# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 15:02:39 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c4ccccn4
#
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
 C24  C24  'ethyl N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate'  ligand  66  37  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C24
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
 C24  C2    C  CR6   0   0.384   0.2888   0.0305   -6.1309
 C24  N10   N  NH1   0  -0.698   0.2997  -0.0388   -4.7605
 C24  C11   C  CH2   0  -0.391  -0.7054  -0.7697   -4.0273
 C24  C12   C  CR5   0   0.434  -0.5415  -0.5521   -2.5624
 C24  N16   N  N     0  -0.470  -0.2902  -1.5006   -1.7033
 C24  C15   C  CR56  0   0.152  -0.2183  -0.8704   -0.4868
 C24  C18   C  CR16  0  -0.352   0.0308  -1.3935    0.7766
 C24  C19   C  CR6   0  -0.093   0.0280  -0.5232    1.8560
 C24  C40   C  C     0   0.520   0.3549  -1.0804    3.1996
 C24  O21   O  O     0  -0.460   1.2658  -1.8809    3.3302
 C24  N22   N  NT    0  -0.545  -0.3564  -0.6331    4.2781
 C24  C23   C  CR6   0   0.427  -1.5912   0.0384    4.1777
 C24  C24   C  CR16  0  -0.310  -2.6009  -0.4383    3.3451
 C24  C25   C  CR16  0  -0.149  -3.7890   0.2672    3.2928
 C24  C26   C  CR16  0  -0.334  -3.9450   1.3937    4.0893
 C24  C27   C  CR16  0  -0.066  -2.8930   1.7551    4.9136
 C24  N28   N  N     0  -0.415  -1.7390   1.0989    4.9536
 C24  C29   C  CH2   0  -0.307   0.1560  -0.9191    5.6162
 C24  C30   C  CH2   0  -0.592   1.2727   0.0394    6.0026
 C24  C31   C  C     0   0.607   1.8618  -0.2813    7.3488
 C24  O32   O  O     0  -0.456   1.4623  -1.1486    8.0867
 C24  O33   O  O2    0  -0.458   2.8824   0.5134    7.6334
 C24  C34   C  CH2   0  -0.183   3.5563   0.3304    8.8895
 C24  C35   C  CH3   0  -0.689   4.6609   1.3555    8.9709
 C24  C20   C  CR16  0  -0.266  -0.1741   0.8575    1.6707
 C24  C21   C  CR16  0  -0.298  -0.3961   1.3968    0.4194
 C24  C14   C  CR56  0   0.355  -0.4303   0.5082   -0.6502
 C24  N13   N  NR5   0  -0.528  -0.6438   0.6822   -1.9893
 C24  C17   C  CH3   0  -0.531  -0.9094   1.9393   -2.6527
 C24  C3    C  CR16  0  -0.329   1.4165   0.5352   -6.8011
 C24  C4    C  CR16  0  -0.266   1.4326   0.6490   -8.1733
 C24  C5    C  CR6   0   0.017   0.3379   0.2602   -8.9505
 C24  C7    C  C     0   0.327   0.3944   0.3998  -10.4260
 C24  N9    N  N     0  -0.659   1.2354   1.2156  -10.9405
 C24  N8    N  NH2   0  -0.826  -0.5194  -0.3430  -11.1248
 C24  C6    C  CR16  0  -0.283  -0.7787  -0.2365   -8.2847
 C24  C1    C  CR16  0  -0.338  -0.8114  -0.3562   -6.9035
 C24  H10N  H  HNH1  0   0.391   1.2195  -0.0481   -4.3474
 C24  H111  H  HCH2  0   0.271  -0.6756  -1.8492   -4.2116
 C24  H112  H  HCH2  0   0.271  -1.6994  -0.4246   -4.3259
 C24  H18   H  HCR6  0   0.263   0.2035  -2.4537    0.9115
 C24  H24   H  HCR6  0   0.283  -2.4661  -1.3380    2.7618
 C24  H25   H  HCR6  0   0.279  -4.5914  -0.0715    2.6511
 C24  H26   H  HCR6  0   0.273  -4.8600   1.9690    4.0841
 C24  H27   H  HCR6  0   0.269  -2.9778   2.6148    5.5682
 C24  H291  H  HCH2  0   0.271   0.5010  -1.9514    5.6442
 C24  H292  H  HCH2  0   0.267  -0.6728  -0.8381    6.3156
 C24  H301  H  HCH2  0   0.290   0.8935   1.0645    6.0209
 C24  H302  H  HCH2  0   0.284   2.0743   0.0234    5.2596
 C24  H341  H  HCH2  0   0.236   3.9596  -0.6827    8.9445
 C24  H342  H  HCH2  0   0.236   2.8466   0.4543    9.7096
 C24  H351  H  HCH3  0   0.240   5.1919   1.2354    9.9147
 C24  H352  H  HCH3  0   0.237   5.3822   1.2324    8.1633
 C24  H353  H  HCH3  0   0.237   4.2681   2.3717    8.9370
 C24  H20   H  HCR6  0   0.267  -0.1371   1.5258    2.5209
 C24  H21   H  HCR6  0   0.276  -0.5306   2.4628    0.2924
 C24  H171  H  HCH3  0   0.263   0.0141   2.4302   -2.9551
 C24  H172  H  HCH3  0   0.270  -1.5244   1.7740   -3.5328
 C24  H173  H  HCH3  0   0.266  -1.4566   2.5923   -1.9773
 C24  H3    H  HCR6  0   0.260   2.2846   0.8398   -6.2280
 C24  H4    H  HCR6  0   0.251   2.3144   1.0410   -8.6620
 C24  HN9   H  H     0   0.319   1.1967   1.1864  -11.9558
 C24  HN81  H  HNH2  0   0.387  -0.4014  -0.3835  -12.1250
 C24  HN82  H  HNH2  0   0.391  -0.8197  -1.2183  -10.7284
 C24  H6    H  HCR6  0   0.252  -1.6625  -0.5344   -8.8347
 C24  H1    H  HCR6  0   0.269  -1.7046  -0.7542   -6.4423

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
 C24  C2   N10   single    1.372  0.020  1.372
 C24  C2   C3    aromatic  1.406  0.020  1.406
 C24  C2   C1    aromatic  1.399  0.020  1.399
 C24  N10  C11   single    1.443  0.020  1.443
 C24  N10  H10N  single    0.890  0.020  1.040
 C24  C11  C12   single    1.490  0.020  1.490
 C24  C11  H111  single    0.970  0.020  1.090
 C24  C11  H112  single    0.970  0.020  1.090
 C24  C12  N16   aromatic  1.304  0.020  1.304
 C24  C12  N13   aromatic  1.365  0.020  1.365
 C24  N16  C15   aromatic  1.372  0.020  1.372
 C24  C15  C18   aromatic  1.390  0.020  1.390
 C24  C15  C14   aromatic  1.404  0.020  1.404
 C24  C18  C19   aromatic  1.387  0.020  1.387
 C24  C18  H18   single    0.930  0.020  1.080
 C24  C19  C40   single    1.491  0.020  1.491
 C24  C19  C20   aromatic  1.408  0.020  1.408
 C24  C40  O21   double    1.220  0.020  1.220
 C24  C40  N22   single    1.367  0.020  1.367
 C24  N22  C23   single    1.409  0.020  1.409
 C24  N22  C29   single    1.461  0.020  1.461
 C24  C23  C24   aromatic  1.393  0.020  1.393
 C24  C23  N28   aromatic  1.322  0.020  1.322
 C24  C24  C25   aromatic  1.383  0.020  1.383
 C24  C24  H24   single    0.930  0.020  1.080
 C24  C25  C26   aromatic  1.388  0.020  1.388
 C24  C25  H25   single    0.930  0.020  1.080
 C24  C26  C27   aromatic  1.384  0.020  1.384
 C24  C26  H26   single    0.930  0.020  1.080
 C24  C27  N28   aromatic  1.328  0.020  1.328
 C24  C27  H27   single    0.930  0.020  1.080
 C24  C29  C30   single    1.521  0.020  1.521
 C24  C29  H291  single    0.970  0.020  1.090
 C24  C29  H292  single    0.970  0.020  1.090
 C24  C30  C31   single    1.504  0.020  1.504
 C24  C30  H301  single    0.970  0.020  1.090
 C24  C30  H302  single    0.970  0.020  1.090
 C24  C31  O32   double    1.207  0.020  1.207
 C24  C31  O33   single    1.324  0.020  1.324
 C24  O33  C34   single    1.437  0.020  1.437
 C24  C34  C35   single    1.509  0.020  1.509
 C24  C34  H341  single    0.970  0.020  1.090
 C24  C34  H342  single    0.970  0.020  1.090
 C24  C35  H351  single    0.970  0.020  1.090
 C24  C35  H352  single    0.970  0.020  1.090
 C24  C35  H353  single    0.970  0.020  1.090
 C24  C20  C21   aromatic  1.381  0.020  1.381
 C24  C20  H20   single    0.930  0.020  1.080
 C24  C21  C14   aromatic  1.391  0.020  1.391
 C24  C21  H21   single    0.930  0.020  1.080
 C24  C14  N13   aromatic  1.367  0.020  1.367
 C24  N13  C17   single    1.446  0.020  1.446
 C24  C17  H171  single    0.970  0.020  1.090
 C24  C17  H172  single    0.970  0.020  1.090
 C24  C17  H173  single    0.970  0.020  1.090
 C24  C3   C4    aromatic  1.377  0.020  1.377
 C24  C3   H3    single    0.930  0.020  1.080
 C24  C4   C5    aromatic  1.398  0.020  1.398
 C24  C4   H4    single    0.930  0.020  1.080
 C24  C5   C7    single    1.483  0.020  1.483
 C24  C5   C6    aromatic  1.392  0.020  1.392
 C24  C7   N9    double    1.280  0.020  1.280
 C24  C7   N8    single    1.369  0.020  1.369
 C24  N9   HN9   single    0.890  0.020  1.040
 C24  N8   HN81  single    0.890  0.020  1.040
 C24  N8   HN82  single    0.890  0.020  1.040
 C24  C6   C1    aromatic  1.387  0.020  1.387
 C24  C6   H6    single    0.930  0.020  1.080
 C24  C1   H1    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
 C24  C1    C2   C3    117.83  3.000
 C24  C1    C2   N10   122.95  3.000
 C24  C3    C2   N10   119.21  3.000
 C24  H10N  N10  C11   115.00  3.000
 C24  H10N  N10  C2    114.63  3.000
 C24  C11   N10  C2    121.84  3.000
 C24  H112  C11  H111  106.84  3.000
 C24  H112  C11  C12   108.80  3.000
 C24  H111  C11  C12   107.83  3.000
 C24  H112  C11  N10   109.54  3.000
 C24  H111  C11  N10   113.25  3.000
 C24  C12   C11  N10   110.42  3.000
 C24  N13   C12  N16   113.30  3.000
 C24  N13   C12  C11   122.46  3.000
 C24  N16   C12  C11   124.24  3.000
 C24  C15   N16  C12   105.08  3.000
 C24  C14   C15  C18   120.15  3.000
 C24  C14   C15  N16   109.86  3.000
 C24  C18   C15  N16   129.98  3.000
 C24  H18   C18  C19   121.20  3.000
 C24  H18   C18  C15   120.69  3.000
 C24  C19   C18  C15   118.10  3.000
 C24  C20   C19  C40   121.11  3.000
 C24  C20   C19  C18   120.89  3.000
 C24  C40   C19  C18   117.81  3.000
 C24  N22   C40  O21   121.25  3.000
 C24  N22   C40  C19   118.33  3.000
 C24  O21   C40  C19   120.37  3.000
 C24  C29   N22  C23   117.77  3.000
 C24  C29   N22  C40   118.42  3.000
 C24  C23   N22  C40   123.75  3.000
 C24  N28   C23  C24   122.97  3.000
 C24  N28   C23  N22   115.99  3.000
 C24  C24   C23  N22   120.98  3.000
 C24  H24   C24  C25   120.76  3.000
 C24  H24   C24  C23   121.14  3.000
 C24  C25   C24  C23   118.09  3.000
 C24  H25   C25  C26   120.73  3.000
 C24  H25   C25  C24   120.00  3.000
 C24  C26   C25  C24   119.26  3.000
 C24  H26   C26  C27   120.48  3.000
 C24  H26   C26  C25   121.61  3.000
 C24  C27   C26  C25   117.90  3.000
 C24  H27   C27  N28   116.21  3.000
 C24  H27   C27  C26   120.48  3.000
 C24  N28   C27  C26   123.31  3.000
 C24  C27   N28  C23   118.40  3.000
 C24  H292  C29  H291  107.19  3.000
 C24  H292  C29  C30   110.44  3.000
 C24  H291  C29  C30   110.99  3.000
 C24  H292  C29  N22   107.88  3.000
 C24  H291  C29  N22   108.68  3.000
 C24  C30   C29  N22   111.51  3.000
 C24  H302  C30  H301  106.23  3.000
 C24  H302  C30  C31   108.54  3.000
 C24  H301  C30  C31   108.71  3.000
 C24  H302  C30  C29   110.88  3.000
 C24  H301  C30  C29   109.91  3.000
 C24  C31   C30  C29   112.36  3.000
 C24  O33   C31  O32   123.71  3.000
 C24  O33   C31  C30   111.48  3.000
 C24  O32   C31  C30   124.81  3.000
 C24  C34   O33  C31   118.22  3.000
 C24  H342  C34  H341  107.91  3.000
 C24  H342  C34  C35   110.99  3.000
 C24  H341  C34  C35   110.93  3.000
 C24  H342  C34  O33   109.71  3.000
 C24  H341  C34  O33   109.60  3.000
 C24  C35   C34  O33   107.69  3.000
 C24  H353  C35  H352  108.71  3.000
 C24  H353  C35  H351  107.78  3.000
 C24  H352  C35  H351  107.87  3.000
 C24  H353  C35  C34   111.58  3.000
 C24  H352  C35  C34   111.58  3.000
 C24  H351  C35  C34   109.18  3.000
 C24  H20   C20  C21   118.45  3.000
 C24  H20   C20  C19   119.83  3.000
 C24  C21   C20  C19   121.71  3.000
 C24  H21   C21  C14   122.41  3.000
 C24  H21   C21  C20   120.75  3.000
 C24  C14   C21  C20   116.83  3.000
 C24  N13   C14  C21   132.51  3.000
 C24  N13   C14  C15   105.22  3.000
 C24  C21   C14  C15   122.27  3.000
 C24  C17   N13  C14   126.06  3.000
 C24  C17   N13  C12   127.40  3.000
 C24  C14   N13  C12   106.53  3.000
 C24  H173  C17  H172  108.04  3.000
 C24  H173  C17  H171  109.19  3.000
 C24  H172  C17  H171  108.89  3.000
 C24  H173  C17  N13   109.25  3.000
 C24  H172  C17  N13   110.08  3.000
 C24  H171  C17  N13   111.33  3.000
 C24  H3    C3   C4    119.62  3.000
 C24  H3    C3   C2    119.43  3.000
 C24  C4    C3   C2    120.95  3.000
 C24  H4    C4   C5    119.21  3.000
 C24  H4    C4   C3    119.32  3.000
 C24  C5    C4   C3    121.46  3.000
 C24  C6    C5   C7    122.69  3.000
 C24  C6    C5   C4    117.49  3.000
 C24  C7    C5   C4    119.82  3.000
 C24  N8    C7   N9    125.39  3.000
 C24  N8    C7   C5    115.55  3.000
 C24  N9    C7   C5    119.01  3.000
 C24  HN9   N9   C7    111.00  3.000
 C24  HN82  N8   HN81  113.00  3.000
 C24  HN82  N8   C7    118.02  3.000
 C24  HN81  N8   C7    116.75  3.000
 C24  H6    C6   C1    117.58  3.000
 C24  H6    C6   C5    120.67  3.000
 C24  C1    C6   C5    121.75  3.000
 C24  H1    C1   C6    118.43  3.000
 C24  H1    C1   C2    121.06  3.000
 C24  C6    C1   C2    120.51  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
 C24  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 C24  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 C24  CONST_03  C18   C15  N16  C12   180.00   0.0  0
 C24  CONST_04  C14   C15  N16  C12     0.00   0.0  0
 C24  CONST_05  C15   C14  N13  C12     0.00   0.0  0
 C24  CONST_06  C21   C14  N13  C12   180.00   0.0  0
 C24  CONST_07  C14   N13  C12  N16     0.00   0.0  0
 C24  CONST_08  C19   C18  C15  N16   180.00   0.0  0
 C24  CONST_09  C21   C14  C15  N16   180.00   0.0  0
 C24  CONST_10  N13   C14  C15  N16     0.00   0.0  0
 C24  CONST_11  N13   C12  N16  C15     0.00   0.0  0
 C24  CONST_12  C20   C19  C18  C15     0.00   0.0  0
 C24  CONST_13  C20   C21  C14  C15     0.00   0.0  0
 C24  CONST_14  C21   C14  C15  C18     0.00   0.0  0
 C24  CONST_15  N13   C14  C15  C18   180.00   0.0  0
 C24  CONST_16  C21   C20  C19  C18     0.00   0.0  0
 C24  CONST_17  C14   C15  C18  C19     0.00   0.0  0
 C24  CONST_18  C14   C21  C20  C19     0.00   0.0  0
 C24  CONST_19  C26   C25  C24  C23     0.00   0.0  0
 C24  CONST_20  C26   C27  N28  C23     0.00   0.0  0
 C24  CONST_21  C27   N28  C23  C24     0.00   0.0  0
 C24  CONST_22  C27   C26  C25  C24     0.00   0.0  0
 C24  CONST_23  N28   C23  C24  C25     0.00   0.0  0
 C24  CONST_24  N28   C27  C26  C25     0.00   0.0  0
 C24  CONST_25  N13   C14  C21  C20   180.00   0.0  0
 C24  CONST_26  C6    C1   C2   C3      0.00   0.0  0
 C24  CONST_27  C6    C5   C4   C3      0.00   0.0  0
 C24  CONST_28  C1    C2   C3   C4      0.00   0.0  0
 C24  CONST_29  C1    C6   C5   C4      0.00   0.0  0
 C24  CONST_30  C4    C3   C2   N10   180.00   0.0  0
 C24  CONST_31  C6    C1   C2   N10   180.00   0.0  0
 C24  CONST_32  C15   N16  C12  C11   180.00   0.0  0
 C24  CONST_33  C14   N13  C12  C11   180.00   0.0  0
 C24  CONST_34  C17   N13  C12  N16   180.00   0.0  0
 C24  CONST_35  C40   C19  C18  C15   180.00   0.0  0
 C24  CONST_36  C17   N13  C14  C15   180.00   0.0  0
 C24  CONST_37  C21   C20  C19  C40   180.00   0.0  0
 C24  CONST_38  C25   C24  C23  N22   180.00   0.0  0
 C24  CONST_39  C27   N28  C23  N22   180.00   0.0  0
 C24  CONST_40  C17   N13  C14  C21     0.00   0.0  0
 C24  CONST_41  C7    C5   C4   C3    180.00   0.0  0
 C24  CONST_42  C1    C6   C5   C7    180.00   0.0  0
 C24  CONST_43  H4    C4   C3   C2    180.00   0.0  0
 C24  CONST_44  H6    C6   C1   C2    180.00   0.0  0
 C24  CONST_45  H18   C18  C15  N16     0.00   0.0  0
 C24  CONST_46  H21   C21  C14  C15   180.00   0.0  0
 C24  CONST_47  H20   C20  C19  C18   180.00   0.0  0
 C24  CONST_48  H25   C25  C24  C23   180.00   0.0  0
 C24  CONST_49  H27   C27  N28  C23   180.00   0.0  0
 C24  CONST_50  H26   C26  C25  C24   180.00   0.0  0
 C24  CONST_51  H24   C24  C25  C26   180.00   0.0  0
 C24  CONST_52  H1    C1   C2   C3    180.00   0.0  0
 C24  CONST_53  H3    C3   C4   C5    180.00   0.0  0
 C24  CONST_55  C3    C2   N10  C11   180.00   0.0  0
 C24  CONST_56  C1    C2   N10  C11     0.00   0.0  0
 C24  CONST_62  C29   N22  C40  C19   180.00   0.0  0
 C24  CONST_64  HN9   N9   C7   C5    180.00   0.0  0
 C24  CONST_65  HN81  N8   C7   C5    180.00   0.0  0
 C24  CONST_67  C29   N22  C40  O21     0.00   0.0  0
 C24  Var_01    C12   C11  N10  C2   -173.66  30.0  3
 C24  Var_02    N16   C12  C11  N10  -118.75  30.0  2
 C24  Var_03    O21   C40  C19  C18    42.13  30.0  2
 C24  Var_04    N9    C7   C5   C4    -20.73  30.0  2
 C24  Var_05    H171  C17  N13  C12   -90.51  30.0  2
 C24  Var_06    C30   C29  N22  C23  -103.36  30.0  3
 C24  Var_07    C31   C30  C29  N22  -177.11  30.0  3
 C24  Var_08    O32   C31  C30  C29    -3.82  30.0  3
 C24  Var_09    C35   C34  O33  C31  -179.61  30.0  3
 C24  Var_10    H351  C35  C34  O33  -179.76  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
 C24  plan-1  C2    0.020
 C24  plan-1  N10   0.020
 C24  plan-1  C3    0.020
 C24  plan-1  C4    0.020
 C24  plan-1  C5    0.020
 C24  plan-1  C7    0.020
 C24  plan-1  C6    0.020
 C24  plan-1  C1    0.020
 C24  plan-1  H3    0.020
 C24  plan-1  H4    0.020
 C24  plan-1  H6    0.020
 C24  plan-1  H1    0.020
 C24  plan-2  C30   0.020
 C24  plan-2  C31   0.020
 C24  plan-2  O32   0.020
 C24  plan-2  O33   0.020
 C24  plan-3  N22   0.020
 C24  plan-3  C23   0.020
 C24  plan-3  C24   0.020
 C24  plan-3  C25   0.020
 C24  plan-3  C26   0.020
 C24  plan-3  C27   0.020
 C24  plan-3  N28   0.020
 C24  plan-3  H24   0.020
 C24  plan-3  H25   0.020
 C24  plan-3  H26   0.020
 C24  plan-3  H27   0.020
 C24  plan-4  C11   0.020
 C24  plan-4  C12   0.020
 C24  plan-4  N16   0.020
 C24  plan-4  C15   0.020
 C24  plan-4  C18   0.020
 C24  plan-4  C19   0.020
 C24  plan-4  C40   0.020
 C24  plan-4  C20   0.020
 C24  plan-4  C21   0.020
 C24  plan-4  C14   0.020
 C24  plan-4  N13   0.020
 C24  plan-4  C17   0.020
 C24  plan-4  H18   0.020
 C24  plan-4  H20   0.020
 C24  plan-4  H21   0.020
 C24  plan-5  C19   0.020
 C24  plan-5  C40   0.020
 C24  plan-5  O21   0.020
 C24  plan-5  N22   0.020
 C24  plan-5  C23   0.020
 C24  plan-5  C29   0.020
 C24  plan-6  C2    0.020
 C24  plan-6  N10   0.020
 C24  plan-6  C11   0.020
 C24  plan-6  H10N  0.020
 C24  plan-7  C5    0.020
 C24  plan-7  C7    0.020
 C24  plan-7  N9    0.020
 C24  plan-7  N8    0.020
 C24  plan-7  HN9   0.020
 C24  plan-7  HN81  0.020
 C24  plan-7  HN82  0.020

