# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:55:51 2021
#   Inital geometry file: a 147 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34
#
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
 Q7Z  Q7Z  'None                     '  ligand  63  33  .  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_Q7Z
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
 Q7Z  O3   O  O2    0  -0.461  27.8769  29.9587  13.5736
 Q7Z  C4   C  CR6   0   0.294  29.7412  28.7021  12.9247
 Q7Z  C5   C  CR16  0  -0.372  30.7285  28.4264  11.9964
 Q7Z  C6   C  CR16  0  -0.335  30.8477  29.1431  10.8038
 Q7Z  N1   N  NT    0  -0.451  26.7580  33.3132  12.7929
 Q7Z  C7   C  CR6   0   0.394  29.9642  30.1785  10.5354
 Q7Z  C8   C  CR16  0  -0.513  28.9728  30.4725  11.4840
 Q7Z  N2   N  NT    0  -0.451  27.8672  32.9376   8.6896
 Q7Z  C9   C  CR6   0   0.344  28.8412  29.7494  12.6512
 Q7Z  C10  C  CH2   0  -0.336  26.8792  30.8993  13.2746
 Q7Z  C11  C  C     0   0.495  27.4019  32.3284  13.4508
 Q7Z  C12  C  CH3   0  -0.539  27.0972  34.7007  13.0567
 Q7Z  N3   N  NR15  0  -0.664  31.0964  32.9137   5.3791
 Q7Z  C13  C  CH2   0  -0.340  25.6730  33.0927  11.8411
 Q7Z  C14  C  CH2   0  -0.494  26.1114  32.6608  10.4393
 Q7Z  C15  C  CH2   0  -0.260  27.1845  33.5514   9.8252
 Q7Z  N4   N  N     0  -0.451  32.2782  30.9111   5.9784
 Q7Z  C1   C  CH3   0  -0.396  29.8865  27.0452  18.0504
 Q7Z  O1   O  O2    0  -0.482  30.2333  27.4872  16.7632
 Q7Z  C2   C  CH2   0  -0.159  30.0821  26.4874  15.7911
 Q7Z  C3   C  CH2   0  -0.217  30.4683  27.0318  14.4413
 Q7Z  O2   O  O2    0  -0.467  29.5505  28.0479  14.0886
 Q7Z  C16  C  CH3   0  -0.527  26.9585  32.5321   7.6305
 Q7Z  C17  C  CH2   0  -0.390  28.8926  33.8468   8.1820
 Q7Z  C18  C  CR5   0  -0.025  29.8119  33.2052   7.1954
 Q7Z  C19  C  CR15  0  -0.060  30.1526  33.7118   5.9738
 Q7Z  C20  C  CR56  0   0.484  31.3830  31.8787   6.2009
 Q7Z  C21  C  CR16  0   0.046  32.3630  30.0580   6.9760
 Q7Z  N5   N  N     0  -0.490  31.6587  30.0404   8.1093
 Q7Z  C22  C  CR6   0   0.470  30.7472  30.9894   8.3084
 Q7Z  N6   N  NH1   0  -0.811  29.9565  30.9910   9.4044
 Q7Z  C23  C  CR56  0  -0.131  30.5905  32.0110   7.3466
 Q7Z  H1   H  HCR6  0   0.281  31.4361  27.6271  12.1706
 Q7Z  H2   H  HCR6  0   0.280  31.6210  28.8799  10.1017
 Q7Z  H3   H  HCR6  0   0.269  28.3104  31.3016  11.2820
 Q7Z  H5   H  HCH2  0   0.256  26.4429  30.6979  12.2939
 Q7Z  H6   H  HCH2  0   0.313  26.0847  30.7485  14.0101
 Q7Z  H7   H  HCH3  0   0.263  27.9223  34.7628  13.7575
 Q7Z  H8   H  HCH3  0   0.243  27.3866  35.2130  12.1388
 Q7Z  H9   H  HCH3  0   0.251  26.2372  35.2230  13.4784
 Q7Z  H10  H  HNR5  0   0.413  31.5162  33.0771   4.4784
 Q7Z  H11  H  HCH2  0   0.275  25.1241  34.0323  11.7769
 Q7Z  H12  H  HCH2  0   0.278  24.9604  32.3666  12.2360
 Q7Z  H13  H  HCH2  0   0.265  25.2133  32.6535   9.8183
 Q7Z  H14  H  HCH2  0   0.229  26.4671  31.6270  10.4558
 Q7Z  H15  H  HCH2  0   0.236  27.9581  33.7532  10.5710
 Q7Z  H16  H  HCH2  0   0.224  26.7433  34.5223   9.5489
 Q7Z  H17  H  HCH3  0   0.235  30.0457  27.8702  18.7436
 Q7Z  H18  H  HCH3  0   0.205  28.8353  26.7388  18.1120
 Q7Z  H19  H  HCH3  0   0.204  30.5019  26.1975  18.3754
 Q7Z  H20  H  HCH2  0   0.210  29.0496  26.1103  15.7632
 Q7Z  H21  H  HCH2  0   0.213  30.7283  25.6240  16.0026
 Q7Z  H22  H  HCH2  0   0.231  30.4465  26.2119  13.7145
 Q7Z  H23  H  HCH2  0   0.229  31.4920  27.4237  14.4685
 Q7Z  H24  H  HCH3  0   0.248  26.2478  31.7927   7.9939
 Q7Z  H25  H  HCH3  0   0.207  26.3940  33.3799   7.2168
 Q7Z  H26  H  HCH3  0   0.250  27.5205  32.0748   6.8176
 Q7Z  H27  H  HCH2  0   0.257  29.4692  34.1996   9.0433
 Q7Z  H28  H  HCH2  0   0.237  28.4436  34.7426   7.7259
 Q7Z  H29  H  HCR5  0   0.292  29.7962  34.6022   5.4809
 Q7Z  H30  H  HCR6  0   0.246  33.0884  29.2586   6.8677
 Q7Z  H31  H  HNH1  0   0.438  29.1567  31.6328   9.3263
 Q7Z  O4   O  O     0  -0.481  28.3393  32.5200  14.2084

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
 Q7Z  N3   C19  aromatic  1.372  0.020  1.372
 Q7Z  N3   C20  aromatic  1.352  0.020  1.352
 Q7Z  C19  C18  single    1.366  0.020  1.366
 Q7Z  N4   C20  aromatic  1.337  0.020  1.337
 Q7Z  N4   C21  aromatic  1.315  0.020  1.315
 Q7Z  C20  C23  single    1.399  0.020  1.399
 Q7Z  C18  C23  aromatic  1.434  0.020  1.434
 Q7Z  C18  C17  single    1.493  0.020  1.493
 Q7Z  C21  N5   aromatic  1.334  0.020  1.334
 Q7Z  C23  C22  aromatic  1.412  0.020  1.412
 Q7Z  C16  N2   single    1.453  0.020  1.453
 Q7Z  C17  N2   single    1.461  0.020  1.461
 Q7Z  N5   C22  single    1.331  0.020  1.331
 Q7Z  C22  N6   single    1.351  0.020  1.351
 Q7Z  N2   C15  single    1.460  0.020  1.460
 Q7Z  N6   C7   single    1.393  0.020  1.393
 Q7Z  C15  C14  single    1.524  0.020  1.524
 Q7Z  C14  C13  single    1.531  0.020  1.531
 Q7Z  C7   C6   single    1.387  0.020  1.387
 Q7Z  C7   C8   aromatic  1.403  0.020  1.403
 Q7Z  C6   C5   aromatic  1.396  0.020  1.396
 Q7Z  C8   C9   aromatic  1.379  0.020  1.379
 Q7Z  C13  N1   single    1.460  0.020  1.460
 Q7Z  C5   C4   aromatic  1.383  0.020  1.383
 Q7Z  C9   C4   single    1.408  0.020  1.408
 Q7Z  C9   O3   single    1.351  0.020  1.351
 Q7Z  C4   O2   single    1.349  0.020  1.349
 Q7Z  N1   C12  single    1.452  0.020  1.452
 Q7Z  N1   C11  single    1.348  0.020  1.348
 Q7Z  C10  O3   single    1.403  0.020  1.403
 Q7Z  C10  C11  single    1.532  0.020  1.532
 Q7Z  C11  O4   double    1.220  0.020  1.220
 Q7Z  O2   C3   single    1.414  0.020  1.414
 Q7Z  C3   C2   single    1.506  0.020  1.506
 Q7Z  C2   O1   single    1.403  0.020  1.403
 Q7Z  O1   C1   single    1.404  0.020  1.404
 Q7Z  C5   H1   single    0.930  0.020  1.080
 Q7Z  C6   H2   single    0.930  0.020  1.080
 Q7Z  C8   H3   single    0.930  0.020  1.080
 Q7Z  C10  H5   single    0.970  0.020  1.090
 Q7Z  C10  H6   single    0.970  0.020  1.090
 Q7Z  C12  H7   single    0.970  0.020  1.090
 Q7Z  C12  H8   single    0.970  0.020  1.090
 Q7Z  C12  H9   single    0.970  0.020  1.090
 Q7Z  N3   H10  single    0.860  0.020  1.020
 Q7Z  C13  H11  single    0.970  0.020  1.090
 Q7Z  C13  H12  single    0.970  0.020  1.090
 Q7Z  C14  H13  single    0.970  0.020  1.090
 Q7Z  C14  H14  single    0.970  0.020  1.090
 Q7Z  C15  H15  single    0.970  0.020  1.090
 Q7Z  C15  H16  single    0.970  0.020  1.090
 Q7Z  C1   H17  single    0.970  0.020  1.090
 Q7Z  C1   H18  single    0.970  0.020  1.090
 Q7Z  C1   H19  single    0.970  0.020  1.090
 Q7Z  C2   H20  single    0.970  0.020  1.090
 Q7Z  C2   H21  single    0.970  0.020  1.090
 Q7Z  C3   H22  single    0.970  0.020  1.090
 Q7Z  C3   H23  single    0.970  0.020  1.090
 Q7Z  C16  H24  single    0.970  0.020  1.090
 Q7Z  C16  H25  single    0.970  0.020  1.090
 Q7Z  C16  H26  single    0.970  0.020  1.090
 Q7Z  C17  H27  single    0.970  0.020  1.090
 Q7Z  C17  H28  single    0.970  0.020  1.090
 Q7Z  C19  H29  single    0.930  0.020  1.080
 Q7Z  C21  H30  single    0.930  0.020  1.080
 Q7Z  N6   H31  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
 Q7Z  C10  O3   C9   117.77  3.000
 Q7Z  O2   C4   C9   115.98  3.000
 Q7Z  O2   C4   C5   125.70  3.000
 Q7Z  C9   C4   C5   118.32  3.000
 Q7Z  H1   C5   C6   117.45  3.000
 Q7Z  H1   C5   C4   120.42  3.000
 Q7Z  C6   C5   C4   122.13  3.000
 Q7Z  H2   C6   C7   120.89  3.000
 Q7Z  H2   C6   C5   119.51  3.000
 Q7Z  C7   C6   C5   119.60  3.000
 Q7Z  C13  N1   C12  115.86  3.000
 Q7Z  C12  N1   C11  119.85  3.000
 Q7Z  C13  N1   C11  124.25  3.000
 Q7Z  N6   C7   C8   115.01  3.000
 Q7Z  C8   C7   C6   118.39  3.000
 Q7Z  N6   C7   C6   126.60  3.000
 Q7Z  H3   C8   C9   120.14  3.000
 Q7Z  H3   C8   C7   117.88  3.000
 Q7Z  C9   C8   C7   121.98  3.000
 Q7Z  C17  N2   C16  111.05  3.000
 Q7Z  C17  N2   C15  109.67  3.000
 Q7Z  C16  N2   C15  113.06  3.000
 Q7Z  C8   C9   C4   119.57  3.000
 Q7Z  C4   C9   O3   116.04  3.000
 Q7Z  C8   C9   O3   124.38  3.000
 Q7Z  H6   C10  H5   106.76  3.000
 Q7Z  H6   C10  C11  107.42  3.000
 Q7Z  H5   C10  C11  114.31  3.000
 Q7Z  H6   C10  O3   106.31  3.000
 Q7Z  H5   C10  O3   110.59  3.000
 Q7Z  C11  C10  O3   110.99  3.000
 Q7Z  C10  C11  N1   117.54  3.000
 Q7Z  C10  C11  O4   118.68  3.000
 Q7Z  N1   C11  O4   123.72  3.000
 Q7Z  H9   C12  H8   108.04  3.000
 Q7Z  H9   C12  H7   108.82  3.000
 Q7Z  H8   C12  H7   108.37  3.000
 Q7Z  H9   C12  N1   110.09  3.000
 Q7Z  H8   C12  N1   110.97  3.000
 Q7Z  H7   C12  N1   110.48  3.000
 Q7Z  H10  N3   C20  125.41  3.000
 Q7Z  H10  N3   C19  125.46  3.000
 Q7Z  C20  N3   C19  109.13  3.000
 Q7Z  H12  C13  H11  105.43  3.000
 Q7Z  H12  C13  C14  109.31  3.000
 Q7Z  H11  C13  C14  109.47  3.000
 Q7Z  H12  C13  N1   110.47  3.000
 Q7Z  H11  C13  N1   106.40  3.000
 Q7Z  C14  C13  N1   115.26  3.000
 Q7Z  H14  C14  H13  105.66  3.000
 Q7Z  H14  C14  C15  109.24  3.000
 Q7Z  H13  C14  C15  110.73  3.000
 Q7Z  H14  C14  C13  110.24  3.000
 Q7Z  H13  C14  C13  106.69  3.000
 Q7Z  C15  C14  C13  113.94  3.000
 Q7Z  H16  C15  H15  106.96  3.000
 Q7Z  H16  C15  C14  109.52  3.000
 Q7Z  H15  C15  C14  109.35  3.000
 Q7Z  H16  C15  N2   111.26  3.000
 Q7Z  H15  C15  N2   106.10  3.000
 Q7Z  C14  C15  N2   113.39  3.000
 Q7Z  C21  N4   C20  112.73  3.000
 Q7Z  H19  C1   H18  107.78  3.000
 Q7Z  H19  C1   H17  108.35  3.000
 Q7Z  H18  C1   H17  108.42  3.000
 Q7Z  H19  C1   O1   112.10  3.000
 Q7Z  H18  C1   O1   112.09  3.000
 Q7Z  H17  C1   O1   107.99  3.000
 Q7Z  C2   O1   C1   112.60  3.000
 Q7Z  H21  C2   H20  106.71  3.000
 Q7Z  H21  C2   C3   107.80  3.000
 Q7Z  H20  C2   C3   110.01  3.000
 Q7Z  H21  C2   O1   111.29  3.000
 Q7Z  H20  C2   O1   111.30  3.000
 Q7Z  C3   C2   O1   109.63  3.000
 Q7Z  H23  C3   H22  107.61  3.000
 Q7Z  H23  C3   O2   110.81  3.000
 Q7Z  H22  C3   O2   111.05  3.000
 Q7Z  H23  C3   C2   110.27  3.000
 Q7Z  H22  C3   C2   108.60  3.000
 Q7Z  O2   C3   C2   108.48  3.000
 Q7Z  C3   O2   C4   118.17  3.000
 Q7Z  H26  C16  H25  107.94  3.000
 Q7Z  H26  C16  H24  107.53  3.000
 Q7Z  H25  C16  H24  108.32  3.000
 Q7Z  H26  C16  N2   109.78  3.000
 Q7Z  H25  C16  N2   112.34  3.000
 Q7Z  H24  C16  N2   110.77  3.000
 Q7Z  H28  C17  H27  106.18  3.000
 Q7Z  H28  C17  C18  109.08  3.000
 Q7Z  H27  C17  C18  109.51  3.000
 Q7Z  H28  C17  N2   111.35  3.000
 Q7Z  H27  C17  N2   107.26  3.000
 Q7Z  C18  C17  N2   113.21  3.000
 Q7Z  C23  C18  C19  105.54  3.000
 Q7Z  C23  C18  C17  128.50  3.000
 Q7Z  C19  C18  C17  125.82  3.000
 Q7Z  H29  C19  C18  129.25  3.000
 Q7Z  H29  C19  N3   120.65  3.000
 Q7Z  C18  C19  N3   110.10  3.000
 Q7Z  C23  C20  N4   125.73  3.000
 Q7Z  C23  C20  N3   107.77  3.000
 Q7Z  N4   C20  N3   126.50  3.000
 Q7Z  H30  C21  N5   115.34  3.000
 Q7Z  H30  C21  N4   116.44  3.000
 Q7Z  N5   C21  N4   128.22  3.000
 Q7Z  C22  N5   C21  118.63  3.000
 Q7Z  C23  C22  N6   119.12  3.000
 Q7Z  N6   C22  N5   121.53  3.000
 Q7Z  C23  C22  N5   119.35  3.000
 Q7Z  H31  N6   C22  113.21  3.000
 Q7Z  H31  N6   C7   115.48  3.000
 Q7Z  C22  N6   C7   130.89  3.000
 Q7Z  C22  C23  C20  115.24  3.000
 Q7Z  C22  C23  C18  137.30  3.000
 Q7Z  C20  C23  C18  107.45  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
 Q7Z  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 Q7Z  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 Q7Z  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 Q7Z  CONST_04  C8   C9   C4   C5      0.00   0.0  0
 Q7Z  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 Q7Z  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 Q7Z  CONST_07  C23  C18  C19  N3      0.00   0.0  0
 Q7Z  CONST_08  C21  N4   C20  N3    180.00   0.0  0
 Q7Z  CONST_09  C18  C23  C20  N3      0.00   0.0  0
 Q7Z  CONST_10  C22  C23  C20  N3    180.00   0.0  0
 Q7Z  CONST_11  C19  N3   C20  N4    180.00   0.0  0
 Q7Z  CONST_12  C18  C23  C20  N4    180.00   0.0  0
 Q7Z  CONST_13  C22  C23  C20  N4      0.00   0.0  0
 Q7Z  CONST_14  C22  N5   C21  N4      0.00   0.0  0
 Q7Z  CONST_15  C20  N3   C19  C18     0.00   0.0  0
 Q7Z  CONST_16  N5   C22  C23  C18   180.00   0.0  0
 Q7Z  CONST_17  C23  C20  N3   C19     0.00   0.0  0
 Q7Z  CONST_18  C20  C23  C18  C19     0.00   0.0  0
 Q7Z  CONST_19  C22  C23  C18  C19   180.00   0.0  0
 Q7Z  CONST_20  N5   C21  N4   C20     0.00   0.0  0
 Q7Z  CONST_21  N5   C22  C23  C20     0.00   0.0  0
 Q7Z  CONST_22  C23  C20  N4   C21     0.00   0.0  0
 Q7Z  CONST_23  C23  C22  N5   C21     0.00   0.0  0
 Q7Z  CONST_24  C13  N1   C11  C10     0.00   0.0  0
 Q7Z  CONST_25  O2   C4   C9   O3      0.00   0.0  0
 Q7Z  CONST_26  O2   C4   C5   C6    180.00   0.0  0
 Q7Z  CONST_27  O2   C4   C9   C8    180.00   0.0  0
 Q7Z  CONST_28  C13  N1   C11  O4    180.00   0.0  0
 Q7Z  CONST_29  C12  N1   C11  C10   180.00   0.0  0
 Q7Z  CONST_30  H3   C8   C9   O3      0.00   0.0  0
 Q7Z  CONST_31  H2   C6   C5   C4    180.00   0.0  0
 Q7Z  CONST_32  H1   C5   C6   C7    180.00   0.0  0
 Q7Z  CONST_33  H10  N3   C20  N4      0.00   0.0  0
 Q7Z  CONST_34  H29  C19  C18  C17     0.00   0.0  0
 Q7Z  CONST_35  H30  C21  N4   C20   180.00   0.0  0
 Q7Z  CONST_36  C12  N1   C11  O4      0.00   0.0  0
 Q7Z  Var_01    N1   C11  C10  O3    158.00  30.0  1
 Q7Z  Var_02    C22  N6   C7   C6      0.95  30.0  1
 Q7Z  Var_03    C15  C14  C13  N1    -50.83  30.0  1
 Q7Z  Var_04    C23  C22  N6   C7   -174.62  30.0  1
 Q7Z  Var_05    C19  C18  C17  N2    130.69  30.0  1
 Q7Z  Var_06    C13  C14  C15  N2    163.29  30.0  1
 Q7Z  Var_07    C11  C10  O3   C9    -76.89  30.0  1
 Q7Z  Var_08    C14  C13  N1   C11   -79.51  30.0  1
 Q7Z  Var_09    C17  N2   C15  C14  -178.90  30.0  1
 Q7Z  Var_10    C18  C17  N2   C15   168.98  30.0  1
 Q7Z  Var_11    H7   C12  N1   C11     3.46  30.0  3
 Q7Z  Var_12    H24  C16  N2   C15   -60.90  30.0  3
 Q7Z  Var_13    C2   C3   O2   C4    177.94  30.0  3
 Q7Z  Var_14    C3   C2   O1   C1    179.91  30.0  1
 Q7Z  Var_15    O2   C3   C2   O1    -65.12  30.0  2
 Q7Z  Var_16    H17  C1   O1   C2    179.13  30.0  3

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
 Q7Z  plan-1  N3   0.020
 Q7Z  plan-1  N4   0.020
 Q7Z  plan-1  C17  0.020
 Q7Z  plan-1  C18  0.020
 Q7Z  plan-1  C19  0.020
 Q7Z  plan-1  C20  0.020
 Q7Z  plan-1  C21  0.020
 Q7Z  plan-1  N5   0.020
 Q7Z  plan-1  C22  0.020
 Q7Z  plan-1  N6   0.020
 Q7Z  plan-1  C23  0.020
 Q7Z  plan-1  H10  0.020
 Q7Z  plan-1  H29  0.020
 Q7Z  plan-1  H30  0.020
 Q7Z  plan-2  O3   0.020
 Q7Z  plan-2  C4   0.020
 Q7Z  plan-2  C5   0.020
 Q7Z  plan-2  C6   0.020
 Q7Z  plan-2  C7   0.020
 Q7Z  plan-2  C8   0.020
 Q7Z  plan-2  C9   0.020
 Q7Z  plan-2  O2   0.020
 Q7Z  plan-2  N6   0.020
 Q7Z  plan-2  H1   0.020
 Q7Z  plan-2  H2   0.020
 Q7Z  plan-2  H3   0.020
 Q7Z  plan-3  N1   0.020
 Q7Z  plan-3  C10  0.020
 Q7Z  plan-3  C11  0.020
 Q7Z  plan-3  C12  0.020
 Q7Z  plan-3  C13  0.020
 Q7Z  plan-3  O4   0.020

