# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:10:26 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2
#
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
 N4C  N4C  N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide  ligand  65  36  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N4C
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
 N4C  O3   O  O     0  -0.480   4.0212   2.1959  -0.8873
 N4C  C8   C  C     0   0.547   3.7635   1.0635  -0.5064
 N4C  N2   N  NH1   0  -0.652   4.6882   0.1431  -0.2078
 N4C  C9   C  CH1   0  -0.058   6.1172   0.3722  -0.3128
 N4C  C14  C  CH2   0  -0.449   6.8156  -0.9061  -0.7676
 N4C  C13  C  CH2   0  -0.439   8.3184  -0.6837  -0.8887
 N4C  C12  C  CH1   0  -0.054   8.9208  -0.1868   0.4209
 N4C  N3   N  NH2   0  -0.806  10.3429   0.0686   0.2431
 N4C  C11  C  CH2   0  -0.441   8.2151   1.0908   0.8646
 N4C  C10  C  CH2   0  -0.434   6.7114   0.8794   1.0005
 N4C  C5   C  CR6   0   0.077   2.3345   0.6213  -0.3543
 N4C  C1   C  CR16  0  -0.457   1.3829   1.5895  -0.0663
 N4C  C4   C  CR16  0  -0.458   1.9495  -0.7002  -0.5482
 N4C  C3   C  CR6   0   0.552   0.5956  -0.9799  -0.4200
 N4C  O2   O  O2    0  -0.516   0.1829  -2.2480  -0.6322
 N4C  C6   C  CR6   0   0.345  -1.1826  -2.4343  -0.6733
 N4C  C24  C  CR16  0  -0.287  -1.8590  -2.2251  -1.8622
 N4C  C23  C  CR16  0  -0.275  -3.2411  -2.3198  -1.8793
 N4C  C22  C  CR6   0   0.013  -3.9424  -2.6103  -0.7122
 N4C  C26  C  C     0   0.368  -5.4252  -2.5161  -0.6741
 N4C  N7   N  NH2   0  -0.799  -6.0713  -2.9154  -1.7924
 N4C  N6   N  N     0  -0.675  -6.0709  -2.0137   0.3161
 N4C  C21  C  CR16  0  -0.288  -3.2350  -2.8820   0.4560
 N4C  C20  C  CR16  0  -0.287  -1.8541  -2.7999   0.4798
 N4C  N1   N  N     0  -0.471  -0.3116  -0.0819  -0.1101
 N4C  C2   C  CR6   0   0.558   0.0658   1.1642   0.0532
 N4C  O1   O  O2    0  -0.503  -0.8475   2.0978   0.3759
 N4C  C7   C  CR6   0   0.355  -2.2023   1.8837   0.4072
 N4C  C19  C  CR16  0  -0.323  -2.8826   2.5554   1.4166
 N4C  C18  C  CR16  0  -0.270  -4.2640   2.5193   1.4606
 N4C  C17  C  CR6   0   0.042  -4.9931   1.7974   0.5171
 N4C  C25  C  C     0   0.314  -6.4816   1.8512   0.5483
 N4C  N5   N  N     0  -0.654  -7.0311   2.8785   1.0775
 N4C  N4   N  NH2   0  -0.848  -7.1334   0.8187  -0.0630
 N4C  C16  C  CR16  0  -0.293  -4.2919   1.1041  -0.4668
 N4C  C15  C  CR16  0  -0.271  -2.9056   1.1463  -0.5361
 N4C  H1   H  HNH1  0   0.406   4.3950  -0.7181   0.2272
 N4C  H2   H  HCH1  0   0.244   6.2665   1.1368  -1.0791
 N4C  H3   H  HCH2  0   0.222   6.6187  -1.7052  -0.0430
 N4C  H4   H  HCH2  0   0.246   6.4012  -1.2335  -1.7236
 N4C  H5   H  HCH2  0   0.235   8.8066  -1.6126  -1.1965
 N4C  H6   H  HCH2  0   0.216   8.5211   0.0554  -1.6717
 N4C  H7   H  HCH1  0   0.189   8.7232  -0.9558   1.1873
 N4C  H8   H  HNH2  0   0.341  10.7497   0.3498   1.1274
 N4C  H9   H  HNH2  0   0.341  10.8124  -0.7939  -0.0069
 N4C  H11  H  HCH2  0   0.234   8.6292   1.4378   1.8154
 N4C  H12  H  HCH2  0   0.215   8.4136   1.8766   0.1269
 N4C  H13  H  HCH2  0   0.242   6.2199   1.8101   1.2924
 N4C  H14  H  HCH2  0   0.218   6.5082   0.1481   1.7907
 N4C  H15  H  HCR6  0   0.281   1.6505   2.6276   0.0698
 N4C  H16  H  HCR6  0   0.283   2.6448  -1.4806  -0.8250
 N4C  H17  H  HCR6  0   0.279  -1.3184  -1.9515  -2.7592
 N4C  H18  H  HCR6  0   0.272  -3.7702  -2.1116  -2.8004
 N4C  H19  H  HNH2  0   0.401  -5.6396  -3.5876  -2.4028
 N4C  H20  H  HNH2  0   0.392  -7.0780  -2.9311  -1.7719
 N4C  H21  H  H     0   0.336  -5.4293  -1.6902   1.0306
 N4C  H22  H  HCR6  0   0.270  -3.7623  -3.1478   1.3635
 N4C  H23  H  HCR6  0   0.276  -1.3086  -2.9872   1.3955
 N4C  H24  H  HCR6  0   0.270  -2.3273   3.1191   2.1555
 N4C  H25  H  HCR6  0   0.258  -4.7872   3.0589   2.2379
 N4C  H26  H  H     0   0.320  -8.0443   2.7959   1.0644
 N4C  H27  H  HNH2  0   0.413  -6.7381  -0.1180  -0.0191
 N4C  H28  H  HNH2  0   0.381  -8.1376   0.8173   0.0298
 N4C  H29  H  HCR6  0   0.258  -4.8231   0.5475  -1.2281
 N4C  H30  H  HCR6  0   0.279  -2.4008   0.6185  -1.3303

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
 N4C  N6   C26  double    1.284  0.020  1.284
 N4C  N7   C26  single    1.352  0.020  1.352
 N4C  C26  C22  single    1.486  0.020  1.486
 N4C  C22  C21  aromatic  1.392  0.020  1.392
 N4C  C22  C23  aromatic  1.392  0.020  1.392
 N4C  C21  C20  aromatic  1.383  0.020  1.383
 N4C  C23  C24  aromatic  1.385  0.020  1.385
 N4C  C20  C6   aromatic  1.384  0.020  1.384
 N4C  C24  C6   aromatic  1.384  0.020  1.384
 N4C  C6   O2   single    1.379  0.020  1.379
 N4C  O1   C2   single    1.345  0.020  1.345
 N4C  O1   C7   single    1.372  0.020  1.372
 N4C  N1   C2   aromatic  1.312  0.020  1.312
 N4C  N1   C3   aromatic  1.314  0.020  1.314
 N4C  O2   C3   single    1.350  0.020  1.350
 N4C  C15  C7   aromatic  1.389  0.020  1.389
 N4C  C15  C16  aromatic  1.389  0.020  1.389
 N4C  C2   C1   aromatic  1.389  0.020  1.389
 N4C  C3   C4   aromatic  1.388  0.020  1.388
 N4C  C7   C19  aromatic  1.390  0.020  1.390
 N4C  C16  C17  aromatic  1.393  0.020  1.393
 N4C  C1   C5   aromatic  1.388  0.020  1.388
 N4C  C4   C5   aromatic  1.390  0.020  1.390
 N4C  C19  C18  aromatic  1.383  0.020  1.383
 N4C  C17  C18  aromatic  1.394  0.020  1.394
 N4C  C17  C25  single    1.490  0.020  1.490
 N4C  C5   C8   single    1.504  0.020  1.504
 N4C  N5   C25  double    1.280  0.020  1.280
 N4C  C25  N4   single    1.365  0.020  1.365
 N4C  O3   C8   double    1.222  0.020  1.222
 N4C  C8   N2   single    1.338  0.020  1.338
 N4C  N2   C9   single    1.451  0.020  1.451
 N4C  C9   C14  single    1.526  0.020  1.526
 N4C  C9   C10  single    1.528  0.020  1.528
 N4C  C14  C13  single    1.524  0.020  1.524
 N4C  C10  C11  single    1.525  0.020  1.525
 N4C  C13  C12  single    1.525  0.020  1.525
 N4C  C12  C11  single    1.525  0.020  1.525
 N4C  C12  N3   single    1.456  0.020  1.456
 N4C  N2   H1   single    0.860  0.020  1.020
 N4C  C9   H2   single    0.970  0.020  1.090
 N4C  C14  H3   single    0.970  0.020  1.090
 N4C  C14  H4   single    0.970  0.020  1.090
 N4C  C13  H5   single    0.970  0.020  1.090
 N4C  C13  H6   single    0.970  0.020  1.090
 N4C  C12  H7   single    0.970  0.020  1.090
 N4C  N3   H8   single    0.890  0.020  1.040
 N4C  N3   H9   single    0.890  0.020  1.040
 N4C  C11  H11  single    0.970  0.020  1.090
 N4C  C11  H12  single    0.970  0.020  1.090
 N4C  C10  H13  single    0.970  0.020  1.090
 N4C  C10  H14  single    0.970  0.020  1.090
 N4C  C1   H15  single    0.930  0.020  1.080
 N4C  C4   H16  single    0.930  0.020  1.080
 N4C  C24  H17  single    0.930  0.020  1.080
 N4C  C23  H18  single    0.930  0.020  1.080
 N4C  N7   H19  single    0.890  0.020  1.040
 N4C  N7   H20  single    0.890  0.020  1.040
 N4C  N6   H21  single    0.890  0.020  1.040
 N4C  C21  H22  single    0.930  0.020  1.080
 N4C  C20  H23  single    0.930  0.020  1.080
 N4C  C19  H24  single    0.930  0.020  1.080
 N4C  C18  H25  single    0.930  0.020  1.080
 N4C  N5   H26  single    0.890  0.020  1.040
 N4C  N4   H27  single    0.890  0.020  1.040
 N4C  N4   H28  single    0.890  0.020  1.040
 N4C  C16  H29  single    0.930  0.020  1.080
 N4C  C15  H30  single    0.930  0.020  1.080

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
 N4C  C5   C8   N2   115.58  3.000
 N4C  N2   C8   O3   124.13  3.000
 N4C  C5   C8   O3   120.29  3.000
 N4C  H1   N2   C9   116.90  3.000
 N4C  H1   N2   C8   118.86  3.000
 N4C  C9   N2   C8   123.76  3.000
 N4C  H2   C9   C10  108.50  3.000
 N4C  H2   C9   C14  108.34  3.000
 N4C  C10  C9   C14  110.87  3.000
 N4C  H2   C9   N2   107.21  3.000
 N4C  C10  C9   N2   111.91  3.000
 N4C  C14  C9   N2   109.88  3.000
 N4C  H4   C14  H3   106.97  3.000
 N4C  H4   C14  C13  110.38  3.000
 N4C  H3   C14  C13  109.63  3.000
 N4C  H4   C14  C9   109.77  3.000
 N4C  H3   C14  C9   109.35  3.000
 N4C  C13  C14  C9   110.65  3.000
 N4C  H6   C13  H5   106.81  3.000
 N4C  H6   C13  C12  108.71  3.000
 N4C  H5   C13  C12  110.01  3.000
 N4C  H6   C13  C14  109.74  3.000
 N4C  H5   C13  C14  109.79  3.000
 N4C  C12  C13  C14  111.65  3.000
 N4C  H7   C12  C11  107.39  3.000
 N4C  H7   C12  N3   112.46  3.000
 N4C  C11  C12  N3   109.91  3.000
 N4C  H7   C12  C13  107.38  3.000
 N4C  N3   C12  C13  109.77  3.000
 N4C  C11  C12  C13  109.87  3.000
 N4C  H9   N3   H8   105.40  3.000
 N4C  H9   N3   C12  109.48  3.000
 N4C  H8   N3   C12  109.53  3.000
 N4C  H12  C11  H11  106.80  3.000
 N4C  H12  C11  C10  109.76  3.000
 N4C  H11  C11  C10  109.88  3.000
 N4C  H12  C11  C12  108.72  3.000
 N4C  H11  C11  C12  110.08  3.000
 N4C  C10  C11  C12  111.48  3.000
 N4C  H14  C10  H13  107.01  3.000
 N4C  H14  C10  C11  109.86  3.000
 N4C  H13  C10  C11  110.46  3.000
 N4C  H14  C10  C9   109.04  3.000
 N4C  H13  C10  C9   109.73  3.000
 N4C  C11  C10  C9   110.67  3.000
 N4C  C4   C5   C1   120.15  3.000
 N4C  C4   C5   C8   121.92  3.000
 N4C  C1   C5   C8   117.87  3.000
 N4C  H15  C1   C2   121.20  3.000
 N4C  H15  C1   C5   121.77  3.000
 N4C  C2   C1   C5   117.02  3.000
 N4C  H16  C4   C3   120.35  3.000
 N4C  H16  C4   C5   122.94  3.000
 N4C  C3   C4   C5   116.66  3.000
 N4C  N1   C3   O2   117.90  3.000
 N4C  O2   C3   C4   118.21  3.000
 N4C  N1   C3   C4   123.88  3.000
 N4C  C6   O2   C3   115.74  3.000
 N4C  C20  C6   C24  121.25  3.000
 N4C  C24  C6   O2   119.30  3.000
 N4C  C20  C6   O2   119.44  3.000
 N4C  H17  C24  C23  120.34  3.000
 N4C  H17  C24  C6   120.40  3.000
 N4C  C23  C24  C6   119.21  3.000
 N4C  H18  C23  C22  120.48  3.000
 N4C  H18  C23  C24  119.01  3.000
 N4C  C22  C23  C24  120.42  3.000
 N4C  C21  C22  C26  119.85  3.000
 N4C  C21  C22  C23  119.22  3.000
 N4C  C26  C22  C23  120.72  3.000
 N4C  N6   C26  N7   120.87  3.000
 N4C  N7   C26  C22  115.91  3.000
 N4C  N6   C26  C22  123.10  3.000
 N4C  H20  N7   H19  115.55  3.000
 N4C  H20  N7   C26  117.75  3.000
 N4C  H19  N7   C26  119.64  3.000
 N4C  H21  N6   C26  110.50  3.000
 N4C  H22  C21  C20  119.09  3.000
 N4C  H22  C21  C22  120.24  3.000
 N4C  C20  C21  C22  120.66  3.000
 N4C  H23  C20  C21  120.49  3.000
 N4C  H23  C20  C6   120.42  3.000
 N4C  C21  C20  C6   119.07  3.000
 N4C  C2   N1   C3   118.69  3.000
 N4C  O1   C2   N1   119.58  3.000
 N4C  N1   C2   C1   123.55  3.000
 N4C  O1   C2   C1   116.86  3.000
 N4C  C7   O1   C2   124.58  3.000
 N4C  C15  C7   C19  120.12  3.000
 N4C  C19  C7   O1   115.11  3.000
 N4C  C15  C7   O1   124.58  3.000
 N4C  H24  C19  C18  120.29  3.000
 N4C  H24  C19  C7   119.74  3.000
 N4C  C18  C19  C7   119.96  3.000
 N4C  H25  C18  C17  119.47  3.000
 N4C  H25  C18  C19  119.56  3.000
 N4C  C17  C18  C19  120.97  3.000
 N4C  C16  C17  C25  122.39  3.000
 N4C  C25  C17  C18  119.33  3.000
 N4C  C16  C17  C18  118.20  3.000
 N4C  N4   C25  N5   125.96  3.000
 N4C  N4   C25  C17  116.12  3.000
 N4C  N5   C25  C17  117.82  3.000
 N4C  H26  N5   C25  110.94  3.000
 N4C  H28  N4   H27  112.42  3.000
 N4C  H28  N4   C25  115.80  3.000
 N4C  H27  N4   C25  119.43  3.000
 N4C  H29  C16  C15  118.07  3.000
 N4C  H29  C16  C17  120.37  3.000
 N4C  C15  C16  C17  121.51  3.000
 N4C  H30  C15  C16  119.27  3.000
 N4C  H30  C15  C7   121.52  3.000
 N4C  C16  C15  C7   119.20  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
 N4C  CONST_01  N1   C2   C1   C5      0.00   0.0  0
 N4C  CONST_02  N1   C3   C4   C5      0.00   0.0  0
 N4C  CONST_03  C3   N1   C2   C1      0.00   0.0  0
 N4C  CONST_04  C3   C4   C5   C1      0.00   0.0  0
 N4C  CONST_05  C2   N1   C3   C4      0.00   0.0  0
 N4C  CONST_06  C2   C1   C5   C4      0.00   0.0  0
 N4C  CONST_07  C22  C21  C20  C6      0.00   0.0  0
 N4C  CONST_08  C22  C23  C24  C6      0.00   0.0  0
 N4C  CONST_09  C21  C22  C23  C24     0.00   0.0  0
 N4C  CONST_10  C21  C20  C6   C24     0.00   0.0  0
 N4C  CONST_11  C20  C21  C22  C23     0.00   0.0  0
 N4C  CONST_12  C20  C6   C24  C23     0.00   0.0  0
 N4C  CONST_13  C17  C16  C15  C7      0.00   0.0  0
 N4C  CONST_14  C17  C18  C19  C7      0.00   0.0  0
 N4C  CONST_15  C16  C15  C7   C19     0.00   0.0  0
 N4C  CONST_16  C16  C17  C18  C19     0.00   0.0  0
 N4C  CONST_17  C15  C7   C19  C18     0.00   0.0  0
 N4C  CONST_18  C15  C16  C17  C18     0.00   0.0  0
 N4C  CONST_19  C2   C1   C5   C8    180.00   0.0  0
 N4C  CONST_20  C3   C4   C5   C8    180.00   0.0  0
 N4C  CONST_21  O1   C2   C1   C5    180.00   0.0  0
 N4C  CONST_22  O2   C3   C4   C5    180.00   0.0  0
 N4C  CONST_23  O1   C2   N1   C3    180.00   0.0  0
 N4C  CONST_24  C21  C20  C6   O2    180.00   0.0  0
 N4C  CONST_25  C23  C24  C6   O2    180.00   0.0  0
 N4C  CONST_26  C2   N1   C3   O2    180.00   0.0  0
 N4C  CONST_27  C26  C22  C23  C24   180.00   0.0  0
 N4C  CONST_28  C20  C21  C22  C26   180.00   0.0  0
 N4C  CONST_29  C16  C15  C7   O1    180.00   0.0  0
 N4C  CONST_30  C18  C19  C7   O1    180.00   0.0  0
 N4C  CONST_31  C25  C17  C18  C19   180.00   0.0  0
 N4C  CONST_32  C15  C16  C17  C25   180.00   0.0  0
 N4C  CONST_33  H16  C4   C5   C1    180.00   0.0  0
 N4C  CONST_34  H15  C1   C5   C4    180.00   0.0  0
 N4C  CONST_35  H22  C21  C20  C6    180.00   0.0  0
 N4C  CONST_36  H18  C23  C24  C6    180.00   0.0  0
 N4C  CONST_37  H23  C20  C6   C24   180.00   0.0  0
 N4C  CONST_38  H17  C24  C23  C22   180.00   0.0  0
 N4C  CONST_39  H29  C16  C15  C7    180.00   0.0  0
 N4C  CONST_40  H25  C18  C19  C7    180.00   0.0  0
 N4C  CONST_41  H30  C15  C7   C19   180.00   0.0  0
 N4C  CONST_42  H24  C19  C18  C17   180.00   0.0  0
 N4C  CONST_43  C5   C8   N2   C9    180.00   0.0  0
 N4C  CONST_44  C9   N2   C8   O3      0.00   0.0  0
 N4C  CONST_45  H1   N2   C8   C5      0.00   0.0  0
 N4C  CONST_46  H21  N6   C26  C22     0.00   0.0  0
 N4C  CONST_48  H20  N7   C26  C22   180.00   0.0  0
 N4C  CONST_49  H26  N5   C25  C17   180.00   0.0  0
 N4C  CONST_51  H28  N4   C25  C17   180.00   0.0  0
 N4C  Var_01    C12  C13  C14  C9     56.64  30.0  1
 N4C  Var_02    C12  C11  C10  C9    -56.76  30.0  1
 N4C  Var_03    C20  C6   O2   C3    -93.80  30.0  2
 N4C  Var_04    N1   C3   O2   C6      8.25  30.0  2
 N4C  Var_05    C15  C7   O1   C2    -41.25  30.0  2
 N4C  Var_06    C1   C5   C8   O3    -28.16  30.0  1
 N4C  Var_07    N6   C26  C22  C23  -138.44  30.0  2
 N4C  Var_08    N5   C25  C17  C18    24.85  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
 N4C  chir_01  C9   N2  C14  C10  positiv
 N4C  chir_02  C12  N3  C13  C11  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
 N4C  plan-1  O2   0.020
 N4C  plan-1  C6   0.020
 N4C  plan-1  C24  0.020
 N4C  plan-1  C23  0.020
 N4C  plan-1  C22  0.020
 N4C  plan-1  C26  0.020
 N4C  plan-1  C21  0.020
 N4C  plan-1  C20  0.020
 N4C  plan-1  H17  0.020
 N4C  plan-1  H18  0.020
 N4C  plan-1  H22  0.020
 N4C  plan-1  H23  0.020
 N4C  plan-2  C8   0.020
 N4C  plan-2  C5   0.020
 N4C  plan-2  C1   0.020
 N4C  plan-2  C4   0.020
 N4C  plan-2  C3   0.020
 N4C  plan-2  O2   0.020
 N4C  plan-2  N1   0.020
 N4C  plan-2  C2   0.020
 N4C  plan-2  O1   0.020
 N4C  plan-2  H15  0.020
 N4C  plan-2  H16  0.020
 N4C  plan-3  O1   0.020
 N4C  plan-3  C7   0.020
 N4C  plan-3  C19  0.020
 N4C  plan-3  C18  0.020
 N4C  plan-3  C17  0.020
 N4C  plan-3  C25  0.020
 N4C  plan-3  C16  0.020
 N4C  plan-3  C15  0.020
 N4C  plan-3  H24  0.020
 N4C  plan-3  H25  0.020
 N4C  plan-3  H29  0.020
 N4C  plan-3  H30  0.020
 N4C  plan-4  O3   0.020
 N4C  plan-4  C8   0.020
 N4C  plan-4  N2   0.020
 N4C  plan-4  C9   0.020
 N4C  plan-4  C5   0.020
 N4C  plan-4  H1   0.020
 N4C  plan-5  C22  0.020
 N4C  plan-5  C26  0.020
 N4C  plan-5  N7   0.020
 N4C  plan-5  N6   0.020
 N4C  plan-5  H19  0.020
 N4C  plan-5  H20  0.020
 N4C  plan-5  H21  0.020
 N4C  plan-6  C17  0.020
 N4C  plan-6  C25  0.020
 N4C  plan-6  N5   0.020
 N4C  plan-6  N4   0.020
 N4C  plan-6  H26  0.020
 N4C  plan-6  H27  0.020
 N4C  plan-6  H28  0.020

