# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:45:38 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CN2N=CN(C2=O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(O)=O
#
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
 85B  85B  "2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid"  ligand  54  33  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_85B
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
 85B  C13  C  CH2    0  -0.379  19.4371  -2.2690  11.5391
 85B  C15  C  CR16   0  -0.386  19.9649  -0.0379  12.5602
 85B  C17  C  CR6    0   0.276  22.1554   0.9337  12.4483
 85B  C24  C  C      0   0.423  22.7722   4.2614  13.2183
 85B  C28  C  CH3    0  -0.663  24.6447   3.3541  11.8667
 85B  C1   C  C      0   0.343  17.1713  -1.9530   4.2889
 85B  C2   C  C1     0  -0.315  16.3987  -1.7460   5.4209
 85B  C3   C  C1     0  -0.276  16.9270  -1.9947   6.6747
 85B  C4   C  C      0   0.358  18.2445  -2.4212   6.7959
 85B  C5   C  C1     0  -0.288  19.0159  -2.6103   5.6576
 85B  C6   C  C1     0  -0.321  18.4795  -2.3989   4.3959
 85B  C8   C  CR15   0   0.125  19.6120  -3.7385   8.3913
 85B  C11  C  CR5    0   0.700  18.6079  -1.9358   9.2171
 85B  C14  C  CR6    0   0.131  20.3812  -1.1263  11.8094
 85B  C16  C  CR6    0   0.048  20.8333   0.9983  12.8972
 85B  C18  C  CR6    0   0.041  22.5931  -0.1468  11.6692
 85B  C19  C  CR16   0  -0.363  21.6987  -1.1665  11.3688
 85B  C27  C  CH3    0  -0.695  22.3515   3.2259  10.9021
 85B  C30  C  CT     0   1.078  17.1589  -1.2792   2.0047
 85B  F31  F  F      0  -0.273  16.2457  -0.8374   1.1546
 85B  F32  F  F      0  -0.298  18.0007  -0.2854   2.2768
 85B  F33  F  F      0  -0.301  17.8564  -2.2358   1.3860
 85B  N7   N  NR5    0  -0.640  18.7948  -2.6903   8.0641
 85B  N9   N  N      0  -0.261  19.9416  -3.7180   9.6311
 85B  N10  N  NR5    0  -0.368  19.3266  -2.6216  10.1436
 85B  O25  O  OC    -1  -0.604  23.1618   4.0825  14.3864
 85B  O26  O  O      0  -0.593  22.1633   5.2526  12.7710
 85B  H1   H  HCH2   0   0.278  18.4417  -2.0324  11.9180
 85B  H2   H  HCH2   0   0.285  19.7654  -3.1714  12.0555
 85B  H3   H  HCR6   0   0.243  18.9392   0.0066  12.9112
 85B  H4   H  HCH3   0   0.244  24.2230   0.5629  10.4509
 85B  H5   H  HCH3   0   0.240  24.7277  -0.0902  11.9961
 85B  H6   H  HCH3   0   0.242  24.2091  -1.1757  10.7074
 85B  H7   H  HCH3   0   0.241  20.2717   3.0648  13.1669
 85B  H8   H  HCH3   0   0.246  19.3575   1.9246  14.1430
 85B  H9   H  HCH3   0   0.243  21.0183   2.3398  14.5736
 85B  H10  H  HCH3   0   0.228  25.2577   3.2113  12.7569
 85B  H11  H  HCH3   0   0.227  24.9839   2.6582  11.0977
 85B  H12  H  HCH3   0   0.221  24.8218   4.3666  11.5001
 85B  H13  H  H      0   0.288  15.3758  -1.4073   5.3226
 85B  H14  H  H      0   0.286  16.3048  -1.8610   7.5473
 85B  H15  H  H      0   0.292  20.0469  -2.9291   5.7393
 85B  H16  H  H      0   0.295  19.1031  -2.5899   3.5342
 85B  H17  H  HCR5   0   0.317  19.9165  -4.4957   7.6863
 85B  H18  H  HCR6   0   0.240  22.0464  -2.0119  10.7841
 85B  H19  H  HCH3   0   0.235  21.2768   3.1498  11.0700
 85B  H20  H  HCH3   0   0.240  22.5349   4.1788  10.4098
 85B  H21  H  HCH3   0   0.224  22.6429   2.4370  10.2053
 85B  O12  O  O      0  -0.491  17.9621  -0.9150   9.3598
 85B  C20  C  CH3    0  -0.719  24.0110  -0.2169  11.1846
 85B  C21  C  CH3    0  -0.730  20.3466   2.1392  13.7403
 85B  C23  C  CT     0   0.098  23.1634   3.1594  12.1848
 85B  O22  O  O2     0  -0.506  23.0683   1.8617  12.8276
 85B  O29  O  O2     0  -0.508  16.5190  -1.7302   3.0907

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
 85B  F31  C30  single    1.324  0.020  1.324
 85B  C30  F33  single    1.336  0.020  1.336
 85B  C30  F32  single    1.331  0.020  1.331
 85B  C30  O29  single    1.339  0.020  1.339
 85B  O29  C1   single    1.382  0.020  1.382
 85B  C1   C6   aromatic  1.386  0.020  1.386
 85B  C1   C2   aromatic  1.386  0.020  1.386
 85B  C6   C5   aromatic  1.387  0.020  1.387
 85B  C2   C3   aromatic  1.383  0.020  1.383
 85B  C5   C4   aromatic  1.388  0.020  1.388
 85B  C3   C4   aromatic  1.390  0.020  1.390
 85B  C4   N7   single    1.408  0.020  1.408
 85B  N7   C8   single    1.369  0.020  1.369
 85B  N7   C11  single    1.391  0.020  1.391
 85B  C8   N9   double    1.283  0.020  1.283
 85B  C11  O12  double    1.216  0.020  1.216
 85B  C11  N10  single    1.358  0.020  1.358
 85B  N9   N10  single    1.358  0.020  1.358
 85B  C20  C18  single    1.500  0.020  1.500
 85B  N10  C13  single    1.444  0.020  1.444
 85B  C19  C18  aromatic  1.389  0.020  1.389
 85B  C19  C14  aromatic  1.390  0.020  1.390
 85B  C27  C23  single    1.519  0.020  1.519
 85B  C18  C17  aromatic  1.402  0.020  1.402
 85B  C28  C23  single    1.528  0.020  1.528
 85B  C13  C14  single    1.507  0.020  1.507
 85B  C14  C15  aromatic  1.386  0.020  1.386
 85B  C23  O22  single    1.451  0.020  1.451
 85B  C23  C24  single    1.561  0.020  1.561
 85B  C17  O22  single    1.356  0.020  1.356
 85B  C17  C16  aromatic  1.398  0.020  1.398
 85B  C15  C16  aromatic  1.393  0.020  1.393
 85B  C16  C21  single    1.500  0.020  1.500
 85B  C24  O26  deloc     1.246  0.020  1.246
 85B  C24  O25  deloc     1.244  0.020  1.244
 85B  C13  H1   single    0.970  0.020  1.090
 85B  C13  H2   single    0.970  0.020  1.090
 85B  C15  H3   single    0.930  0.020  1.080
 85B  C20  H4   single    0.970  0.020  1.090
 85B  C20  H5   single    0.970  0.020  1.090
 85B  C20  H6   single    0.970  0.020  1.090
 85B  C21  H7   single    0.970  0.020  1.090
 85B  C21  H8   single    0.970  0.020  1.090
 85B  C21  H9   single    0.970  0.020  1.090
 85B  C28  H10  single    0.970  0.020  1.090
 85B  C28  H11  single    0.970  0.020  1.090
 85B  C28  H12  single    0.970  0.020  1.090
 85B  C2   H13  single    0.930  0.020  1.080
 85B  C3   H14  single    0.930  0.020  1.080
 85B  C5   H15  single    0.930  0.020  1.080
 85B  C6   H16  single    0.930  0.020  1.080
 85B  C8   H17  single    0.930  0.020  1.080
 85B  C19  H18  single    0.930  0.020  1.080
 85B  C27  H19  single    0.970  0.020  1.090
 85B  C27  H20  single    0.970  0.020  1.090
 85B  C27  H21  single    0.970  0.020  1.090

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
 85B  H2   C13  H1   106.84  3.000
 85B  H2   C13  N10  106.18  3.000
 85B  H1   C13  N10  108.59  3.000
 85B  H2   C13  C14  110.74  3.000
 85B  H1   C13  C14  110.18  3.000
 85B  N10  C13  C14  113.99  3.000
 85B  H3   C15  C16  118.71  3.000
 85B  H3   C15  C14  119.43  3.000
 85B  C16  C15  C14  121.85  3.000
 85B  O22  C17  C18  118.21  3.000
 85B  O22  C17  C16  121.02  3.000
 85B  C18  C17  C16  120.62  3.000
 85B  O26  C24  O25  127.18  3.000
 85B  O25  C24  C23  116.21  3.000
 85B  O26  C24  C23  116.51  3.000
 85B  H12  C28  H11  107.72  3.000
 85B  H12  C28  H10  107.73  3.000
 85B  H11  C28  H10  108.49  3.000
 85B  H12  C28  C23  110.21  3.000
 85B  H11  C28  C23  111.52  3.000
 85B  H10  C28  C23  111.01  3.000
 85B  O29  C1   C6   124.34  3.000
 85B  C6   C1   C2   120.73  3.000
 85B  O29  C1   C2   114.89  3.000
 85B  H13  C2   C3   119.98  3.000
 85B  H13  C2   C1   119.97  3.000
 85B  C3   C2   C1   120.04  3.000
 85B  H14  C3   C4   120.90  3.000
 85B  H14  C3   C2   119.34  3.000
 85B  C4   C3   C2   119.75  3.000
 85B  N7   C4   C5   119.69  3.000
 85B  N7   C4   C3   120.49  3.000
 85B  C5   C4   C3   119.80  3.000
 85B  H15  C5   C6   118.81  3.000
 85B  H15  C5   C4   120.51  3.000
 85B  C6   C5   C4   120.68  3.000
 85B  H16  C6   C5   118.37  3.000
 85B  H16  C6   C1   122.68  3.000
 85B  C5   C6   C1   118.96  3.000
 85B  H17  C8   N9   124.77  3.000
 85B  H17  C8   N7   123.36  3.000
 85B  N9   C8   N7   111.85  3.000
 85B  O12  C11  N10  128.66  3.000
 85B  N10  C11  N7   102.74  3.000
 85B  O12  C11  N7   128.60  3.000
 85B  C19  C14  C15  118.63  3.000
 85B  C15  C14  C13  120.30  3.000
 85B  C19  C14  C13  121.01  3.000
 85B  C21  C16  C17  121.51  3.000
 85B  C21  C16  C15  119.96  3.000
 85B  C17  C16  C15  118.52  3.000
 85B  C19  C18  C20  120.29  3.000
 85B  C19  C18  C17  119.00  3.000
 85B  C20  C18  C17  120.70  3.000
 85B  H18  C19  C18  118.83  3.000
 85B  H18  C19  C14  119.81  3.000
 85B  C18  C19  C14  121.36  3.000
 85B  H21  C27  H20  107.40  3.000
 85B  H21  C27  H19  108.11  3.000
 85B  H20  C27  H19  107.27  3.000
 85B  H21  C27  C23  111.37  3.000
 85B  H20  C27  C23  109.28  3.000
 85B  H19  C27  C23  113.18  3.000
 85B  O29  C30  F33  112.59  3.000
 85B  O29  C30  F32  112.83  3.000
 85B  F33  C30  F32  107.41  3.000
 85B  O29  C30  F31  107.68  3.000
 85B  F32  C30  F31  108.58  3.000
 85B  F33  C30  F31  107.57  3.000
 85B  C11  N7   C8   107.31  3.000
 85B  C11  N7   C4   126.19  3.000
 85B  C8   N7   C4   126.50  3.000
 85B  N10  N9   C8   105.14  3.000
 85B  N9   N10  C11  112.95  3.000
 85B  N9   N10  C13  121.83  3.000
 85B  C11  N10  C13  125.21  3.000
 85B  H6   C20  H5   108.00  3.000
 85B  H6   C20  H4   107.40  3.000
 85B  H5   C20  H4   106.84  3.000
 85B  H6   C20  C18  110.77  3.000
 85B  H5   C20  C18  112.06  3.000
 85B  H4   C20  C18  111.55  3.000
 85B  H9   C21  H8   108.28  3.000
 85B  H9   C21  H7   106.75  3.000
 85B  H8   C21  H7   107.40  3.000
 85B  H9   C21  C16  111.72  3.000
 85B  H8   C21  C16  110.65  3.000
 85B  H7   C21  C16  111.84  3.000
 85B  O22  C23  C27  112.21  3.000
 85B  O22  C23  C28  105.65  3.000
 85B  C27  C23  C28  109.68  3.000
 85B  O22  C23  C24  108.76  3.000
 85B  C28  C23  C24  106.92  3.000
 85B  C27  C23  C24  113.22  3.000
 85B  C23  O22  C17  122.15  3.000
 85B  C30  O29  C1   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
 85B  CONST_01  C18  C19  C14  C15     0.00   0.0  0
 85B  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 85B  CONST_03  C14  C19  C18  C17     0.00   0.0  0
 85B  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 85B  CONST_05  C4   C5   C6   C1      0.00   0.0  0
 85B  CONST_06  C4   C3   C2   C1      0.00   0.0  0
 85B  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 85B  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 85B  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 85B  CONST_10  C6   C5   C4   C3      0.00   0.0  0
 85B  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 85B  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 85B  CONST_13  N7   C4   C3   C2    180.00   0.0  0
 85B  CONST_14  N7   C4   C5   C6    180.00   0.0  0
 85B  CONST_15  N9   C8   N7   C4    180.00   0.0  0
 85B  CONST_16  N10  C11  N7   C4    180.00   0.0  0
 85B  CONST_17  N10  C11  N7   C8      0.00   0.0  0
 85B  CONST_18  C11  N10  N9   C8      0.00   0.0  0
 85B  CONST_19  N9   C8   N7   C11     0.00   0.0  0
 85B  CONST_20  N10  N9   C8   N7      0.00   0.0  0
 85B  CONST_21  N9   N10  C11  N7      0.00   0.0  0
 85B  CONST_22  C18  C19  C14  C13   180.00   0.0  0
 85B  CONST_23  C16  C15  C14  C13   180.00   0.0  0
 85B  CONST_24  O22  C17  C16  C15   180.00   0.0  0
 85B  CONST_25  C14  C19  C18  C20   180.00   0.0  0
 85B  CONST_26  C16  C17  C18  C20   180.00   0.0  0
 85B  CONST_27  C18  C17  C16  C21   180.00   0.0  0
 85B  CONST_28  C14  C15  C16  C21   180.00   0.0  0
 85B  CONST_29  O29  C1   C2   C3    180.00   0.0  0
 85B  CONST_30  O29  C1   C6   C5    180.00   0.0  0
 85B  CONST_31  O22  C17  C18  C19   180.00   0.0  0
 85B  CONST_32  N7   C11  N10  C13   180.00   0.0  0
 85B  CONST_33  C8   N9   N10  C13   180.00   0.0  0
 85B  CONST_34  O12  C11  N7   C4      0.00   0.0  0
 85B  CONST_35  O12  C11  N7   C8    180.00   0.0  0
 85B  CONST_36  O12  C11  N10  N9    180.00   0.0  0
 85B  CONST_37  H18  C19  C14  C15   180.00   0.0  0
 85B  CONST_38  H18  C19  C18  C17   180.00   0.0  0
 85B  CONST_39  H3   C15  C16  C17   180.00   0.0  0
 85B  CONST_40  H15  C5   C6   C1    180.00   0.0  0
 85B  CONST_41  H14  C3   C2   C1    180.00   0.0  0
 85B  CONST_42  H16  C6   C1   C2    180.00   0.0  0
 85B  CONST_43  H15  C5   C4   C3    180.00   0.0  0
 85B  CONST_44  H16  C6   C5   C4    180.00   0.0  0
 85B  CONST_45  H13  C2   C3   C4    180.00   0.0  0
 85B  CONST_46  H14  C3   C4   C5    180.00   0.0  0
 85B  CONST_47  H13  C2   C1   C6    180.00   0.0  0
 85B  CONST_48  H3   C15  C14  C19   180.00   0.0  0
 85B  CONST_49  H15  C5   C4   N7      0.00   0.0  0
 85B  CONST_50  H14  C3   C4   N7      0.00   0.0  0
 85B  CONST_51  H17  C8   N7   C4      0.00   0.0  0
 85B  CONST_52  H17  C8   N7   C11   180.00   0.0  0
 85B  CONST_53  H17  C8   N9   N10   180.00   0.0  0
 85B  CONST_54  O12  C11  N10  C13     0.00   0.0  0
 85B  Var_01    C8   N7   C4   C3    138.63  30.0  2
 85B  Var_02    C11  N7   C4   C3    -41.46  30.0  2
 85B  Var_03    C8   N7   C4   C5    -40.03  30.0  2
 85B  Var_04    C11  N7   C4   C5    139.89  30.0  2
 85B  Var_05    N10  C13  C14  C15   128.14  30.0  2
 85B  Var_06    C14  C13  N10  C11   -77.35  30.0  3
 85B  Var_07    N9   N10  C13  C14   103.55  30.0  1
 85B  Var_08    N10  C13  C14  C19   -54.88  30.0  2
 85B  Var_09    C30  O29  C1   C2    148.47  30.0  2
 85B  Var_10    C30  O29  C1   C6    -33.93  30.0  2
 85B  Var_11    C23  O22  C17  C16   -81.18  30.0  2
 85B  Var_12    C23  O22  C17  C18   103.25  30.0  2
 85B  Var_13    H1   C13  C14  C15     5.78  30.0  2
 85B  Var_14    H2   C13  C14  C15  -112.20  30.0  2
 85B  Var_15    H7   C21  C16  C15  -110.00  30.0  2
 85B  Var_16    H8   C21  C16  C15     9.69  30.0  2
 85B  Var_17    H9   C21  C16  C15   130.41  30.0  2
 85B  Var_18    H4   C20  C18  C17   -67.66  30.0  2
 85B  Var_19    H5   C20  C18  C17    52.08  30.0  2
 85B  Var_20    H6   C20  C18  C17   172.76  30.0  2
 85B  Var_21    H7   C21  C16  C17    70.88  30.0  2
 85B  Var_22    H8   C21  C16  C17  -169.43  30.0  2
 85B  Var_23    H9   C21  C16  C17   -48.71  30.0  2
 85B  Var_24    H1   C13  N10  C11    45.88  30.0  3
 85B  Var_25    H2   C13  N10  C11   160.45  30.0  3
 85B  Var_26    H4   C20  C18  C19   113.39  30.0  2
 85B  Var_27    H5   C20  C18  C19  -126.87  30.0  2
 85B  Var_28    H6   C20  C18  C19    -6.20  30.0  2
 85B  Var_29    H1   C13  C14  C19  -177.25  30.0  2
 85B  Var_30    H2   C13  C14  C19    64.77  30.0  2
 85B  Var_31    H1   C13  N10  N9   -133.22  30.0  3
 85B  Var_32    H2   C13  N10  N9    -18.64  30.0  3
 85B  Var_33    C27  C23  O22  C17   -11.84  30.0  3
 85B  Var_34    C28  C23  O22  C17  -131.32  30.0  3
 85B  Var_35    C24  C23  O22  C17   114.20  30.0  3
 85B  Var_36    F31  C30  O29  C1   -163.75  30.0  3
 85B  Var_37    F33  C30  O29  C1     77.84  30.0  3
 85B  Var_38    F32  C30  O29  C1    -43.95  30.0  3
 85B  Var_39    O26  C24  C23  C28   101.30  30.0  3
 85B  Var_40    O25  C24  C23  C28   -75.26  30.0  3
 85B  Var_41    O26  C24  C23  C27   -19.59  30.0  3
 85B  Var_42    O25  C24  C23  C27   163.84  30.0  3
 85B  Var_43    O26  C24  C23  O22  -145.05  30.0  3
 85B  Var_44    O25  C24  C23  O22    38.38  30.0  3
 85B  Var_45    H19  C27  C23  C24   -57.42  30.0  3
 85B  Var_46    H20  C27  C23  C24    62.04  30.0  3
 85B  Var_47    H21  C27  C23  C24  -179.47  30.0  3
 85B  Var_48    H10  C28  C23  C24    62.55  30.0  3
 85B  Var_49    H11  C28  C23  C24  -176.33  30.0  3
 85B  Var_50    H12  C28  C23  C24   -56.73  30.0  3
 85B  Var_51    H19  C27  C23  C28  -176.74  30.0  3
 85B  Var_52    H20  C27  C23  C28   -57.27  30.0  3
 85B  Var_53    H21  C27  C23  C28    61.22  30.0  3
 85B  Var_54    H10  C28  C23  C27  -174.33  30.0  3
 85B  Var_55    H11  C28  C23  C27   -53.21  30.0  3
 85B  Var_56    H12  C28  C23  C27    66.39  30.0  3
 85B  Var_57    H19  C27  C23  O22    66.16  30.0  3
 85B  Var_58    H20  C27  C23  O22  -174.37  30.0  3
 85B  Var_59    H21  C27  C23  O22   -55.88  30.0  3
 85B  Var_60    H10  C28  C23  O22   -53.19  30.0  3
 85B  Var_61    H11  C28  C23  O22    67.93  30.0  3
 85B  Var_62    H12  C28  C23  O22  -172.47  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
 85B  plan-1  C1   0.020
 85B  plan-1  C2   0.020
 85B  plan-1  C3   0.020
 85B  plan-1  C4   0.020
 85B  plan-1  C5   0.020
 85B  plan-1  C6   0.020
 85B  plan-1  N7   0.020
 85B  plan-1  H13  0.020
 85B  plan-1  H14  0.020
 85B  plan-1  H15  0.020
 85B  plan-1  H16  0.020
 85B  plan-1  O29  0.020
 85B  plan-2  C13  0.020
 85B  plan-2  C15  0.020
 85B  plan-2  C17  0.020
 85B  plan-2  C14  0.020
 85B  plan-2  C16  0.020
 85B  plan-2  C18  0.020
 85B  plan-2  C19  0.020
 85B  plan-2  H3   0.020
 85B  plan-2  H18  0.020
 85B  plan-2  C20  0.020
 85B  plan-2  C21  0.020
 85B  plan-2  O22  0.020
 85B  plan-3  C13  0.020
 85B  plan-3  C4   0.020
 85B  plan-3  C8   0.020
 85B  plan-3  C11  0.020
 85B  plan-3  N7   0.020
 85B  plan-3  N9   0.020
 85B  plan-3  N10  0.020
 85B  plan-3  H17  0.020
 85B  plan-3  O12  0.020
 85B  plan-4  C24  0.020
 85B  plan-4  O25  0.020
 85B  plan-4  O26  0.020
 85B  plan-4  C23  0.020

