# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:33:19 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCNCC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
#
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
 NU5  NU5  3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol  ligand  66  34  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NU5
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
 NU5  O2    O  OS    0  -0.675   3.4804  -1.0907  -2.0770
 NU5  S1    S  S     0   1.202   3.2785  -2.1933  -1.1354
 NU5  O3    O  OS    0  -0.674   3.6003  -3.5515  -1.5761
 NU5  C22   C  CH2   0  -0.615   4.2386  -1.8433   0.3344
 NU5  C23   C  CH2   0  -0.256   5.7251  -1.7716   0.0047
 NU5  N6    N  NH1   0  -0.598   6.4686  -1.4931   1.2156
 NU5  C24   C  CH2   0  -0.262   7.8802  -1.2720   0.9552
 NU5  C25   C  CH2   0  -0.479   8.6401  -1.0000   2.2436
 NU5  C26   C  CH2   0  -0.138  10.1119  -0.7501   1.9786
 NU5  O4    O  OH1   0  -0.674  10.7653  -0.5050   3.2058
 NU5  C19   C  CR6   0  -0.201   1.6043  -2.1613  -0.5912
 NU5  C18   C  CR16  0  -0.221   0.8992  -0.9661  -0.5981
 NU5  C17   C  CR16  0  -0.308  -0.4180  -0.9253  -0.1794
 NU5  C16   C  CR6   0   0.389  -1.0547  -2.0970   0.2516
 NU5  C21   C  CR16  0  -0.348  -0.3224  -3.2960   0.2570
 NU5  C20   C  CR16  0  -0.221   0.9899  -3.3323  -0.1595
 NU5  N2    N  NH1   0  -0.771  -2.3615  -2.1800   0.6782
 NU5  C2    C  CR6   0   0.606  -3.3635  -1.2477   0.7637
 NU5  N1    N  N     0  -0.534  -3.1078   0.0108   0.3978
 NU5  C6    C  CR6   0   0.550  -4.0686   0.9106   0.4715
 NU5  C5    C  CR56  0  -0.052  -5.3345   0.5403   0.9330
 NU5  N7    N  N     0  -0.437  -6.5172   1.2095   1.1259
 NU5  C8    C  CR15  0   0.101  -7.3271   0.2984   1.5764
 NU5  N9    N  NR15  0  -0.651  -6.7478  -0.9324   1.6925
 NU5  C4    C  CR56  0   0.489  -5.4609  -0.8032   1.2828
 NU5  N3    N  N     0  -0.496  -4.5139  -1.7286   1.2169
 NU5  O6    O  O2    0  -0.452  -3.8528   2.1577   0.1160
 NU5  C9    C  CH2   0  -0.154  -2.5543   2.5355  -0.3575
 NU5  C10   C  CH1   0  -0.281  -2.5971   3.9955  -0.7619
 NU5  C15   C  CH2   0  -0.425  -1.1867   4.4459  -1.1476
 NU5  C14   C  CH2   0  -0.431  -1.1592   5.9075  -1.5837
 NU5  C13   C  CH2   0  -0.430  -2.1392   6.1649  -2.7233
 NU5  C12   C  CH2   0  -0.434  -3.5470   5.7199  -2.3439
 NU5  C11   C  CH2   0  -0.416  -3.5733   4.2573  -1.9099
 NU5  H221  H  HCH2  0   0.299   4.0200  -2.6371   1.0518
 NU5  H222  H  HCH2  0   0.301   3.8814  -0.8959   0.7410
 NU5  H231  H  HCH2  0   0.245   5.8966  -0.9548  -0.6992
 NU5  H232  H  HCH2  0   0.220   6.0452  -2.6973  -0.4935
 NU5  HN6   H  HNH1  0   0.345   6.3741  -2.2820   1.8455
 NU5  H241  H  HCH2  0   0.222   7.9702  -0.4082   0.2894
 NU5  H242  H  HCH2  0   0.194   8.3455  -2.1185   0.4252
 NU5  H251  H  HCH2  0   0.225   8.5336  -1.8549   2.9192
 NU5  H252  H  HCH2  0   0.227   8.2010  -0.1333   2.7455
 NU5  H261  H  HCH2  0   0.189  10.2164   0.1015   1.2924
 NU5  H262  H  HCH2  0   0.190  10.5416  -1.6208   1.4663
 NU5  HO4   H  HOH1  0   0.452  11.7016  -0.3823   3.0261
 NU5  H18   H  HCR6  0   0.280   1.3651  -0.0493  -0.9342
 NU5  H17   H  HCR6  0   0.314  -0.9499   0.0105  -0.1928
 NU5  H21   H  HCR6  0   0.282  -0.7960  -4.2132   0.5848
 NU5  H20   H  HCR6  0   0.283   1.5223  -4.2740  -0.1542
 NU5  HN2   H  HNH1  0   0.415  -2.6655  -3.1003   0.9597
 NU5  H8    H  HCR5  0   0.291  -8.3608   0.4563   1.8430
 NU5  HN9   H  HNR5  0   0.427  -7.1988  -1.7753   2.0141
 NU5  H91   H  HCH2  0   0.242  -1.8169   2.3734   0.4340
 NU5  H92   H  HCH2  0   0.228  -2.2738   1.9104  -1.2108
 NU5  H10   H  HCH1  0   0.228  -2.9131   4.5850   0.1088
 NU5  H151  H  HCH2  0   0.232  -0.5026   4.2924  -0.3084
 NU5  H152  H  HCH2  0   0.213  -0.8206   3.8179  -1.9686
 NU5  H141  H  HCH2  0   0.211  -1.4169   6.5457  -0.7316
 NU5  H142  H  HCH2  0   0.229  -0.1458   6.1846  -1.8834
 NU5  H131  H  HCH2  0   0.227  -2.1349   7.2232  -2.9955
 NU5  H132  H  HCH2  0   0.209  -1.8123   5.6134  -3.6117
 NU5  H121  H  HCH2  0   0.210  -3.9160   6.3454  -1.5236
 NU5  H122  H  HCH2  0   0.228  -4.2328   5.8709  -3.1808
 NU5  H111  H  HCH2  0   0.207  -3.3004   3.6205  -2.7604
 NU5  H112  H  HCH2  0   0.234  -4.5886   3.9753  -1.6221

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
 NU5  O2   S1    double    1.464  0.020  1.464
 NU5  S1   O3    double    1.464  0.020  1.464
 NU5  S1   C22   single    1.790  0.020  1.790
 NU5  S1   C19   single    1.761  0.020  1.761
 NU5  C22  C23   single    1.524  0.020  1.524
 NU5  C22  H221  single    0.970  0.020  1.090
 NU5  C22  H222  single    0.970  0.020  1.090
 NU5  C23  N6    single    1.448  0.020  1.448
 NU5  C23  H231  single    0.970  0.020  1.090
 NU5  C23  H232  single    0.970  0.020  1.090
 NU5  N6   C24   single    1.452  0.020  1.452
 NU5  N6   HN6   single    0.890  0.020  1.040
 NU5  C24  C25   single    1.520  0.020  1.520
 NU5  C24  H241  single    0.970  0.020  1.090
 NU5  C24  H242  single    0.970  0.020  1.090
 NU5  C25  C26   single    1.516  0.020  1.516
 NU5  C25  H251  single    0.970  0.020  1.090
 NU5  C25  H252  single    0.970  0.020  1.090
 NU5  C26  O4    single    1.412  0.020  1.412
 NU5  C26  H261  single    0.970  0.020  1.090
 NU5  C26  H262  single    0.970  0.020  1.090
 NU5  O4   HO4   single    0.850  0.020  0.980
 NU5  C19  C18   aromatic  1.388  0.020  1.388
 NU5  C19  C20   aromatic  1.391  0.020  1.391
 NU5  C18  C17   aromatic  1.383  0.020  1.383
 NU5  C18  H18   single    0.930  0.020  1.080
 NU5  C17  C16   aromatic  1.401  0.020  1.401
 NU5  C17  H17   single    0.930  0.020  1.080
 NU5  C16  C21   aromatic  1.405  0.020  1.405
 NU5  C16  N2    single    1.377  0.020  1.377
 NU5  C21  C20   aromatic  1.377  0.020  1.377
 NU5  C21  H21   single    0.930  0.020  1.080
 NU5  C20  H20   single    0.930  0.020  1.080
 NU5  N2   C2    single    1.371  0.020  1.371
 NU5  N2   HN2   single    0.860  0.020  1.020
 NU5  C2   N1    aromatic  1.335  0.020  1.335
 NU5  C2   N3    aromatic  1.327  0.020  1.327
 NU5  N1   C6    aromatic  1.318  0.020  1.318
 NU5  C6   C5    aromatic  1.397  0.020  1.397
 NU5  C6   O6    single    1.315  0.020  1.315
 NU5  C5   N7    aromatic  1.373  0.020  1.373
 NU5  C5   C4    aromatic  1.394  0.020  1.394
 NU5  N7   C8    aromatic  1.300  0.020  1.300
 NU5  C8   N9    aromatic  1.365  0.020  1.365
 NU5  C8   H8    single    0.930  0.020  1.080
 NU5  N9   C4    aromatic  1.357  0.020  1.357
 NU5  N9   HN9   single    0.860  0.020  1.020
 NU5  C4   N3    aromatic  1.326  0.020  1.326
 NU5  O6   C9    single    1.433  0.020  1.433
 NU5  C9   C10   single    1.516  0.020  1.516
 NU5  C9   H91   single    0.970  0.020  1.090
 NU5  C9   H92   single    0.970  0.020  1.090
 NU5  C10  C15   single    1.530  0.020  1.530
 NU5  C10  C11   single    1.530  0.020  1.530
 NU5  C10  H10   single    0.970  0.020  1.090
 NU5  C15  C14   single    1.525  0.020  1.525
 NU5  C15  H151  single    0.970  0.020  1.090
 NU5  C15  H152  single    0.970  0.020  1.090
 NU5  C14  C13   single    1.525  0.020  1.525
 NU5  C14  H141  single    0.970  0.020  1.090
 NU5  C14  H142  single    0.970  0.020  1.090
 NU5  C13  C12   single    1.524  0.020  1.524
 NU5  C13  H131  single    0.970  0.020  1.090
 NU5  C13  H132  single    0.970  0.020  1.090
 NU5  C12  C11   single    1.526  0.020  1.526
 NU5  C12  H121  single    0.970  0.020  1.090
 NU5  C12  H122  single    0.970  0.020  1.090
 NU5  C11  H111  single    0.970  0.020  1.090
 NU5  C11  H112  single    0.970  0.020  1.090

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
 NU5  C19   S1   C22   104.63  3.000
 NU5  C19   S1   O3    108.60  3.000
 NU5  C22   S1   O3    108.10  3.000
 NU5  C19   S1   O2    108.44  3.000
 NU5  C22   S1   O2    107.87  3.000
 NU5  O3    S1   O2    118.36  3.000
 NU5  H222  C22  H221  108.72  3.000
 NU5  H222  C22  C23   111.04  3.000
 NU5  H221  C22  C23   111.81  3.000
 NU5  H222  C22  S1    107.46  3.000
 NU5  H221  C22  S1    106.85  3.000
 NU5  C23   C22  S1    110.77  3.000
 NU5  H232  C23  H231  106.99  3.000
 NU5  H232  C23  N6    113.05  3.000
 NU5  H231  C23  N6    108.34  3.000
 NU5  H232  C23  C22   110.03  3.000
 NU5  H231  C23  C22   109.14  3.000
 NU5  N6    C23  C22   109.20  3.000
 NU5  HN6   N6   C24   108.69  3.000
 NU5  HN6   N6   C23   108.79  3.000
 NU5  C24   N6   C23   112.24  3.000
 NU5  H242  C24  H241  106.20  3.000
 NU5  H242  C24  C25   109.52  3.000
 NU5  H241  C24  C25   109.47  3.000
 NU5  H242  C24  N6    112.31  3.000
 NU5  H241  C24  N6    108.01  3.000
 NU5  C25   C24  N6    111.17  3.000
 NU5  H252  C25  H251  107.25  3.000
 NU5  H252  C25  C26   109.84  3.000
 NU5  H251  C25  C26   109.33  3.000
 NU5  H252  C25  C24   109.27  3.000
 NU5  H251  C25  C24   109.55  3.000
 NU5  C26   C25  C24   111.50  3.000
 NU5  H262  C26  H261  106.63  3.000
 NU5  H262  C26  O4    111.23  3.000
 NU5  H261  C26  O4    111.37  3.000
 NU5  H262  C26  C25   109.32  3.000
 NU5  H261  C26  C25   109.23  3.000
 NU5  O4    C26  C25   109.02  3.000
 NU5  HO4   O4   C26   108.09  3.000
 NU5  C20   C19  C18   120.14  3.000
 NU5  C20   C19  S1    120.04  3.000
 NU5  C18   C19  S1    119.82  3.000
 NU5  H18   C18  C17   118.64  3.000
 NU5  H18   C18  C19   120.84  3.000
 NU5  C17   C18  C19   120.52  3.000
 NU5  H17   C17  C16   120.40  3.000
 NU5  H17   C17  C18   119.51  3.000
 NU5  C16   C17  C18   120.09  3.000
 NU5  N2    C16  C21   116.23  3.000
 NU5  N2    C16  C17   125.23  3.000
 NU5  C21   C16  C17   118.54  3.000
 NU5  H21   C21  C20   119.07  3.000
 NU5  H21   C21  C16   119.74  3.000
 NU5  C20   C21  C16   121.20  3.000
 NU5  H20   C20  C21   119.37  3.000
 NU5  H20   C20  C19   121.13  3.000
 NU5  C21   C20  C19   119.51  3.000
 NU5  HN2   N2   C2    112.48  3.000
 NU5  HN2   N2   C16   115.29  3.000
 NU5  C2    N2   C16   132.20  3.000
 NU5  N3    C2   N1    126.96  3.000
 NU5  N3    C2   N2    114.11  3.000
 NU5  N1    C2   N2    118.93  3.000
 NU5  C6    N1   C2    119.23  3.000
 NU5  O6    C6   C5    119.31  3.000
 NU5  O6    C6   N1    120.84  3.000
 NU5  C5    C6   N1    119.85  3.000
 NU5  C4    C5   N7    110.88  3.000
 NU5  C4    C5   C6    114.86  3.000
 NU5  N7    C5   C6    134.25  3.000
 NU5  C8    N7   C5    104.12  3.000
 NU5  H8    C8   N9    121.16  3.000
 NU5  H8    C8   N7    125.45  3.000
 NU5  N9    C8   N7    113.39  3.000
 NU5  HN9   N9   C4    126.87  3.000
 NU5  HN9   N9   C8    126.21  3.000
 NU5  C4    N9   C8    106.92  3.000
 NU5  N3    C4   N9    128.76  3.000
 NU5  N3    C4   C5    126.55  3.000
 NU5  N9    C4   C5    104.69  3.000
 NU5  C4    N3   C2    112.54  3.000
 NU5  C9    O6   C6    119.23  3.000
 NU5  H92   C9   H91   107.87  3.000
 NU5  H92   C9   C10   110.46  3.000
 NU5  H91   C9   C10   110.78  3.000
 NU5  H92   C9   O6    109.84  3.000
 NU5  H91   C9   O6    109.43  3.000
 NU5  C10   C9   O6    108.46  3.000
 NU5  H10   C10  C11   108.63  3.000
 NU5  H10   C10  C15   107.89  3.000
 NU5  C11   C10  C15   110.41  3.000
 NU5  H10   C10  C9    108.29  3.000
 NU5  C11   C10  C9    112.53  3.000
 NU5  C15   C10  C9    108.96  3.000
 NU5  H152  C15  H151  106.57  3.000
 NU5  H152  C15  C14   109.19  3.000
 NU5  H151  C15  C14   110.04  3.000
 NU5  H152  C15  C10   109.14  3.000
 NU5  H151  C15  C10   109.99  3.000
 NU5  C14   C15  C10   111.76  3.000
 NU5  H142  C14  H141  106.49  3.000
 NU5  H142  C14  C13   110.38  3.000
 NU5  H141  C14  C13   109.38  3.000
 NU5  H142  C14  C15   109.76  3.000
 NU5  H141  C14  C15   109.36  3.000
 NU5  C13   C14  C15   111.34  3.000
 NU5  H132  C13  H131  106.52  3.000
 NU5  H132  C13  C12   109.29  3.000
 NU5  H131  C13  C12   110.39  3.000
 NU5  H132  C13  C14   109.22  3.000
 NU5  H131  C13  C14   110.31  3.000
 NU5  C12   C13  C14   110.99  3.000
 NU5  H122  C12  H121  106.45  3.000
 NU5  H122  C12  C11   109.85  3.000
 NU5  H121  C12  C11   109.17  3.000
 NU5  H122  C12  C13   110.41  3.000
 NU5  H121  C12  C13   109.31  3.000
 NU5  C11   C12  C13   111.51  3.000
 NU5  H112  C11  H111  106.60  3.000
 NU5  H112  C11  C12   109.78  3.000
 NU5  H111  C11  C12   109.36  3.000
 NU5  H112  C11  C10   110.57  3.000
 NU5  H111  C11  C10   108.89  3.000
 NU5  C12   C11  C10   111.50  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
 NU5  CONST_01  C16  C17  C18  C19     0.00   0.0  0
 NU5  CONST_02  C16  C21  C20  C19     0.00   0.0  0
 NU5  CONST_03  C21  C20  C19  C18     0.00   0.0  0
 NU5  CONST_04  C21  C16  C17  C18     0.00   0.0  0
 NU5  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 NU5  CONST_06  C20  C21  C16  C17     0.00   0.0  0
 NU5  CONST_07  C5   C6   N1   C2      0.00   0.0  0
 NU5  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 NU5  CONST_09  N9   C4   N3   C2    180.00   0.0  0
 NU5  CONST_10  C4   N3   C2   N1      0.00   0.0  0
 NU5  CONST_11  N7   C5   C6   N1    180.00   0.0  0
 NU5  CONST_12  C4   C5   C6   N1      0.00   0.0  0
 NU5  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 NU5  CONST_14  C8   N7   C5   C6    180.00   0.0  0
 NU5  CONST_15  N9   C4   C5   C6    180.00   0.0  0
 NU5  CONST_16  N3   C4   C5   C6      0.00   0.0  0
 NU5  CONST_17  N9   C8   N7   C5      0.00   0.0  0
 NU5  CONST_18  C8   N9   C4   C5      0.00   0.0  0
 NU5  CONST_19  N9   C4   C5   N7      0.00   0.0  0
 NU5  CONST_20  N3   C4   C5   N7    180.00   0.0  0
 NU5  CONST_21  C4   N9   C8   N7      0.00   0.0  0
 NU5  CONST_22  C4   C5   N7   C8      0.00   0.0  0
 NU5  CONST_23  N3   C4   N9   C8    180.00   0.0  0
 NU5  CONST_24  C17  C18  C19  S1    180.00   0.0  0
 NU5  CONST_25  C21  C20  C19  S1    180.00   0.0  0
 NU5  CONST_26  N2   C16  C17  C18   180.00   0.0  0
 NU5  CONST_27  N2   C16  C21  C20   180.00   0.0  0
 NU5  CONST_28  C6   N1   C2   N2    180.00   0.0  0
 NU5  CONST_29  C4   N3   C2   N2    180.00   0.0  0
 NU5  CONST_30  O6   C6   N1   C2    180.00   0.0  0
 NU5  CONST_31  O6   C6   C5   N7      0.00   0.0  0
 NU5  CONST_32  O6   C6   C5   C4    180.00   0.0  0
 NU5  CONST_33  H17  C17  C18  C19   180.00   0.0  0
 NU5  CONST_34  H21  C21  C20  C19   180.00   0.0  0
 NU5  CONST_35  H20  C20  C19  C18   180.00   0.0  0
 NU5  CONST_36  H18  C18  C17  C16   180.00   0.0  0
 NU5  CONST_37  H8   C8   N7   C5    180.00   0.0  0
 NU5  CONST_38  HN9  N9   C4   C5    180.00   0.0  0
 NU5  Var_01    C13  C14  C15  C10   -55.56  30.0  1
 NU5  Var_02    C13  C12  C11  C10    55.76  30.0  1
 NU5  Var_03    C12  C13  C14  C15    55.08  30.0  1
 NU5  Var_04    C11  C12  C13  C14   -55.29  30.0  1
 NU5  Var_05    C2   N2   C16  C17     2.39  30.0  2
 NU5  Var_06    N1   C2   N2   C16    -0.86  30.0  2
 NU5  Var_07    C18  C19  S1   O2    -26.11  30.0  2
 NU5  Var_08    C10  C9   O6   C6    177.17  30.0  3
 NU5  Var_09    C19  S1   C22  C23  -177.31  30.0  2
 NU5  Var_10    N6   C23  C22  S1   -179.76  30.0  3
 NU5  Var_11    C24  N6   C23  C22  -173.98  30.0  3
 NU5  Var_12    C25  C24  N6   C23  -179.26  30.0  3
 NU5  Var_13    C26  C25  C24  N6   -179.26  30.0  3
 NU5  Var_14    O4   C26  C25  C24  -179.97  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
 NU5  chir_01  C10  C9  C15  C11  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
 NU5  plan-1  S1   0.020
 NU5  plan-1  C19  0.020
 NU5  plan-1  C18  0.020
 NU5  plan-1  C17  0.020
 NU5  plan-1  C16  0.020
 NU5  plan-1  C21  0.020
 NU5  plan-1  C20  0.020
 NU5  plan-1  N2   0.020
 NU5  plan-1  H18  0.020
 NU5  plan-1  H17  0.020
 NU5  plan-1  H21  0.020
 NU5  plan-1  H20  0.020
 NU5  plan-2  N2   0.020
 NU5  plan-2  C2   0.020
 NU5  plan-2  N1   0.020
 NU5  plan-2  C6   0.020
 NU5  plan-2  C5   0.020
 NU5  plan-2  N7   0.020
 NU5  plan-2  C8   0.020
 NU5  plan-2  N9   0.020
 NU5  plan-2  C4   0.020
 NU5  plan-2  N3   0.020
 NU5  plan-2  O6   0.020
 NU5  plan-2  H8   0.020
 NU5  plan-2  HN9  0.020

