# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 02:22:49 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl
#
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
 0E6  0E6  amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}methaniminium  peptide  69  36  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0E6
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
 0E6  C1    C   C     0   0.760   8.9691  64.5208  46.8178
 0E6  O1    O   O     0  -0.502   9.6462  64.1251  47.7441
 0E6  O2    O   O2    0  -0.480   8.1813  65.6020  46.8768
 0E6  C2    C   CH2   0  -0.249   8.1344  66.3008  48.1196
 0E6  C3    C   CR6   0   0.072   9.3720  67.1128  48.3810
 0E6  C4    C   CR16  0  -0.282   9.8396  68.0168  47.4296
 0E6  C5    C   CR16  0  -0.240  10.9624  68.7903  47.6870
 0E6  C6    C   CR16  0  -0.264  11.6254  68.6768  48.9031
 0E6  C7    C   CR16  0  -0.240  11.1621  67.7817  49.8571
 0E6  C8    C   CR16  0  -0.295  10.0452  66.9997  49.5918
 0E6  N     N   NH1   0  -0.650   8.8926  63.9495  45.6019
 0E6  CA    C   CH1   0  -0.244   9.5823  62.7366  45.2558
 0E6  C     C   C     0   0.585  10.2140  62.8979  43.8751
 0E6  O     O   O     0  -0.464   9.7825  63.6907  43.0588
 0E6  CB    C   CH2   0  -0.438   8.6426  61.5163  45.2317
 0E6  CG    C   CH2   0  -0.452   7.9549  61.2287  46.5603
 0E6  CD    C   CH2   0  -0.329   8.9268  60.7733  47.6449
 0E6  NE    N   NH1   0  -0.623   8.2887  60.5719  48.9330
 0E6  CZ    C   C     0   0.817   7.5982  59.4984  49.2980
 0E6  NH1   N   NH2   0  -0.811   7.4955  58.4472  48.4948
 0E6  NH2   N   NC2   1  -0.818   7.0124  59.4674  50.4897
 0E6  C21   C   C     0   0.440  11.9643  60.5934  41.8064
 0E6  O21   O   O     0  -0.353  12.8819  60.1894  41.1419
 0E6  C31   C   CH1   0  -0.266  11.9498  62.0071  42.3838
 0E6  N3    N   NH1   0  -0.640  11.2358  62.0530  43.6342
 0E6  C41   C   CH2   0  -0.122  13.3445  62.5900  42.5202
 0E6  O'    O   O2    0  -0.488  14.0221  61.8473  43.4981
 0E6  C'    C   CH2   0  -0.190  15.2703  62.3926  43.8546
 0E6  C1'   C   CR6   0   0.072  15.8083  61.6462  45.0415
 0E6  C2'   C   CR16  0  -0.289  15.0285  61.4883  46.1868
 0E6  C3'   C   CR16  0  -0.240  15.5277  60.8132  47.2904
 0E6  C4'   C   CR16  0  -0.265  16.8157  60.2894  47.2669
 0E6  C5'   C   CR16  0  -0.238  17.5984  60.4449  46.1325
 0E6  C6'   C   CR16  0  -0.307  17.0929  61.1157  45.0249
 0E6  CL    CL  CL    0  -0.126   9.2604  60.5267  41.5561
 0E6  H21   H   HCH2  0   0.264   7.2662  66.9536  48.0258
 0E6  H22   H   HCH2  0   0.252   7.9438  65.6114  48.9445
 0E6  H41   H   HCR6  0   0.253   9.3258  68.1212  46.4813
 0E6  H51   H   HCR6  0   0.254  11.3174  69.4879  46.9392
 0E6  H61   H   HCR6  0   0.255  12.4984  69.2839  49.1050
 0E6  H71   H   HCR6  0   0.254  11.6745  67.6855  50.8057
 0E6  H81   H   HCR6  0   0.251   9.6934  66.2946  50.3355
 0E6  H     H   HNH1  0   0.400   8.2759  64.3509  44.9115
 0E6  HA    H   HCH1  0   0.289  10.3740  62.5805  45.9902
 0E6  HB2   H   HCH2  0   0.255   7.8815  61.6835  44.4658
 0E6  HB3   H   HCH2  0   0.252   9.2103  60.6370  44.9158
 0E6  HG2   H   HCH2  0   0.245   7.4091  62.1087  46.9078
 0E6  HG3   H   HCH2  0   0.253   7.2033  60.4533  46.3933
 0E6  HD2   H   HCH2  0   0.259   9.4529  59.8653  47.3410
 0E6  HD3   H   HCH2  0   0.286   9.6970  61.5223  47.8125
 0E6  HE    H   HNH1  0   0.426   8.2872  61.3604  49.5616
 0E6  HH11  H   HNH2  0   0.435   7.0134  57.6152  48.7924
 0E6  HH12  H   HNH2  0   0.441   7.9599  58.4064  47.6041
 0E6  HH21  H   HNC2  0   0.432   6.4630  58.6754  50.7788
 0E6  HH22  H   HNC2  0   0.432   7.0254  60.2644  51.1038
 0E6  H3    H   HCH1  0   0.321  11.3993  62.6250  41.6671
 0E6  HN32  H   HNH1  0   0.413  11.6184  61.5284  44.4071
 0E6  H411  H   HCH2  0   0.223  13.8658  62.5711  41.5558
 0E6  H42   H   HCH2  0   0.232  13.2495  63.6429  42.8167
 0E6  H'1   H   HCH2  0   0.225  15.9785  62.3364  43.0176
 0E6  H'2   H   HCH2  0   0.219  15.1593  63.4577  44.1038
 0E6  H2'   H   HCR6  0   0.250  14.0262  61.8983  46.2196
 0E6  H3'   H   HCR6  0   0.253  14.9118  60.6969  48.1731
 0E6  H4'   H   HCR6  0   0.254  17.2047  59.7636  48.1294
 0E6  H5'   H   HCR6  0   0.254  18.6011  60.0381  46.1040
 0E6  H6'   H   HCR6  0   0.252  17.7066  61.2239  44.1382
 0E6  H11   H   HCH2  0   0.322  10.8554  58.7811  41.5075
 0E6  H12   H   HCH2  0   0.319  10.6711  59.4748  43.1330
 0E6  C11   C   CH2   0  -0.567  10.7643  59.7055  42.0725

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
 0E6  C1   O1    double    1.214  0.020  1.214
 0E6  C1   O2    single    1.339  0.020  1.339
 0E6  O2   C2    single    1.427  0.020  1.427
 0E6  C2   C3    single    1.503  0.020  1.503
 0E6  C2   H21   single    0.970  0.020  1.090
 0E6  C2   H22   single    0.970  0.020  1.090
 0E6  C3   C4    aromatic  1.393  0.020  1.393
 0E6  C3   C8    aromatic  1.390  0.020  1.390
 0E6  C4   C5    aromatic  1.387  0.020  1.387
 0E6  C4   H41   single    0.930  0.020  1.080
 0E6  C5   C6    aromatic  1.390  0.020  1.390
 0E6  C5   H51   single    0.930  0.020  1.080
 0E6  C6   C7    aromatic  1.388  0.020  1.388
 0E6  C6   H61   single    0.930  0.020  1.080
 0E6  C7   C8    aromatic  1.389  0.020  1.389
 0E6  C7   H71   single    0.930  0.020  1.080
 0E6  C8   H81   single    0.930  0.020  1.080
 0E6  N    CA    single    1.458  0.019  1.458
 0E6  N    H     single    0.860  0.020  0.860
 0E6  CA   C     single    1.525  0.021  1.525
 0E6  CA   CB    single    1.521  0.033  1.521
 0E6  CA   HA    single    0.970  0.020  0.970
 0E6  C    O     double    1.231  0.020  1.231
 0E6  CB   CG    single    1.523  0.020  1.523
 0E6  CB   HB2   single    0.970  0.020  1.090
 0E6  CB   HB3   single    0.970  0.020  1.090
 0E6  CG   CD    single    1.526  0.020  1.526
 0E6  CG   HG2   single    0.970  0.020  1.090
 0E6  CG   HG3   single    0.970  0.020  1.090
 0E6  CD   NE    single    1.452  0.020  1.452
 0E6  CD   HD2   single    0.970  0.020  1.090
 0E6  CD   HD3   single    0.970  0.020  1.090
 0E6  NE   CZ    single    1.328  0.020  1.328
 0E6  NE   HE    single    0.860  0.020  1.020
 0E6  CZ   NH1   single    1.327  0.020  1.327
 0E6  CZ   NH2   double    1.328  0.020  1.328
 0E6  NH1  HH11  single    0.860  0.020  1.020
 0E6  NH1  HH12  single    0.860  0.020  1.020
 0E6  NH2  HH21  single    0.860  0.020  1.020
 0E6  NH2  HH22  single    0.860  0.020  1.020
 0E6  C11  C21   single    1.516  0.020  1.516
 0E6  C11  H11   single    0.970  0.020  1.090
 0E6  C11  H12   single    0.970  0.020  1.090
 0E6  C21  O21   double    1.203  0.020  1.203
 0E6  C21  C31   single    1.527  0.020  1.527
 0E6  C31  N3    single    1.441  0.020  1.441
 0E6  C31  C41   single    1.518  0.020  1.518
 0E6  C31  H3    single    0.970  0.020  1.090
 0E6  N3   HN32  single    0.860  0.020  1.020
 0E6  C41  O'    single    1.403  0.020  1.403
 0E6  C41  H411  single    0.970  0.020  1.090
 0E6  C41  H42   single    0.970  0.020  1.090
 0E6  O'   C'    single    1.408  0.020  1.408
 0E6  C'   C1'   single    1.502  0.020  1.502
 0E6  C'   H'1   single    0.970  0.020  1.090
 0E6  C'   H'2   single    0.970  0.020  1.090
 0E6  C1'  C2'   aromatic  1.395  0.020  1.395
 0E6  C1'  C6'   aromatic  1.390  0.020  1.390
 0E6  C2'  C3'   aromatic  1.387  0.020  1.387
 0E6  C2'  H2'   single    0.930  0.020  1.080
 0E6  C3'  C4'   aromatic  1.391  0.020  1.391
 0E6  C3'  H3'   single    0.930  0.020  1.080
 0E6  C4'  C5'   aromatic  1.387  0.020  1.387
 0E6  C4'  H4'   single    0.930  0.020  1.080
 0E6  C5'  C6'   aromatic  1.390  0.020  1.390
 0E6  C5'  H5'   single    0.930  0.020  1.080
 0E6  C6'  H6'   single    0.930  0.020  1.080
 0E6  C1   N     single    1.346  0.020  1.346
 0E6  C    N3    single    1.348  0.020  1.348
 0E6  CL   C11   single    1.790  0.020  1.790

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
 0E6  N     C1   O2    110.43  3.000
 0E6  N     C1   O1    125.66  3.000
 0E6  O2    C1   O1    123.91  3.000
 0E6  C2    O2   C1    116.95  3.000
 0E6  H22   C2   H21   107.70  3.000
 0E6  H22   C2   C3    110.70  3.000
 0E6  H21   C2   C3    110.32  3.000
 0E6  H22   C2   O2    110.77  3.000
 0E6  H21   C2   O2    104.15  3.000
 0E6  C3    C2   O2    112.90  3.000
 0E6  C8    C3   C4    119.01  3.000
 0E6  C8    C3   C2    120.42  3.000
 0E6  C4    C3   C2    120.54  3.000
 0E6  H41   C4   C5    119.50  3.000
 0E6  H41   C4   C3    120.06  3.000
 0E6  C5    C4   C3    120.45  3.000
 0E6  H51   C5   C6    120.04  3.000
 0E6  H51   C5   C4    119.77  3.000
 0E6  C6    C5   C4    120.19  3.000
 0E6  H61   C6   C7    120.19  3.000
 0E6  H61   C6   C5    120.15  3.000
 0E6  C7    C6   C5    119.67  3.000
 0E6  H71   C7   C8    119.86  3.000
 0E6  H71   C7   C6    120.12  3.000
 0E6  C8    C7   C6    120.01  3.000
 0E6  H81   C8   C7    119.76  3.000
 0E6  H81   C8   C3    119.58  3.000
 0E6  C7    C8   C3    120.67  3.000
 0E6  H     N    CA    114.00  3.000
 0E6  H     N    C1    118.96  3.000
 0E6  CA    N    C1    123.26  3.000
 0E6  HA    CA   CB    109.00  3.000
 0E6  HA    CA   C     110.00  3.000
 0E6  CB    CA   C     110.50  1.500
 0E6  HA    CA   N     110.00  3.000
 0E6  CB    CA   N     110.40  1.500
 0E6  C     CA   N     111.00  2.800
 0E6  N3    C    O     123.87  3.000
 0E6  N3    C    CA    114.15  3.000
 0E6  O     C    CA    120.80  1.700
 0E6  HB3   CB   HB2   106.39  3.000
 0E6  HB3   CB   CG    109.55  3.000
 0E6  HB2   CB   CG    109.02  3.000
 0E6  HB3   CB   CA    108.96  3.000
 0E6  HB2   CB   CA    108.34  3.000
 0E6  CG    CB   CA    114.29  3.000
 0E6  HG3   CG   HG2   106.06  3.000
 0E6  HG3   CG   CD    109.58  3.000
 0E6  HG2   CG   CD    109.43  3.000
 0E6  HG3   CG   CB    108.13  3.000
 0E6  HG2   CG   CB    110.54  3.000
 0E6  CD    CG   CB    112.87  3.000
 0E6  HD3   CD   HD2   105.92  3.000
 0E6  HD3   CD   NE    105.67  3.000
 0E6  HD2   CD   NE    110.07  3.000
 0E6  HD3   CD   CG    110.80  3.000
 0E6  HD2   CD   CG    110.92  3.000
 0E6  NE    CD   CG    113.09  3.000
 0E6  HE    NE   CZ    117.40  3.000
 0E6  HE    NE   CD    116.44  3.000
 0E6  CZ    NE   CD    125.79  3.000
 0E6  NH2   CZ   NH1   119.37  3.000
 0E6  NH2   CZ   NE    119.66  3.000
 0E6  NH1   CZ   NE    120.96  3.000
 0E6  HH12  NH1  HH11  116.72  3.000
 0E6  HH12  NH1  CZ    122.19  3.000
 0E6  HH11  NH1  CZ    120.86  3.000
 0E6  HH22  NH2  HH21  117.07  3.000
 0E6  HH22  NH2  CZ    121.56  3.000
 0E6  HH21  NH2  CZ    121.13  3.000
 0E6  C11   C21  C31   117.91  3.000
 0E6  C31   C21  O21   121.81  3.000
 0E6  C11   C21  O21   120.27  3.000
 0E6  H3    C31  C41   107.70  3.000
 0E6  H3    C31  N3    107.52  3.000
 0E6  C41   C31  N3    111.42  3.000
 0E6  H3    C31  C21   106.25  3.000
 0E6  C41   C31  C21   112.38  3.000
 0E6  N3    C31  C21   111.25  3.000
 0E6  HN32  N3   C31   117.40  3.000
 0E6  HN32  N3   C     118.45  3.000
 0E6  C31   N3   C     123.43  3.000
 0E6  H42   C41  H411  107.17  3.000
 0E6  H42   C41  O'    111.18  3.000
 0E6  H411  C41  O'    111.99  3.000
 0E6  H42   C41  C31   108.24  3.000
 0E6  H411  C41  C31   110.57  3.000
 0E6  O'    C41  C31   107.65  3.000
 0E6  C'    O'   C41   113.56  3.000
 0E6  H'2   C'   H'1   106.71  3.000
 0E6  H'2   C'   C1'   109.79  3.000
 0E6  H'1   C'   C1'   110.24  3.000
 0E6  H'2   C'   O'    110.07  3.000
 0E6  H'1   C'   O'    111.04  3.000
 0E6  C1'   C'   O'    108.98  3.000
 0E6  C6'   C1'  C2'   118.90  3.000
 0E6  C6'   C1'  C'    120.76  3.000
 0E6  C2'   C1'  C'    120.34  3.000
 0E6  H2'   C2'  C3'   119.55  3.000
 0E6  H2'   C2'  C1'   119.95  3.000
 0E6  C3'   C2'  C1'   120.50  3.000
 0E6  H3'   C3'  C4'   120.01  3.000
 0E6  H3'   C3'  C2'   119.77  3.000
 0E6  C4'   C3'  C2'   120.22  3.000
 0E6  H4'   C4'  C5'   120.22  3.000
 0E6  H4'   C4'  C3'   120.16  3.000
 0E6  C5'   C4'  C3'   119.62  3.000
 0E6  H5'   C5'  C6'   119.81  3.000
 0E6  H5'   C5'  C4'   120.15  3.000
 0E6  C6'   C5'  C4'   120.04  3.000
 0E6  H6'   C6'  C5'   119.62  3.000
 0E6  H6'   C6'  C1'   119.67  3.000
 0E6  C5'   C6'  C1'   120.71  3.000
 0E6  H12   C11  H11   109.45  3.000
 0E6  H12   C11  CL    107.83  3.000
 0E6  H11   C11  CL    108.10  3.000
 0E6  CL    C11  C21   110.23  3.000
 0E6  H12   C11  C21   111.26  3.000
 0E6  H11   C11  C21   109.90  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
 0E6  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 0E6  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 0E6  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 0E6  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 0E6  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 0E6  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 0E6  CONST_07  C4'   C3'  C2'  C1'     0.00   0.0  0
 0E6  CONST_08  C4'   C5'  C6'  C1'     0.00   0.0  0
 0E6  CONST_09  C5'   C6'  C1'  C2'     0.00   0.0  0
 0E6  CONST_10  C5'   C4'  C3'  C2'     0.00   0.0  0
 0E6  CONST_11  C6'   C1'  C2'  C3'     0.00   0.0  0
 0E6  CONST_12  C6'   C5'  C4'  C3'     0.00   0.0  0
 0E6  CONST_13  C5    C4   C3   C2    180.00   0.0  0
 0E6  CONST_14  C7    C8   C3   C2    180.00   0.0  0
 0E6  CONST_15  C3'   C2'  C1'  C'    180.00   0.0  0
 0E6  CONST_16  C5'   C6'  C1'  C'    180.00   0.0  0
 0E6  CONST_17  H51   C5   C4   C3    180.00   0.0  0
 0E6  CONST_18  H71   C7   C8   C3    180.00   0.0  0
 0E6  CONST_19  H81   C8   C3   C4    180.00   0.0  0
 0E6  CONST_20  H61   C6   C5   C4    180.00   0.0  0
 0E6  CONST_21  H41   C4   C5   C6    180.00   0.0  0
 0E6  CONST_22  H3'   C3'  C2'  C1'   180.00   0.0  0
 0E6  CONST_23  H5'   C5'  C6'  C1'   180.00   0.0  0
 0E6  CONST_24  H6'   C6'  C1'  C2'   180.00   0.0  0
 0E6  CONST_25  H4'   C4'  C3'  C2'   180.00   0.0  0
 0E6  CONST_26  H2'   C2'  C3'  C4'   180.00   0.0  0
 0E6  CONST_27  C31   N3   C    CA    180.00   0.0  0
 0E6  CONST_28  C31   N3   C    O       0.00   0.0  0
 0E6  CONST_29  NH1   CZ   NE   CD      0.00   0.0  0
 0E6  CONST_30  NH2   CZ   NE   CD    180.00   0.0  0
 0E6  CONST_31  HN32  N3   C    CA      0.00   0.0  0
 0E6  CONST_32  HH11  NH1  CZ   NE    180.00   0.0  0
 0E6  CONST_33  HH12  NH1  CZ   NE      0.00   0.0  0
 0E6  CONST_34  HH21  NH2  CZ   NE    180.00   0.0  0
 0E6  CONST_35  HH22  NH2  CZ   NE      0.00   0.0  0
 0E6  CONST_36  HE    NE   CZ   NH1   180.00   0.0  0
 0E6  Var_01    C4    C3   C2   O2     52.25  30.0  2
 0E6  Var_02    C2'   C1'  C'   O'    -52.59  30.0  2
 0E6  Var_03    C3    C2   O2   C1     74.68  30.0  3
 0E6  Var_04    C1'   C'   O'   C41   171.53  30.0  3
 0E6  Var_05    CA    N    C1   O1      2.56  30.0  2
 0E6  Var_06    N     C1   O2   C2    178.68  30.0  1
 0E6  Var_07    CD    CG   CB   CA    -67.37  30.0  3
 0E6  Var_08    NE    CD   CG   CB    176.67  30.0  3
 0E6  Var_09    CZ    NE   CD   CG     80.44  30.0  3
 0E6  Var_10    CL    C11  C21  O21  -124.72  30.0  2
 0E6  Var_11    H411  C41  O'   C'     66.29  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
 0E6  chir_01  CA   N   C    CB   positiv
 0E6  chir_02  C31  N3  C41  C21  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
 0E6  plan-1  C2    0.020
 0E6  plan-1  C3    0.020
 0E6  plan-1  C4    0.020
 0E6  plan-1  C5    0.020
 0E6  plan-1  C6    0.020
 0E6  plan-1  C7    0.020
 0E6  plan-1  C8    0.020
 0E6  plan-1  H41   0.020
 0E6  plan-1  H51   0.020
 0E6  plan-1  H61   0.020
 0E6  plan-1  H71   0.020
 0E6  plan-1  H81   0.020
 0E6  plan-2  C'    0.020
 0E6  plan-2  C1'   0.020
 0E6  plan-2  C2'   0.020
 0E6  plan-2  C3'   0.020
 0E6  plan-2  C4'   0.020
 0E6  plan-2  C5'   0.020
 0E6  plan-2  C6'   0.020
 0E6  plan-2  H2'   0.020
 0E6  plan-2  H3'   0.020
 0E6  plan-2  H4'   0.020
 0E6  plan-2  H5'   0.020
 0E6  plan-2  H6'   0.020
 0E6  plan-3  CA    0.020
 0E6  plan-3  C     0.020
 0E6  plan-3  O     0.020
 0E6  plan-3  C31   0.020
 0E6  plan-3  N3    0.020
 0E6  plan-3  HN32  0.020
 0E6  plan-4  C21   0.020
 0E6  plan-4  O21   0.020
 0E6  plan-4  C31   0.020
 0E6  plan-4  C11   0.020
 0E6  plan-5  CD    0.020
 0E6  plan-5  NE    0.020
 0E6  plan-5  CZ    0.020
 0E6  plan-5  NH1   0.020
 0E6  plan-5  NH2   0.020
 0E6  plan-5  HE    0.020
 0E6  plan-5  HH11  0.020
 0E6  plan-5  HH12  0.020
 0E6  plan-5  HH21  0.020
 0E6  plan-5  HH22  0.020
 0E6  plan-6  C1    0.020
 0E6  plan-6  O1    0.020
 0E6  plan-6  O2    0.020
 0E6  plan-6  N     0.020

