# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 08:05:32 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cnn2c(Nc3ccc(cc3)[S](=O)(=O)N(C)C)cc(N[C@H]4CC[C@H](N)CC4)nc12
#
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
 CT9  CT9  4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide  ligand  66  33  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CT9
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
 CT9  N8    N  NH2   0  -0.805  -3.2279   1.0963  -7.5862
 CT9  C61   C  CH3   0  -0.540  -1.7061  -2.1590   6.1122
 CT9  S1    S  S     0   1.369  -0.0231  -0.1287   6.2486
 CT9  N6    N  N     0  -0.536  -1.4246  -0.8703   6.7347
 CT9  C62   C  CH3   0  -0.539  -2.5985  -0.0116   6.8424
 CT9  O2    O  OS    0  -0.657   1.0305  -1.1280   6.3266
 CT9  C4    C  CH1   0  -0.054  -2.2210   0.1320  -7.1655
 CT9  C5    C  CH2   0  -0.451  -2.8711  -0.9560  -6.3171
 CT9  C6    C  CH2   0  -0.465  -1.8381  -1.9472  -5.7856
 CT9  C3    C  CH2   0  -0.436  -1.1273   0.8332  -6.3673
 CT9  C2    C  CH2   0  -0.447  -0.0843  -0.1583  -5.8684
 CT9  C1    C  CH1   0  -0.082  -0.7134  -1.2618  -5.0113
 CT9  N7    N  NH1   0  -0.690  -1.2428  -0.7480  -3.7609
 CT9  C7    C  CR6   0   0.555  -0.4849  -0.3282  -2.7318
 CT9  C8    C  CR16  0  -0.527  -1.1427   0.2421  -1.5926
 CT9  N1    N  N     0  -0.511   0.8206  -0.4838  -2.7887
 CT9  C10   C  CR56  0   0.552   1.5380  -0.0489  -1.7438
 CT9  C11   C  CR5   0  -0.178   2.9054  -0.0073  -1.5152
 CT9  C20   C  CH1   0  -0.331   3.9919  -0.5195  -2.4083
 CT9  C21   C  CH3   0  -0.644   4.9527   0.5972  -2.8187
 CT9  C22   C  CH3   0  -0.641   4.7490  -1.6751  -1.7527
 CT9  C12   C  CR15  0  -0.057   3.0181   0.6293  -0.2701
 CT9  N2    N  N     0  -0.440   0.9569   0.5376  -0.6340
 CT9  N3    N  N     0  -0.310   1.8559   0.9673   0.2635
 CT9  C9    C  CR6   0   0.637  -0.3980   0.6754  -0.5414
 CT9  N5    N  NH1   0  -0.769  -0.9175   1.3005   0.5645
 CT9  C13   C  CR6   0   0.368  -0.6654   0.9439   1.8827
 CT9  C18   C  CR16  0  -0.322  -1.0761   1.8174   2.8923
 CT9  C17   C  CR16  0  -0.227  -0.8671   1.5034   4.2206
 CT9  C14   C  CR16  0  -0.276  -0.0500  -0.2606   2.2279
 CT9  C15   C  CR16  0  -0.233   0.1645  -0.5736   3.5562
 CT9  C16   C  CR6   0  -0.227  -0.2412   0.3062   4.5536
 CT9  O3    O  OS    0  -0.657   0.0976   1.0962   7.0231
 CT9  HN81  H  HNH2  0   0.340  -2.7975   1.7882  -8.1885
 CT9  HN82  H  HNH2  0   0.340  -3.9192   0.6310  -8.1628
 CT9  H611  H  HCH3  0   0.269  -2.5109  -2.6294   6.6741
 CT9  H612  H  HCH3  0   0.235  -2.0286  -2.0629   5.0700
 CT9  H613  H  HCH3  0   0.268  -0.8404  -2.8128   6.1607
 CT9  H621  H  HCH3  0   0.268  -2.3709   0.8874   7.4071
 CT9  H622  H  HCH3  0   0.234  -3.0093   0.2694   5.8668
 CT9  H623  H  HCH3  0   0.269  -3.3636  -0.5635   7.3852
 CT9  H4    H  HCH1  0   0.187  -1.7341  -0.3659  -8.0220
 CT9  H51   H  HCH2  0   0.238  -3.6183  -1.4952  -6.9064
 CT9  H52   H  HCH2  0   0.212  -3.4213  -0.4772  -5.4982
 CT9  H61   H  HCH2  0   0.238  -1.3870  -2.4798  -6.6274
 CT9  H62   H  HCH2  0   0.245  -2.3177  -2.7041  -5.1600
 CT9  H31   H  HCH2  0   0.230  -0.6461   1.5963  -6.9860
 CT9  H32   H  HCH2  0   0.212  -1.5846   1.3589  -5.5216
 CT9  H21   H  HCH2  0   0.246   0.6973   0.3493  -5.3016
 CT9  H22   H  HCH2  0   0.221   0.4094  -0.6336  -6.7227
 CT9  H1    H  HCH1  0   0.250   0.0547  -2.0014  -4.7722
 CT9  HN7   H  HNH1  0   0.396  -2.2319  -0.5738  -3.7014
 CT9  H8    H  HCR6  0   0.293  -2.2205   0.3148  -1.5495
 CT9  H20   H  HCH1  0   0.235   3.5135  -0.9011  -3.3157
 CT9  H211  H  HCH3  0   0.224   5.7337   0.2171  -3.4799
 CT9  H212  H  HCH3  0   0.228   4.4291   1.3974  -3.3430
 CT9  H213  H  HCH3  0   0.215   5.4432   1.0352  -1.9469
 CT9  H221  H  HCH3  0   0.215   5.2266  -1.3553  -0.8241
 CT9  H222  H  HCH3  0   0.227   4.0794  -2.5025  -1.5151
 CT9  H223  H  HCH3  0   0.223   5.5313  -2.0568  -2.4116
 CT9  H12   H  HCR5  0   0.259   3.9277   0.8651   0.2647
 CT9  HN5   H  HNH1  0   0.419  -1.7831   1.7931   0.4025
 CT9  H18   H  HCR6  0   0.283  -1.5484   2.7556   2.6300
 CT9  H17   H  HCR6  0   0.285  -1.1748   2.2045   4.9848
 CT9  H14   H  HCR6  0   0.283   0.2519  -0.9693   1.4693
 CT9  H15   H  HCR6  0   0.285   0.6470  -1.5087   3.8054

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
 CT9  N8   C4    single    1.456  0.020  1.456
 CT9  N8   HN81  single    0.890  0.020  1.040
 CT9  N8   HN82  single    0.890  0.020  1.040
 CT9  C61  N6    single    1.459  0.020  1.459
 CT9  C61  H611  single    0.970  0.020  1.090
 CT9  C61  H612  single    0.970  0.020  1.090
 CT9  C61  H613  single    0.970  0.020  1.090
 CT9  S1   N6    single    1.658  0.020  1.658
 CT9  S1   O2    double    1.454  0.020  1.454
 CT9  S1   C16   single    1.763  0.020  1.763
 CT9  S1   O3    double    1.454  0.020  1.454
 CT9  N6   C62   single    1.458  0.020  1.458
 CT9  C62  H621  single    0.970  0.020  1.090
 CT9  C62  H622  single    0.970  0.020  1.090
 CT9  C62  H623  single    0.970  0.020  1.090
 CT9  C4   C5    single    1.525  0.020  1.525
 CT9  C4   C3    single    1.525  0.020  1.525
 CT9  C4   H4    single    0.970  0.020  1.090
 CT9  C5   C6    single    1.527  0.020  1.527
 CT9  C5   H51   single    0.970  0.020  1.090
 CT9  C5   H52   single    0.970  0.020  1.090
 CT9  C6   C1    single    1.528  0.020  1.528
 CT9  C6   H61   single    0.970  0.020  1.090
 CT9  C6   H62   single    0.970  0.020  1.090
 CT9  C3   C2    single    1.523  0.020  1.523
 CT9  C3   H31   single    0.970  0.020  1.090
 CT9  C3   H32   single    0.970  0.020  1.090
 CT9  C2   C1    single    1.532  0.020  1.532
 CT9  C2   H21   single    0.970  0.020  1.090
 CT9  C2   H22   single    0.970  0.020  1.090
 CT9  C1   N7    single    1.452  0.020  1.452
 CT9  C1   H1    single    0.970  0.020  1.090
 CT9  N7   C7    single    1.345  0.020  1.345
 CT9  N7   HN7   single    0.860  0.020  1.020
 CT9  C7   C8    aromatic  1.434  0.020  1.434
 CT9  C7   N1    aromatic  1.316  0.020  1.316
 CT9  C8   C9    aromatic  1.359  0.020  1.359
 CT9  C8   H8    single    0.930  0.020  1.080
 CT9  N1   C10   aromatic  1.340  0.020  1.340
 CT9  C10  C11   aromatic  1.387  0.020  1.387
 CT9  C10  N2    aromatic  1.383  0.020  1.383
 CT9  C11  C20   single    1.497  0.020  1.497
 CT9  C11  C12   aromatic  1.403  0.020  1.403
 CT9  C20  C21   single    1.529  0.020  1.529
 CT9  C20  C22   single    1.529  0.020  1.529
 CT9  C20  H20   single    0.970  0.020  1.090
 CT9  C21  H211  single    0.970  0.020  1.090
 CT9  C21  H212  single    0.970  0.020  1.090
 CT9  C21  H213  single    0.970  0.020  1.090
 CT9  C22  H221  single    0.970  0.020  1.090
 CT9  C22  H222  single    0.970  0.020  1.090
 CT9  C22  H223  single    0.970  0.020  1.090
 CT9  C12  N3    aromatic  1.323  0.020  1.323
 CT9  C12  H12   single    0.930  0.020  1.080
 CT9  N2   N3    aromatic  1.341  0.020  1.341
 CT9  N2   C9    aromatic  1.365  0.020  1.365
 CT9  C9   N5    single    1.373  0.020  1.373
 CT9  N5   C13   single    1.389  0.020  1.389
 CT9  N5   HN5   single    0.890  0.020  1.040
 CT9  C13  C18   aromatic  1.397  0.020  1.397
 CT9  C13  C14   aromatic  1.396  0.020  1.396
 CT9  C18  C17   aromatic  1.381  0.020  1.381
 CT9  C18  H18   single    0.930  0.020  1.080
 CT9  C17  C16   aromatic  1.391  0.020  1.391
 CT9  C17  H17   single    0.930  0.020  1.080
 CT9  C14  C15   aromatic  1.381  0.020  1.381
 CT9  C14  H14   single    0.930  0.020  1.080
 CT9  C15  C16   aromatic  1.391  0.020  1.391
 CT9  C15  H15   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
 CT9  HN82  N8   HN81  105.37  3.000
 CT9  HN82  N8   C4    109.39  3.000
 CT9  HN81  N8   C4    109.29  3.000
 CT9  H613  C61  H612  109.27  3.000
 CT9  H613  C61  H611  107.83  3.000
 CT9  H612  C61  H611  108.15  3.000
 CT9  H613  C61  N6    111.04  3.000
 CT9  H612  C61  N6    112.67  3.000
 CT9  H611  C61  N6    107.71  3.000
 CT9  O3    S1   C16   108.33  3.000
 CT9  O3    S1   O2    119.34  3.000
 CT9  C16   S1   O2    108.10  3.000
 CT9  O3    S1   N6    106.90  3.000
 CT9  C16   S1   N6    106.71  3.000
 CT9  O2    S1   N6    106.81  3.000
 CT9  C62   N6   S1    116.01  3.000
 CT9  C62   N6   C61   113.36  3.000
 CT9  S1    N6   C61   115.66  3.000
 CT9  H623  C62  H622  108.10  3.000
 CT9  H623  C62  H621  107.93  3.000
 CT9  H622  C62  H621  109.24  3.000
 CT9  H623  C62  N6    107.71  3.000
 CT9  H622  C62  N6    112.78  3.000
 CT9  H621  C62  N6    110.93  3.000
 CT9  H4    C4   C3    107.29  3.000
 CT9  H4    C4   C5    107.32  3.000
 CT9  C3    C4   C5    110.04  3.000
 CT9  H4    C4   N8    112.30  3.000
 CT9  C3    C4   N8    110.04  3.000
 CT9  C5    C4   N8    109.78  3.000
 CT9  H52   C5   H51   105.95  3.000
 CT9  H52   C5   C6    111.28  3.000
 CT9  H51   C5   C6    109.25  3.000
 CT9  H52   C5   C4    108.53  3.000
 CT9  H51   C5   C4    110.07  3.000
 CT9  C6    C5   C4    111.61  3.000
 CT9  H62   C6   H61   106.52  3.000
 CT9  H62   C6   C1    110.10  3.000
 CT9  H61   C6   C1    107.76  3.000
 CT9  H62   C6   C5    110.60  3.000
 CT9  H61   C6   C5    109.10  3.000
 CT9  C1    C6   C5    112.53  3.000
 CT9  H32   C3   H31   106.58  3.000
 CT9  H32   C3   C2    110.20  3.000
 CT9  H31   C3   C2    109.76  3.000
 CT9  H32   C3   C4    108.98  3.000
 CT9  H31   C3   C4    109.90  3.000
 CT9  C2    C3   C4    111.30  3.000
 CT9  H22   C2   H21   106.52  3.000
 CT9  H22   C2   C1    107.99  3.000
 CT9  H21   C2   C1    109.80  3.000
 CT9  H22   C2   C3    109.61  3.000
 CT9  H21   C2   C3    110.97  3.000
 CT9  C1    C2   C3    111.77  3.000
 CT9  H1    C1   N7    107.90  3.000
 CT9  H1    C1   C2    108.73  3.000
 CT9  N7    C1   C2    112.12  3.000
 CT9  H1    C1   C6    108.95  3.000
 CT9  N7    C1   C6    109.08  3.000
 CT9  C2    C1   C6    109.99  3.000
 CT9  HN7   N7   C7    117.04  3.000
 CT9  HN7   N7   C1    118.08  3.000
 CT9  C7    N7   C1    124.32  3.000
 CT9  N1    C7   C8    122.45  3.000
 CT9  N1    C7   N7    119.27  3.000
 CT9  C8    C7   N7    118.26  3.000
 CT9  H8    C8   C9    119.60  3.000
 CT9  H8    C8   C7    121.05  3.000
 CT9  C9    C8   C7    119.34  3.000
 CT9  C10   N1   C7    117.33  3.000
 CT9  N2    C10  C11   105.62  3.000
 CT9  N2    C10  N1    122.57  3.000
 CT9  C11   C10  N1    131.76  3.000
 CT9  C12   C11  C20   128.80  3.000
 CT9  C12   C11  C10   103.83  3.000
 CT9  C20   C11  C10   127.38  3.000
 CT9  H20   C20  C22   107.96  3.000
 CT9  H20   C20  C21   107.86  3.000
 CT9  C22   C20  C21   110.85  3.000
 CT9  H20   C20  C11   107.26  3.000
 CT9  C22   C20  C11   111.23  3.000
 CT9  C21   C20  C11   111.49  3.000
 CT9  H213  C21  H212  107.77  3.000
 CT9  H213  C21  H211  107.57  3.000
 CT9  H212  C21  H211  107.93  3.000
 CT9  H213  C21  C20   111.15  3.000
 CT9  H212  C21  C20   111.30  3.000
 CT9  H211  C21  C20   110.96  3.000
 CT9  H223  C22  H222  107.83  3.000
 CT9  H223  C22  H221  107.59  3.000
 CT9  H222  C22  H221  107.78  3.000
 CT9  H223  C22  C20   111.11  3.000
 CT9  H222  C22  C20   111.27  3.000
 CT9  H221  C22  C20   111.09  3.000
 CT9  H12   C12  N3    118.94  3.000
 CT9  H12   C12  C11   127.26  3.000
 CT9  N3    C12  C11   113.79  3.000
 CT9  C9    N2   N3    125.99  3.000
 CT9  C9    N2   C10   120.95  3.000
 CT9  N3    N2   C10   113.03  3.000
 CT9  N2    N3   C12   103.72  3.000
 CT9  N5    C9   N2    118.45  3.000
 CT9  N5    C9   C8    124.12  3.000
 CT9  N2    C9   C8    117.34  3.000
 CT9  HN5   N5   C13   115.69  3.000
 CT9  HN5   N5   C9    114.69  3.000
 CT9  C13   N5   C9    125.40  3.000
 CT9  C14   C13  C18   119.37  3.000
 CT9  C14   C13  N5    122.44  3.000
 CT9  C18   C13  N5    118.17  3.000
 CT9  H18   C18  C17   119.75  3.000
 CT9  H18   C18  C13   119.68  3.000
 CT9  C17   C18  C13   120.57  3.000
 CT9  H17   C17  C16   121.10  3.000
 CT9  H17   C17  C18   119.28  3.000
 CT9  C16   C17  C18   119.60  3.000
 CT9  H14   C14  C15   118.87  3.000
 CT9  H14   C14  C13   121.01  3.000
 CT9  C15   C14  C13   120.12  3.000
 CT9  H15   C15  C16   120.80  3.000
 CT9  H15   C15  C14   119.13  3.000
 CT9  C16   C15  C14   120.07  3.000
 CT9  C15   C16  C17   120.26  3.000
 CT9  C15   C16  S1    119.83  3.000
 CT9  C17   C16  S1    119.86  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
 CT9  CONST_01  N2    C9   C8   C7      0.00   0.0  0
 CT9  CONST_02  C11   C10  N1   C7    180.00   0.0  0
 CT9  CONST_03  N2    C10  N1   C7      0.00   0.0  0
 CT9  CONST_04  C10   N1   C7   C8      0.00   0.0  0
 CT9  CONST_05  C10   N2   C9   C8      0.00   0.0  0
 CT9  CONST_06  N3    N2   C9   C8    180.00   0.0  0
 CT9  CONST_07  C9    C8   C7   N1      0.00   0.0  0
 CT9  CONST_08  C12   C11  C10  N1    180.00   0.0  0
 CT9  CONST_09  N3    N2   C10  N1    180.00   0.0  0
 CT9  CONST_10  C9    N2   C10  N1      0.00   0.0  0
 CT9  CONST_11  N3    C12  C11  C10     0.00   0.0  0
 CT9  CONST_12  C12   N3   N2   C10     0.00   0.0  0
 CT9  CONST_13  N3    N2   C10  C11     0.00   0.0  0
 CT9  CONST_14  C9    N2   C10  C11   180.00   0.0  0
 CT9  CONST_15  N2    N3   C12  C11     0.00   0.0  0
 CT9  CONST_16  N2    C10  C11  C12     0.00   0.0  0
 CT9  CONST_17  C9    N2   N3   C12   180.00   0.0  0
 CT9  CONST_18  C16   C17  C18  C13     0.00   0.0  0
 CT9  CONST_19  C16   C15  C14  C13     0.00   0.0  0
 CT9  CONST_20  C15   C14  C13  C18     0.00   0.0  0
 CT9  CONST_21  C15   C16  C17  C18     0.00   0.0  0
 CT9  CONST_22  C14   C13  C18  C17     0.00   0.0  0
 CT9  CONST_23  C14   C15  C16  C17     0.00   0.0  0
 CT9  CONST_24  C18   C17  C16  S1    180.00   0.0  0
 CT9  CONST_25  C14   C15  C16  S1    180.00   0.0  0
 CT9  CONST_26  C9    C8   C7   N7    180.00   0.0  0
 CT9  CONST_27  C10   N1   C7   N7    180.00   0.0  0
 CT9  CONST_28  N5    C9   C8   C7    180.00   0.0  0
 CT9  CONST_29  C20   C11  C10  N1      0.00   0.0  0
 CT9  CONST_30  N5    C9   N2   C10   180.00   0.0  0
 CT9  CONST_31  N2    C10  C11  C20   180.00   0.0  0
 CT9  CONST_32  N3    C12  C11  C20   180.00   0.0  0
 CT9  CONST_33  N5    C9   N2   N3      0.00   0.0  0
 CT9  CONST_34  C17   C18  C13  N5    180.00   0.0  0
 CT9  CONST_35  C15   C14  C13  N5    180.00   0.0  0
 CT9  CONST_36  C8    C7   N7   C1    180.00   0.0  0
 CT9  CONST_37  N1    C7   N7   C1      0.00   0.0  0
 CT9  CONST_38  H8    C8   C7   N1    180.00   0.0  0
 CT9  CONST_39  H12   C12  C11  C10   180.00   0.0  0
 CT9  CONST_40  H17   C17  C18  C13   180.00   0.0  0
 CT9  CONST_41  H15   C15  C14  C13   180.00   0.0  0
 CT9  CONST_42  H14   C14  C13  C18   180.00   0.0  0
 CT9  CONST_43  H18   C18  C13  C14   180.00   0.0  0
 CT9  CONST_44  HN7   N7   C7   C8      0.00   0.0  0
 CT9  Var_01    C1    C6   C5   C4     54.96  30.0  1
 CT9  Var_02    C1    C2   C3   C4    -57.29  30.0  1
 CT9  Var_03    C13   N5   C9   C8    129.23  30.0  2
 CT9  Var_04    C18   C13  N5   C9    168.87  30.0  2
 CT9  Var_05    C17   C16  S1   N6     85.28  30.0  2
 CT9  Var_06    C21   C20  C11  C10   120.44  30.0  2
 CT9  Var_07    C16   S1   N6   C61    66.76  30.0  2
 CT9  Var_08    H211  C21  C20  C11  -179.27  30.0  3
 CT9  Var_09    H221  C22  C20  C11   -61.09  30.0  3
 CT9  Var_10    H621  C62  N6   C61   173.72  30.0  3
 CT9  Var_11    H611  C61  N6   S1    167.31  30.0  3

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
 CT9  chir_01  C4  N8  C5  C3  positiv
 CT9  chir_02  C1  N7  C6  C2  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
 CT9  plan-1  S1   0.020
 CT9  plan-1  N5   0.020
 CT9  plan-1  C13  0.020
 CT9  plan-1  C18  0.020
 CT9  plan-1  C17  0.020
 CT9  plan-1  C14  0.020
 CT9  plan-1  C15  0.020
 CT9  plan-1  C16  0.020
 CT9  plan-1  H18  0.020
 CT9  plan-1  H17  0.020
 CT9  plan-1  H14  0.020
 CT9  plan-1  H15  0.020
 CT9  plan-2  N7   0.020
 CT9  plan-2  C7   0.020
 CT9  plan-2  C8   0.020
 CT9  plan-2  N1   0.020
 CT9  plan-2  C10  0.020
 CT9  plan-2  C11  0.020
 CT9  plan-2  C20  0.020
 CT9  plan-2  C12  0.020
 CT9  plan-2  N2   0.020
 CT9  plan-2  N3   0.020
 CT9  plan-2  C9   0.020
 CT9  plan-2  N5   0.020
 CT9  plan-2  H8   0.020
 CT9  plan-2  H12  0.020
 CT9  plan-3  C1   0.020
 CT9  plan-3  N7   0.020
 CT9  plan-3  C7   0.020
 CT9  plan-3  HN7  0.020

