# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:09:15 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(CNc2ccc(cc2)C(N)=N)nc3cc(ccc13)C(=O)N(CCC(O)=O)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
 4CC  4CC  N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine  ligand  60  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 PERFECT
;

data_comp_4CC
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
 4CC  N3   N  NR5   0  -0.528   1.5023  -0.8437  -0.1338
 4CC  C4   C  CR16  0  -0.301  -0.8663  -1.0665  -0.9763
 4CC  C5   C  CR16  0  -0.355  -1.2551   1.1675   0.7440
 4CC  C7   C  CR5   0   0.432   2.0480   0.0388   0.7527
 4CC  C8   C  CH3   0  -0.545   2.1664  -1.9561  -0.7776
 4CC  C10  C  CR6   0  -0.092  -2.3080   0.6267   0.0207
 4CC  C17  C  CR6   0   0.474  -6.0077   1.1971  -0.0622
 4CC  C20  C  CR16  0  -0.327   6.4073   0.9055  -1.0409
 4CC  C21  C  CR16  0  -0.331  -6.2425   1.9277  -1.2256
 4CC  C24  C  CR16  0  -0.284   7.7657  -0.3417   1.0123
 4CC  C26  C  CR16  0  -0.156  -7.4866   2.5055  -1.3921
 4CC  C28  C  C     0   0.558  -5.4658  -3.1660   0.4051
 4CC  C1   C  CR56  0   0.356   0.1760  -0.5286  -0.2293
 4CC  C2   C  CR56  0   0.153  -0.0056   0.5700   0.6273
 4CC  N6   N  N     0  -0.467   1.1860   0.8965   1.2239
 4CC  C9   C  CR16  0  -0.274  -2.1049  -0.4738  -0.8332
 4CC  C11  C  CH2   0  -0.388   3.4943   0.0224   1.1148
 4CC  C12  C  C     0   0.515  -3.6222   1.3257   0.0720
 4CC  N13  N  NH1   0  -0.700   4.2990   0.3791  -0.0310
 4CC  N14  N  NT    0  -0.568  -4.7590   0.5603   0.1425
 4CC  O15  O  O     0  -0.455  -3.6719   2.5423   0.0265
 4CC  C16  C  CR6   0   0.379   5.6714   0.3356   0.0119
 4CC  C18  C  CH2   0  -0.314  -4.7974  -0.7697   0.7455
 4CC  C19  C  CR16  0  -0.335   6.3806  -0.2796   1.0485
 4CC  N22  N  N     0  -0.422  -6.9276   1.0126   0.8658
 4CC  C23  C  CH2   0  -0.603  -5.4159  -1.7903  -0.1973
 4CC  C25  C  CR16  0  -0.266   7.7830   0.8477  -1.0555
 4CC  C27  C  CR16  0  -0.065  -8.1266   1.5597   0.6905
 4CC  C29  C  CR6   0   0.018   8.4958   0.2113  -0.0355
 4CC  C30  C  CR16  0  -0.333  -8.4566   2.3243  -0.4135
 4CC  O31  O  O     0  -0.443  -5.1089  -3.4428   1.5232
 4CC  O32  O  OH1   0  -0.593  -5.9553  -4.0589  -0.4463
 4CC  C33  C  C     0   0.326   9.9774   0.1668  -0.0874
 4CC  N34  N  NH2   0  -0.825  10.5651  -0.7924   0.6930
 4CC  N35  N  N     0  -0.659  10.5999   1.0285  -0.7995
 4CC  H1   H  HCR6  0   0.278  -0.7295  -1.9033  -1.6479
 4CC  H2   H  HCR6  0   0.264  -1.3978   2.0250   1.3891
 4CC  H3   H  HCH3  0   0.266   2.1939  -2.8272  -0.1241
 4CC  H4   H  HCH3  0   0.271   1.6332  -2.2162  -1.6882
 4CC  H5   H  HCH3  0   0.275   3.1803  -1.6736  -1.0462
 4CC  H6   H  HCR6  0   0.261   5.8820   1.3894  -1.8560
 4CC  H7   H  HCR6  0   0.280  -5.4797   2.0289  -1.9844
 4CC  H8   H  HCR6  0   0.253   8.2712  -0.8121   1.8465
 4CC  H9   H  HCR6  0   0.278  -7.7027   3.0785  -2.2840
 4CC  H10  H  HCR6  0   0.268  -2.9301  -0.8548  -1.4201
 4CC  H11  H  HCH2  0   0.270   3.6342   0.6992   1.9646
 4CC  H12  H  HCH2  0   0.271   3.7686  -0.9804   1.4541
 4CC  H13  H  HNH1  0   0.391   3.9209   1.1254  -0.5944
 4CC  H14  H  HCH2  0   0.282  -3.7882  -1.0613   1.0215
 4CC  H15  H  HCH2  0   0.279  -5.3720  -0.7148   1.6697
 4CC  H16  H  HCR6  0   0.271   5.8670  -0.7056   1.8994
 4CC  H17  H  HCH2  0   0.291  -4.8626  -1.8412  -1.1387
 4CC  H18  H  HCH2  0   0.296  -6.4353  -1.5016  -0.4704
 4CC  H19  H  HCR6  0   0.252   8.3238   1.2940  -1.8793
 4CC  H20  H  HCR6  0   0.268  -8.8557   1.3777   1.4716
 4CC  H21  H  HCR6  0   0.273  -9.4437   2.7544  -0.5089
 4CC  H22  H  HOH1  0   0.481  -5.9763  -4.9349  -0.0326
 4CC  H23  H  HNH2  0   0.391  10.0538  -1.6431   0.8612
 4CC  H24  H  HNH2  0   0.388  11.5520  -0.9460   0.5582
 4CC  H25  H  H     0   0.320  11.6027   0.8628  -0.7795

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
 4CC  O31  C28  double    1.206  0.020  1.206
 4CC  O32  C28  single    1.327  0.020  1.327
 4CC  C28  C23  single    1.503  0.020  1.503
 4CC  C23  C18  single    1.521  0.020  1.521
 4CC  C18  N14  single    1.461  0.020  1.461
 4CC  C21  C26  aromatic  1.382  0.020  1.382
 4CC  C21  C17  aromatic  1.394  0.020  1.394
 4CC  C26  C30  aromatic  1.390  0.020  1.390
 4CC  O15  C12  double    1.218  0.020  1.218
 4CC  N14  C17  single    1.417  0.020  1.417
 4CC  N14  C12  single    1.372  0.020  1.372
 4CC  C17  N22  aromatic  1.320  0.020  1.320
 4CC  C12  C10  single    1.489  0.020  1.489
 4CC  C30  C27  aromatic  1.383  0.020  1.383
 4CC  N22  C27  aromatic  1.329  0.020  1.329
 4CC  C5   C10  aromatic  1.387  0.020  1.387
 4CC  C5   C2   aromatic  1.390  0.020  1.390
 4CC  C10  C9   aromatic  1.408  0.020  1.408
 4CC  C2   N6   aromatic  1.372  0.020  1.372
 4CC  C2   C1   aromatic  1.405  0.020  1.405
 4CC  C9   C4   aromatic  1.381  0.020  1.381
 4CC  N6   C7   aromatic  1.304  0.020  1.304
 4CC  C20  C25  aromatic  1.377  0.020  1.377
 4CC  C20  C16  aromatic  1.405  0.020  1.405
 4CC  C25  C29  aromatic  1.398  0.020  1.398
 4CC  C1   C4   aromatic  1.391  0.020  1.391
 4CC  C1   N3   aromatic  1.367  0.020  1.367
 4CC  N13  C16  single    1.374  0.020  1.374
 4CC  N13  C11  single    1.445  0.020  1.445
 4CC  C16  C19  aromatic  1.399  0.020  1.399
 4CC  C7   N3   aromatic  1.365  0.020  1.365
 4CC  C7   C11  single    1.491  0.020  1.491
 4CC  N35  C33  double    1.280  0.020  1.280
 4CC  C29  C33  single    1.483  0.020  1.483
 4CC  C29  C24  aromatic  1.392  0.020  1.392
 4CC  C33  N34  single    1.369  0.020  1.369
 4CC  N3   C8   single    1.447  0.020  1.447
 4CC  C19  C24  aromatic  1.387  0.020  1.387
 4CC  C4   H1   single    0.930  0.020  1.080
 4CC  C5   H2   single    0.930  0.020  1.080
 4CC  C8   H3   single    0.970  0.020  1.090
 4CC  C8   H4   single    0.970  0.020  1.090
 4CC  C8   H5   single    0.970  0.020  1.090
 4CC  C20  H6   single    0.930  0.020  1.080
 4CC  C21  H7   single    0.930  0.020  1.080
 4CC  C24  H8   single    0.930  0.020  1.080
 4CC  C26  H9   single    0.930  0.020  1.080
 4CC  C9   H10  single    0.930  0.020  1.080
 4CC  C11  H11  single    0.970  0.020  1.090
 4CC  C11  H12  single    0.970  0.020  1.090
 4CC  N13  H13  single    0.890  0.020  1.040
 4CC  C18  H14  single    0.970  0.020  1.090
 4CC  C18  H15  single    0.970  0.020  1.090
 4CC  C19  H16  single    0.930  0.020  1.080
 4CC  C23  H17  single    0.970  0.020  1.090
 4CC  C23  H18  single    0.970  0.020  1.090
 4CC  C25  H19  single    0.930  0.020  1.080
 4CC  C27  H20  single    0.930  0.020  1.080
 4CC  C30  H21  single    0.930  0.020  1.080
 4CC  O32  H22  single    0.850  0.020  0.980
 4CC  N34  H23  single    0.890  0.020  1.040
 4CC  N34  H24  single    0.890  0.020  1.040
 4CC  N35  H25  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
 4CC  C1   N3   C8   126.28  3.000
 4CC  C8   N3   C7   127.06  3.000
 4CC  C1   N3   C7   106.52  3.000
 4CC  H1   C4   C9   120.66  3.000
 4CC  H1   C4   C1   122.55  3.000
 4CC  C9   C4   C1   116.79  3.000
 4CC  H2   C5   C2   120.60  3.000
 4CC  H2   C5   C10  121.30  3.000
 4CC  C2   C5   C10  118.10  3.000
 4CC  C11  C7   N6   124.10  3.000
 4CC  C11  C7   N3   122.59  3.000
 4CC  N6   C7   N3   113.31  3.000
 4CC  H5   C8   H4   108.24  3.000
 4CC  H5   C8   H3   109.43  3.000
 4CC  H4   C8   H3   108.89  3.000
 4CC  H5   C8   N3   109.79  3.000
 4CC  H4   C8   N3   109.37  3.000
 4CC  H3   C8   N3   111.07  3.000
 4CC  C12  C10  C9   121.01  3.000
 4CC  C9   C10  C5   120.77  3.000
 4CC  C12  C10  C5   117.96  3.000
 4CC  N22  C17  N14  116.75  3.000
 4CC  N22  C17  C21  122.88  3.000
 4CC  N14  C17  C21  120.31  3.000
 4CC  H6   C20  C25  119.67  3.000
 4CC  H6   C20  C16  119.39  3.000
 4CC  C25  C20  C16  120.94  3.000
 4CC  H7   C21  C26  120.77  3.000
 4CC  H7   C21  C17  121.09  3.000
 4CC  C26  C21  C17  118.13  3.000
 4CC  H8   C24  C29  120.51  3.000
 4CC  H8   C24  C19  117.74  3.000
 4CC  C29  C24  C19  121.72  3.000
 4CC  H9   C26  C30  120.67  3.000
 4CC  H9   C26  C21  120.05  3.000
 4CC  C30  C26  C21  119.28  3.000
 4CC  O32  C28  O31  123.33  3.000
 4CC  O32  C28  C23  111.78  3.000
 4CC  O31  C28  C23  124.89  3.000
 4CC  C2   C1   C4   122.22  3.000
 4CC  C4   C1   N3   132.51  3.000
 4CC  C2   C1   N3   105.26  3.000
 4CC  N6   C2   C1   109.81  3.000
 4CC  C1   C2   C5   120.24  3.000
 4CC  N6   C2   C5   129.94  3.000
 4CC  C2   N6   C7   105.10  3.000
 4CC  H10  C9   C10  119.63  3.000
 4CC  H10  C9   C4   118.48  3.000
 4CC  C10  C9   C4   121.87  3.000
 4CC  H12  C11  H11  107.08  3.000
 4CC  H12  C11  N13  109.43  3.000
 4CC  H11  C11  N13  113.05  3.000
 4CC  H12  C11  C7   109.19  3.000
 4CC  H11  C11  C7   107.79  3.000
 4CC  N13  C11  C7   110.18  3.000
 4CC  O15  C12  N14  121.68  3.000
 4CC  N14  C12  C10  118.09  3.000
 4CC  O15  C12  C10  120.22  3.000
 4CC  H13  N13  C16  114.54  3.000
 4CC  H13  N13  C11  114.64  3.000
 4CC  C16  N13  C11  121.59  3.000
 4CC  C18  N14  C12  123.42  3.000
 4CC  C12  N14  C17  118.17  3.000
 4CC  C18  N14  C17  116.47  3.000
 4CC  C19  C16  N13  122.93  3.000
 4CC  C19  C16  C20  117.92  3.000
 4CC  N13  C16  C20  119.14  3.000
 4CC  H15  C18  H14  106.74  3.000
 4CC  H15  C18  C23  110.19  3.000
 4CC  H14  C18  C23  110.81  3.000
 4CC  H15  C18  N14  108.55  3.000
 4CC  H14  C18  N14  108.96  3.000
 4CC  C23  C18  N14  111.45  3.000
 4CC  H16  C19  C16  121.04  3.000
 4CC  H16  C19  C24  118.50  3.000
 4CC  C16  C19  C24  120.45  3.000
 4CC  C27  N22  C17  118.58  3.000
 4CC  H18  C23  H17  105.60  3.000
 4CC  H18  C23  C18  110.89  3.000
 4CC  H17  C23  C18  111.06  3.000
 4CC  H18  C23  C28  108.10  3.000
 4CC  H17  C23  C28  108.63  3.000
 4CC  C18  C23  C28  112.30  3.000
 4CC  H19  C25  C29  119.25  3.000
 4CC  H19  C25  C20  119.35  3.000
 4CC  C29  C25  C20  121.39  3.000
 4CC  H20  C27  C30  120.51  3.000
 4CC  H20  C27  N22  116.26  3.000
 4CC  C30  C27  N22  123.23  3.000
 4CC  C33  C29  C25  119.84  3.000
 4CC  C33  C29  C24  122.58  3.000
 4CC  C25  C29  C24  117.57  3.000
 4CC  H21  C30  C27  120.55  3.000
 4CC  H21  C30  C26  121.56  3.000
 4CC  C27  C30  C26  117.88  3.000
 4CC  H22  O32  C28  110.01  3.000
 4CC  N35  C33  N34  125.46  3.000
 4CC  N34  C33  C29  115.46  3.000
 4CC  N35  C33  C29  119.03  3.000
 4CC  H24  N34  H23  113.01  3.000
 4CC  H24  N34  C33  116.80  3.000
 4CC  H23  N34  C33  117.98  3.000
 4CC  H25  N35  C33  111.05  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
 4CC  CONST_01  C5   C2   C1   N3    180.00   0.0  0
 4CC  CONST_02  N6   C2   C1   N3      0.00   0.0  0
 4CC  CONST_03  C9   C4   C1   N3    180.00   0.0  0
 4CC  CONST_04  C2   N6   C7   N3      0.00   0.0  0
 4CC  CONST_05  C5   C10  C9   C4      0.00   0.0  0
 4CC  CONST_06  C5   C2   C1   C4      0.00   0.0  0
 4CC  CONST_07  N6   C2   C1   C4    180.00   0.0  0
 4CC  CONST_08  C7   N3   C1   C4    180.00   0.0  0
 4CC  CONST_09  C7   N6   C2   C5    180.00   0.0  0
 4CC  CONST_10  C1   C2   N6   C7      0.00   0.0  0
 4CC  CONST_11  C2   C1   N3   C7      0.00   0.0  0
 4CC  CONST_12  N6   C2   C5   C10   180.00   0.0  0
 4CC  CONST_13  C1   C2   C5   C10     0.00   0.0  0
 4CC  CONST_14  C1   C4   C9   C10     0.00   0.0  0
 4CC  CONST_15  C30  C26  C21  C17     0.00   0.0  0
 4CC  CONST_16  C30  C27  N22  C17     0.00   0.0  0
 4CC  CONST_17  C24  C29  C25  C20     0.00   0.0  0
 4CC  CONST_18  C24  C19  C16  C20     0.00   0.0  0
 4CC  CONST_19  C27  C30  C26  C21     0.00   0.0  0
 4CC  CONST_20  C27  N22  C17  C21     0.00   0.0  0
 4CC  CONST_21  N22  C17  C21  C26     0.00   0.0  0
 4CC  CONST_22  N22  C27  C30  C26     0.00   0.0  0
 4CC  CONST_23  N6   C7   N3   C1      0.00   0.0  0
 4CC  CONST_24  C9   C10  C5   C2      0.00   0.0  0
 4CC  CONST_25  C9   C4   C1   C2      0.00   0.0  0
 4CC  CONST_26  C29  C25  C20  C16     0.00   0.0  0
 4CC  CONST_27  C29  C24  C19  C16     0.00   0.0  0
 4CC  CONST_28  C25  C20  C16  C19     0.00   0.0  0
 4CC  CONST_29  C25  C29  C24  C19     0.00   0.0  0
 4CC  CONST_30  C12  C10  C9   C4    180.00   0.0  0
 4CC  CONST_31  C8   N3   C1   C4      0.00   0.0  0
 4CC  CONST_32  C2   C1   N3   C8    180.00   0.0  0
 4CC  CONST_33  N6   C7   N3   C8    180.00   0.0  0
 4CC  CONST_34  C33  C29  C25  C20   180.00   0.0  0
 4CC  CONST_35  N13  C16  C19  C24   180.00   0.0  0
 4CC  CONST_36  N14  C17  C21  C26   180.00   0.0  0
 4CC  CONST_37  C11  C7   N3   C1    180.00   0.0  0
 4CC  CONST_38  C12  C10  C5   C2    180.00   0.0  0
 4CC  CONST_39  C11  C7   N6   C2    180.00   0.0  0
 4CC  CONST_40  C25  C20  C16  N13   180.00   0.0  0
 4CC  CONST_41  C27  N22  C17  N14   180.00   0.0  0
 4CC  CONST_42  C33  C29  C24  C19   180.00   0.0  0
 4CC  CONST_43  H1   C4   C1   N3      0.00   0.0  0
 4CC  CONST_44  H10  C9   C10  C5    180.00   0.0  0
 4CC  CONST_45  H9   C26  C21  C17   180.00   0.0  0
 4CC  CONST_46  H20  C27  N22  C17   180.00   0.0  0
 4CC  CONST_47  H16  C19  C16  C20   180.00   0.0  0
 4CC  CONST_48  H21  C30  C26  C21   180.00   0.0  0
 4CC  CONST_49  H19  C25  C29  C24   180.00   0.0  0
 4CC  CONST_50  H2   C5   C2   C1    180.00   0.0  0
 4CC  CONST_51  H8   C24  C19  C16   180.00   0.0  0
 4CC  CONST_52  H6   C20  C16  C19   180.00   0.0  0
 4CC  CONST_53  H7   C21  C17  N22   180.00   0.0  0
 4CC  CONST_54  C17  N14  C12  C10   180.00   0.0  0
 4CC  CONST_55  C11  N13  C16  C20   180.00   0.0  0
 4CC  CONST_58  C19  C16  N13  C11     0.00   0.0  0
 4CC  CONST_63  O15  C12  N14  C17     0.00   0.0  0
 4CC  CONST_64  H25  N35  C33  C29   180.00   0.0  0
 4CC  CONST_66  H24  N34  C33  C29   180.00   0.0  0
 4CC  CONST_68  H22  O32  C28  C23   180.00   0.0  0
 4CC  Var_01    N13  C11  C7   N3     66.25  30.0  2
 4CC  Var_02    O15  C12  C10  C5     41.14  30.0  2
 4CC  Var_03    C16  N13  C11  C7   -174.82  30.0  1
 4CC  Var_04    N35  C33  C29  C24  -157.47  30.0  2
 4CC  Var_05    H3   C8   N3   C7     82.33  30.0  2
 4CC  Var_06    C23  C18  N14  C17    68.20  30.0  2
 4CC  Var_07    N14  C18  C23  C28  -179.95  30.0  3
 4CC  Var_08    O31  C28  C23  C18     2.63  30.0  2

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
 4CC  plan-1  C20  0.020
 4CC  plan-1  C24  0.020
 4CC  plan-1  N13  0.020
 4CC  plan-1  C16  0.020
 4CC  plan-1  C19  0.020
 4CC  plan-1  C25  0.020
 4CC  plan-1  C29  0.020
 4CC  plan-1  C33  0.020
 4CC  plan-1  H6   0.020
 4CC  plan-1  H8   0.020
 4CC  plan-1  H16  0.020
 4CC  plan-1  H19  0.020
 4CC  plan-2  C28  0.020
 4CC  plan-2  C23  0.020
 4CC  plan-2  O31  0.020
 4CC  plan-2  O32  0.020
 4CC  plan-2  H22  0.020
 4CC  plan-3  C17  0.020
 4CC  plan-3  C21  0.020
 4CC  plan-3  C26  0.020
 4CC  plan-3  N14  0.020
 4CC  plan-3  N22  0.020
 4CC  plan-3  C27  0.020
 4CC  plan-3  C30  0.020
 4CC  plan-3  H7   0.020
 4CC  plan-3  H9   0.020
 4CC  plan-3  H20  0.020
 4CC  plan-3  H21  0.020
 4CC  plan-4  N3   0.020
 4CC  plan-4  C4   0.020
 4CC  plan-4  C5   0.020
 4CC  plan-4  C7   0.020
 4CC  plan-4  C8   0.020
 4CC  plan-4  C10  0.020
 4CC  plan-4  C1   0.020
 4CC  plan-4  C2   0.020
 4CC  plan-4  N6   0.020
 4CC  plan-4  C9   0.020
 4CC  plan-4  C11  0.020
 4CC  plan-4  C12  0.020
 4CC  plan-4  H1   0.020
 4CC  plan-4  H2   0.020
 4CC  plan-4  H10  0.020
 4CC  plan-5  C10  0.020
 4CC  plan-5  C17  0.020
 4CC  plan-5  C12  0.020
 4CC  plan-5  N14  0.020
 4CC  plan-5  O15  0.020
 4CC  plan-5  C18  0.020
 4CC  plan-6  C11  0.020
 4CC  plan-6  N13  0.020
 4CC  plan-6  C16  0.020
 4CC  plan-6  H13  0.020
 4CC  plan-7  C29  0.020
 4CC  plan-7  C33  0.020
 4CC  plan-7  N34  0.020
 4CC  plan-7  N35  0.020
 4CC  plan-7  H23  0.020
 4CC  plan-7  H24  0.020
 4CC  plan-7  H25  0.020

