# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 07:22:47 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C
#
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
 WZ6  WZ6  '1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid'  ligand  66  36  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WZ6
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
 WZ6  F2   F  F      0  -0.308   0.9402  33.3376  29.7677
 WZ6  C8   C  CT     0   1.056   0.2226  32.2297  29.9860
 WZ6  F    F  F      0  -0.291  -0.2293  31.7999  28.8147
 WZ6  F1   F  F      0  -0.304  -0.8305  32.5836  30.7286
 WZ6  C    C  CR5    0   0.185   1.0430  31.1736  30.6539
 WZ6  N1   N  N      0  -0.451   1.3670  30.0562  30.0840
 WZ6  C2   C  CR56   0   0.170   2.1350  29.3976  31.0156
 WZ6  C3   C  CR16   0  -0.387   2.7505  28.1485  30.9483
 WZ6  C4   C  CR6    0  -0.115   3.4765  27.7086  32.0422
 WZ6  C7   C  C      0   0.403   4.1673  26.3460  32.0098
 WZ6  O1   O  OC    -1  -0.587   4.8298  26.0360  33.0185
 WZ6  O    O  O      0  -0.586   4.0049  25.6684  30.9775
 WZ6  C5   C  CR16   0  -0.301   3.5761  28.5211  33.1905
 WZ6  C6   C  CR16   0  -0.287   2.9739  29.7599  33.2833
 WZ6  C1   C  CR56   0   0.333   2.2539  30.1795  32.1706
 WZ6  N    N  NR5    0  -0.631   1.5487  31.3287  31.9104
 WZ6  C10  C  CR6    0   0.142   1.3254  32.3770  32.8380
 WZ6  C11  C  CR6    0   0.409   0.2116  32.3136  33.6783
 WZ6  O2   O  O2     0  -0.466  -0.6163  31.2744  33.4979
 WZ6  C23  C  CH2    0  -0.212  -1.8927  31.3043  34.1142
 WZ6  C24  C  CH2    0  -0.186  -2.7010  30.1678  33.5020
 WZ6  O3   O  O2     0  -0.485  -3.9781  30.0832  34.0754
 WZ6  C25  C  CH2    0  -0.153  -4.9256  30.9839  33.5347
 WZ6  C26  C  CH3    0  -0.685  -6.2444  30.7918  34.2482
 WZ6  C12  C  CR16   0  -0.457   0.0572  33.3039  34.6334
 WZ6  C13  C  CR6    0   0.159   0.9749  34.3516  34.7712
 WZ6  C14  C  CT     0  -0.173   0.7345  35.3656  35.8846
 WZ6  C21  C  CH3    0  -0.647   0.4198  34.6621  37.2103
 WZ6  C22  C  CH3    0  -0.634  -0.4571  36.2548  35.5047
 WZ6  C15  C  CH2    0  -0.424   1.9879  36.2185  36.1016
 WZ6  C16  C  CH2    0  -0.426   2.5838  36.7118  34.7999
 WZ6  C17  C  CT     0  -0.167   3.0837  35.5644  33.9184
 WZ6  C20  C  CH3    0  -0.635   4.4125  35.0211  34.4616
 WZ6  C19  C  CH3    0  -0.646   3.3163  36.1224  32.5098
 WZ6  C18  C  CR6    0   0.106   2.0582  34.4385  33.8894
 WZ6  C9   C  CR16   0  -0.306   2.2176  33.4202  32.9472
 WZ6  H1   H  HCR6   0   0.246   2.6626  27.5352  30.0613
 WZ6  H3   H  HCR6   0   0.246   4.1482  28.1532  34.0310
 WZ6  H4   H  HCR6   0   0.265   3.0586  30.3690  34.1739
 WZ6  H5   H  HCH2   0   0.232  -1.8063  31.1657  35.1971
 WZ6  H6   H  HCH2   0   0.232  -2.3759  32.2702  33.9340
 WZ6  H7   H  HCH2   0   0.210  -2.7540  30.2985  32.4128
 WZ6  H8   H  HCH2   0   0.241  -2.1946  29.2186  33.6937
 WZ6  H9   H  HCH2   0   0.203  -5.0460  30.8025  32.4583
 WZ6  H10  H  HCH2   0   0.203  -4.5969  32.0246  33.6451
 WZ6  H11  H  HCH3   0   0.230  -6.9902  31.4684  33.8317
 WZ6  H12  H  HCH3   0   0.228  -6.6152  29.7729  34.1325
 WZ6  H13  H  HCH3   0   0.229  -6.1551  31.0080  35.3131
 WZ6  H14  H  HCR6   0   0.280  -0.7914  33.2608  35.3029
 WZ6  H15  H  HCH3   0   0.232   0.3543  35.4025  38.0102
 WZ6  H16  H  HCH3   0   0.231  -0.5299  34.1271  37.1924
 WZ6  H17  H  HCH3   0   0.230   1.2041  33.9514  37.4755
 WZ6  H18  H  HCH3   0   0.227  -0.6414  36.9913  36.2898
 WZ6  H19  H  HCH3   0   0.232  -0.2883  36.7937  34.5719
 WZ6  H20  H  HCH3   0   0.231  -1.3656  35.6629  35.3838
 WZ6  H21  H  HCH2   0   0.229   2.7310  35.6315  36.6505
 WZ6  H22  H  HCH2   0   0.233   1.7290  37.0608  36.7486
 WZ6  H23  H  HCH2   0   0.233   3.4149  37.3954  34.9951
 WZ6  H24  H  HCH2   0   0.229   1.8389  37.2965  34.2503
 WZ6  H25  H  HCH3   0   0.231   4.3108  34.6330  35.4759
 WZ6  H26  H  HCH3   0   0.230   4.7909  34.2088  33.8383
 WZ6  H27  H  HCH3   0   0.225   5.1696  35.8082  34.4768
 WZ6  H28  H  HCH3   0   0.230   3.9768  36.9907  32.5610
 WZ6  H29  H  HCH3   0   0.230   3.7872  35.3998  31.8423
 WZ6  H30  H  HCH3   0   0.228   2.3786  36.4435  32.0531
 WZ6  H31  H  HCR6   0   0.262   3.0667  33.4321  32.2752

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
 WZ6  F    C8   single    1.327  0.020  1.327
 WZ6  O    C7   deloc     1.246  0.020  1.246
 WZ6  N1   C2   aromatic  1.375  0.020  1.375
 WZ6  N1   C    aromatic  1.296  0.020  1.296
 WZ6  C3   C2   aromatic  1.394  0.020  1.394
 WZ6  C3   C4   aromatic  1.385  0.020  1.385
 WZ6  C8   F2   single    1.338  0.020  1.338
 WZ6  C8   C    single    1.495  0.020  1.495
 WZ6  C8   F1   single    1.336  0.020  1.336
 WZ6  C2   C1   aromatic  1.400  0.020  1.400
 WZ6  C    N    aromatic  1.363  0.020  1.363
 WZ6  C7   C4   single    1.528  0.020  1.528
 WZ6  C7   O1   deloc     1.246  0.020  1.246
 WZ6  C4   C5   aromatic  1.410  0.020  1.410
 WZ6  N    C1   aromatic  1.373  0.020  1.373
 WZ6  N    C10  single    1.418  0.020  1.418
 WZ6  C1   C6   aromatic  1.390  0.020  1.390
 WZ6  C26  C25  single    1.512  0.020  1.512
 WZ6  C19  C17  single    1.533  0.020  1.533
 WZ6  C5   C6   aromatic  1.380  0.020  1.380
 WZ6  C9   C10  aromatic  1.377  0.020  1.377
 WZ6  C9   C18  aromatic  1.396  0.020  1.396
 WZ6  C10  C11  aromatic  1.397  0.020  1.397
 WZ6  C25  O3   single    1.415  0.020  1.415
 WZ6  C17  C18  single    1.523  0.020  1.523
 WZ6  C17  C20  single    1.535  0.020  1.535
 WZ6  C17  C16  single    1.531  0.020  1.531
 WZ6  C18  C13  aromatic  1.400  0.020  1.400
 WZ6  C23  O2   single    1.418  0.020  1.418
 WZ6  C23  C24  single    1.523  0.020  1.523
 WZ6  O3   C24  single    1.403  0.020  1.403
 WZ6  C11  O2   single    1.341  0.020  1.341
 WZ6  C11  C12  aromatic  1.385  0.020  1.385
 WZ6  C16  C15  single    1.514  0.020  1.514
 WZ6  C13  C12  aromatic  1.400  0.020  1.400
 WZ6  C13  C14  single    1.525  0.020  1.525
 WZ6  C22  C14  single    1.535  0.020  1.535
 WZ6  C14  C15  single    1.531  0.020  1.531
 WZ6  C14  C21  single    1.533  0.020  1.533
 WZ6  C3   H1   single    0.930  0.020  1.080
 WZ6  C5   H3   single    0.930  0.020  1.080
 WZ6  C6   H4   single    0.930  0.020  1.080
 WZ6  C23  H5   single    0.970  0.020  1.090
 WZ6  C23  H6   single    0.970  0.020  1.090
 WZ6  C24  H7   single    0.970  0.020  1.090
 WZ6  C24  H8   single    0.970  0.020  1.090
 WZ6  C25  H9   single    0.970  0.020  1.090
 WZ6  C25  H10  single    0.970  0.020  1.090
 WZ6  C26  H11  single    0.970  0.020  1.090
 WZ6  C26  H12  single    0.970  0.020  1.090
 WZ6  C26  H13  single    0.970  0.020  1.090
 WZ6  C12  H14  single    0.930  0.020  1.080
 WZ6  C21  H15  single    0.970  0.020  1.090
 WZ6  C21  H16  single    0.970  0.020  1.090
 WZ6  C21  H17  single    0.970  0.020  1.090
 WZ6  C22  H18  single    0.970  0.020  1.090
 WZ6  C22  H19  single    0.970  0.020  1.090
 WZ6  C22  H20  single    0.970  0.020  1.090
 WZ6  C15  H21  single    0.970  0.020  1.090
 WZ6  C15  H22  single    0.970  0.020  1.090
 WZ6  C16  H23  single    0.970  0.020  1.090
 WZ6  C16  H24  single    0.970  0.020  1.090
 WZ6  C20  H25  single    0.970  0.020  1.090
 WZ6  C20  H26  single    0.970  0.020  1.090
 WZ6  C20  H27  single    0.970  0.020  1.090
 WZ6  C19  H28  single    0.970  0.020  1.090
 WZ6  C19  H29  single    0.970  0.020  1.090
 WZ6  C19  H30  single    0.970  0.020  1.090
 WZ6  C9   H31  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
 WZ6  C    C8   F1   111.80  3.000
 WZ6  F1   C8   F    107.93  3.000
 WZ6  C    C8   F    110.64  3.000
 WZ6  F1   C8   F2   107.10  3.000
 WZ6  C    C8   F2   111.32  3.000
 WZ6  F    C8   F2   107.87  3.000
 WZ6  N    C    N1   114.26  3.000
 WZ6  N    C    C8   122.35  3.000
 WZ6  N1   C    C8   123.37  3.000
 WZ6  C2   N1   C    104.75  3.000
 WZ6  C1   C2   C3   120.19  3.000
 WZ6  C1   C2   N1   109.80  3.000
 WZ6  C3   C2   N1   130.01  3.000
 WZ6  H1   C3   C4   120.68  3.000
 WZ6  H1   C3   C2   120.77  3.000
 WZ6  C4   C3   C2   118.55  3.000
 WZ6  C5   C4   C7   119.94  3.000
 WZ6  C5   C4   C3   119.82  3.000
 WZ6  C7   C4   C3   120.24  3.000
 WZ6  O    C7   O1   127.23  3.000
 WZ6  O1   C7   C4   116.43  3.000
 WZ6  O    C7   C4   116.35  3.000
 WZ6  H3   C5   C6   118.94  3.000
 WZ6  H3   C5   C4   118.31  3.000
 WZ6  C6   C5   C4   122.74  3.000
 WZ6  H4   C6   C1   121.95  3.000
 WZ6  H4   C6   C5   121.75  3.000
 WZ6  C1   C6   C5   116.30  3.000
 WZ6  N    C1   C6   132.09  3.000
 WZ6  C6   C1   C2   122.39  3.000
 WZ6  N    C1   C2   105.51  3.000
 WZ6  C10  N    C1   125.15  3.000
 WZ6  C10  N    C    128.97  3.000
 WZ6  C1   N    C    105.67  3.000
 WZ6  C9   C10  C11  120.22  3.000
 WZ6  C11  C10  N    119.06  3.000
 WZ6  C9   C10  N    120.67  3.000
 WZ6  C12  C11  O2   125.33  3.000
 WZ6  C12  C11  C10  118.14  3.000
 WZ6  O2   C11  C10  116.53  3.000
 WZ6  C23  O2   C11  118.75  3.000
 WZ6  H6   C23  H5   108.01  3.000
 WZ6  H6   C23  C24  110.97  3.000
 WZ6  H5   C23  C24  110.17  3.000
 WZ6  H6   C23  O2   110.15  3.000
 WZ6  H5   C23  O2   110.87  3.000
 WZ6  C24  C23  O2   106.70  3.000
 WZ6  H8   C24  H7   107.45  3.000
 WZ6  H8   C24  O3   107.33  3.000
 WZ6  H7   C24  O3   111.63  3.000
 WZ6  H8   C24  C23  109.37  3.000
 WZ6  H7   C24  C23  109.60  3.000
 WZ6  O3   C24  C23  111.34  3.000
 WZ6  C25  O3   C24  114.53  3.000
 WZ6  H10  C25  H9   106.75  3.000
 WZ6  H10  C25  C26  109.54  3.000
 WZ6  H9   C25  C26  110.24  3.000
 WZ6  H10  C25  O3   111.40  3.000
 WZ6  H9   C25  O3   110.05  3.000
 WZ6  C26  C25  O3   108.84  3.000
 WZ6  H13  C26  H12  108.47  3.000
 WZ6  H13  C26  H11  107.84  3.000
 WZ6  H12  C26  H11  107.88  3.000
 WZ6  H13  C26  C25  111.36  3.000
 WZ6  H12  C26  C25  111.43  3.000
 WZ6  H11  C26  C25  109.73  3.000
 WZ6  H14  C12  C13  118.90  3.000
 WZ6  H14  C12  C11  119.07  3.000
 WZ6  C13  C12  C11  122.02  3.000
 WZ6  C18  C13  C14  122.74  3.000
 WZ6  C14  C13  C12  117.79  3.000
 WZ6  C18  C13  C12  119.47  3.000
 WZ6  C15  C14  C22  110.36  3.000
 WZ6  C15  C14  C21  107.51  3.000
 WZ6  C22  C14  C21  108.69  3.000
 WZ6  C21  C14  C13  111.01  3.000
 WZ6  C15  C14  C13  110.17  3.000
 WZ6  C22  C14  C13  109.08  3.000
 WZ6  H17  C21  H16  108.09  3.000
 WZ6  H17  C21  H15  107.87  3.000
 WZ6  H16  C21  H15  107.01  3.000
 WZ6  H17  C21  C14  111.19  3.000
 WZ6  H16  C21  C14  112.93  3.000
 WZ6  H15  C21  C14  109.55  3.000
 WZ6  H20  C22  H19  107.59  3.000
 WZ6  H20  C22  H18  107.75  3.000
 WZ6  H19  C22  H18  107.93  3.000
 WZ6  H20  C22  C14  111.08  3.000
 WZ6  H19  C22  C14  112.20  3.000
 WZ6  H18  C22  C14  110.11  3.000
 WZ6  H22  C15  H21  106.09  3.000
 WZ6  H22  C15  C16  110.54  3.000
 WZ6  H21  C15  C16  109.79  3.000
 WZ6  H22  C15  C14  108.61  3.000
 WZ6  H21  C15  C14  109.15  3.000
 WZ6  C16  C15  C14  112.44  3.000
 WZ6  H24  C16  H23  105.83  3.000
 WZ6  H24  C16  C17  109.47  3.000
 WZ6  H23  C16  C17  108.85  3.000
 WZ6  H24  C16  C15  109.74  3.000
 WZ6  H23  C16  C15  110.45  3.000
 WZ6  C17  C16  C15  112.29  3.000
 WZ6  C18  C17  C19  110.71  3.000
 WZ6  C18  C17  C20  109.15  3.000
 WZ6  C19  C17  C20  108.83  3.000
 WZ6  C20  C17  C16  110.13  3.000
 WZ6  C18  C17  C16  110.19  3.000
 WZ6  C19  C17  C16  107.81  3.000
 WZ6  H27  C20  H26  107.69  3.000
 WZ6  H27  C20  H25  107.95  3.000
 WZ6  H26  C20  H25  107.37  3.000
 WZ6  H27  C20  C17  110.48  3.000
 WZ6  H26  C20  C17  111.19  3.000
 WZ6  H25  C20  C17  111.98  3.000
 WZ6  H30  C19  H29  108.05  3.000
 WZ6  H30  C19  H28  107.77  3.000
 WZ6  H29  C19  H28  107.11  3.000
 WZ6  H30  C19  C17  111.18  3.000
 WZ6  H29  C19  C17  112.75  3.000
 WZ6  H28  C19  C17  109.76  3.000
 WZ6  C9   C18  C17  118.36  3.000
 WZ6  C17  C18  C13  123.71  3.000
 WZ6  C9   C18  C13  117.92  3.000
 WZ6  H31  C9   C18  120.02  3.000
 WZ6  H31  C9   C10  117.85  3.000
 WZ6  C18  C9   C10  122.14  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
 WZ6  CONST_01  C3   C2   N1   C     180.00   0.0  0
 WZ6  CONST_02  C1   C2   N1   C       0.00   0.0  0
 WZ6  CONST_03  C2   C1   N    C       0.00   0.0  0
 WZ6  CONST_04  C6   C1   N    C     180.00   0.0  0
 WZ6  CONST_07  C4   C3   C2   N1    180.00   0.0  0
 WZ6  CONST_08  N    C1   C2   N1      0.00   0.0  0
 WZ6  CONST_09  C6   C1   C2   N1    180.00   0.0  0
 WZ6  CONST_10  C1   N    C    N1      0.00   0.0  0
 WZ6  CONST_11  C10  N    C    N1    180.00   0.0  0
 WZ6  CONST_12  N    C    N1   C2      0.00   0.0  0
 WZ6  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 WZ6  CONST_14  C10  N    C1   C2    180.00   0.0  0
 WZ6  CONST_15  C5   C6   C1   C2      0.00   0.0  0
 WZ6  CONST_16  N    C1   C2   C3    180.00   0.0  0
 WZ6  CONST_17  C6   C1   C2   C3      0.00   0.0  0
 WZ6  CONST_18  C6   C5   C4   C3      0.00   0.0  0
 WZ6  CONST_19  C1   C2   C3   C4      0.00   0.0  0
 WZ6  CONST_20  C1   C6   C5   C4      0.00   0.0  0
 WZ6  CONST_21  N    C1   C6   C5    180.00   0.0  0
 WZ6  CONST_22  C10  N    C1   C6      0.00   0.0  0
 WZ6  CONST_25  C18  C9   C10  N     180.00   0.0  0
 WZ6  CONST_26  C12  C11  C10  N     180.00   0.0  0
 WZ6  CONST_27  C13  C18  C9   C10     0.00   0.0  0
 WZ6  CONST_28  C13  C12  C11  C10     0.00   0.0  0
 WZ6  CONST_29  C18  C9   C10  C11     0.00   0.0  0
 WZ6  CONST_30  C18  C13  C12  C11     0.00   0.0  0
 WZ6  CONST_31  C9   C10  C11  C12     0.00   0.0  0
 WZ6  CONST_32  C9   C18  C13  C12     0.00   0.0  0
 WZ6  CONST_33  C2   N1   C    C8    180.00   0.0  0
 WZ6  CONST_34  C1   N    C    C8    180.00   0.0  0
 WZ6  CONST_35  C10  N    C    C8      0.00   0.0  0
 WZ6  CONST_36  C7   C4   C3   C2    180.00   0.0  0
 WZ6  CONST_37  C6   C5   C4   C7    180.00   0.0  0
 WZ6  CONST_38  O2   C11  C10  N       0.00   0.0  0
 WZ6  CONST_39  C9   C10  C11  O2    180.00   0.0  0
 WZ6  CONST_40  C13  C12  C11  O2    180.00   0.0  0
 WZ6  CONST_41  H1   C3   C2   N1      0.00   0.0  0
 WZ6  CONST_42  H4   C6   C1   C2    180.00   0.0  0
 WZ6  CONST_43  H3   C5   C4   C3    180.00   0.0  0
 WZ6  CONST_44  H31  C9   C10  N       0.00   0.0  0
 WZ6  CONST_45  H14  C12  C11  C10   180.00   0.0  0
 WZ6  Var_01    C15  C14  C13  C12   166.28  30.0  1
 WZ6  Var_02    C16  C17  C18  C13   -13.03  30.0  1
 WZ6  Var_03    C16  C15  C14  C13    45.82  30.0  1
 WZ6  Var_04    C17  C16  C15  C14   -63.88  30.0  1
 WZ6  Var_05    C18  C17  C16  C15    44.41  30.0  1
 WZ6  Var_06    N1   C    C8   F2   -113.35  30.0  2
 WZ6  Var_07    O    C7   C4   C3     -1.82  30.0  2
 WZ6  Var_08    C12  C11  O2   C23    14.12  30.0  2
 WZ6  Var_09    H18  C22  C14  C13  -179.75  30.0  3
 WZ6  Var_10    H15  C21  C14  C13   174.19  30.0  3
 WZ6  Var_11    H28  C19  C17  C16    53.83  30.0  3
 WZ6  Var_12    H25  C20  C17  C16    60.55  30.0  3
 WZ6  Var_13    C24  C23  O2   C11   168.15  30.0  1
 WZ6  Var_14    O3   C24  C23  O2    178.25  30.0  3
 WZ6  Var_15    C26  C25  O3   C24  -179.55  30.0  1
 WZ6  Var_16    H11  C26  C25  O3   -179.10  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
 WZ6  plan-1  C8   0.020
 WZ6  plan-1  C    0.020
 WZ6  plan-1  N1   0.020
 WZ6  plan-1  C2   0.020
 WZ6  plan-1  C3   0.020
 WZ6  plan-1  C4   0.020
 WZ6  plan-1  C7   0.020
 WZ6  plan-1  C5   0.020
 WZ6  plan-1  C6   0.020
 WZ6  plan-1  C1   0.020
 WZ6  plan-1  N    0.020
 WZ6  plan-1  C10  0.020
 WZ6  plan-1  H1   0.020
 WZ6  plan-1  H3   0.020
 WZ6  plan-1  H4   0.020
 WZ6  plan-2  N    0.020
 WZ6  plan-2  C10  0.020
 WZ6  plan-2  C11  0.020
 WZ6  plan-2  O2   0.020
 WZ6  plan-2  C12  0.020
 WZ6  plan-2  C13  0.020
 WZ6  plan-2  C14  0.020
 WZ6  plan-2  C17  0.020
 WZ6  plan-2  C18  0.020
 WZ6  plan-2  C9   0.020
 WZ6  plan-2  H14  0.020
 WZ6  plan-2  H31  0.020
 WZ6  plan-3  C4   0.020
 WZ6  plan-3  C7   0.020
 WZ6  plan-3  O1   0.020
 WZ6  plan-3  O    0.020

