# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:16:29 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
#
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
 6NP  6NP  6-[(3S)-3-benzylpiperazin-1-yl]-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine  ligand  62  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6NP
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
 6NP  C1    C  CR6   0   0.529   0.7749  -0.4427  -0.2468
 6NP  N1    N  N     0  -0.342   0.3557   0.8188  -0.3429
 6NP  N2    N  N     0  -0.262  -0.9201   1.1071  -0.3279
 6NP  C2    C  CR6   0   0.162  -1.8506   0.1797  -0.2146
 6NP  C3    C  CR6   0   0.114  -1.4939  -1.1775  -0.0491
 6NP  C5    C  CR6   0   0.080  -2.4801  -2.2467   0.1996
 6NP  C6    C  CR16  0  -0.357  -2.4410  -3.4318  -0.5267
 6NP  C7    C  CR16  0  -0.056  -3.3689  -4.4225  -0.2431
 6NP  N3    N  N     0  -0.404  -4.2987  -4.3082   0.6967
 6NP  C8    C  CR16  0  -0.054  -4.3280  -3.1779   1.3946
 6NP  C9    C  CR16  0  -0.348  -3.4536  -2.1243   1.1865
 6NP  C4    C  CR16  0  -0.353  -0.1596  -1.4856  -0.0786
 6NP  C10   C  CH2   0  -0.511   5.3147   1.3638  -0.6009
 6NP  C11   C  CR16  0  -0.312   7.7248   0.7537  -1.0293
 6NP  C12   C  CR16  0  -0.241   9.0363   0.5817  -0.6027
 6NP  C13   C  CR16  0  -0.271   9.3834   0.8611   0.7118
 6NP  C14   C  CR16  0  -0.240   8.4112   1.3147   1.5957
 6NP  C15   C  CR16  0  -0.302   7.1036   1.4858   1.1649
 6NP  C16   C  CR6   0   0.112   6.7418   1.2085  -0.1535
 6NP  C17   C  CR6   0   0.028  -3.2465   0.6565  -0.2898
 6NP  C18   C  CR16  0  -0.358  -3.6364   1.7672   0.4156
 6NP  C19   C  CR66  0   0.139  -4.9572   2.2613   0.3319
 6NP  C20   C  CR66  0   0.104  -5.8909   1.6027  -0.5086
 6NP  C21   C  CR16  0  -0.296  -5.4644   0.4684  -1.2382
 6NP  C22   C  CR16  0  -0.276  -4.1844   0.0062  -1.1301
 6NP  C23   C  CR16  0  -0.315  -5.3757   3.3971   1.0651
 6NP  C24   C  CR16  0  -0.257  -6.6602   3.8573   0.9638
 6NP  C25   C  CR16  0  -0.257  -7.5877   3.2030   0.1252
 6NP  C26   C  CR16  0  -0.310  -7.2113   2.1012  -0.5943
 6NP  C27   C  CH1   0  -0.089   4.4249   0.2075  -0.1418
 6NP  C28   C  CH2   0  -0.259   2.9955   0.4616  -0.5968
 6NP  N4    N  NT    0  -0.520   2.1222  -0.6590  -0.2765
 6NP  C29   C  CH2   0  -0.300   2.6386  -1.9571  -0.6877
 6NP  C30   C  CH2   0  -0.299   4.0664  -2.1395  -0.2147
 6NP  N5    N  NH1   0  -0.601   4.8879  -1.0488  -0.6947
 6NP  H6    H  HCR6  0   0.276  -1.7141  -3.5800  -1.3145
 6NP  H7    H  HCR6  0   0.269  -3.3568  -5.3488  -0.8064
 6NP  H8    H  HCR6  0   0.269  -5.0875  -3.1020   2.1642
 6NP  H9    H  HCR6  0   0.275  -3.5288  -1.2328   1.7942
 6NP  H4    H  HCR6  0   0.289   0.1524  -2.5083   0.0756
 6NP  H101  H  HCH2  0   0.245   5.2690   1.4334  -1.6909
 6NP  H102  H  HCH2  0   0.252   4.9024   2.2947  -0.2028
 6NP  H12   H  HCR6  0   0.254   9.7871   0.2308  -1.2996
 6NP  H13   H  HCR6  0   0.254  10.4049   0.7303   1.0451
 6NP  H14   H  HCR6  0   0.254   8.6732   1.5397   2.6217
 6NP  H15   H  HCR6  0   0.247   6.3520   1.8435   1.8599
 6NP  H18   H  HCR6  0   0.252  -2.9300   2.2741   1.0624
 6NP  H21   H  HCR6  0   0.257  -6.1664  -0.0304  -1.8952
 6NP  H22   H  HCR6  0   0.258  -3.8792  -0.8546  -1.7108
 6NP  H23   H  HCR6  0   0.256  -4.6641   3.8969   1.7111
 6NP  H24   H  HCR6  0   0.260  -6.9708   4.7276   1.5269
 6NP  H25   H  HCR6  0   0.260  -8.6005   3.5772   0.0536
 6NP  H26   H  HCR6  0   0.257  -7.9213   1.5987  -1.2401
 6NP  H27   H  HCH1  0   0.210   4.4265   0.1869   0.9626
 6NP  H281  H  HCH2  0   0.221   2.9835   0.6542  -1.6786
 6NP  H282  H  HCH2  0   0.261   2.6238   1.3565  -0.1046
 6NP  H291  H  HCH2  0   0.233   2.5921  -2.0564  -1.7798
 6NP  H292  H  HCH2  0   0.261   2.0435  -2.7594  -0.2587
 6NP  H301  H  HCH2  0   0.203   4.0675  -2.2210   0.8836
 6NP  H302  H  HCH2  0   0.247   4.4431  -3.0832  -0.6115
 6NP  HN5   H  HNH1  0   0.359   5.8511  -1.2075  -0.4250
 6NP  H11   H  HCR6  0   0.250   7.4620   0.5340  -2.0575

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
 6NP  C1   N1    aromatic  1.333  0.020  1.333
 6NP  C1   C4    aromatic  1.410  0.020  1.410
 6NP  C1   N4    single    1.365  0.020  1.365
 6NP  N1   N2    aromatic  1.308  0.020  1.308
 6NP  N2   C2    aromatic  1.319  0.020  1.319
 6NP  C2   C3    aromatic  1.413  0.020  1.413
 6NP  C2   C17   single    1.477  0.020  1.477
 6NP  C3   C5    single    1.476  0.020  1.476
 6NP  C3   C4    aromatic  1.370  0.020  1.370
 6NP  C5   C6    aromatic  1.391  0.020  1.391
 6NP  C5   C9    aromatic  1.392  0.020  1.392
 6NP  C6   C7    aromatic  1.387  0.020  1.387
 6NP  C6   H6    single    0.930  0.020  1.080
 6NP  C7   N3    aromatic  1.327  0.020  1.327
 6NP  C7   H7    single    0.930  0.020  1.080
 6NP  N3   C8    aromatic  1.329  0.020  1.329
 6NP  C8   C9    aromatic  1.385  0.020  1.385
 6NP  C8   H8    single    0.930  0.020  1.080
 6NP  C9   H9    single    0.930  0.020  1.080
 6NP  C4   H4    single    0.930  0.020  1.080
 6NP  C10  C16   single    1.504  0.020  1.504
 6NP  C10  C27   single    1.530  0.020  1.530
 6NP  C10  H101  single    0.970  0.020  1.090
 6NP  C10  H102  single    0.970  0.020  1.090
 6NP  C11  C12   aromatic  1.390  0.020  1.390
 6NP  C11  C16   aromatic  1.393  0.020  1.393
 6NP  C11  H11   single    0.930  0.020  1.080
 6NP  C12  C13   aromatic  1.388  0.020  1.388
 6NP  C12  H12   single    0.930  0.020  1.080
 6NP  C13  C14   aromatic  1.390  0.020  1.390
 6NP  C13  H13   single    0.930  0.020  1.080
 6NP  C14  C15   aromatic  1.387  0.020  1.387
 6NP  C14  H14   single    0.930  0.020  1.080
 6NP  C15  C16   aromatic  1.395  0.020  1.395
 6NP  C15  H15   single    0.930  0.020  1.080
 6NP  C17  C18   aromatic  1.372  0.020  1.372
 6NP  C17  C22   aromatic  1.417  0.020  1.417
 6NP  C18  C19   aromatic  1.413  0.020  1.413
 6NP  C18  H18   single    0.930  0.020  1.080
 6NP  C19  C20   aromatic  1.418  0.020  1.418
 6NP  C19  C23   aromatic  1.415  0.020  1.415
 6NP  C20  C21   aromatic  1.414  0.020  1.414
 6NP  C20  C26   aromatic  1.414  0.020  1.414
 6NP  C21  C22   aromatic  1.365  0.020  1.365
 6NP  C21  H21   single    0.930  0.020  1.080
 6NP  C22  H22   single    0.930  0.020  1.080
 6NP  C23  C24   aromatic  1.368  0.020  1.368
 6NP  C23  H23   single    0.930  0.020  1.080
 6NP  C24  C25   aromatic  1.411  0.020  1.411
 6NP  C24  H24   single    0.930  0.020  1.080
 6NP  C25  C26   aromatic  1.369  0.020  1.369
 6NP  C25  H25   single    0.930  0.020  1.080
 6NP  C26  H26   single    0.930  0.020  1.080
 6NP  C27  C28   single    1.521  0.020  1.521
 6NP  C27  N5    single    1.449  0.020  1.449
 6NP  C27  H27   single    0.970  0.020  1.090
 6NP  C28  N4    single    1.456  0.020  1.456
 6NP  C28  H281  single    0.970  0.020  1.090
 6NP  C28  H282  single    0.970  0.020  1.090
 6NP  N4   C29   single    1.456  0.020  1.456
 6NP  C29  C30   single    1.515  0.020  1.515
 6NP  C29  H291  single    0.970  0.020  1.090
 6NP  C29  H292  single    0.970  0.020  1.090
 6NP  C30  N5    single    1.447  0.020  1.447
 6NP  C30  H301  single    0.970  0.020  1.090
 6NP  C30  H302  single    0.970  0.020  1.090
 6NP  N5   HN5   single    0.890  0.020  1.040

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
 6NP  N4    C1   C4    122.65  3.000
 6NP  N4    C1   N1    117.32  3.000
 6NP  C4    C1   N1    120.01  3.000
 6NP  N2    N1   C1    120.97  3.000
 6NP  C2    N2   N1    122.29  3.000
 6NP  C17   C2   C3    123.68  3.000
 6NP  C17   C2   N2    115.82  3.000
 6NP  C3    C2   N2    120.49  3.000
 6NP  C4    C3   C5    119.45  3.000
 6NP  C4    C3   C2    117.35  3.000
 6NP  C5    C3   C2    123.16  3.000
 6NP  C9    C5   C6    117.71  3.000
 6NP  C9    C5   C3    121.55  3.000
 6NP  C6    C5   C3    120.71  3.000
 6NP  H6    C6   C7    120.04  3.000
 6NP  H6    C6   C5    121.06  3.000
 6NP  C7    C6   C5    118.90  3.000
 6NP  H7    C7   N3    116.70  3.000
 6NP  H7    C7   C6    119.78  3.000
 6NP  N3    C7   C6    123.52  3.000
 6NP  C8    N3   C7    117.44  3.000
 6NP  H8    C8   C9    119.73  3.000
 6NP  H8    C8   N3    116.61  3.000
 6NP  C9    C8   N3    123.66  3.000
 6NP  H9    C9   C8    119.92  3.000
 6NP  H9    C9   C5    121.30  3.000
 6NP  C8    C9   C5    118.78  3.000
 6NP  H4    C4   C3    119.42  3.000
 6NP  H4    C4   C1    121.71  3.000
 6NP  C3    C4   C1    118.79  3.000
 6NP  H102  C10  H101  107.04  3.000
 6NP  H102  C10  C27   108.36  3.000
 6NP  H101  C10  C27   108.85  3.000
 6NP  H102  C10  C16   109.73  3.000
 6NP  H101  C10  C16   110.06  3.000
 6NP  C27   C10  C16   112.63  3.000
 6NP  H11   C11  C16   119.44  3.000
 6NP  H11   C11  C12   119.66  3.000
 6NP  C16   C11  C12   120.89  3.000
 6NP  H12   C12  C13   120.09  3.000
 6NP  H12   C12  C11   119.80  3.000
 6NP  C13   C12  C11   120.11  3.000
 6NP  H13   C13  C14   120.24  3.000
 6NP  H13   C13  C12   120.22  3.000
 6NP  C14   C13  C12   119.54  3.000
 6NP  H14   C14  C15   119.78  3.000
 6NP  H14   C14  C13   120.08  3.000
 6NP  C15   C14  C13   120.13  3.000
 6NP  H15   C15  C16   119.44  3.000
 6NP  H15   C15  C14   119.67  3.000
 6NP  C16   C15  C14   120.89  3.000
 6NP  C15   C16  C11   118.43  3.000
 6NP  C15   C16  C10   120.46  3.000
 6NP  C11   C16  C10   121.09  3.000
 6NP  C22   C17  C18   119.22  3.000
 6NP  C22   C17  C2    120.50  3.000
 6NP  C18   C17  C2    120.23  3.000
 6NP  H18   C18  C19   118.77  3.000
 6NP  H18   C18  C17   120.02  3.000
 6NP  C19   C18  C17   121.21  3.000
 6NP  C23   C19  C20   119.02  3.000
 6NP  C23   C19  C18   121.77  3.000
 6NP  C20   C19  C18   119.22  3.000
 6NP  C26   C20  C21   122.21  3.000
 6NP  C26   C20  C19   119.14  3.000
 6NP  C21   C20  C19   118.66  3.000
 6NP  H21   C21  C22   119.98  3.000
 6NP  H21   C21  C20   119.13  3.000
 6NP  C22   C21  C20   120.89  3.000
 6NP  H22   C22  C21   119.42  3.000
 6NP  H22   C22  C17   119.77  3.000
 6NP  C21   C22  C17   120.80  3.000
 6NP  H23   C23  C24   120.38  3.000
 6NP  H23   C23  C19   119.01  3.000
 6NP  C24   C23  C19   120.61  3.000
 6NP  H24   C24  C25   119.57  3.000
 6NP  H24   C24  C23   120.09  3.000
 6NP  C25   C24  C23   120.33  3.000
 6NP  H25   C25  C26   120.07  3.000
 6NP  H25   C25  C24   119.61  3.000
 6NP  C26   C25  C24   120.32  3.000
 6NP  H26   C26  C25   120.43  3.000
 6NP  H26   C26  C20   118.98  3.000
 6NP  C25   C26  C20   120.58  3.000
 6NP  H27   C27  N5    111.40  3.000
 6NP  H27   C27  C28   107.67  3.000
 6NP  N5    C27  C28   109.33  3.000
 6NP  H27   C27  C10   108.26  3.000
 6NP  N5    C27  C10   110.80  3.000
 6NP  C28   C27  C10   109.30  3.000
 6NP  H282  C28  H281  107.33  3.000
 6NP  H282  C28  N4    109.19  3.000
 6NP  H281  C28  N4    110.17  3.000
 6NP  H282  C28  C27   108.87  3.000
 6NP  H281  C28  C27   109.51  3.000
 6NP  N4    C28  C27   111.66  3.000
 6NP  C29   N4   C28   114.27  3.000
 6NP  C29   N4   C1    119.83  3.000
 6NP  C28   N4   C1    118.35  3.000
 6NP  H292  C29  H291  107.62  3.000
 6NP  H292  C29  C30   107.69  3.000
 6NP  H291  C29  C30   109.86  3.000
 6NP  H292  C29  N4    110.63  3.000
 6NP  H291  C29  N4    110.27  3.000
 6NP  C30   C29  N4    110.69  3.000
 6NP  H302  C30  H301  107.35  3.000
 6NP  H302  C30  N5    109.59  3.000
 6NP  H301  C30  N5    112.70  3.000
 6NP  H302  C30  C29   108.42  3.000
 6NP  H301  C30  C29   108.74  3.000
 6NP  N5    C30  C29   109.92  3.000
 6NP  HN5   N5   C30   109.48  3.000
 6NP  HN5   N5   C27   109.77  3.000
 6NP  C30   N5   C27   110.22  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
 6NP  CONST_01  C2   N2   N1   C1      0.00   0.0  0
 6NP  CONST_02  C2   C3   C4   C1      0.00   0.0  0
 6NP  CONST_03  C5   C3   C4   C1    180.00   0.0  0
 6NP  CONST_04  C3   C4   C1   N1      0.00   0.0  0
 6NP  CONST_05  C3   C2   N2   N1      0.00   0.0  0
 6NP  CONST_06  C17  C2   N2   N1    180.00   0.0  0
 6NP  CONST_07  C4   C1   N1   N2      0.00   0.0  0
 6NP  CONST_08  C5   C3   C2   N2    180.00   0.0  0
 6NP  CONST_09  C4   C3   C2   N2      0.00   0.0  0
 6NP  CONST_14  C19  C18  C17  C2    180.00   0.0  0
 6NP  CONST_15  C21  C22  C17  C2    180.00   0.0  0
 6NP  CONST_18  C7   C6   C5   C3    180.00   0.0  0
 6NP  CONST_19  C8   C9   C5   C3    180.00   0.0  0
 6NP  CONST_20  C17  C2   C3   C5      0.00   0.0  0
 6NP  CONST_21  N3   C7   C6   C5      0.00   0.0  0
 6NP  CONST_22  N3   C8   C9   C5      0.00   0.0  0
 6NP  CONST_24  C8   C9   C5   C6      0.00   0.0  0
 6NP  CONST_25  C8   N3   C7   C6      0.00   0.0  0
 6NP  CONST_26  C9   C5   C6   C7      0.00   0.0  0
 6NP  CONST_27  C9   C8   N3   C7      0.00   0.0  0
 6NP  CONST_29  C17  C2   C3   C4    180.00   0.0  0
 6NP  CONST_30  C14  C13  C12  C11     0.00   0.0  0
 6NP  CONST_31  C14  C15  C16  C11     0.00   0.0  0
 6NP  CONST_32  C15  C16  C11  C12     0.00   0.0  0
 6NP  CONST_33  C15  C14  C13  C12     0.00   0.0  0
 6NP  CONST_34  C16  C11  C12  C13     0.00   0.0  0
 6NP  CONST_35  C16  C15  C14  C13     0.00   0.0  0
 6NP  CONST_36  C20  C19  C18  C17     0.00   0.0  0
 6NP  CONST_37  C23  C19  C18  C17   180.00   0.0  0
 6NP  CONST_38  C20  C21  C22  C17     0.00   0.0  0
 6NP  CONST_39  C21  C22  C17  C18     0.00   0.0  0
 6NP  CONST_40  C21  C20  C19  C18     0.00   0.0  0
 6NP  CONST_41  C26  C20  C19  C18   180.00   0.0  0
 6NP  CONST_42  C24  C23  C19  C18   180.00   0.0  0
 6NP  CONST_43  C22  C17  C18  C19     0.00   0.0  0
 6NP  CONST_44  C22  C21  C20  C19     0.00   0.0  0
 6NP  CONST_45  C25  C26  C20  C19     0.00   0.0  0
 6NP  CONST_46  C25  C24  C23  C19     0.00   0.0  0
 6NP  CONST_47  C24  C23  C19  C20     0.00   0.0  0
 6NP  CONST_48  C24  C25  C26  C20     0.00   0.0  0
 6NP  CONST_49  C23  C19  C20  C21   180.00   0.0  0
 6NP  CONST_50  C25  C26  C20  C21   180.00   0.0  0
 6NP  CONST_51  C26  C20  C21  C22   180.00   0.0  0
 6NP  CONST_52  C26  C20  C19  C23     0.00   0.0  0
 6NP  CONST_53  C26  C25  C24  C23     0.00   0.0  0
 6NP  CONST_54  N4   C1   N1   N2    180.00   0.0  0
 6NP  CONST_55  N4   C1   C4   C3    180.00   0.0  0
 6NP  CONST_56  C12  C11  C16  C10   180.00   0.0  0
 6NP  CONST_57  C14  C15  C16  C10   180.00   0.0  0
 6NP  CONST_58  H4   C4   C1   N1    180.00   0.0  0
 6NP  CONST_59  H18  C18  C17  C2      0.00   0.0  0
 6NP  CONST_60  H22  C22  C17  C2      0.00   0.0  0
 6NP  CONST_61  H6   C6   C5   C3      0.00   0.0  0
 6NP  CONST_62  H9   C9   C5   C3      0.00   0.0  0
 6NP  CONST_63  H7   C7   C6   C5    180.00   0.0  0
 6NP  CONST_64  H8   C8   C9   C5    180.00   0.0  0
 6NP  CONST_65  H13  C13  C12  C11   180.00   0.0  0
 6NP  CONST_66  H15  C15  C16  C11   180.00   0.0  0
 6NP  CONST_67  H14  C14  C13  C12   180.00   0.0  0
 6NP  CONST_68  H11  C11  C12  C13   180.00   0.0  0
 6NP  CONST_69  H12  C12  C13  C14   180.00   0.0  0
 6NP  CONST_70  H21  C21  C22  C17   180.00   0.0  0
 6NP  CONST_71  H23  C23  C19  C18     0.00   0.0  0
 6NP  CONST_72  H26  C26  C20  C19   180.00   0.0  0
 6NP  CONST_73  H24  C24  C23  C19   180.00   0.0  0
 6NP  CONST_74  H25  C25  C26  C20   180.00   0.0  0
 6NP  Var_01    C27  C28  N4   C1    160.73  30.0  1
 6NP  Var_02    C30  C29  N4   C1   -160.87  30.0  1
 6NP  Var_03    C28  N4   C1   N1     -8.48  30.0  2
 6NP  Var_04    C29  C30  N5   C27    62.74  30.0  1
 6NP  Var_05    N5   C30  C29  N4    -55.58  30.0  1
 6NP  Var_06    C27  C10  C16  C11   101.21  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
 6NP  chir_01  C27  C10  C28  N5  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
 6NP  plan-1  C1   0.020
 6NP  plan-1  N1   0.020
 6NP  plan-1  N2   0.020
 6NP  plan-1  C2   0.020
 6NP  plan-1  C3   0.020
 6NP  plan-1  C5   0.020
 6NP  plan-1  C4   0.020
 6NP  plan-1  C17  0.020
 6NP  plan-1  N4   0.020
 6NP  plan-1  H4   0.020
 6NP  plan-2  C3   0.020
 6NP  plan-2  C5   0.020
 6NP  plan-2  C6   0.020
 6NP  plan-2  C7   0.020
 6NP  plan-2  N3   0.020
 6NP  plan-2  C8   0.020
 6NP  plan-2  C9   0.020
 6NP  plan-2  H6   0.020
 6NP  plan-2  H7   0.020
 6NP  plan-2  H8   0.020
 6NP  plan-2  H9   0.020
 6NP  plan-3  C10  0.020
 6NP  plan-3  C11  0.020
 6NP  plan-3  C12  0.020
 6NP  plan-3  C13  0.020
 6NP  plan-3  C14  0.020
 6NP  plan-3  C15  0.020
 6NP  plan-3  C16  0.020
 6NP  plan-3  H12  0.020
 6NP  plan-3  H13  0.020
 6NP  plan-3  H14  0.020
 6NP  plan-3  H15  0.020
 6NP  plan-3  H11  0.020
 6NP  plan-4  C2   0.020
 6NP  plan-4  C17  0.020
 6NP  plan-4  C18  0.020
 6NP  plan-4  C19  0.020
 6NP  plan-4  C20  0.020
 6NP  plan-4  C21  0.020
 6NP  plan-4  C22  0.020
 6NP  plan-4  C23  0.020
 6NP  plan-4  C24  0.020
 6NP  plan-4  C25  0.020
 6NP  plan-4  C26  0.020
 6NP  plan-4  H18  0.020
 6NP  plan-4  H21  0.020
 6NP  plan-4  H22  0.020
 6NP  plan-4  H23  0.020
 6NP  plan-4  H24  0.020
 6NP  plan-4  H25  0.020
 6NP  plan-4  H26  0.020

