# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 01:47:45 2021
#   Inital geometry file: a 161 line input string
#   Ligand name: (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O
#
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
 O0E  O0E  (2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide  ligand  65  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O0E
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
 O0E  O3   O  O     0  -0.490  27.8618  -0.4533  42.8216
 O0E  C    C  CR6   0   0.315  27.6423  -0.4735  39.8455
 O0E  O    O  O     0  -0.483  22.1493   5.7928  48.1951
 O0E  C1   C  CR6   0  -0.103  26.5981  -0.3098  40.8132
 O0E  C10  C  C     0   0.570  23.2492   3.6367  46.2185
 O0E  C11  C  CH1   0  -0.186  21.3221   5.0974  46.0425
 O0E  C12  C  C     0   0.517  21.8334   6.1186  47.0631
 O0E  C13  C  CH3   0  -0.687  19.8049   4.9870  46.1495
 O0E  C14  C  CH2   0  -0.476  24.1469   2.3926  48.2061
 O0E  C15  C  CH2   0  -0.470  25.3268   1.4339  48.3100
 O0E  C16  C  CH2   0  -0.282  26.0513   1.6394  46.9882
 O0E  C17  C  CR16  0  -0.352  25.2937  -0.5494  40.4651
 O0E  C18  C  CR66  0   0.106  24.9266  -0.9557  39.1657
 O0E  C19  C  CR66  0   0.138  25.9547  -1.1102  38.2007
 O0E  C2   C  C     0   0.545  26.9319   0.0697  42.2191
 O0E  C20  C  CR16  0  -0.328  25.5934  -1.5127  36.8902
 O0E  C21  C  CR16  0  -0.253  24.2844  -1.7457  36.5678
 O0E  C22  C  CR16  0  -0.275  23.2639  -1.5920  37.5318
 O0E  C23  C  CR16  0  -0.307  23.5827  -1.2060  38.8050
 O0E  C24  C  CR16  0  -0.423  27.2906  -0.8636  38.5670
 O0E  C3   C  CH1   0  -0.227  26.3241   1.5723  44.0597
 O0E  C4   C  CH2   0  -0.521  27.0562   2.9316  43.9554
 O0E  C5   C  CR5   0   0.146  28.4058   2.7671  43.3540
 O0E  C6   C  CR15  0  -0.116  28.7680   2.8793  42.0400
 O0E  C7   C  CR15  0   0.080  30.4655   2.2191  43.2491
 O0E  C8   C  C     0   0.587  24.9717   1.7882  44.7221
 O0E  C9   C  CR15  0  -0.177  23.7336   2.2893  46.7295
 O0E  N1   N  NH1   0  -0.622  26.1262   1.0009  42.7561
 O0E  N2   N  NR15  0  -0.560  30.0848   2.5286  41.9955
 O0E  N3   N  N     0  -0.452  29.4779   2.3540  44.0965
 O0E  N4   N  NR5   0  -0.482  24.9530   1.8812  46.0579
 O0E  N6   N  NH2   0  -0.802  21.8406   7.3821  46.6198
 O0E  O1   O  O     0  -0.485  24.0180   4.5082  45.8480
 O0E  O2   O  O     0  -0.495  23.9596   1.9352  44.0480
 O0E  H4   H  HNH2  0   0.389  29.2117  -0.2348  41.1219
 O0E  H3   H  HNH2  0   0.383  29.6413  -0.5012  39.5154
 O0E  H2   H  HCH1  0   0.272  21.5792   5.4361  45.0347
 O0E  H15  H  HCH3  0   0.255  19.3342   5.9433  45.9284
 O0E  H16  H  HCH3  0   0.257  19.4285   4.2558  45.4345
 O0E  H14  H  HCH3  0   0.244  19.5014   4.6807  47.1513
 O0E  H18  H  HCH2  0   0.253  24.4694   3.4093  48.4390
 O0E  H17  H  HCH2  0   0.267  23.3230   2.1422  48.8720
 O0E  H20  H  HCH2  0   0.248  24.9769   0.4029  48.3883
 O0E  H19  H  HCH2  0   0.260  25.9679   1.6382  49.1662
 O0E  H22  H  HCH2  0   0.263  26.6360   0.7674  46.6993
 O0E  H21  H  HCH2  0   0.247  26.7223   2.5016  47.0382
 O0E  H23  H  HCR6  0   0.264  24.5129  -0.4449  41.2106
 O0E  H24  H  HCR6  0   0.251  26.3691  -1.6320  36.1434
 O0E  H25  H  HCR6  0   0.256  24.0235  -2.0509  35.5625
 O0E  H26  H  HCR6  0   0.254  22.2341  -1.7791  37.2582
 O0E  H27  H  HCR6  0   0.253  22.8073  -1.0860  39.5523
 O0E  H28  H  HCR6  0   0.253  28.0667  -0.9792  37.8182
 O0E  H    H  HCH1  0   0.287  26.9437   0.8841  44.6339
 O0E  H6   H  HCH2  0   0.261  27.1422   3.3769  44.9489
 O0E  H7   H  HCH2  0   0.259  26.4453   3.6095  43.3548
 O0E  H8   H  HCR5  0   0.280  28.2172   3.1693  41.1614
 O0E  H10  H  HCR5  0   0.275  31.4724   1.9139  43.4888
 O0E  H1   H  HCR5  0   0.283  22.9556   1.5297  46.6007
 O0E  H5   H  HNH1  0   0.403  25.4390   1.4437  42.1656
 O0E  H9   H  HNR5  0   0.415  30.6649   2.4979  41.1732
 O0E  H12  H  HNH2  0   0.402  22.0868   8.1407  47.2346
 O0E  H13  H  HNH2  0   0.408  21.5930   7.6164  45.6738
 O0E  N5   N  NH1   0  -0.636  21.9218   3.8113  46.2784
 O0E  N    N  NH2   0  -0.863  28.9398  -0.1675  40.1555
 O0E  H11  H  HNH1  0   0.405  21.3440   3.0702  46.6427

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
 O0E  C21  C20  aromatic  1.368  0.020  1.368
 O0E  C21  C22  aromatic  1.412  0.020  1.412
 O0E  C20  C19  aromatic  1.418  0.020  1.418
 O0E  C22  C23  aromatic  1.368  0.020  1.368
 O0E  C19  C24  aromatic  1.407  0.020  1.407
 O0E  C19  C18  aromatic  1.419  0.020  1.419
 O0E  C23  C18  aromatic  1.414  0.020  1.414
 O0E  C24  C    aromatic  1.382  0.020  1.382
 O0E  C18  C17  aromatic  1.410  0.020  1.410
 O0E  C    N    single    1.369  0.020  1.369
 O0E  C    C1   aromatic  1.433  0.020  1.433
 O0E  C17  C1   aromatic  1.371  0.020  1.371
 O0E  C1   C2   single    1.494  0.020  1.494
 O0E  C6   N2   aromatic  1.363  0.020  1.363
 O0E  C6   C5   aromatic  1.368  0.020  1.368
 O0E  N2   C7   aromatic  1.346  0.020  1.346
 O0E  C2   N1   single    1.343  0.020  1.343
 O0E  C2   O3   double    1.225  0.020  1.225
 O0E  N1   C3   single    1.437  0.020  1.437
 O0E  C5   C4   single    1.487  0.020  1.487
 O0E  C5   N3   aromatic  1.368  0.020  1.368
 O0E  C7   N3   aromatic  1.308  0.020  1.308
 O0E  C4   C3   single    1.547  0.020  1.547
 O0E  C3   C8   single    1.521  0.020  1.521
 O0E  O2   C8   double    1.225  0.020  1.225
 O0E  C8   N4   single    1.339  0.020  1.339
 O0E  C13  C11  single    1.525  0.020  1.525
 O0E  C11  N5   single    1.439  0.020  1.439
 O0E  C11  C12  single    1.532  0.020  1.532
 O0E  N4   C9   single    1.451  0.020  1.451
 O0E  N4   C16  single    1.460  0.020  1.460
 O0E  O1   C10  double    1.220  0.020  1.220
 O0E  N5   C10  single    1.340  0.020  1.340
 O0E  N6   C12  single    1.339  0.020  1.339
 O0E  C10  C9   single    1.520  0.020  1.520
 O0E  C9   C14  single    1.537  0.020  1.537
 O0E  C16  C15  single    1.521  0.020  1.521
 O0E  C12  O    double    1.220  0.020  1.220
 O0E  C14  C15  single    1.524  0.020  1.524
 O0E  N    H4   single    0.890  0.020  1.040
 O0E  N    H3   single    0.890  0.020  1.040
 O0E  C11  H2   single    0.970  0.020  1.090
 O0E  C13  H15  single    0.970  0.020  1.090
 O0E  C13  H16  single    0.970  0.020  1.090
 O0E  C13  H14  single    0.970  0.020  1.090
 O0E  C14  H18  single    0.970  0.020  1.090
 O0E  C14  H17  single    0.970  0.020  1.090
 O0E  C15  H20  single    0.970  0.020  1.090
 O0E  C15  H19  single    0.970  0.020  1.090
 O0E  C16  H22  single    0.970  0.020  1.090
 O0E  C16  H21  single    0.970  0.020  1.090
 O0E  C17  H23  single    0.930  0.020  1.080
 O0E  C20  H24  single    0.930  0.020  1.080
 O0E  C21  H25  single    0.930  0.020  1.080
 O0E  C22  H26  single    0.930  0.020  1.080
 O0E  C23  H27  single    0.930  0.020  1.080
 O0E  C24  H28  single    0.930  0.020  1.080
 O0E  C3   H    single    0.970  0.020  1.090
 O0E  C4   H6   single    0.970  0.020  1.090
 O0E  C4   H7   single    0.970  0.020  1.090
 O0E  C6   H8   single    0.930  0.020  1.080
 O0E  C7   H10  single    0.930  0.020  1.080
 O0E  C9   H1   single    0.970  0.020  1.090
 O0E  N1   H5   single    0.860  0.020  1.020
 O0E  N2   H9   single    0.860  0.020  1.020
 O0E  N5   H11  single    0.860  0.020  1.020
 O0E  N6   H12  single    0.860  0.020  1.020
 O0E  N6   H13  single    0.860  0.020  1.020

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
 O0E  C24  C    C1   118.13  3.000
 O0E  C1   C    N    120.81  3.000
 O0E  C24  C    N    120.92  3.000
 O0E  C2   C1   C17  119.72  3.000
 O0E  C2   C1   C    120.11  3.000
 O0E  C17  C1   C    120.12  3.000
 O0E  O1   C10  N5   123.01  3.000
 O0E  N5   C10  C9   114.58  3.000
 O0E  O1   C10  C9   122.30  3.000
 O0E  H2   C11  N5   109.26  3.000
 O0E  H2   C11  C13  108.72  3.000
 O0E  N5   C11  C13  109.79  3.000
 O0E  H2   C11  C12  109.21  3.000
 O0E  N5   C11  C12  110.34  3.000
 O0E  C13  C11  C12  109.49  3.000
 O0E  N6   C12  C11  114.22  3.000
 O0E  N6   C12  O    123.92  3.000
 O0E  C11  C12  O    121.80  3.000
 O0E  H14  C13  H16  108.55  3.000
 O0E  H14  C13  H15  108.23  3.000
 O0E  H16  C13  H15  107.87  3.000
 O0E  H14  C13  C11  111.20  3.000
 O0E  H16  C13  C11  110.26  3.000
 O0E  H15  C13  C11  110.63  3.000
 O0E  H17  C14  H18  107.90  3.000
 O0E  H17  C14  C9   111.64  3.000
 O0E  H18  C14  C9   110.30  3.000
 O0E  H17  C14  C15  113.56  3.000
 O0E  H18  C14  C15  110.04  3.000
 O0E  C9   C14  C15  103.38  3.000
 O0E  H19  C15  H20  108.03  3.000
 O0E  H19  C15  C16  112.18  3.000
 O0E  H20  C15  C16  110.03  3.000
 O0E  H19  C15  C14  113.04  3.000
 O0E  H20  C15  C14  110.54  3.000
 O0E  C16  C15  C14  102.98  3.000
 O0E  H21  C16  H22  108.30  3.000
 O0E  H21  C16  N4   111.11  3.000
 O0E  H22  C16  N4   111.57  3.000
 O0E  H21  C16  C15  111.03  3.000
 O0E  H22  C16  C15  112.22  3.000
 O0E  N4   C16  C15  102.58  3.000
 O0E  H23  C17  C18  118.28  3.000
 O0E  H23  C17  C1   119.57  3.000
 O0E  C18  C17  C1   122.14  3.000
 O0E  C23  C18  C19  119.74  3.000
 O0E  C23  C18  C17  122.25  3.000
 O0E  C19  C18  C17  118.01  3.000
 O0E  C24  C19  C20  122.17  3.000
 O0E  C24  C19  C18  119.47  3.000
 O0E  C20  C19  C18  118.36  3.000
 O0E  N1   C2   C1   114.73  3.000
 O0E  N1   C2   O3   123.68  3.000
 O0E  C1   C2   O3   121.59  3.000
 O0E  H24  C20  C21  120.25  3.000
 O0E  H24  C20  C19  119.08  3.000
 O0E  C21  C20  C19  120.67  3.000
 O0E  H25  C21  C22  119.37  3.000
 O0E  H25  C21  C20  119.83  3.000
 O0E  C22  C21  C20  120.79  3.000
 O0E  H26  C22  C23  120.40  3.000
 O0E  H26  C22  C21  119.76  3.000
 O0E  C23  C22  C21  119.84  3.000
 O0E  H27  C23  C22  120.41  3.000
 O0E  H27  C23  C18  118.99  3.000
 O0E  C22  C23  C18  120.59  3.000
 O0E  H28  C24  C19  118.75  3.000
 O0E  H28  C24  C    119.12  3.000
 O0E  C19  C24  C    122.13  3.000
 O0E  H    C3   N1   107.77  3.000
 O0E  H    C3   C8   111.45  3.000
 O0E  N1   C3   C8   109.21  3.000
 O0E  H    C3   C4   108.74  3.000
 O0E  C8   C3   C4   108.98  3.000
 O0E  N1   C3   C4   110.69  3.000
 O0E  H7   C4   H6   106.93  3.000
 O0E  H7   C4   C5   110.72  3.000
 O0E  H6   C4   C5   109.98  3.000
 O0E  H7   C4   C3   108.52  3.000
 O0E  H6   C4   C3   109.52  3.000
 O0E  C5   C4   C3   111.07  3.000
 O0E  N3   C5   C6   109.80  3.000
 O0E  N3   C5   C4   121.69  3.000
 O0E  C6   C5   C4   128.32  3.000
 O0E  H8   C6   N2   122.46  3.000
 O0E  H8   C6   C5   132.11  3.000
 O0E  N2   C6   C5   105.43  3.000
 O0E  H10  C7   N3   126.13  3.000
 O0E  H10  C7   N2   122.40  3.000
 O0E  N3   C7   N2   111.47  3.000
 O0E  O2   C8   N4   121.94  3.000
 O0E  N4   C8   C3   117.17  3.000
 O0E  O2   C8   C3   120.80  3.000
 O0E  H1   C9   N4   110.35  3.000
 O0E  H1   C9   C14  110.53  3.000
 O0E  N4   C9   C14  103.75  3.000
 O0E  H1   C9   C10  110.42  3.000
 O0E  C14  C9   C10  110.43  3.000
 O0E  N4   C9   C10  111.20  3.000
 O0E  H5   N1   C3   116.77  3.000
 O0E  H5   N1   C2   118.62  3.000
 O0E  C3   N1   C2   123.76  3.000
 O0E  H9   N2   C7   126.20  3.000
 O0E  H9   N2   C6   126.23  3.000
 O0E  C7   N2   C6   107.57  3.000
 O0E  C7   N3   C5   105.73  3.000
 O0E  C9   N4   C8   119.54  3.000
 O0E  C9   N4   C16  112.59  3.000
 O0E  C8   N4   C16  127.86  3.000
 O0E  H13  N6   H12  117.33  3.000
 O0E  H13  N6   C12  122.01  3.000
 O0E  H12  N6   C12  120.66  3.000
 O0E  H11  N5   C11  118.54  3.000
 O0E  H11  N5   C10  119.22  3.000
 O0E  C11  N5   C10  121.47  3.000
 O0E  H3   N    H4   113.60  3.000
 O0E  H3   N    C    116.26  3.000
 O0E  H4   N    C    117.31  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
 O0E  CONST_01  C20  C19  C24  C    180.00   0.0  0
 O0E  CONST_02  C18  C19  C24  C      0.00   0.0  0
 O0E  CONST_03  C18  C17  C1   C      0.00   0.0  0
 O0E  CONST_04  C19  C24  C    C1     0.00   0.0  0
 O0E  CONST_05  C19  C18  C17  C1     0.00   0.0  0
 O0E  CONST_06  C23  C18  C17  C1   180.00   0.0  0
 O0E  CONST_07  C20  C19  C18  C17  180.00   0.0  0
 O0E  CONST_08  C24  C19  C18  C17    0.00   0.0  0
 O0E  CONST_09  C22  C23  C18  C17  180.00   0.0  0
 O0E  CONST_10  C24  C    C1   C17    0.00   0.0  0
 O0E  CONST_11  C21  C20  C19  C18    0.00   0.0  0
 O0E  CONST_12  C21  C22  C23  C18    0.00   0.0  0
 O0E  CONST_13  C22  C21  C20  C19    0.00   0.0  0
 O0E  CONST_14  C22  C23  C18  C19    0.00   0.0  0
 O0E  CONST_15  C23  C22  C21  C20    0.00   0.0  0
 O0E  CONST_16  C23  C18  C19  C20    0.00   0.0  0
 O0E  CONST_17  C24  C19  C20  C21  180.00   0.0  0
 O0E  CONST_18  C24  C19  C18  C23  180.00   0.0  0
 O0E  CONST_19  C7   N2   C6   C5     0.00   0.0  0
 O0E  CONST_20  N2   C7   N3   C5     0.00   0.0  0
 O0E  CONST_21  N3   C7   N2   C6     0.00   0.0  0
 O0E  CONST_22  C7   N3   C5   C6     0.00   0.0  0
 O0E  CONST_23  N3   C5   C6   N2     0.00   0.0  0
 O0E  CONST_24  C19  C24  C    N    180.00   0.0  0
 O0E  CONST_25  C17  C1   C    N    180.00   0.0  0
 O0E  CONST_26  C2   C1   C17  C18  180.00   0.0  0
 O0E  CONST_27  C24  C    C1   C2   180.00   0.0  0
 O0E  CONST_28  N2   C6   C5   C4   180.00   0.0  0
 O0E  CONST_29  C7   N3   C5   C4   180.00   0.0  0
 O0E  CONST_30  H23  C17  C1   C    180.00   0.0  0
 O0E  CONST_31  H28  C24  C    C1   180.00   0.0  0
 O0E  CONST_32  H27  C23  C18  C17    0.00   0.0  0
 O0E  CONST_33  H24  C20  C19  C18  180.00   0.0  0
 O0E  CONST_34  H26  C22  C23  C18  180.00   0.0  0
 O0E  CONST_35  H25  C21  C20  C19  180.00   0.0  0
 O0E  CONST_36  H9   N2   C6   C5   180.00   0.0  0
 O0E  CONST_37  H10  C7   N3   C5   180.00   0.0  0
 O0E  CONST_38  H8   C6   N2   C7   180.00   0.0  0
 O0E  CONST_39  C3   C8   N4   C16    0.00   0.0  0
 O0E  CONST_40  O2   C8   N4   C16  180.00   0.0  0
 O0E  CONST_41  C9   N4   C8   C3   180.00   0.0  0
 O0E  CONST_42  O2   C8   N4   C9     0.00   0.0  0
 O0E  CONST_44  H3   N    C    C1   180.00   0.0  0
 O0E  CONST_45  C3   N1   C2   C1   180.00   0.0  0
 O0E  CONST_46  C9   C10  N5   C11  180.00   0.0  0
 O0E  CONST_47  H5   N1   C2   C1     0.00   0.0  0
 O0E  CONST_48  H11  N5   C10  C9     0.00   0.0  0
 O0E  CONST_49  C3   N1   C2   O3     0.00   0.0  0
 O0E  CONST_50  O1   C10  N5   C11    0.00   0.0  0
 O0E  CONST_51  H12  N6   C12  O      0.00   0.0  0
 O0E  CONST_52  H13  N6   C12  O    180.00   0.0  0
 O0E  Var_01    N4   C16  C15  C14  -34.98  30.0  1
 O0E  Var_02    C9   N4   C16  C15   19.73  30.0  1
 O0E  Var_03    C9   C14  C15  C16   37.74  30.0  1
 O0E  Var_04    C    C1   C2   O3   -43.72  30.0  2
 O0E  Var_05    C6   C5   C4   C3    93.07  30.0  2

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
 O0E  chir_01  C11  C13  N5   C12  positiv
 O0E  chir_02  C3   N1   C4   C8   negativ
 O0E  chir_03  C9   N4   C10  C14  positiv

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
 O0E  plan-1  C4   0.020
 O0E  plan-1  C5   0.020
 O0E  plan-1  C6   0.020
 O0E  plan-1  C7   0.020
 O0E  plan-1  N2   0.020
 O0E  plan-1  N3   0.020
 O0E  plan-1  H8   0.020
 O0E  plan-1  H10  0.020
 O0E  plan-1  H9   0.020
 O0E  plan-2  C    0.020
 O0E  plan-2  C1   0.020
 O0E  plan-2  C17  0.020
 O0E  plan-2  C18  0.020
 O0E  plan-2  C19  0.020
 O0E  plan-2  C2   0.020
 O0E  plan-2  C20  0.020
 O0E  plan-2  C21  0.020
 O0E  plan-2  C22  0.020
 O0E  plan-2  C23  0.020
 O0E  plan-2  C24  0.020
 O0E  plan-2  H23  0.020
 O0E  plan-2  H24  0.020
 O0E  plan-2  H25  0.020
 O0E  plan-2  H26  0.020
 O0E  plan-2  H27  0.020
 O0E  plan-2  H28  0.020
 O0E  plan-2  N    0.020
 O0E  plan-3  O    0.020
 O0E  plan-3  C11  0.020
 O0E  plan-3  C12  0.020
 O0E  plan-3  N6   0.020
 O0E  plan-3  H12  0.020
 O0E  plan-3  H13  0.020
 O0E  plan-4  O3   0.020
 O0E  plan-4  C1   0.020
 O0E  plan-4  C2   0.020
 O0E  plan-4  C3   0.020
 O0E  plan-4  N1   0.020
 O0E  plan-4  H5   0.020
 O0E  plan-5  C16  0.020
 O0E  plan-5  C3   0.020
 O0E  plan-5  C8   0.020
 O0E  plan-5  C9   0.020
 O0E  plan-5  N4   0.020
 O0E  plan-5  O2   0.020
 O0E  plan-6  C    0.020
 O0E  plan-6  H4   0.020
 O0E  plan-6  H3   0.020
 O0E  plan-6  N    0.020
 O0E  plan-7  C10  0.020
 O0E  plan-7  C11  0.020
 O0E  plan-7  C9   0.020
 O0E  plan-7  O1   0.020
 O0E  plan-7  N5   0.020
 O0E  plan-7  H11  0.020

