# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:04:59 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
#
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
 NIL  NIL  4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide  ligand  61  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NIL
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
 NIL  O17   O  O     0  -0.452    0.7608  -0.4644  -0.9868
 NIL  C16   C  C     0   0.533    0.8963   0.7287  -0.7870
 NIL  N14   N  NH1   0  -0.774    2.0804   1.3027  -0.4328
 NIL  C11   C  CR6   0   0.450    3.3203   0.6987  -0.2511
 NIL  C9    C  CR16  0  -0.385    3.6193  -0.6006  -0.6508
 NIL  C8    C  CR6   0   0.439    4.8926  -1.1085  -0.4243
 NIL  N51   N  NR5   0  -0.539    5.1791  -2.4269  -0.8193
 NIL  C56   C  CR15  0  -0.141    4.3234  -3.5046  -0.7868
 NIL  C55   C  CR5   0   0.122    5.0348  -4.5625  -1.2690
 NIL  C58   C  CH3   0  -0.736    4.5914  -5.9735  -1.4327
 NIL  N54   N  N     0  -0.458    6.3011  -4.1517  -1.6043
 NIL  C52   C  CR15  0   0.084    6.3547  -2.8811  -1.3243
 NIL  C6    C  CR16  0  -0.366    5.8785  -0.3488   0.1836
 NIL  C12   C  CR16  0  -0.415    4.3135   1.4800   0.3460
 NIL  C5    C  CR6   0  -0.163    5.5747   0.9556   0.5516
 NIL  C2    C  CT    0   1.062    6.6547   1.7976   1.1618
 NIL  F4    F  F     0  -0.312    7.5129   2.2359   0.2303
 NIL  F3    F  F     0  -0.300    6.1741   2.8743   1.7877
 NIL  F1    F  F     0  -0.308    7.3756   1.1096   2.0545
 NIL  C18   C  CR6   0  -0.037   -0.2468   1.6816  -0.8906
 NIL  C25   C  CR16  0  -0.309   -0.0804   3.0149  -1.2415
 NIL  C23   C  CR16  0  -0.288   -1.1968   3.8330  -1.3228
 NIL  C22   C  CR6   0   0.038   -2.4744   3.3644  -1.0577
 NIL  C27   C  CH3   0  -0.773   -3.6469   4.2963  -1.1380
 NIL  C21   C  CR6   0   0.342   -2.6376   2.0057  -0.7127
 NIL  C19   C  CR16  0  -0.336   -1.5204   1.1767  -0.6451
 NIL  N31   N  NH1   0  -0.784   -3.9334   1.5804  -0.4481
 NIL  C33   C  CR6   0   0.613   -4.4446   0.3578  -0.1270
 NIL  N40   N  N     0  -0.467   -3.6592  -0.7110  -0.0723
 NIL  C38   C  CR16  0   0.014   -4.2556  -1.8540   0.2406
 NIL  C36   C  CR16  0  -0.400   -5.6064  -1.9581   0.5018
 NIL  C35   C  CR6   0   0.301   -6.3423  -0.7743   0.4265
 NIL  N34   N  N     0  -0.497   -5.7576   0.3701   0.1099
 NIL  C41   C  CR6   0  -0.045   -7.7950  -0.7243   0.6783
 NIL  C49   C  CR16  0  -0.160   -8.5603   0.3531   0.2364
 NIL  C47   C  CR16  0  -0.313   -9.9197   0.3618   0.4891
 NIL  C45   C  CR16  0  -0.060  -10.4713  -0.7033   1.1868
 NIL  N44   N  N     0  -0.399   -9.7550  -1.7311   1.6267
 NIL  C42   C  CR16  0  -0.096   -8.4540  -1.7364   1.3745
 NIL  HN14  H  HNH1  0   0.429    2.0454   2.2752  -0.1677
 NIL  H9    H  HCR6  0   0.308    2.8818  -1.2072  -1.1500
 NIL  H56   H  HCR5  0   0.298    3.3194  -3.4337  -0.4026
 NIL  H58   H  HCH3  0   0.243    4.6945  -6.3032  -2.4677
 NIL  H58A  H  HCH3  0   0.243    5.1839  -6.6514  -0.8163
 NIL  H58B  H  HCH3  0   0.243    3.5471  -6.0902  -1.1473
 NIL  H52   H  HCR5  0   0.292    7.2013  -2.2303  -1.4856
 NIL  H6    H  HCR6  0   0.296    6.8528  -0.7755   0.3811
 NIL  H12   H  HCR6  0   0.292    4.0784   2.4920   0.6491
 NIL  H25   H  HCR6  0   0.263    0.8913   3.4256  -1.4836
 NIL  H23   H  HCR6  0   0.261   -1.0707   4.8714  -1.6023
 NIL  H27   H  HCH3  0   0.259   -4.3747   3.9795  -1.8891
 NIL  H27A  H  HCH3  0   0.257   -4.1737   4.3729  -0.1833
 NIL  H27B  H  HCH3  0   0.272   -3.3210   5.2992  -1.4057
 NIL  H19   H  HCR6  0   0.293   -1.6423   0.1371  -0.3889
 NIL  HN31  H  HNH1  0   0.421   -4.6455   2.2935  -0.4669
 NIL  H38   H  HCR6  0   0.280   -3.6205  -2.7314   0.2791
 NIL  H36   H  HCR6  0   0.277   -6.0487  -2.9141   0.7347
 NIL  H49   H  HCR6  0   0.275   -8.0928   1.1666  -0.3013
 NIL  H47   H  HCR6  0   0.277  -10.5451   1.1768   0.1526
 NIL  H45   H  HCR6  0   0.273  -11.5340  -0.7257   1.4004
 NIL  H42   H  HCR6  0   0.265   -7.9043  -2.5862   1.7639

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
 NIL  O17  C16   double    1.217  0.020  1.217
 NIL  C16  N14   single    1.363  0.020  1.363
 NIL  C16  C18   single    1.492  0.020  1.492
 NIL  N14  C11   single    1.391  0.020  1.391
 NIL  C11  C9    aromatic  1.392  0.020  1.392
 NIL  C11  C12   aromatic  1.398  0.020  1.398
 NIL  C9   C8    aromatic  1.389  0.020  1.389
 NIL  C8   N51   single    1.406  0.020  1.406
 NIL  C8   C6    aromatic  1.385  0.020  1.385
 NIL  N51  C56   aromatic  1.376  0.020  1.376
 NIL  N51  C52   aromatic  1.358  0.020  1.358
 NIL  C56  C55   aromatic  1.363  0.020  1.363
 NIL  C55  C58   single    1.488  0.020  1.488
 NIL  C55  N54   aromatic  1.373  0.020  1.373
 NIL  N54  C52   aromatic  1.302  0.020  1.302
 NIL  C6   C5    aromatic  1.389  0.020  1.389
 NIL  C12  C5    aromatic  1.381  0.020  1.381
 NIL  C5   C2    single    1.499  0.020  1.499
 NIL  C2   F4    single    1.340  0.020  1.340
 NIL  C2   F3    single    1.335  0.020  1.335
 NIL  C2   F1    single    1.338  0.020  1.338
 NIL  C18  C25   aromatic  1.389  0.020  1.389
 NIL  C18  C19   aromatic  1.392  0.020  1.392
 NIL  C25  C23   aromatic  1.386  0.020  1.386
 NIL  C23  C22   aromatic  1.386  0.020  1.386
 NIL  C22  C27   single    1.500  0.020  1.500
 NIL  C22  C21   aromatic  1.411  0.020  1.411
 NIL  C21  C19   aromatic  1.393  0.020  1.393
 NIL  C21  N31   single    1.389  0.020  1.389
 NIL  N31  C33   single    1.363  0.020  1.363
 NIL  C33  N40   aromatic  1.328  0.020  1.328
 NIL  C33  N34   aromatic  1.334  0.020  1.334
 NIL  N40  C38   aromatic  1.327  0.020  1.327
 NIL  C38  C36   aromatic  1.380  0.020  1.380
 NIL  C36  C35   aromatic  1.396  0.020  1.396
 NIL  C35  N34   aromatic  1.323  0.020  1.323
 NIL  C35  C41   single    1.475  0.020  1.475
 NIL  C41  C49   aromatic  1.393  0.020  1.393
 NIL  C41  C42   aromatic  1.394  0.020  1.394
 NIL  C49  C47   aromatic  1.383  0.020  1.383
 NIL  C47  C45   aromatic  1.388  0.020  1.388
 NIL  C45  N44   aromatic  1.328  0.020  1.328
 NIL  N44  C42   aromatic  1.325  0.020  1.325
 NIL  N14  HN14  single    0.860  0.020  1.020
 NIL  C9   H9    single    0.930  0.020  1.080
 NIL  C56  H56   single    0.930  0.020  1.080
 NIL  C58  H58   single    0.970  0.020  1.090
 NIL  C58  H58A  single    0.970  0.020  1.090
 NIL  C58  H58B  single    0.970  0.020  1.090
 NIL  C52  H52   single    0.930  0.020  1.080
 NIL  C6   H6    single    0.930  0.020  1.080
 NIL  C12  H12   single    0.930  0.020  1.080
 NIL  C25  H25   single    0.930  0.020  1.080
 NIL  C23  H23   single    0.930  0.020  1.080
 NIL  C27  H27   single    0.970  0.020  1.090
 NIL  C27  H27A  single    0.970  0.020  1.090
 NIL  C27  H27B  single    0.970  0.020  1.090
 NIL  C19  H19   single    0.930  0.020  1.080
 NIL  N31  HN31  single    0.860  0.020  1.020
 NIL  C38  H38   single    0.930  0.020  1.080
 NIL  C36  H36   single    0.930  0.020  1.080
 NIL  C49  H49   single    0.930  0.020  1.080
 NIL  C47  H47   single    0.930  0.020  1.080
 NIL  C45  H45   single    0.930  0.020  1.080
 NIL  C42  H42   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
 NIL  C18   C16  N14   114.51  3.000
 NIL  C18   C16  O17   121.96  3.000
 NIL  N14   C16  O17   123.52  3.000
 NIL  HN14  N14  C11   114.54  3.000
 NIL  HN14  N14  C16   116.38  3.000
 NIL  C11   N14  C16   128.72  3.000
 NIL  C12   C11  C9    119.46  3.000
 NIL  C12   C11  N14   116.52  3.000
 NIL  C9    C11  N14   124.00  3.000
 NIL  H9    C9   C8    119.80  3.000
 NIL  H9    C9   C11   120.77  3.000
 NIL  C8    C9   C11   119.43  3.000
 NIL  C6    C8   N51   119.51  3.000
 NIL  C6    C8   C9    121.55  3.000
 NIL  N51   C8   C9    118.94  3.000
 NIL  C52   N51  C56   106.57  3.000
 NIL  C52   N51  C8    126.49  3.000
 NIL  C56   N51  C8    126.94  3.000
 NIL  H56   C56  C55   131.58  3.000
 NIL  H56   C56  N51   122.43  3.000
 NIL  C55   C56  N51   105.95  3.000
 NIL  N54   C55  C58   122.12  3.000
 NIL  N54   C55  C56   109.61  3.000
 NIL  C58   C55  C56   128.27  3.000
 NIL  H58B  C58  H58A  107.83  3.000
 NIL  H58B  C58  H58   107.87  3.000
 NIL  H58A  C58  H58   107.26  3.000
 NIL  H58B  C58  C55   111.02  3.000
 NIL  H58A  C58  C55   111.42  3.000
 NIL  H58   C58  C55   111.26  3.000
 NIL  C52   N54  C55   106.10  3.000
 NIL  H52   C52  N54   126.03  3.000
 NIL  H52   C52  N51   122.19  3.000
 NIL  N54   C52  N51   111.76  3.000
 NIL  H6    C6   C5    121.27  3.000
 NIL  H6    C6   C8    120.32  3.000
 NIL  C5    C6   C8    118.40  3.000
 NIL  H12   C12  C5    120.78  3.000
 NIL  H12   C12  C11   119.21  3.000
 NIL  C5    C12  C11   120.01  3.000
 NIL  C2    C5   C12   120.34  3.000
 NIL  C2    C5   C6    118.53  3.000
 NIL  C12   C5   C6    121.12  3.000
 NIL  F1    C2   F3    107.21  3.000
 NIL  F1    C2   F4    106.67  3.000
 NIL  F3    C2   F4    107.01  3.000
 NIL  F1    C2   C5    111.78  3.000
 NIL  F3    C2   C5    112.61  3.000
 NIL  F4    C2   C5    111.23  3.000
 NIL  C19   C18  C25   120.17  3.000
 NIL  C19   C18  C16   117.21  3.000
 NIL  C25   C18  C16   122.61  3.000
 NIL  H25   C25  C23   119.07  3.000
 NIL  H25   C25  C18   121.90  3.000
 NIL  C23   C25  C18   119.00  3.000
 NIL  H23   C23  C22   118.73  3.000
 NIL  H23   C23  C25   119.16  3.000
 NIL  C22   C23  C25   122.10  3.000
 NIL  C21   C22  C27   121.39  3.000
 NIL  C21   C22  C23   118.60  3.000
 NIL  C27   C22  C23   120.01  3.000
 NIL  H27B  C27  H27A  107.14  3.000
 NIL  H27B  C27  H27   107.31  3.000
 NIL  H27A  C27  H27   107.44  3.000
 NIL  H27B  C27  C22   110.59  3.000
 NIL  H27A  C27  C22   111.93  3.000
 NIL  H27   C27  C22   112.17  3.000
 NIL  N31   C21  C19   123.83  3.000
 NIL  N31   C21  C22   116.69  3.000
 NIL  C19   C21  C22   119.48  3.000
 NIL  H19   C19  C21   119.67  3.000
 NIL  H19   C19  C18   119.70  3.000
 NIL  C21   C19  C18   120.63  3.000
 NIL  HN31  N31  C33   111.95  3.000
 NIL  HN31  N31  C21   116.03  3.000
 NIL  C33   N31  C21   132.00  3.000
 NIL  N34   C33  N40   125.61  3.000
 NIL  N34   C33  N31   113.74  3.000
 NIL  N40   C33  N31   120.65  3.000
 NIL  C38   N40  C33   115.94  3.000
 NIL  H38   C38  C36   120.39  3.000
 NIL  H38   C38  N40   116.25  3.000
 NIL  C36   C38  N40   123.36  3.000
 NIL  H36   C36  C35   123.17  3.000
 NIL  H36   C36  C38   120.60  3.000
 NIL  C35   C36  C38   116.22  3.000
 NIL  C41   C35  N34   116.52  3.000
 NIL  C41   C35  C36   122.59  3.000
 NIL  N34   C35  C36   120.89  3.000
 NIL  C35   N34  C33   117.98  3.000
 NIL  C42   C41  C49   117.39  3.000
 NIL  C42   C41  C35   121.75  3.000
 NIL  C49   C41  C35   120.86  3.000
 NIL  H49   C49  C47   120.74  3.000
 NIL  H49   C49  C41   120.12  3.000
 NIL  C47   C49  C41   119.14  3.000
 NIL  H47   C47  C45   120.35  3.000
 NIL  H47   C47  C49   121.11  3.000
 NIL  C45   C47  C49   118.55  3.000
 NIL  H45   C45  N44   116.58  3.000
 NIL  H45   C45  C47   120.31  3.000
 NIL  N44   C45  C47   123.11  3.000
 NIL  C42   N44  C45   118.02  3.000
 NIL  H42   C42  N44   115.63  3.000
 NIL  H42   C42  C41   120.57  3.000
 NIL  N44   C42  C41   123.79  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
 NIL  CONST_01  N51   C8   C9   C11   180.00   0.0  0
 NIL  CONST_02  C6    C8   C9   C11     0.00   0.0  0
 NIL  CONST_03  C6    C5   C12  C11     0.00   0.0  0
 NIL  CONST_04  C5    C12  C11  C9      0.00   0.0  0
 NIL  CONST_07  C5    C6   C8   C9      0.00   0.0  0
 NIL  CONST_08  C12   C11  C9   C8      0.00   0.0  0
 NIL  CONST_09  C55   C56  N51  C8    180.00   0.0  0
 NIL  CONST_10  N54   C52  N51  C8    180.00   0.0  0
 NIL  CONST_11  C12   C5   C6   C8      0.00   0.0  0
 NIL  CONST_12  C5    C6   C8   N51   180.00   0.0  0
 NIL  CONST_13  N54   C55  C56  N51     0.00   0.0  0
 NIL  CONST_14  C55   N54  C52  N51     0.00   0.0  0
 NIL  CONST_16  N54   C52  N51  C56     0.00   0.0  0
 NIL  CONST_17  C52   N54  C55  C56     0.00   0.0  0
 NIL  CONST_18  C52   N51  C56  C55     0.00   0.0  0
 NIL  CONST_20  C22   C23  C25  C18     0.00   0.0  0
 NIL  CONST_21  C22   C21  C19  C18     0.00   0.0  0
 NIL  CONST_22  C21   C19  C18  C25     0.00   0.0  0
 NIL  CONST_23  C21   C22  C23  C25     0.00   0.0  0
 NIL  CONST_24  C19   C18  C25  C23     0.00   0.0  0
 NIL  CONST_25  C19   C21  C22  C23     0.00   0.0  0
 NIL  CONST_26  C36   C38  N40  C33     0.00   0.0  0
 NIL  CONST_27  C36   C35  N34  C33     0.00   0.0  0
 NIL  CONST_28  C41   C35  N34  C33   180.00   0.0  0
 NIL  CONST_29  C35   N34  C33  N40     0.00   0.0  0
 NIL  CONST_30  C35   C36  C38  N40     0.00   0.0  0
 NIL  CONST_31  N34   C33  N40  C38     0.00   0.0  0
 NIL  CONST_32  N34   C35  C36  C38     0.00   0.0  0
 NIL  CONST_33  C41   C35  C36  C38   180.00   0.0  0
 NIL  CONST_36  C47   C49  C41  C35   180.00   0.0  0
 NIL  CONST_37  N44   C42  C41  C35   180.00   0.0  0
 NIL  CONST_40  C45   C47  C49  C41     0.00   0.0  0
 NIL  CONST_41  C45   N44  C42  C41     0.00   0.0  0
 NIL  CONST_42  N44   C42  C41  C49     0.00   0.0  0
 NIL  CONST_43  N44   C45  C47  C49     0.00   0.0  0
 NIL  CONST_44  C42   C41  C49  C47     0.00   0.0  0
 NIL  CONST_45  C42   N44  C45  C47     0.00   0.0  0
 NIL  CONST_46  C23   C25  C18  C16   180.00   0.0  0
 NIL  CONST_47  C21   C19  C18  C16   180.00   0.0  0
 NIL  CONST_48  C8    C9   C11  N14   180.00   0.0  0
 NIL  CONST_49  C5    C12  C11  N14   180.00   0.0  0
 NIL  CONST_50  C2    C5   C12  C11   180.00   0.0  0
 NIL  CONST_51  C2    C5   C6   C8    180.00   0.0  0
 NIL  CONST_52  C58   C55  C56  N51   180.00   0.0  0
 NIL  CONST_53  C52   N54  C55  C58   180.00   0.0  0
 NIL  CONST_54  N31   C21  C19  C18   180.00   0.0  0
 NIL  CONST_55  C27   C22  C23  C25   180.00   0.0  0
 NIL  CONST_56  N31   C21  C22  C23   180.00   0.0  0
 NIL  CONST_57  C19   C21  C22  C27   180.00   0.0  0
 NIL  CONST_58  C38   N40  C33  N31   180.00   0.0  0
 NIL  CONST_59  C35   N34  C33  N31   180.00   0.0  0
 NIL  CONST_60  H12   C12  C11  C9    180.00   0.0  0
 NIL  CONST_61  H6    C6   C8   C9    180.00   0.0  0
 NIL  CONST_62  H56   C56  N51  C8      0.00   0.0  0
 NIL  CONST_63  H52   C52  N51  C8      0.00   0.0  0
 NIL  CONST_64  H9    C9   C8   N51     0.00   0.0  0
 NIL  CONST_65  H23   C23  C25  C18   180.00   0.0  0
 NIL  CONST_66  H19   C19  C18  C25   180.00   0.0  0
 NIL  CONST_67  H25   C25  C23  C22   180.00   0.0  0
 NIL  CONST_68  H38   C38  N40  C33   180.00   0.0  0
 NIL  CONST_69  H36   C36  C38  N40   180.00   0.0  0
 NIL  CONST_70  H49   C49  C41  C35     0.00   0.0  0
 NIL  CONST_71  H42   C42  C41  C35     0.00   0.0  0
 NIL  CONST_72  H47   C47  C49  C41   180.00   0.0  0
 NIL  CONST_73  H45   C45  C47  C49   180.00   0.0  0
 NIL  CONST_74  C18   C16  N14  C11   180.00   0.0  0
 NIL  CONST_75  C9    C11  N14  C16     0.00   0.0  0
 NIL  CONST_76  C12   C11  N14  C16   180.00   0.0  0
 NIL  CONST_77  HN14  N14  C11  C9    180.00   0.0  0
 NIL  CONST_78  C11   N14  C16  O17     0.00   0.0  0
 NIL  Var_01    C33   N31  C21  C22   178.08  30.0  2
 NIL  Var_02    N40   C33  N31  C21    -2.80  30.0  2
 NIL  Var_03    C25   C18  C16  O17  -151.43  30.0  2
 NIL  Var_04    F4    C2   C5   C6     76.58  30.0  2
 NIL  Var_05    H58   C58  C55  C56   122.66  30.0  2
 NIL  Var_06    H27   C27  C22  C23   119.22  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
 NIL  plan-1  C8    0.020
 NIL  plan-1  N51   0.020
 NIL  plan-1  C56   0.020
 NIL  plan-1  C55   0.020
 NIL  plan-1  C58   0.020
 NIL  plan-1  N54   0.020
 NIL  plan-1  C52   0.020
 NIL  plan-1  H56   0.020
 NIL  plan-1  H52   0.020
 NIL  plan-2  N14   0.020
 NIL  plan-2  C11   0.020
 NIL  plan-2  C9    0.020
 NIL  plan-2  C8    0.020
 NIL  plan-2  N51   0.020
 NIL  plan-2  C6    0.020
 NIL  plan-2  C12   0.020
 NIL  plan-2  C5    0.020
 NIL  plan-2  C2    0.020
 NIL  plan-2  H9    0.020
 NIL  plan-2  H6    0.020
 NIL  plan-2  H12   0.020
 NIL  plan-3  C16   0.020
 NIL  plan-3  C18   0.020
 NIL  plan-3  C25   0.020
 NIL  plan-3  C23   0.020
 NIL  plan-3  C22   0.020
 NIL  plan-3  C27   0.020
 NIL  plan-3  C21   0.020
 NIL  plan-3  C19   0.020
 NIL  plan-3  N31   0.020
 NIL  plan-3  H25   0.020
 NIL  plan-3  H23   0.020
 NIL  plan-3  H19   0.020
 NIL  plan-4  N31   0.020
 NIL  plan-4  C33   0.020
 NIL  plan-4  N40   0.020
 NIL  plan-4  C38   0.020
 NIL  plan-4  C36   0.020
 NIL  plan-4  C35   0.020
 NIL  plan-4  N34   0.020
 NIL  plan-4  C41   0.020
 NIL  plan-4  H38   0.020
 NIL  plan-4  H36   0.020
 NIL  plan-5  C35   0.020
 NIL  plan-5  C41   0.020
 NIL  plan-5  C49   0.020
 NIL  plan-5  C47   0.020
 NIL  plan-5  C45   0.020
 NIL  plan-5  N44   0.020
 NIL  plan-5  C42   0.020
 NIL  plan-5  H49   0.020
 NIL  plan-5  H47   0.020
 NIL  plan-5  H45   0.020
 NIL  plan-5  H42   0.020
 NIL  plan-6  O17   0.020
 NIL  plan-6  C16   0.020
 NIL  plan-6  N14   0.020
 NIL  plan-6  C11   0.020
 NIL  plan-6  C18   0.020
 NIL  plan-6  HN14  0.020

