   C8    C7    119.79  3.000
 0ED  H81   C8    C3    119.51  3.000
 0ED  C7    C8    C3    120.70  3.000
 0ED  H     N     CA    114.00  3.000
 0ED  H     N     C1    114.84  3.000
 0ED  CA    N     C1    128.53  3.000
 0ED  HA2   CA    HA1   105.84  3.000
 0ED  HA2   CA    CB    111.95  3.000
 0ED  HA1   CA    CB    108.39  3.000
 0ED  HA2   CA    N     109.67  3.000
 0ED  HA1   CA    N     106.94  3.000
 0ED  CB    CA    N     110.40  1.500
 0ED  HB2   CB    HB1   106.37  3.000
 0ED  HB2   CB    CG    110.39  3.000
 0ED  HB1   CB    CG    109.11  3.000
 0ED  HB2   CB    CA    108.23  3.000
 0ED  HB1   CB    CA    108.14  3.000
 0ED  CG    CB    CA    114.29  3.000
 0ED  HG1   CG    N1    105.55  3.000
 0ED  N1    CG    CD    106.13  3.000
 0ED  HG1   CG    CD    107.44  3.000
 0ED  N1    CG    CB    116.96  3.000
 0ED  HG1   CG    CB    109.02  3.000
 0ED  CD    CG    CB    111.24  3.000
 0ED  OE2   CD    OE1   122.89  3.000
 0ED  OE2   CD    CG    112.31  3.000
 0ED  OE1   CD    CG    124.75  3.000
 0ED  HE2   OE2   CD    110.06  3.000
 0ED  H1    N1    CA1   110.43  3.000
 0ED  H1    N1    CG    111.00  3.000
 0ED  CA1   N1    CG    118.08  3.000
 0ED  HA    CA1   CB1   108.72  3.000
 0ED  HA    CA1   C     110.26  3.000
 0ED  CB1   CA1   C     108.47  3.000
 0ED  HA    CA1   N1    108.52  3.000
 0ED  CB1   CA1   N1    109.04  3.000
 0ED  C     CA1   N1    111.78  3.000
 0ED  N2    C     O     123.62  3.000
 0ED  N2    C     CA1   116.03  3.000
 0ED  O     C     CA1   120.31  3.000
 0ED  HB3   CB1   HB21  106.46  3.000
 0ED  HB3   CB1   CG1   109.31  3.000
 0ED  HB21  CB1   CG1   109.02  3.000
 0ED  HB3   CB1   CA1   107.95  3.000
 0ED  HB21  CB1   CA1   107.09  3.000
 0ED  CG1   CB1   CA1   116.54  3.000
 0ED  HG    CG1   CD2   107.45  3.000
 0ED  HG    CG1   CD1   108.24  3.000
 0ED  CD2   CG1   CD1   110.09  3.000
 0ED  HG    CG1   CB1   109.22  3.000
 0ED  CD2   CG1   CB1   109.39  3.000
 0ED  CD1   CG1   CB1   112.31  3.000
 0ED  HD13  CD1   HD12  107.65  3.000
 0ED  HD13  CD1   HD11  106.70  3.000
 0ED  HD12  CD1   HD11  107.59  3.000
 0ED  HD13  CD1   CG1   110.84  3.000
 0ED  HD12  CD1   CG1   110.73  3.000
 0ED  HD11  CD1   CG1   113.07  3.000
 0ED  HD23  CD2   HD22  107.68  3.000
 0ED  HD23  CD2   HD21  107.74  3.000
 0ED  HD22  CD2   HD21  107.68  3.000
 0ED  HD23  CD2   CG1   111.46  3.000
 0ED  HD22  CD2   CG1   110.87  3.000
 0ED  HD21  CD2   CG1   111.23  3.000
 0ED  H2    N2    CA2   116.95  3.000
 0ED  H2    N2    C     118.87  3.000
 0ED  CA2   N2    C     124.06  3.000
 0ED  HA3   CA2   CB2   109.52  3.000
 0ED  HA3   CA2   C9    110.21  3.000
 0ED  CB2   CA2   C9    109.37  3.000
 0ED  HA3   CA2   N2    107.25  3.000
 0ED  CB2   CA2   N2    111.77  3.000
 0ED  C9    CA2   N2    108.69  3.000
 0ED  N2'   C9    O3    124.68  3.000
 0ED  N2'   C9    CA2   114.95  3.000
 0ED  O3    C9    CA2   120.37  3.000
 0ED  HB31  CB2   HB22  106.35  3.000
 0ED  HB31  CB2   CG2   109.31  3.000
 0ED  HB22  CB2   CG2   109.57  3.000
 0ED  HB31  CB2   CA2   108.07  3.000
 0ED  HB22  CB2   CA2   109.24  3.000
 0ED  CG2   CB2   CA2   114.01  3.000
 0ED  CD21  CG2   CD11  118.37  3.000
 0ED  CD21  CG2   CB2   119.94  3.000
 0ED  CD11  CG2   CB2   121.65  3.000
 0ED  HD1   CD11  CE1   118.90  3.000
 0ED  HD1   CD11  CG2   120.30  3.000
 0ED  CE1   CD11  CG2   120.80  3.000
 0ED  HD2   CD21  CE2   119.50  3.000
 0ED  HD2   CD21  CG2   119.43  3.000
 0ED  CE2   CD21  CG2   121.07  3.000
 0ED  HE1   CE1   CZ    120.01  3.000
 0ED  HE1   CE1   CD11  119.68  3.000
 0ED  CZ    CE1   CD11  120.31  3.000
 0ED  HE21  CE2   CZ    120.25  3.000
 0ED  HE21  CE2   CD21  119.70  3.000
 0ED  CZ    CE2   CD21  120.05  3.000
 0ED  HZ    CZ    CE2   120.44  3.000
 0ED  HZ    CZ    CE1   120.15  3.000
 0ED  CE2   CZ    CE1   119.40  3.000
 0ED  C61   O11   C21   111.28  3.000
 0ED  H221  C21   H211  108.02  3.000
 0ED  H221  C21   C31   109.33  3.000
 0ED  H211  C21   C31   110.27  3.000
 0ED  H221  C21   O11   110.57  3.000
 0ED  H211  C21   O11   107.27  3.000
 0ED  C31   C21   O11   111.31  3.000
 0ED  H32   C31   H31   107.20  3.000
 0ED  H32   C31   N4    109.65  3.000
 0ED  H31   C31   N4    113.21  3.000
 0ED  H32   C31   C21   109.20  3.000
 0ED  H31   C31   C21   108.49  3.000
 0ED  N4    C31   C21   109.01  3.000
 0ED  C1'   N4    C51   115.47  3.000
 0ED  C1'   N4    C31   117.28  3.000
 0ED  C51   N4    C31   111.11  3.000
 0ED  H52   C51   H511  106.95  3.000
 0ED  H52   C51   C61   108.81  3.000
 0ED  H511  C51   C61   109.36  3.000
 0ED  H52   C51   N4    109.52  3.000
 0ED  H511  C51   N4    112.83  3.000
 0ED  C61   C51   N4    109.28  3.000
 0ED  H62   C61   H611  108.00  3.000
 0ED  H62   C61   C51   110.29  3.000
 0ED  H611  C61   C51   109.13  3.000
 0ED  H62   C61   O11   107.31  3.000
 0ED  H611  C61   O11   110.40  3.000
 0ED  C51   C61   O11   111.64  3.000
 0ED  H1'2  C1'   H1'1  106.06  3.000
 0ED  H1'2  C1'   C2'   106.20  3.000
 0ED  H1'1  C1'   C2'   109.30  3.000
 0ED  H1'2  C1'   N4    108.03  3.000
 0ED  H1'1  C1'   N4    108.08  3.000
 0ED  C2'   C1'   N4    118.51  3.000
 0ED  H2'2  C2'   H2'1  106.69  3.000
 0ED  H2'2  C2'   N2'   108.42  3.000
 0ED  H2'1  C2'   N2'   108.87  3.000
 0ED  H2'2  C2'   C1'   110.89  3.000
 0ED  H2'1  C2'   C1'   107.72  3.000
 0ED  N2'   C2'   C1'   113.98  3.000
 0ED  HN21  N2'   C2'   116.85  3.000
 0ED  HN21  N2'   C9    118.11  3.000
 0ED  C2'   N2'   C9    125.03  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
 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  CONST_33  HE2   OE2   CD    CG     180.00   0.0  0
 0ED  Var_01    N4    C31   C21   O11    -57.39  30.0  1
 0ED  Var_02    N4    C51   C61   O11     56.15  30.0  1
 0ED  Var_03    C51   C61   O11   C21    -56.99  30.0  1
 0ED  Var_04    C51   N4    C31   C21     57.57  30.0  1
 0ED  Var_05    C61   C51   N4    C31    -56.96  30.0  1
 0ED  Var_06    C4    C3    C2    O2      60.65  30.0  2
 0ED  Var_07    CD11  CG2   CB2   CA2    -49.45  30.0  2
 0ED  Var_08    C2'   C1'   N4    C31    -78.21  30.0  3
 0ED  Var_09    C3    C2    O2    C1      70.70  30.0  3
 0ED  Var_10    N2'   C2'   C1'   N4      68.65  30.0  3
 0ED  Var_11    CB    CA    N     C1      99.25  30.0  3
 0ED  Var_12    CA    N     C1    O1     175.15  30.0  2
 0ED  Var_13    N     C1    O2    C2     179.95  30.0  1
 0ED  Var_14    CG    CB    CA    N      -75.67  30.0  3
 0ED  Var_15    CD1   CG1   CB1   CA1     62.60  30.0  3
 0ED  Var_16    C1'   C2'   N2'   C9    -120.27  30.0  2
 0ED  Var_17    HD11  CD1   CG1   CB1    -64.90  30.0  3
 0ED  Var_18    HD21  CD2   CG1   CB1    177.77  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-5  HE2   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

