# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar  5 06:58:25 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: (1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4
#
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
 00N  00N  (1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide  peptide  70  36  .  2019-03-22  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_00N
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
 00N  C1    C  CR15  0  -0.182  17.4749  -13.1834  21.1079
 00N  N1    N  NR5   0  -0.283  18.7544  -15.1695  20.9608
 00N  O1    O  O     0  -0.516  15.8003  -14.4814  22.8314
 00N  C2    C  CH2   0  -0.510  18.6992  -12.9795  20.2023
 00N  N2    N  NR5   0  -0.350  17.6430  -14.5399  21.5841
 00N  C3    C  CH2   0  -0.267  19.6508  -14.0550  20.6935
 00N  N3    N  NH2   0  -0.781  15.8639  -17.3705  22.6446
 00N  C4    C  CH2   0  -0.306  19.3146  -16.1862  21.8254
 00N  C5    C  CH2   0  -0.459  18.2331  -17.1845  22.1854
 00N  C6    C  CT    0  -0.013  17.0377  -16.5458  22.9015
 00N  C7    C  C     0   0.582  16.7836  -15.1063  22.4315
 00N  C8    C  C     0   0.572  16.1667  -13.0234  20.3398
 00N  C9    C  CH2   0  -0.502  17.2207  -16.5277  24.4382
 00N  C10   C  CR6   0   0.110  18.4378  -15.8054  24.9413
 00N  C11   C  CR16  0  -0.297  18.4679  -14.4141  25.0366
 00N  C12   C  CR16  0  -0.240  19.6210  -13.7528  25.4359
 00N  C13   C  CR16  0  -0.267  20.7644  -14.4728  25.7585
 00N  C14   C  CR16  0  -0.240  20.7392  -15.8594  25.6938
 00N  C15   C  CR16  0  -0.305  19.5837  -16.5163  25.2920
 00N  C     C  CH1   0   0.015  14.6107  -10.4762  18.7599
 00N  N     N  NH1   0  -0.637  15.5453  -11.8531  20.5508
 00N  CA    C  CH1   0  -0.107  14.3127  -11.4532  19.9159
 00N  CB    C  CH2   0  -0.437  13.3641  -10.8473  20.9473
 00N  CD    C  CH2   0  -0.222  11.9818  -11.2219  23.0117
 00N  NE    N  NH1   0  -0.647  11.6536  -12.1594  24.0608
 00N  CG    C  CH2   0  -0.463  12.9606  -11.8418  22.0280
 00N  CZ    C  C     0   0.554  10.7397  -11.8258  25.0235
 00N  C1X   C  CR5   0   0.036  15.5544  -11.0939  17.7704
 00N  N1X   N  N     0  -0.371  16.8449  -11.0460  17.8138
 00N  S1X   S  S2    0   0.226  14.9141  -12.0157  16.4565
 00N  C2X   C  CR15  0  -0.034  17.3979  -11.7669  16.7928
 00N  C3X   C  CR15  0  -0.499  16.5136  -12.3674  15.9558
 00N  NH1   N  N     0  -0.719  10.0174  -10.7734  24.8894
 00N  NH2   N  NH2   0  -0.839  10.6248  -12.7493  26.0418
 00N  H1    H  HCR5  0   0.289  17.5084  -12.5018  21.9624
 00N  H2    H  HCH2  0   0.268  18.4444  -13.1532  19.1571
 00N  H2A   H  HCH2  0   0.269  19.1065  -11.9757  20.2929
 00N  H3    H  HCH2  0   0.263  20.3904  -14.3462  19.9489
 00N  H3A   H  HCH2  0   0.222  20.1768  -13.7278  21.6023
 00N  HN3   H  HNH2  0   0.347  15.0459  -16.9414  23.0618
 00N  HN3A  H  HNH2  0   0.349  15.6813  -17.4162  21.6486
 00N  H4    H  HCH2  0   0.260  20.1090  -16.6833  21.2673
 00N  H4A   H  HCH2  0   0.231  19.7696  -15.7420  22.7198
 00N  H5    H  HCH2  0   0.249  17.8852  -17.6545  21.2612
 00N  H5A   H  HCH2  0   0.256  18.6484  -17.9833  22.8025
 00N  H9    H  HCH2  0   0.253  16.3202  -16.0955  24.8820
 00N  H9A   H  HCH2  0   0.257  17.2591  -17.5730  24.7521
 00N  H11   H  HCR6  0   0.248  17.5820  -13.8383  24.7975
 00N  H12   H  HCR6  0   0.251  19.6251  -12.6720  25.4983
 00N  H13   H  HCR6  0   0.252  21.6643  -13.9570  26.0681
 00N  H14   H  HCR6  0   0.252  21.6201  -16.4317  25.9558
 00N  H15   H  HCR6  0   0.248  19.5749  -17.5989  25.2393
 00N  HN    H  HNH1  0   0.402  15.9493  -11.2077  21.2129
 00N  HA    H  HCH1  0   0.261  13.8528  -12.3501  19.4923
 00N  HB    H  HCH2  0   0.229  13.8369   -9.9699  21.4037
 00N  HBA   H  HCH2  0   0.249  12.4711  -10.4869  20.4350
 00N  HD    H  HCH2  0   0.224  11.0661  -10.9384  22.4899
 00N  HDA   H  HCH2  0   0.206  12.4061  -10.2942  23.4177
 00N  HNE   H  HNH1  0   0.378  12.4093  -12.7637  24.3443
 00N  HG    H  HCH2  0   0.230  12.5066  -12.7232  21.5651
 00N  HGA   H  HCH2  0   0.228  13.8469  -12.1919  22.5654
 00N  H2X   H  HCR5  0   0.270  18.4730  -11.8190  16.6944
 00N  H3X   H  HCR5  0   0.303  16.7207  -12.9680  15.0844
 00N  HNH1  H  H     0   0.313   9.3485  -10.7018  25.6472
 00N  HNH2  H  HNH2  0   0.384  10.2118  -12.3995  26.8913
 00N  HNHA  H  HNH2  0   0.380  11.4193  -13.3421  26.2261
 00N  H33   H  HCH1  0   0.246  15.1007   -9.5870  19.1798
 00N  H34   H  HOH1  0   0.462  13.5122   -9.4188  17.5561
 00N  O2    O  O     0  -0.477  15.7698  -13.8865  19.5768
 00N  O     O  OH1   0  -0.649  13.3895  -10.1741  18.1411

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
 00N  C    CA    single    1.525  0.021  1.525
 00N  N    HN    single    0.860  0.020  1.020
 00N  O    C     single    1.231  0.020  1.231
 00N  C1   N2    single    1.447  0.020  1.447
 00N  C1   H1    single    0.970  0.020  1.090
 00N  N1   C4    single    1.447  0.020  1.447
 00N  N1   N2    single    1.421  0.020  1.421
 00N  C2   C1    single    1.536  0.020  1.536
 00N  C2   C3    single    1.518  0.020  1.518
 00N  C2   H2    single    0.970  0.020  1.090
 00N  C2   H2A   single    0.970  0.020  1.090
 00N  N2   C7    single    1.333  0.020  1.333
 00N  O2   C8    double    1.218  0.020  1.218
 00N  C3   N1    single    1.455  0.020  1.455
 00N  C3   H3    single    0.970  0.020  1.090
 00N  C3   H3A   single    0.970  0.020  1.090
 00N  N3   HN3   single    0.890  0.020  1.040
 00N  N3   HN3A  single    0.890  0.020  1.040
 00N  C4   C5    single    1.515  0.020  1.515
 00N  C4   H4    single    0.970  0.020  1.090
 00N  C4   H4A   single    0.970  0.020  1.090
 00N  C5   C6    single    1.533  0.020  1.533
 00N  C5   H5    single    0.970  0.020  1.090
 00N  C5   H5A   single    0.970  0.020  1.090
 00N  C6   N3    single    1.457  0.020  1.457
 00N  C6   C9    single    1.548  0.020  1.548
 00N  C7   O1    double    1.232  0.020  1.232
 00N  C7   C6    single    1.536  0.020  1.536
 00N  C8   N     single    1.342  0.020  1.342
 00N  C8   C1    single    1.525  0.020  1.525
 00N  C9   C10   single    1.502  0.020  1.502
 00N  C9   H9    single    0.970  0.020  1.090
 00N  C9   H9A   single    0.970  0.020  1.090
 00N  CA   N     single    1.458  0.019  1.458
 00N  CA   CB    single    1.521  0.033  1.521
 00N  CA   HA    single    0.970  0.020  0.970
 00N  CB   CG    single    1.523  0.020  1.523
 00N  CB   HB    single    0.970  0.020  1.090
 00N  CB   HBA   single    0.970  0.020  1.090
 00N  CD   NE    single    1.445  0.020  1.445
 00N  CD   HD    single    0.970  0.020  1.090
 00N  CD   HDA   single    0.970  0.020  1.090
 00N  NE   CZ    single    1.369  0.020  1.369
 00N  NE   HNE   single    0.890  0.020  1.040
 00N  CG   CD    single    1.520  0.020  1.520
 00N  CG   HG    single    0.970  0.020  1.090
 00N  CG   HGA   single    0.970  0.020  1.090
 00N  CZ   NH1   double    1.283  0.020  1.283
 00N  CZ   NH2   single    1.379  0.020  1.379
 00N  C10  C11   aromatic  1.395  0.020  1.395
 00N  C11  C12   aromatic  1.388  0.020  1.388
 00N  C11  H11   single    0.930  0.020  1.080
 00N  C12  H12   single    0.930  0.020  1.080
 00N  C13  C12   aromatic  1.389  0.020  1.389
 00N  C13  H13   single    0.930  0.020  1.080
 00N  C14  C13   aromatic  1.388  0.020  1.388
 00N  C14  H14   single    0.930  0.020  1.080
 00N  C15  C10   aromatic  1.393  0.020  1.393
 00N  C15  C14   aromatic  1.389  0.020  1.389
 00N  C15  H15   single    0.930  0.020  1.080
 00N  C1X  C     single    1.500  0.020  1.500
 00N  N1X  C1X   aromatic  1.292  0.020  1.292
 00N  S1X  C1X   aromatic  1.728  0.020  1.728
 00N  C2X  N1X   aromatic  1.367  0.020  1.367
 00N  C2X  H2X   single    0.930  0.020  1.080
 00N  C3X  S1X   aromatic  1.712  0.020  1.712
 00N  C3X  C2X   aromatic  1.358  0.020  1.358
 00N  C3X  H3X   single    0.930  0.020  1.080
 00N  NH1  HNH1  single    0.890  0.020  1.040
 00N  NH2  HNH2  single    0.890  0.020  1.040
 00N  NH2  HNHA  single    0.890  0.020  1.040
 00N  C    H33   single    0.970  0.020  1.090
 00N  O    H34   single    0.850  0.020  0.980

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
 00N  H1    C1   C8    110.76  3.000
 00N  C8    C1   N2    111.32  3.000
 00N  H1    C1   N2    108.87  3.000
 00N  C8    C1   C2    111.88  3.000
 00N  H1    C1   C2    110.70  3.000
 00N  N2    C1   C2    103.05  3.000
 00N  C4    N1   C3    114.16  3.000
 00N  C3    N1   N2    102.89  3.000
 00N  C4    N1   N2    110.60  3.000
 00N  H2A   C2   H2    108.35  3.000
 00N  H2A   C2   C3    113.10  3.000
 00N  H2    C2   C3    110.12  3.000
 00N  H2A   C2   C1    111.84  3.000
 00N  H2    C2   C1    110.97  3.000
 00N  C3    C2   C1    102.40  3.000
 00N  C7    N2   N1    126.49  3.000
 00N  C7    N2   C1    122.16  3.000
 00N  N1    N2   C1    111.20  3.000
 00N  H3A   C3   H3    108.64  3.000
 00N  H3A   C3   C2    110.88  3.000
 00N  H3    C3   C2    113.20  3.000
 00N  H3A   C3   N1    111.76  3.000
 00N  H3    C3   N1    109.83  3.000
 00N  C2    C3   N1    102.47  3.000
 00N  HN3A  N3   HN3   106.15  3.000
 00N  HN3A  N3   C6    110.11  3.000
 00N  HN3   N3   C6    109.75  3.000
 00N  H4A   C4   H4    107.44  3.000
 00N  H4A   C4   C5    111.65  3.000
 00N  H4    C4   C5    109.94  3.000
 00N  H4A   C4   N1    111.29  3.000
 00N  H4    C4   N1    107.24  3.000
 00N  C5    C4   N1    109.17  3.000
 00N  H5A   C5   H5    106.52  3.000
 00N  H5A   C5   C6    109.72  3.000
 00N  H5    C5   C6    109.01  3.000
 00N  H5A   C5   C4    110.18  3.000
 00N  H5    C5   C4    108.02  3.000
 00N  C6    C5   C4    113.15  3.000
 00N  C9    C6   C7    108.21  3.000
 00N  C7    C6   C5    112.13  3.000
 00N  C9    C6   C5    112.12  3.000
 00N  C7    C6   N3    110.07  3.000
 00N  C9    C6   N3    106.08  3.000
 00N  C5    C6   N3    108.06  3.000
 00N  C6    C7   N2    119.09  3.000
 00N  C6    C7   O1    120.55  3.000
 00N  N2    C7   O1    120.36  3.000
 00N  N     C8   O2    124.43  3.000
 00N  N     C8   C1    114.18  3.000
 00N  O2    C8   C1    121.36  3.000
 00N  H9A   C9   H9    106.91  3.000
 00N  H9A   C9   C10   109.60  3.000
 00N  H9    C9   C10   109.97  3.000
 00N  H9A   C9   C6    106.16  3.000
 00N  H9    C9   C6    108.08  3.000
 00N  C10   C9   C6    115.72  3.000
 00N  C15   C10  C11   118.29  3.000
 00N  C15   C10  C9    120.35  3.000
 00N  C11   C10  C9    121.33  3.000
 00N  H11   C11  C12   119.32  3.000
 00N  H11   C11  C10   119.83  3.000
 00N  C12   C11  C10   120.85  3.000
 00N  H12   C12  C13   120.06  3.000
 00N  C13   C12  C11   120.25  3.000
 00N  H12   C12  C11   119.70  3.000
 00N  H13   C13  C14   120.28  3.000
 00N  C14   C13  C12   119.46  3.000
 00N  H13   C13  C12   120.25  3.000
 00N  H14   C14  C15   119.80  3.000
 00N  C15   C14  C13   120.07  3.000
 00N  H14   C14  C13   120.13  3.000
 00N  H15   C15  C14   119.56  3.000
 00N  H15   C15  C10   119.39  3.000
 00N  C14   C15  C10   121.05  3.000
 00N  H33   C    C1X   107.75  3.000
 00N  H33   C    CA    108.19  3.000
 00N  C1X   C    CA    110.79  3.000
 00N  H33   C    O     112.51  3.000
 00N  C1X   C    O     110.21  3.000
 00N  CA    C    O     120.80  1.700
 00N  HN    N    CA    116.96  3.000
 00N  CA    N    C8    124.63  3.000
 00N  HN    N    C8    118.40  3.000
 00N  HA    CA   CB    109.00  3.000
 00N  HA    CA   N     110.00  3.000
 00N  CB    CA   N     110.40  1.500
 00N  HA    CA   C     110.00  3.000
 00N  CB    CA   C     110.50  1.500
 00N  N     CA   C     111.00  2.800
 00N  HBA   CB   HB    106.51  3.000
 00N  HBA   CB   CG    109.40  3.000
 00N  HB    CB   CG    109.97  3.000
 00N  HBA   CB   CA    108.82  3.000
 00N  HB    CB   CA    109.32  3.000
 00N  CG    CB   CA    112.63  3.000
 00N  HDA   CD   HD    106.35  3.000
 00N  HDA   CD   CG    109.58  3.000
 00N  HD    CD   CG    109.68  3.000
 00N  CG    CD   NE    110.59  3.000
 00N  HDA   CD   NE    111.57  3.000
 00N  HD    CD   NE    108.97  3.000
 00N  HNE   NE   CZ    116.67  3.000
 00N  HNE   NE   CD    115.01  3.000
 00N  CZ    NE   CD    120.28  3.000
 00N  HGA   CG   HG    106.63  3.000
 00N  HGA   CG   CD    109.53  3.000
 00N  HG    CG   CD    109.58  3.000
 00N  HGA   CG   CB    110.05  3.000
 00N  HG    CG   CB    109.62  3.000
 00N  CD    CG   CB    111.32  3.000
 00N  NH2   CZ   NH1   125.39  3.000
 00N  NH2   CZ   NE    114.31  3.000
 00N  NH1   CZ   NE    120.15  3.000
 00N  S1X   C1X  N1X   114.54  3.000
 00N  S1X   C1X  C     119.21  3.000
 00N  N1X   C1X  C     126.21  3.000
 00N  C2X   N1X  C1X   111.07  3.000
 00N  C3X   S1X  C1X    89.19  3.000
 00N  H2X   C2X  C3X   124.78  3.000
 00N  C3X   C2X  N1X   115.48  3.000
 00N  H2X   C2X  N1X   119.73  3.000
 00N  H3X   C3X  C2X   128.27  3.000
 00N  H3X   C3X  S1X   122.00  3.000
 00N  C2X   C3X  S1X   109.71  3.000
 00N  HNH1  NH1  CZ    110.57  3.000
 00N  HNHA  NH2  HNH2  111.91  3.000
 00N  HNHA  NH2  CZ    117.58  3.000
 00N  HNH2  NH2  CZ    115.10  3.000
 00N  H34   O    C     109.03  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
 00N  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 00N  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 00N  CONST_03  C14   C15  C10  C11     0.00   0.0  0
 00N  CONST_04  C14   C13  C12  C11     0.00   0.0  0
 00N  CONST_05  C15   C10  C11  C12     0.00   0.0  0
 00N  CONST_06  C15   C14  C13  C12     0.00   0.0  0
 00N  CONST_07  C3X   C2X  N1X  C1X     0.00   0.0  0
 00N  CONST_08  C2X   C3X  S1X  C1X     0.00   0.0  0
 00N  CONST_09  C3X   S1X  C1X  N1X     0.00   0.0  0
 00N  CONST_10  S1X   C3X  C2X  N1X     0.00   0.0  0
 00N  CONST_11  C2X   N1X  C1X  S1X     0.00   0.0  0
 00N  CONST_12  C6    C7   N2   C1    180.00   0.0  0
 00N  CONST_13  C6    C7   N2   N1      0.00   0.0  0
 00N  CONST_14  C12   C11  C10  C9    180.00   0.0  0
 00N  CONST_15  C14   C15  C10  C9    180.00   0.0  0
 00N  CONST_16  C2X   N1X  C1X  C     180.00   0.0  0
 00N  CONST_17  C3X   S1X  C1X  C     180.00   0.0  0
 00N  CONST_18  O1    C7   N2   C1      0.00   0.0  0
 00N  CONST_19  O1    C7   N2   N1    180.00   0.0  0
 00N  CONST_20  H12   C12  C11  C10   180.00   0.0  0
 00N  CONST_21  H14   C14  C15  C10   180.00   0.0  0
 00N  CONST_22  H15   C15  C10  C11   180.00   0.0  0
 00N  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 00N  CONST_24  H11   C11  C12  C13   180.00   0.0  0
 00N  CONST_25  H2X   C2X  N1X  C1X   180.00   0.0  0
 00N  CONST_26  H3X   C3X  S1X  C1X   180.00   0.0  0
 00N  CONST_27  CA    N    C8   C1    180.00   0.0  0
 00N  CONST_28  HN    N    C8   C1      0.00   0.0  0
 00N  CONST_29  CA    N    C8   O2      0.00   0.0  0
 00N  CONST_30  NH1   CZ   NE   CD      0.00   0.0  0
 00N  CONST_31  NH2   CZ   NE   CD    180.00   0.0  0
 00N  CONST_32  HNH1  NH1  CZ   NE    180.00   0.0  0
 00N  Var_01    C4    N1   N2   C1    152.27  30.0  1
 00N  Var_02    N1    C3   C2   C1     38.41  30.0  1
 00N  Var_03    C6    C5   C4   N1    -59.21  30.0  1
 00N  Var_04    C5    C4   N1   N2     56.65  30.0  1
 00N  Var_05    C11   C10  C9   C6     79.24  30.0  2
 00N  Var_06    CD    CG   CB   CA   -178.14  30.0  3
 00N  Var_07    NE    CD   CG   CB   -177.58  30.0  3
 00N  Var_08    CZ    NE   CD   CG   -177.10  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
 00N  chir_01  C1  N2  C2  C8   negativ
 00N  chir_02  C6  C7  C9  C5   positiv
 00N  chir_03  C   CA  O   C1X  positiv
 00N  chir_04  CA  N   CB  C    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
 00N  plan-1  C     0.020
 00N  plan-1  C1X   0.020
 00N  plan-1  N1X   0.020
 00N  plan-1  S1X   0.020
 00N  plan-1  C2X   0.020
 00N  plan-1  C3X   0.020
 00N  plan-1  H2X   0.020
 00N  plan-1  H3X   0.020
 00N  plan-2  C9    0.020
 00N  plan-2  C10   0.020
 00N  plan-2  C11   0.020
 00N  plan-2  C12   0.020
 00N  plan-2  C13   0.020
 00N  plan-2  C14   0.020
 00N  plan-2  C15   0.020
 00N  plan-2  H11   0.020
 00N  plan-2  H12   0.020
 00N  plan-2  H13   0.020
 00N  plan-2  H14   0.020
 00N  plan-2  H15   0.020
 00N  plan-3  C1    0.020
 00N  plan-3  C8    0.020
 00N  plan-3  N     0.020
 00N  plan-3  CA    0.020
 00N  plan-3  HN    0.020
 00N  plan-3  O2    0.020
 00N  plan-4  CD    0.020
 00N  plan-4  NE    0.020
 00N  plan-4  CZ    0.020
 00N  plan-4  NH1   0.020
 00N  plan-4  NH2   0.020
 00N  plan-4  HNE   0.020
 00N  plan-4  HNH1  0.020
 00N  plan-4  HNH2  0.020
 00N  plan-4  HNHA  0.020
 00N  plan-5  C1    0.020
 00N  plan-5  N1    0.020
 00N  plan-5  O1    0.020
 00N  plan-5  N2    0.020
 00N  plan-5  C6    0.020
 00N  plan-5  C7    0.020

