# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:28:45 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
#
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
 8N7  8N7  6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide  ligand  64  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8N7
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
 8N7  C10   C  CH2   0  -0.493   4.0821   0.3879   1.2188
 8N7  C13   C  CH2   0  -0.432   4.7758   3.6270  -0.7951
 8N7  C15   C  CH2   0  -0.427   3.4640   2.0669  -2.2576
 8N7  C17   C  CR6   0   0.297  -1.2625  -1.8808   0.2755
 8N7  C20   C  CH1   0   0.023  -1.0731   1.7247   0.5855
 8N7  C21   C  CH2   0  -0.485   0.0045   2.4771   1.3453
 8N7  C22   C  CH2   0  -0.191  -0.0495   3.9554   0.9867
 8N7  C24   C  CH2   0  -0.185  -0.9652   3.5288  -1.1210
 8N7  C26   C  CR16  0  -0.392  -3.1316  -0.3406   0.3026
 8N7  C28   C  CR16  0  -0.299  -3.4848  -2.6611  -0.2287
 8N7  N01   N  NH1   0  -0.756   0.1063  -2.0103   0.4348
 8N7  O03   O  O     0  -0.451   0.5407  -4.2211   0.0206
 8N7  C04   C  CR6   0   0.128   2.3555  -2.7372   0.4635
 8N7  N05   N  N     0  -0.470   2.6128  -1.4716   0.7726
 8N7  C06   C  CR6   0   0.277   3.8649  -1.0617   0.9127
 8N7  C07   C  CR16  0  -0.340   4.9288  -1.9505   0.7450
 8N7  C08   C  CR16  0  -0.140   4.6635  -3.2727   0.4354
 8N7  C09   C  CR16  0  -0.307   3.3456  -3.6879   0.2887
 8N7  C11   C  CH1   0  -0.230   4.3448   1.2483  -0.0270
 8N7  C12   C  CH2   0  -0.417   4.5394   2.7049   0.3953
 8N7  C14   C  CH2   0  -0.438   3.6455   3.5133  -1.8118
 8N7  C16   C  CH2   0  -0.428   3.2314   1.1408  -1.0673
 8N7  C18   C  CR6   0   0.361  -1.7847  -0.5838   0.4761
 8N7  O19   O  O2    0  -0.509  -0.8828   0.3388   0.8673
 8N7  O23   O  O2    0  -0.473   0.0666   4.1657  -0.4023
 8N7  C25   C  CH2   0  -0.497  -0.9646   2.0210  -0.9028
 8N7  C27   C  CR6   0   0.055  -3.9935  -1.3823  -0.0492
 8N7  C29   C  CR16  0  -0.305  -2.1306  -2.9113  -0.0674
 8N7  C30   C  CR5   0   0.504  -5.4084  -1.0911  -0.2135
 8N7  N31   N  NR15  0  -0.508  -6.3913  -1.9773  -0.4056
 8N7  N32   N  N     0  -0.073  -7.5428  -1.3354  -0.5040
 8N7  N33   N  N     0  -0.139  -7.2751  -0.0969  -0.3751
 8N7  N34   N  N     0  -0.349  -5.9717   0.0979  -0.1942
 8N7  H102  H  HCH2  0   0.241   3.1970   0.7699   1.7345
 8N7  H101  H  HCH2  0   0.251   4.9276   0.4965   1.9030
 8N7  H132  H  HCH2  0   0.226   4.8788   4.6589  -0.4503
 8N7  H131  H  HCH2  0   0.208   5.7252   3.3641  -1.2744
 8N7  H152  H  HCH2  0   0.225   2.6264   1.9850  -2.9548
 8N7  H151  H  HCH2  0   0.208   4.3553   1.7388  -2.8035
 8N7  H201  H  HCH1  0   0.239  -2.0521   2.0504   0.9589
 8N7  H212  H  HCH2  0   0.258  -0.1271   2.3588   2.4230
 8N7  H211  H  HCH2  0   0.240   0.9871   2.0714   1.0854
 8N7  H221  H  HCH2  0   0.206  -0.9870   4.3912   1.3625
 8N7  H222  H  HCH2  0   0.246   0.7736   4.4885   1.4636
 8N7  H242  H  HCH2  0   0.206  -1.9438   3.9419  -0.8334
 8N7  H241  H  HCH2  0   0.246  -0.8116   3.7564  -2.1760
 8N7  H261  H  HCR6  0   0.287  -3.5342   0.6521   0.4538
 8N7  H281  H  HCR6  0   0.255  -4.1247  -3.4887  -0.5042
 8N7  H011  H  HNH1  0   0.422   0.6179  -1.1602   0.6555
 8N7  H071  H  HCR6  0   0.273   5.9471  -1.6042   0.8634
 8N7  H081  H  HCR6  0   0.280   5.4742  -3.9770   0.3082
 8N7  H091  H  HCR6  0   0.276   3.1011  -4.7116   0.0444
 8N7  H111  H  HCH1  0   0.221   5.2785   0.9011  -0.4896
 8N7  H121  H  HCH2  0   0.228   5.3698   2.7784   1.1035
 8N7  H122  H  HCH2  0   0.205   3.6432   3.0382   0.9333
 8N7  H141  H  HCH2  0   0.214   2.7112   3.8669  -1.3621
 8N7  H142  H  HCH2  0   0.223   3.8422   4.1559  -2.6738
 8N7  H162  H  HCH2  0   0.211   2.2766   1.4008  -0.5955
 8N7  H161  H  HCH2  0   0.231   3.1286   0.1111  -1.4177
 8N7  H252  H  HCH2  0   0.244  -0.0371   1.5904  -1.2930
 8N7  H251  H  HCH2  0   0.257  -1.7939   1.5829  -1.4637
 8N7  H291  H  HCR6  0   0.289  -1.7580  -3.9104  -0.2228
 8N7  H1    H  HNR5  0   0.450  -6.3657  -2.9855  -0.4645
 8N7  C02   C  C     0   0.527   0.9051  -3.0896   0.2848

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
 8N7  N32  N33   aromatic  1.274  0.020  1.274
 8N7  N32  N31   aromatic  1.322  0.020  1.322
 8N7  N33  N34   aromatic  1.330  0.020  1.330
 8N7  N31  C30   aromatic  1.337  0.020  1.337
 8N7  N34  C30   aromatic  1.316  0.020  1.316
 8N7  C30  C27   single    1.454  0.020  1.454
 8N7  C27  C28   aromatic  1.388  0.020  1.388
 8N7  C27  C26   aromatic  1.397  0.020  1.397
 8N7  C28  C29   aromatic  1.386  0.020  1.386
 8N7  C26  C18   aromatic  1.380  0.020  1.380
 8N7  C29  C17   aromatic  1.390  0.020  1.390
 8N7  C18  C17   aromatic  1.413  0.020  1.413
 8N7  C18  O19   single    1.348  0.020  1.348
 8N7  C25  C24   single    1.524  0.020  1.524
 8N7  C25  C20   single    1.521  0.020  1.521
 8N7  C17  N01   single    1.384  0.020  1.384
 8N7  C24  O23   single    1.410  0.020  1.410
 8N7  O19  C20   single    1.427  0.020  1.427
 8N7  C20  C21   single    1.518  0.020  1.518
 8N7  O23  C22   single    1.410  0.020  1.410
 8N7  N01  C02   single    1.351  0.020  1.351
 8N7  O03  C02   double    1.218  0.020  1.218
 8N7  C21  C22   single    1.522  0.020  1.522
 8N7  C02  C04   single    1.503  0.020  1.503
 8N7  C04  N05   aromatic  1.328  0.020  1.328
 8N7  C04  C09   aromatic  1.384  0.020  1.384
 8N7  C14  C15   single    1.524  0.020  1.524
 8N7  C14  C13   single    1.525  0.020  1.525
 8N7  N05  C06   aromatic  1.325  0.020  1.325
 8N7  C15  C16   single    1.526  0.020  1.526
 8N7  C09  C08   aromatic  1.389  0.020  1.389
 8N7  C13  C12   single    1.524  0.020  1.524
 8N7  C16  C11   single    1.528  0.020  1.528
 8N7  C11  C12   single    1.529  0.020  1.529
 8N7  C11  C10   single    1.537  0.020  1.537
 8N7  C06  C10   single    1.497  0.020  1.497
 8N7  C06  C07   aromatic  1.396  0.020  1.396
 8N7  C08  C07   aromatic  1.384  0.020  1.384
 8N7  C10  H102  single    0.970  0.020  1.090
 8N7  C10  H101  single    0.970  0.020  1.090
 8N7  C13  H132  single    0.970  0.020  1.090
 8N7  C13  H131  single    0.970  0.020  1.090
 8N7  C15  H152  single    0.970  0.020  1.090
 8N7  C15  H151  single    0.970  0.020  1.090
 8N7  C20  H201  single    0.970  0.020  1.090
 8N7  C21  H212  single    0.970  0.020  1.090
 8N7  C21  H211  single    0.970  0.020  1.090
 8N7  C22  H221  single    0.970  0.020  1.090
 8N7  C22  H222  single    0.970  0.020  1.090
 8N7  C24  H242  single    0.970  0.020  1.090
 8N7  C24  H241  single    0.970  0.020  1.090
 8N7  C26  H261  single    0.930  0.020  1.080
 8N7  C28  H281  single    0.930  0.020  1.080
 8N7  N01  H011  single    0.860  0.020  1.020
 8N7  C07  H071  single    0.930  0.020  1.080
 8N7  C08  H081  single    0.930  0.020  1.080
 8N7  C09  H091  single    0.930  0.020  1.080
 8N7  C11  H111  single    0.970  0.020  1.090
 8N7  C12  H121  single    0.970  0.020  1.090
 8N7  C12  H122  single    0.970  0.020  1.090
 8N7  C14  H141  single    0.970  0.020  1.090
 8N7  C14  H142  single    0.970  0.020  1.090
 8N7  C16  H162  single    0.970  0.020  1.090
 8N7  C16  H161  single    0.970  0.020  1.090
 8N7  C25  H252  single    0.970  0.020  1.090
 8N7  C25  H251  single    0.970  0.020  1.090
 8N7  C29  H291  single    0.930  0.020  1.080
 8N7  N31  H1    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
 8N7  H101  C10  H102  107.23  3.000
 8N7  H101  C10  C11   108.65  3.000
 8N7  H102  C10  C11   108.98  3.000
 8N7  H101  C10  C06   109.65  3.000
 8N7  H102  C10  C06   108.49  3.000
 8N7  C11   C10  C06   113.65  3.000
 8N7  H131  C13  H132  106.44  3.000
 8N7  H131  C13  C14   109.44  3.000
 8N7  H132  C13  C14   110.53  3.000
 8N7  H131  C13  C12   109.33  3.000
 8N7  H132  C13  C12   109.84  3.000
 8N7  C14   C13  C12   111.15  3.000
 8N7  H151  C15  H152  106.45  3.000
 8N7  H151  C15  C16   109.33  3.000
 8N7  H152  C15  C16   109.59  3.000
 8N7  H151  C15  C14   109.45  3.000
 8N7  H152  C15  C14   110.42  3.000
 8N7  C16   C15  C14   111.47  3.000
 8N7  C29   C17  C18   118.99  3.000
 8N7  C18   C17  N01   115.80  3.000
 8N7  C29   C17  N01   125.21  3.000
 8N7  H201  C20  C25   109.80  3.000
 8N7  H201  C20  O19   109.89  3.000
 8N7  C25   C20  O19   111.89  3.000
 8N7  H201  C20  C21   108.41  3.000
 8N7  O19   C20  C21   106.73  3.000
 8N7  C25   C20  C21   110.03  3.000
 8N7  H211  C21  H212  107.60  3.000
 8N7  H211  C21  C22   109.63  3.000
 8N7  H212  C21  C22   109.47  3.000
 8N7  H211  C21  C20   109.56  3.000
 8N7  H212  C21  C20   110.77  3.000
 8N7  C22   C21  C20   109.77  3.000
 8N7  H222  C22  H221  107.48  3.000
 8N7  H222  C22  O23   107.20  3.000
 8N7  H221  C22  O23   110.35  3.000
 8N7  H222  C22  C21   110.18  3.000
 8N7  H221  C22  C21   109.54  3.000
 8N7  O23   C22  C21   111.97  3.000
 8N7  H241  C24  H242  107.44  3.000
 8N7  H241  C24  C25   110.19  3.000
 8N7  H242  C24  C25   109.54  3.000
 8N7  H241  C24  O23   107.21  3.000
 8N7  H242  C24  O23   110.37  3.000
 8N7  C25   C24  O23   111.96  3.000
 8N7  H261  C26  C27   119.33  3.000
 8N7  H261  C26  C18   120.49  3.000
 8N7  C27   C26  C18   120.16  3.000
 8N7  H281  C28  C29   117.99  3.000
 8N7  H281  C28  C27   121.40  3.000
 8N7  C29   C28  C27   120.61  3.000
 8N7  H011  N01  C02   113.24  3.000
 8N7  H011  N01  C17   116.39  3.000
 8N7  C02   N01  C17   130.29  3.000
 8N7  C09   C04  N05   123.06  3.000
 8N7  C09   C04  C02   120.95  3.000
 8N7  N05   C04  C02   115.98  3.000
 8N7  C06   N05  C04   120.17  3.000
 8N7  C07   C06  N05   120.69  3.000
 8N7  C07   C06  C10   122.02  3.000
 8N7  N05   C06  C10   117.27  3.000
 8N7  H071  C07  C08   120.72  3.000
 8N7  H071  C07  C06   120.00  3.000
 8N7  C08   C07  C06   119.28  3.000
 8N7  H081  C08  C09   120.27  3.000
 8N7  H081  C08  C07   120.32  3.000
 8N7  C09   C08  C07   119.41  3.000
 8N7  H091  C09  C08   121.44  3.000
 8N7  H091  C09  C04   121.17  3.000
 8N7  C08   C09  C04   117.39  3.000
 8N7  H111  C11  C16   108.09  3.000
 8N7  H111  C11  C12   108.02  3.000
 8N7  C16   C11  C12   110.36  3.000
 8N7  H111  C11  C10   108.05  3.000
 8N7  C12   C11  C10   109.34  3.000
 8N7  C16   C11  C10   112.84  3.000
 8N7  H122  C12  H121  106.39  3.000
 8N7  H122  C12  C11   108.72  3.000
 8N7  H121  C12  C11   109.84  3.000
 8N7  H122  C12  C13   109.02  3.000
 8N7  H121  C12  C13   110.32  3.000
 8N7  C11   C12  C13   112.35  3.000
 8N7  H142  C14  H141  106.71  3.000
 8N7  H142  C14  C15   110.41  3.000
 8N7  H141  C14  C15   108.95  3.000
 8N7  H142  C14  C13   110.41  3.000
 8N7  H141  C14  C13   109.54  3.000
 8N7  C15   C14  C13   110.74  3.000
 8N7  H161  C16  H162  106.24  3.000
 8N7  H161  C16  C11   110.69  3.000
 8N7  H162  C16  C11   108.97  3.000
 8N7  H161  C16  C15   109.64  3.000
 8N7  H162  C16  C15   108.94  3.000
 8N7  C11   C16  C15   112.17  3.000
 8N7  O19   C18  C26   124.68  3.000
 8N7  O19   C18  C17   114.98  3.000
 8N7  C26   C18  C17   120.33  3.000
 8N7  C18   O19  C20   121.21  3.000
 8N7  C24   O23  C22   112.00  3.000
 8N7  H251  C25  H252  107.60  3.000
 8N7  H251  C25  C24   108.84  3.000
 8N7  H252  C25  C24   109.79  3.000
 8N7  H251  C25  C20   111.71  3.000
 8N7  H252  C25  C20   109.43  3.000
 8N7  C24   C25  C20   109.44  3.000
 8N7  C30   C27  C28   121.78  3.000
 8N7  C28   C27  C26   119.57  3.000
 8N7  C30   C27  C26   118.65  3.000
 8N7  H291  C29  C28   119.22  3.000
 8N7  H291  C29  C17   120.45  3.000
 8N7  C28   C29  C17   120.32  3.000
 8N7  N34   C30  N31   106.63  3.000
 8N7  N34   C30  C27   126.58  3.000
 8N7  N31   C30  C27   126.78  3.000
 8N7  H1    N31  N32   120.15  3.000
 8N7  H1    N31  C30   130.63  3.000
 8N7  N32   N31  C30   109.22  3.000
 8N7  N33   N32  N31   106.35  3.000
 8N7  N34   N33  N32   111.23  3.000
 8N7  N33   N34  C30   106.57  3.000
 8N7  C04   C02  O03   122.16  3.000
 8N7  C04   C02  N01   111.71  3.000
 8N7  O03   C02  N01   126.12  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
 8N7  CONST_01  C27   C28  C29  C17    0.00   0.0  0
 8N7  CONST_02  C27   C26  C18  C17    0.00   0.0  0
 8N7  CONST_03  N31   C30  C27  C26  180.00   0.0  0
 8N7  CONST_04  N34   C30  C27  C26    0.00   0.0  0
 8N7  CONST_05  C29   C28  C27  C26    0.00   0.0  0
 8N7  CONST_06  C29   C17  C18  C26    0.00   0.0  0
 8N7  CONST_07  N31   C30  C27  C28    0.00   0.0  0
 8N7  CONST_08  N34   C30  C27  C28  180.00   0.0  0
 8N7  CONST_09  C18   C26  C27  C28    0.00   0.0  0
 8N7  CONST_10  C18   C17  C29  C28    0.00   0.0  0
 8N7  CONST_11  C07   C06  N05  C04    0.00   0.0  0
 8N7  CONST_12  C07   C08  C09  C04    0.00   0.0  0
 8N7  CONST_13  C08   C09  C04  N05    0.00   0.0  0
 8N7  CONST_14  C08   C07  C06  N05    0.00   0.0  0
 8N7  CONST_15  C09   C04  N05  C06    0.00   0.0  0
 8N7  CONST_16  C09   C08  C07  C06    0.00   0.0  0
 8N7  CONST_17  C30   C27  C26  C18  180.00   0.0  0
 8N7  CONST_18  N32   N31  C30  C27  180.00   0.0  0
 8N7  CONST_19  N33   N34  C30  C27  180.00   0.0  0
 8N7  CONST_20  C30   C27  C28  C29  180.00   0.0  0
 8N7  CONST_21  N33   N32  N31  C30    0.00   0.0  0
 8N7  CONST_22  N32   N33  N34  C30    0.00   0.0  0
 8N7  CONST_23  N34   N33  N32  N31    0.00   0.0  0
 8N7  CONST_24  N33   N34  C30  N31    0.00   0.0  0
 8N7  CONST_25  N34   C30  N31  N32    0.00   0.0  0
 8N7  CONST_26  C04   N05  C06  C10  180.00   0.0  0
 8N7  CONST_27  C08   C07  C06  C10  180.00   0.0  0
 8N7  CONST_28  N01   C17  C18  C26  180.00   0.0  0
 8N7  CONST_29  N01   C17  C29  C28  180.00   0.0  0
 8N7  CONST_30  C06   N05  C04  C02  180.00   0.0  0
 8N7  CONST_31  C08   C09  C04  C02  180.00   0.0  0
 8N7  CONST_32  C27   C26  C18  O19  180.00   0.0  0
 8N7  CONST_33  C29   C17  C18  O19  180.00   0.0  0
 8N7  CONST_34  H281  C28  C29  C17  180.00   0.0  0
 8N7  CONST_35  H261  C26  C18  C17  180.00   0.0  0
 8N7  CONST_36  H081  C08  C09  C04  180.00   0.0  0
 8N7  CONST_37  H091  C09  C04  N05  180.00   0.0  0
 8N7  CONST_38  H071  C07  C06  N05  180.00   0.0  0
 8N7  CONST_39  H291  C29  C17  C18  180.00   0.0  0
 8N7  CONST_40  H1    N31  C30  C27    0.00   0.0  0
 8N7  CONST_41  C04   C02  N01  C17  180.00   0.0  0
 8N7  CONST_42  C29   C17  N01  C02    0.00   0.0  0
 8N7  CONST_43  C18   C17  N01  C02  180.00   0.0  0
 8N7  CONST_44  H011  N01  C17  C18    0.00   0.0  0
 8N7  CONST_45  O03   C02  N01  C17    0.00   0.0  0
 8N7  Var_01    C16   C15  C14  C13   55.62  30.0  1
 8N7  Var_02    C12   C13  C14  C15  -55.68  30.0  1
 8N7  Var_03    O23   C24  C25  C20   56.48  30.0  1
 8N7  Var_04    O23   C22  C21  C20  -56.06  30.0  1
 8N7  Var_05    C25   C24  O23  C22  -60.08  30.0  1
 8N7  Var_06    C14   C15  C16  C11  -55.29  30.0  1
 8N7  Var_07    C14   C13  C12  C11   55.64  30.0  1
 8N7  Var_08    C26   C18  O19  C20  -28.01  30.0  3
 8N7  Var_09    C11   C10  C06  N05  -94.60  30.0  2
 8N7  Var_10    N05   C04  C02  N01    2.01  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
 8N7  chir_01  C20  C25  O19  C21  negativ
 8N7  chir_02  C11  C16  C12  C10  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
 8N7  plan-1  C27   0.020
 8N7  plan-1  C30   0.020
 8N7  plan-1  N31   0.020
 8N7  plan-1  N32   0.020
 8N7  plan-1  N33   0.020
 8N7  plan-1  N34   0.020
 8N7  plan-1  H1    0.020
 8N7  plan-2  C10   0.020
 8N7  plan-2  C04   0.020
 8N7  plan-2  N05   0.020
 8N7  plan-2  C06   0.020
 8N7  plan-2  C07   0.020
 8N7  plan-2  C08   0.020
 8N7  plan-2  C09   0.020
 8N7  plan-2  H071  0.020
 8N7  plan-2  H081  0.020
 8N7  plan-2  H091  0.020
 8N7  plan-2  C02   0.020
 8N7  plan-3  C17   0.020
 8N7  plan-3  N01   0.020
 8N7  plan-3  O03   0.020
 8N7  plan-3  C04   0.020
 8N7  plan-3  H011  0.020
 8N7  plan-3  C02   0.020
 8N7  plan-4  C17   0.020
 8N7  plan-4  C26   0.020
 8N7  plan-4  C28   0.020
 8N7  plan-4  N01   0.020
 8N7  plan-4  C18   0.020
 8N7  plan-4  O19   0.020
 8N7  plan-4  C27   0.020
 8N7  plan-4  C29   0.020
 8N7  plan-4  C30   0.020
 8N7  plan-4  H261  0.020
 8N7  plan-4  H281  0.020
 8N7  plan-4  H291  0.020

