# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:12:37 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6
#
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
 6S1  6S1  3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine  ligand  57  33  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6S1
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
 6S1  C5   C  CR6   0   0.172   2.2573  -2.3735  -0.1483
 6S1  C8   C  CR6   0   0.231   0.7204  -0.0347  -0.2014
 6S1  C3   C  C     0  -0.475   4.3240  -4.8158   1.2355
 6S1  C6   C  CR16  0  -0.320   1.3395  -2.1384  -1.1701
 6S1  C1   C  C     0   0.032   3.0810  -3.6395  -0.1039
 6S1  C17  C  CR56  0   0.137  -1.7467   2.5529  -0.0180
 6S1  C14  C  CR16  0  -0.053   4.3855   3.6401  -0.4762
 6S1  C9   C  CR16  0  -0.229   1.6046  -0.2588   0.8445
 6S1  C4   C  C     0  -0.425   2.8073  -4.5979   1.0867
 6S1  C13  C  CR6   0   0.434   2.2723   4.0107   0.3382
 6S1  C7   C  CR16  0  -0.233   0.5797  -0.9781  -1.2058
 6S1  C2   C  C     0  -0.425   4.5491  -3.5332   0.4124
 6S1  C18  C  CR56  0   0.433  -1.4208   1.1952  -0.1202
 6S1  N1   N  NH2   0  -0.810   2.9574  -4.3651  -1.3553
 6S1  C10  C  CR16  0  -0.340   2.3681  -1.4130   0.8592
 6S1  N2   N  NR5   0  -0.649  -0.0507   1.1537  -0.2338
 6S1  N6   N  N     0  -0.445  -2.2465   0.1776  -0.0875
 6S1  C21  C  CR6   0   0.219  -3.5371   0.4857   0.0441
 6S1  C22  C  CR6   0   0.065  -4.4821  -0.6512   0.0707
 6S1  C23  C  CR16  0  -0.289  -4.1038  -1.8831  -0.4692
 6S1  C24  C  CR16  0  -0.239  -4.9755  -2.9606  -0.4562
 6S1  C25  C  CR16  0  -0.264  -6.2407  -2.8320   0.1031
 6S1  C26  C  CR16  0  -0.237  -6.6247  -1.6151   0.6500
 6S1  C27  C  CR16  0  -0.325  -5.7543  -0.5349   0.6337
 6S1  C20  C  CR16  0  -0.345  -3.9848   1.8169   0.1342
 6S1  C19  C  CR16  0  -0.225  -3.0913   2.8739   0.1099
 6S1  N5   N  N     0  -0.514  -0.6113   3.3096  -0.0741
 6S1  C11  C  CR5   0   0.505   0.3798   2.4617  -0.2068
 6S1  C12  C  CR6   0  -0.157   1.7787   2.8555  -0.3292
 6S1  C16  C  CR16  0  -0.165   2.6728   2.1407  -1.1169
 6S1  C15  C  CR16  0  -0.357   3.9994   2.5278  -1.2044
 6S1  N4   N  N     0  -0.454   3.5582   4.3618   0.2628
 6S1  H1   H  H     0   0.237   4.7219  -4.8257   2.2494
 6S1  H2   H  H     0   0.232   4.6719  -5.7143   0.7256
 6S1  H3   H  HCR6  0   0.259   1.2160  -2.8712  -1.9546
 6S1  H4   H  HCR6  0   0.264   5.4174   3.9741  -0.4968
 6S1  H5   H  HCR6  0   0.271   1.7011   0.4679   1.6407
 6S1  H6   H  H     0   0.241   2.1743  -5.4589   0.8642
 6S1  H7   H  H     0   0.240   2.3875  -4.0703   1.9435
 6S1  H8   H  HCR6  0   0.265  -0.1135  -0.8072  -2.0187
 6S1  H9   H  H     0   0.227   4.7239  -2.6712   1.0566
 6S1  H10  H  H     0   0.240   5.3193  -3.5465  -0.3606
 6S1  H11  H  HNH2  0   0.345   3.4694  -3.8799  -2.0840
 6S1  H12  H  HNH2  0   0.354   3.3981  -5.2735  -1.2719
 6S1  H14  H  HCR6  0   0.251   3.0538  -1.5618   1.6831
 6S1  H15  H  HCR6  0   0.255  -3.1199  -1.9918  -0.9062
 6S1  H16  H  HCR6  0   0.258  -4.6653  -3.9044  -0.8858
 6S1  H17  H  HCR6  0   0.259  -6.9204  -3.6738   0.1166
 6S1  H18  H  HCR6  0   0.259  -7.6035  -1.5054   1.0986
 6S1  H19  H  HCR6  0   0.253  -6.0735   0.3966   1.0831
 6S1  H20  H  HCR6  0   0.269  -5.0423   2.0256   0.2084
 6S1  H21  H  HCR6  0   0.273  -3.4316   3.8985   0.1820
 6S1  H22  H  HCR6  0   0.277   2.3344   1.2821  -1.6806
 6S1  H23  H  HCR6  0   0.265   4.7062   1.9865  -1.8160
 6S1  H24  H  HNH2  0   0.386   1.8743   5.6603   1.4210
 6S1  H25  H  HNH2  0   0.407   0.4868   4.7557   0.9680
 6S1  N3   N  NH2   0  -0.839   1.4836   4.7851   1.1152

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
 6S1  C26  C25  aromatic  1.388  0.020  1.388
 6S1  C26  C27  aromatic  1.387  0.020  1.387
 6S1  C25  C24  aromatic  1.389  0.020  1.389
 6S1  C27  C22  aromatic  1.396  0.020  1.396
 6S1  C24  C23  aromatic  1.386  0.020  1.386
 6S1  C22  C23  aromatic  1.397  0.020  1.397
 6S1  C22  C21  single    1.479  0.020  1.479
 6S1  C21  C20  aromatic  1.407  0.020  1.407
 6S1  C21  N6   aromatic  1.333  0.020  1.333
 6S1  C20  C19  aromatic  1.384  0.020  1.384
 6S1  N6   C18  aromatic  1.311  0.020  1.311
 6S1  C19  C17  aromatic  1.388  0.020  1.388
 6S1  C18  C17  aromatic  1.400  0.020  1.400
 6S1  C18  N2   aromatic  1.375  0.020  1.375
 6S1  C3   C4   single    1.539  0.020  1.539
 6S1  C3   C2   single    1.541  0.020  1.541
 6S1  C17  N5   aromatic  1.366  0.020  1.366
 6S1  C4   C1   single    1.553  0.020  1.553
 6S1  C9   C10  aromatic  1.384  0.020  1.384
 6S1  C9   C8   aromatic  1.388  0.020  1.388
 6S1  C10  C5   aromatic  1.396  0.020  1.396
 6S1  N2   C8   single    1.417  0.020  1.417
 6S1  N2   C11  aromatic  1.377  0.020  1.377
 6S1  C2   C1   single    1.560  0.020  1.560
 6S1  N5   C11  aromatic  1.311  0.020  1.311
 6S1  C8   C7   aromatic  1.385  0.020  1.385
 6S1  C5   C1   single    1.511  0.020  1.511
 6S1  C5   C6   aromatic  1.393  0.020  1.393
 6S1  C7   C6   aromatic  1.387  0.020  1.387
 6S1  C1   N1   single    1.452  0.020  1.452
 6S1  C11  C12  single    1.458  0.020  1.458
 6S1  N3   C13  single    1.351  0.020  1.351
 6S1  C12  C13  aromatic  1.423  0.020  1.423
 6S1  C12  C16  aromatic  1.390  0.020  1.390
 6S1  C13  N4   aromatic  1.335  0.020  1.335
 6S1  C16  C15  aromatic  1.385  0.020  1.385
 6S1  N4   C14  aromatic  1.323  0.020  1.323
 6S1  C15  C14  aromatic  1.384  0.020  1.384
 6S1  C3   H1   single    0.970  0.020  1.090
 6S1  C3   H2   single    0.970  0.020  1.090
 6S1  C6   H3   single    0.930  0.020  1.080
 6S1  C14  H4   single    0.930  0.020  1.080
 6S1  C9   H5   single    0.930  0.020  1.080
 6S1  C4   H6   single    0.970  0.020  1.090
 6S1  C4   H7   single    0.970  0.020  1.090
 6S1  C7   H8   single    0.930  0.020  1.080
 6S1  C2   H9   single    0.970  0.020  1.090
 6S1  C2   H10  single    0.970  0.020  1.090
 6S1  N1   H11  single    0.890  0.020  1.040
 6S1  N1   H12  single    0.890  0.020  1.040
 6S1  C10  H14  single    0.930  0.020  1.080
 6S1  C23  H15  single    0.930  0.020  1.080
 6S1  C24  H16  single    0.930  0.020  1.080
 6S1  C25  H17  single    0.930  0.020  1.080
 6S1  C26  H18  single    0.930  0.020  1.080
 6S1  C27  H19  single    0.930  0.020  1.080
 6S1  C20  H20  single    0.930  0.020  1.080
 6S1  C19  H21  single    0.930  0.020  1.080
 6S1  C16  H22  single    0.930  0.020  1.080
 6S1  C15  H23  single    0.930  0.020  1.080
 6S1  N3   H24  single    0.890  0.020  1.040
 6S1  N3   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
 6S1  C10  C5   C1   120.79  3.000
 6S1  C1   C5   C6   121.46  3.000
 6S1  C10  C5   C6   117.72  3.000
 6S1  N2   C8   C7   119.96  3.000
 6S1  C7   C8   C9   120.08  3.000
 6S1  N2   C8   C9   119.96  3.000
 6S1  H2   C3   H1   108.14  3.000
 6S1  H2   C3   C2   112.93  3.000
 6S1  H1   C3   C2   116.84  3.000
 6S1  H2   C3   C4   112.70  3.000
 6S1  H1   C3   C4   116.82  3.000
 6S1  C2   C3   C4    88.54  3.000
 6S1  H3   C6   C7   119.07  3.000
 6S1  H3   C6   C5   119.55  3.000
 6S1  C7   C6   C5   121.38  3.000
 6S1  N1   C1   C2   113.55  3.000
 6S1  N1   C1   C4   109.72  3.000
 6S1  C2   C1   C4    87.37  3.000
 6S1  N1   C1   C5   110.31  3.000
 6S1  C2   C1   C5   117.76  3.000
 6S1  C4   C1   C5   116.33  3.000
 6S1  N5   C17  C19  132.92  3.000
 6S1  N5   C17  C18  109.93  3.000
 6S1  C19  C17  C18  117.15  3.000
 6S1  H4   C14  N4   115.93  3.000
 6S1  H4   C14  C15  120.18  3.000
 6S1  N4   C14  C15  123.89  3.000
 6S1  H5   C9   C10  120.20  3.000
 6S1  H5   C9   C8   120.18  3.000
 6S1  C10  C9   C8   119.61  3.000
 6S1  H7   C4   H6   108.58  3.000
 6S1  H7   C4   C1   111.83  3.000
 6S1  H6   C4   C1   115.65  3.000
 6S1  H7   C4   C3   111.83  3.000
 6S1  H6   C4   C3   118.64  3.000
 6S1  C1   C4   C3    89.30  3.000
 6S1  N3   C13  N4   116.36  3.000
 6S1  N4   C13  C12  121.42  3.000
 6S1  N3   C13  C12  122.19  3.000
 6S1  H8   C7   C6   120.15  3.000
 6S1  H8   C7   C8   120.15  3.000
 6S1  C6   C7   C8   119.69  3.000
 6S1  H10  C2   H9   108.36  3.000
 6S1  H10  C2   C1   115.40  3.000
 6S1  H9   C2   C1   113.60  3.000
 6S1  H10  C2   C3   118.13  3.000
 6S1  H9   C2   C3   111.46  3.000
 6S1  C1   C2   C3    89.00  3.000
 6S1  N6   C18  N2   127.31  3.000
 6S1  N2   C18  C17  105.49  3.000
 6S1  N6   C18  C17  127.19  3.000
 6S1  H12  N1   H11  105.57  3.000
 6S1  H12  N1   C1   109.89  3.000
 6S1  H11  N1   C1   109.71  3.000
 6S1  H14  C10  C9   118.18  3.000
 6S1  H14  C10  C5   120.33  3.000
 6S1  C9   C10  C5   121.49  3.000
 6S1  C11  N2   C18  106.33  3.000
 6S1  C11  N2   C8   128.75  3.000
 6S1  C18  N2   C8   124.44  3.000
 6S1  C21  N6   C18  115.64  3.000
 6S1  C20  C21  C22  121.52  3.000
 6S1  C20  C21  N6   122.20  3.000
 6S1  C22  C21  N6   116.27  3.000
 6S1  C27  C22  C23  118.42  3.000
 6S1  C23  C22  C21  119.86  3.000
 6S1  C27  C22  C21  121.71  3.000
 6S1  H15  C23  C24  119.83  3.000
 6S1  H15  C23  C22  119.40  3.000
 6S1  C24  C23  C22  120.77  3.000
 6S1  H16  C24  C25  120.10  3.000
 6S1  H16  C24  C23  119.60  3.000
 6S1  C25  C24  C23  120.30  3.000
 6S1  H17  C25  C26  120.22  3.000
 6S1  H17  C25  C24  120.33  3.000
 6S1  C26  C25  C24  119.45  3.000
 6S1  H18  C26  C27  119.56  3.000
 6S1  H18  C26  C25  120.15  3.000
 6S1  C27  C26  C25  120.29  3.000
 6S1  H19  C27  C26  118.70  3.000
 6S1  H19  C27  C22  120.52  3.000
 6S1  C26  C27  C22  120.77  3.000
 6S1  H20  C20  C19  119.05  3.000
 6S1  H20  C20  C21  119.90  3.000
 6S1  C19  C20  C21  121.05  3.000
 6S1  H21  C19  C20  121.26  3.000
 6S1  H21  C19  C17  121.98  3.000
 6S1  C20  C19  C17  116.76  3.000
 6S1  C11  N5   C17  105.92  3.000
 6S1  C12  C11  N5   123.99  3.000
 6S1  C12  C11  N2   123.68  3.000
 6S1  N5   C11  N2   112.32  3.000
 6S1  C16  C12  C11  121.73  3.000
 6S1  C16  C12  C13  117.42  3.000
 6S1  C11  C12  C13  120.84  3.000
 6S1  H22  C16  C15  119.26  3.000
 6S1  H22  C16  C12  120.17  3.000
 6S1  C15  C16  C12  120.56  3.000
 6S1  H23  C15  C16  121.51  3.000
 6S1  H23  C15  C14  121.20  3.000
 6S1  C16  C15  C14  117.29  3.000
 6S1  C13  N4   C14  119.35  3.000
 6S1  H25  N3   H24  116.98  3.000
 6S1  H25  N3   C13  118.46  3.000
 6S1  H24  N3   C13  116.54  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
 6S1  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 6S1  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 6S1  CONST_03  N6   C18  N2   C8     0.00   0.0  0
 6S1  CONST_04  C17  C18  N2   C8   180.00   0.0  0
 6S1  CONST_05  N5   C11  N2   C8   180.00   0.0  0
 6S1  CONST_06  C12  C11  N2   C8     0.00   0.0  0
 6S1  CONST_07  C9   C10  C5   C6     0.00   0.0  0
 6S1  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 6S1  CONST_09  N2   C8   C7   C6   180.00   0.0  0
 6S1  CONST_10  C21  C20  C19  C17    0.00   0.0  0
 6S1  CONST_11  C21  N6   C18  C17    0.00   0.0  0
 6S1  CONST_12  C11  N2   C18  C17    0.00   0.0  0
 6S1  CONST_13  N2   C11  N5   C17    0.00   0.0  0
 6S1  CONST_14  C12  C11  N5   C17  180.00   0.0  0
 6S1  CONST_15  C12  C13  N4   C14    0.00   0.0  0
 6S1  CONST_16  C12  C16  C15  C14    0.00   0.0  0
 6S1  CONST_21  C15  C16  C12  C13    0.00   0.0  0
 6S1  CONST_22  C15  C14  N4   C13    0.00   0.0  0
 6S1  CONST_23  C10  C9   C8   C7     0.00   0.0  0
 6S1  CONST_26  C10  C5   C6   C7     0.00   0.0  0
 6S1  CONST_27  C22  C21  N6   C18  180.00   0.0  0
 6S1  CONST_28  C20  C21  N6   C18    0.00   0.0  0
 6S1  CONST_29  C20  C19  C17  C18    0.00   0.0  0
 6S1  CONST_30  C11  N5   C17  C18    0.00   0.0  0
 6S1  CONST_31  N5   C11  N2   C18    0.00   0.0  0
 6S1  CONST_32  C12  C11  N2   C18  180.00   0.0  0
 6S1  CONST_33  N2   C8   C9   C10  180.00   0.0  0
 6S1  CONST_34  C21  N6   C18  N2   180.00   0.0  0
 6S1  CONST_35  C19  C17  C18  N2   180.00   0.0  0
 6S1  CONST_36  N5   C17  C18  N2     0.00   0.0  0
 6S1  CONST_40  C19  C20  C21  N6     0.00   0.0  0
 6S1  CONST_41  C19  C17  C18  N6     0.00   0.0  0
 6S1  CONST_42  N5   C17  C18  N6   180.00   0.0  0
 6S1  CONST_43  C11  N2   C18  N6   180.00   0.0  0
 6S1  CONST_44  C26  C27  C22  C21  180.00   0.0  0
 6S1  CONST_45  C24  C23  C22  C21  180.00   0.0  0
 6S1  CONST_46  C25  C26  C27  C22    0.00   0.0  0
 6S1  CONST_47  C25  C24  C23  C22    0.00   0.0  0
 6S1  CONST_48  C19  C20  C21  C22  180.00   0.0  0
 6S1  CONST_49  C26  C25  C24  C23    0.00   0.0  0
 6S1  CONST_50  C26  C27  C22  C23    0.00   0.0  0
 6S1  CONST_52  C27  C26  C25  C24    0.00   0.0  0
 6S1  CONST_53  C27  C22  C23  C24    0.00   0.0  0
 6S1  CONST_55  N5   C17  C19  C20  180.00   0.0  0
 6S1  CONST_56  C11  N5   C17  C19  180.00   0.0  0
 6S1  CONST_58  N4   C13  C12  C11  180.00   0.0  0
 6S1  CONST_59  C15  C16  C12  C11  180.00   0.0  0
 6S1  CONST_60  N4   C13  C12  C16    0.00   0.0  0
 6S1  CONST_61  N4   C14  C15  C16    0.00   0.0  0
 6S1  CONST_62  C9   C10  C5   C1   180.00   0.0  0
 6S1  CONST_63  C7   C6   C5   C1   180.00   0.0  0
 6S1  CONST_64  N3   C13  N4   C14  180.00   0.0  0
 6S1  CONST_65  N3   C13  C12  C11    0.00   0.0  0
 6S1  CONST_66  N3   C13  C12  C16  180.00   0.0  0
 6S1  CONST_67  H5   C9   C10  C5   180.00   0.0  0
 6S1  CONST_68  H8   C7   C6   C5   180.00   0.0  0
 6S1  CONST_69  H14  C10  C9   C8   180.00   0.0  0
 6S1  CONST_70  H3   C6   C7   C8   180.00   0.0  0
 6S1  CONST_71  H20  C20  C19  C17  180.00   0.0  0
 6S1  CONST_72  H22  C16  C15  C14  180.00   0.0  0
 6S1  CONST_73  H4   C14  N4   C13  180.00   0.0  0
 6S1  CONST_74  H21  C19  C17  C18  180.00   0.0  0
 6S1  CONST_75  H19  C27  C22  C21    0.00   0.0  0
 6S1  CONST_76  H15  C23  C22  C21    0.00   0.0  0
 6S1  CONST_77  H18  C26  C27  C22  180.00   0.0  0
 6S1  CONST_78  H16  C24  C23  C22  180.00   0.0  0
 6S1  CONST_79  H17  C25  C24  C23  180.00   0.0  0
 6S1  CONST_80  H23  C15  C16  C12  180.00   0.0  0
 6S1  CONST_81  H24  N3   C13  C12  180.00   0.0  0
 6S1  Var_01    C2   C3   C4   C1    18.19  30.0  1

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
 6S1  chir_01  C1  C2  C5  C4  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
 6S1  plan-1  C5   0.020
 6S1  plan-1  C8   0.020
 6S1  plan-1  C6   0.020
 6S1  plan-1  C1   0.020
 6S1  plan-1  C9   0.020
 6S1  plan-1  C7   0.020
 6S1  plan-1  C10  0.020
 6S1  plan-1  N2   0.020
 6S1  plan-1  H3   0.020
 6S1  plan-1  H5   0.020
 6S1  plan-1  H8   0.020
 6S1  plan-1  H14  0.020
 6S1  plan-2  C21  0.020
 6S1  plan-2  C22  0.020
 6S1  plan-2  C23  0.020
 6S1  plan-2  C24  0.020
 6S1  plan-2  C25  0.020
 6S1  plan-2  C26  0.020
 6S1  plan-2  C27  0.020
 6S1  plan-2  H15  0.020
 6S1  plan-2  H16  0.020
 6S1  plan-2  H17  0.020
 6S1  plan-2  H18  0.020
 6S1  plan-2  H19  0.020
 6S1  plan-3  C14  0.020
 6S1  plan-3  C13  0.020
 6S1  plan-3  C11  0.020
 6S1  plan-3  C12  0.020
 6S1  plan-3  C16  0.020
 6S1  plan-3  C15  0.020
 6S1  plan-3  N4   0.020
 6S1  plan-3  H4   0.020
 6S1  plan-3  H22  0.020
 6S1  plan-3  H23  0.020
 6S1  plan-3  N3   0.020
 6S1  plan-4  C8   0.020
 6S1  plan-4  C17  0.020
 6S1  plan-4  C18  0.020
 6S1  plan-4  N2   0.020
 6S1  plan-4  N6   0.020
 6S1  plan-4  C21  0.020
 6S1  plan-4  C22  0.020
 6S1  plan-4  C20  0.020
 6S1  plan-4  C19  0.020
 6S1  plan-4  N5   0.020
 6S1  plan-4  C11  0.020
 6S1  plan-4  C12  0.020
 6S1  plan-4  H20  0.020
 6S1  plan-4  H21  0.020
 6S1  plan-5  C13  0.020
 6S1  plan-5  H24  0.020
 6S1  plan-5  H25  0.020
 6S1  plan-5  N3   0.020

