# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 03:13:33 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  55  33  .  2022-09-16  2022-11-17
;
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  -0.367  19.3127  -2.2216  11.6078
 85B  C15  C  CR16  0  -0.385  19.9350  -0.0183  12.6297
 85B  C17  C  CR6   0   0.264  22.1225   0.9232  12.3930
 85B  C24  C  C     0   0.557  22.8023   4.2322  12.9813
 85B  C28  C  CH3   0  -0.661  24.6339   3.2913  11.6384
 85B  C1   C  CR6   0   0.318  17.4339  -2.1099   4.2540
 85B  C2   C  CR16  0  -0.295  16.5991  -1.8386   5.3242
 85B  C3   C  CR16  0  -0.281  17.0551  -2.0509   6.6148
 85B  C4   C  CR6   0   0.364  18.3489  -2.5149   6.8221
 85B  C5   C  CR16  0  -0.292  19.1822  -2.7712   5.7401
 85B  C6   C  CR16  0  -0.293  18.7203  -2.5816   4.4474
 85B  C8   C  CR15  0   0.126  19.5416  -3.8442   8.5417
 85B  C11  C  CR5   0   0.702  18.6115  -1.9485   9.2382
 85B  C14  C  CR6   0   0.130  20.2946  -1.1029  11.8453
 85B  C16  C  CR6   0   0.064  20.8349   1.0027  12.9249
 85B  C18  C  CR6   0   0.056  22.5112  -0.1566  11.5927
 85B  C19  C  CR16  0  -0.362  21.5862  -1.1617  11.3369
 85B  C27  C  CH3   0  -0.701  22.2894   3.1687  10.7692
 85B  C30  C  CT    0   1.073  17.1327  -0.8062   2.3355
 85B  F31  F  F     0  -0.275  16.5944  -0.9046   1.1312
 85B  F32  F  F     0  -0.298  16.5597   0.2188   2.9689
 85B  F33  F  F     0  -0.298  18.4243  -0.5027   2.1954
 85B  N7   N  NR5   0  -0.640  18.8125  -2.7617   8.1283
 85B  N9   N  N     0  -0.260  19.8034  -3.7924   9.7966
 85B  N10  N  NR5   0  -0.371  19.2337  -2.6384  10.2298
 85B  O22  O  O2    0  -0.504  23.0640   1.8588  12.7197
 85B  O25  O  OH1   0  -0.585  23.3085   4.0357  14.1890
 85B  O26  O  O     0  -0.424  22.1859   5.2195  12.6710
 85B  H1   H  HCH2  0   0.280  18.3176  -1.9274  11.9445
 85B  H2   H  HCH2  0   0.288  19.5930  -3.1066  12.1796
 85B  H3   H  HCR6  0   0.248  18.9307   0.0382  13.0354
 85B  H4   H  HCH3  0   0.247  24.0701   0.4983  10.2547
 85B  H5   H  HCH3  0   0.246  24.6603  -0.0884  11.7983
 85B  H6   H  HCH3  0   0.249  24.0713  -1.2252  10.5864
 85B  H7   H  HCH3  0   0.244  20.3112   3.0735  13.2440
 85B  H8   H  HCH3  0   0.259  19.4438   1.9380  14.2565
 85B  H9   H  HCH3  0   0.249  21.1253   2.3187  14.6099
 85B  H10  H  HCH3  0   0.250  25.2848   3.1556  12.5013
 85B  H11  H  HCH3  0   0.254  24.9214   2.5725  10.8721
 85B  H12  H  HCH3  0   0.243  24.8031   4.2914  11.2378
 85B  H13  H  HCR6  0   0.288  15.5868  -1.4946   5.1591
 85B  H14  H  HCR6  0   0.287  16.3908  -1.8711   7.4475
 85B  H15  H  HCR6  0   0.291  20.1958  -3.1183   5.8951
 85B  H16  H  HCR6  0   0.289  19.3622  -2.8070   3.6064
 85B  H17  H  HCR5  0   0.318  19.8340  -4.6484   7.8852
 85B  H18  H  HCR6  0   0.244  21.8906  -2.0074  10.7298
 85B  H19  H  HCH3  0   0.255  21.2239   3.1030  10.9889
 85B  H20  H  HCH3  0   0.261  22.4644   4.1097  10.2508
 85B  H21  H  HCH3  0   0.256  22.5464   2.3648  10.0794
 85B  H22  H  HOH1  0   0.480  23.1000   4.7910  14.7600
 85B  O12  O  O     0  -0.489  18.0283  -0.8836   9.3031
 85B  C20  C  CH3   0  -0.724  23.9003  -0.2472  11.0335
 85B  C21  C  CH3   0  -0.744  20.4131   2.1423  13.8046
 85B  O29  O  O2    0  -0.520  16.9418  -1.9736   2.9631
 85B  C23  C  CT    0   0.090  23.1616   3.1009  12.0108

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    1.323  0.020  1.323
 85B  C30  F33  single    1.334  0.020  1.334
 85B  C30  F32  single    1.334  0.020  1.334
 85B  C30  O29  single    1.339  0.020  1.339
 85B  O29  C1   single    1.388  0.020  1.388
 85B  C1   C6   aromatic  1.384  0.020  1.384
 85B  C1   C2   aromatic  1.384  0.020  1.384
 85B  C6   C5   aromatic  1.386  0.020  1.386
 85B  C2   C3   aromatic  1.385  0.020  1.385
 85B  C5   C4   aromatic  1.390  0.020  1.390
 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    1.390  0.020  1.390
 85B  C8   N9   double    1.283  0.020  1.283
 85B  C11  O12  double    1.216  0.020  1.216
 85B  C11  N10  single    1.359  0.020  1.359
 85B  N9   N10  single    1.358  0.020  1.358
 85B  C20  C18  single    1.500  0.020  1.500
 85B  N10  C13  single    1.442  0.020  1.442
 85B  C19  C18  aromatic  1.390  0.020  1.390
 85B  C19  C14  aromatic  1.389  0.020  1.389
 85B  C27  C23  single    1.519  0.020  1.519
 85B  C18  C17  aromatic  1.399  0.020  1.399
 85B  C28  C23  single    1.531  0.020  1.531
 85B  C13  C14  single    1.507  0.020  1.507
 85B  C14  C15  aromatic  1.386  0.020  1.386
 85B  C23  O22  single    1.433  0.020  1.433
 85B  C23  C24  single    1.533  0.020  1.533
 85B  C17  O22  single    1.367  0.020  1.367
 85B  C17  C16  aromatic  1.395  0.020  1.395
 85B  C15  C16  aromatic  1.393  0.020  1.393
 85B  C16  C21  single    1.500  0.020  1.500
 85B  C24  O26  double    1.205  0.020  1.205
 85B  C24  O25  single    1.324  0.020  1.324
 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
 85B  O25  H22  single    0.850  0.020  0.980

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   106.95  3.000
 85B  H2   C13  N10  106.30  3.000
 85B  H1   C13  N10  108.84  3.000
 85B  H2   C13  C14  110.63  3.000
 85B  H1   C13  C14  110.20  3.000
 85B  N10  C13  C14  113.63  3.000
 85B  H3   C15  C16  118.74  3.000
 85B  H3   C15  C14  119.52  3.000
 85B  C16  C15  C14  121.74  3.000
 85B  O22  C17  C18  118.26  3.000
 85B  O22  C17  C16  120.36  3.000
 85B  C18  C17  C16  121.23  3.000
 85B  O26  C24  O25  123.52  3.000
 85B  O25  C24  C23  112.22  3.000
 85B  O26  C24  C23  124.17  3.000
 85B  H12  C28  H11  107.80  3.000
 85B  H12  C28  H10  108.21  3.000
 85B  H11  C28  H10  108.50  3.000
 85B  H12  C28  C23  110.66  3.000
 85B  H11  C28  C23  110.06  3.000
 85B  H10  C28  C23  111.51  3.000
 85B  O29  C1   C6   119.53  3.000
 85B  C6   C1   C2   121.29  3.000
 85B  O29  C1   C2   119.08  3.000
 85B  H13  C2   C3   119.93  3.000
 85B  H13  C2   C1   120.57  3.000
 85B  C3   C2   C1   119.47  3.000
 85B  H14  C3   C4   120.86  3.000
 85B  H14  C3   C2   119.36  3.000
 85B  C4   C3   C2   119.77  3.000
 85B  N7   C4   C5   119.51  3.000
 85B  N7   C4   C3   120.23  3.000
 85B  C5   C4   C3   120.25  3.000
 85B  H15  C5   C6   119.31  3.000
 85B  H15  C5   C4   120.61  3.000
 85B  C6   C5   C4   120.08  3.000
 85B  H16  C6   C5   119.93  3.000
 85B  H16  C6   C1   120.93  3.000
 85B  C5   C6   C1   119.14  3.000
 85B  H17  C8   N9   124.77  3.000
 85B  H17  C8   N7   123.38  3.000
 85B  N9   C8   N7   111.84  3.000
 85B  O12  C11  N10  128.70  3.000
 85B  N10  C11  N7   102.67  3.000
 85B  O12  C11  N7   128.62  3.000
 85B  C19  C14  C15  118.78  3.000
 85B  C15  C14  C13  120.07  3.000
 85B  C19  C14  C13  121.10  3.000
 85B  C21  C16  C17  121.76  3.000
 85B  C21  C16  C15  119.97  3.000
 85B  C17  C16  C15  118.27  3.000
 85B  C19  C18  C20  120.26  3.000
 85B  C19  C18  C17  118.59  3.000
 85B  C20  C18  C17  121.14  3.000
 85B  H18  C19  C18  118.70  3.000
 85B  H18  C19  C14  119.92  3.000
 85B  C18  C19  C14  121.38  3.000
 85B  H21  C27  H20  107.36  3.000
 85B  H21  C27  H19  108.27  3.000
 85B  H20  C27  H19  107.78  3.000
 85B  H21  C27  C23  110.43  3.000
 85B  H20  C27  C23  109.61  3.000
 85B  H19  C27  C23  113.20  3.000
 85B  O29  C30  F33  112.68  3.000
 85B  O29  C30  F32  112.71  3.000
 85B  F33  C30  F32  106.91  3.000
 85B  O29  C30  F31  107.69  3.000
 85B  F32  C30  F31  108.34  3.000
 85B  F33  C30  F31  108.38  3.000
 85B  C11  N7   C8   107.36  3.000
 85B  C11  N7   C4   126.19  3.000
 85B  C8   N7   C4   126.45  3.000
 85B  N10  N9   C8   105.12  3.000
 85B  N9   N10  C11  113.00  3.000
 85B  N9   N10  C13  121.84  3.000
 85B  C11  N10  C13  125.16  3.000
 85B  C23  O22  C17  121.45  3.000
 85B  H22  O25  C24  109.83  3.000
 85B  H6   C20  H5   108.03  3.000
 85B  H6   C20  H4   107.22  3.000
 85B  H5   C20  H4   107.02  3.000
 85B  H6   C20  C18  110.66  3.000
 85B  H5   C20  C18  112.05  3.000
 85B  H4   C20  C18  111.64  3.000
 85B  H9   C21  H8   107.79  3.000
 85B  H9   C21  H7   107.61  3.000
 85B  H8   C21  H7   106.86  3.000
 85B  H9   C21  C16  111.88  3.000
 85B  H8   C21  C16  110.56  3.000
 85B  H7   C21  C16  111.91  3.000
 85B  C30  O29  C1   118.09  3.000
 85B  O22  C23  C27  113.82  3.000
 85B  O22  C23  C28  107.08  3.000
 85B  C27  C23  C28  110.36  3.000
 85B  O22  C23  C24  108.08  3.000
 85B  C28  C23  C24  106.71  3.000
 85B  C27  C23  C24  110.48  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  CONST_55  H22  O25  C24  C23   180.00   0.0  0
 85B  CONST_56  H22  O25  C24  O26     0.00   0.0  0
 85B  Var_01    C8   N7   C4   C3    136.67  30.0  2
 85B  Var_02    C11  N7   C4   C3    -43.25  30.0  2
 85B  Var_03    C8   N7   C4   C5    -41.68  30.0  2
 85B  Var_04    C11  N7   C4   C5    138.40  30.0  2
 85B  Var_05    N10  C13  C14  C15   134.13  30.0  1
 85B  Var_06    C14  C13  N10  C11   -74.96  30.0  3
 85B  Var_07    N9   N10  C13  C14   104.60  30.0  1
 85B  Var_08    N10  C13  C14  C19   -48.66  30.0  1
 85B  Var_09    C30  O29  C1   C2     93.61  30.0  2
 85B  Var_10    C30  O29  C1   C6    -89.85  30.0  2
 85B  Var_11    C23  O22  C17  C16   -85.18  30.0  2
 85B  Var_12    C23  O22  C17  C18    99.18  30.0  2
 85B  Var_13    H1   C13  C14  C15    11.67  30.0  1
 85B  Var_14    H2   C13  C14  C15  -106.39  30.0  1
 85B  Var_15    H7   C21  C16  C15  -109.61  30.0  2
 85B  Var_16    H8   C21  C16  C15     9.38  30.0  2
 85B  Var_17    H9   C21  C16  C15   129.53  30.0  2
 85B  Var_18    H4   C20  C18  C17   -70.43  30.0  2
 85B  Var_19    H5   C20  C18  C17    49.59  30.0  2
 85B  Var_20    H6   C20  C18  C17   170.23  30.0  2
 85B  Var_21    H7   C21  C16  C17    70.96  30.0  2
 85B  Var_22    H8   C21  C16  C17  -170.04  30.0  2
 85B  Var_23    H9   C21  C16  C17   -49.89  30.0  2
 85B  Var_24    H1   C13  N10  C11    48.24  30.0  3
 85B  Var_25    H2   C13  N10  C11   163.12  30.0  3
 85B  Var_26    H4   C20  C18  C19   110.44  30.0  2
 85B  Var_27    H5   C20  C18  C19  -129.54  30.0  2
 85B  Var_28    H6   C20  C18  C19    -8.90  30.0  2
 85B  Var_29    H1   C13  C14  C19  -171.12  30.0  1
 85B  Var_30    H2   C13  C14  C19    70.82  30.0  1
 85B  Var_31    H1   C13  N10  N9   -132.19  30.0  3
 85B  Var_32    H2   C13  N10  N9    -17.31  30.0  3
 85B  Var_33    C27  C23  O22  C17    -8.89  30.0  3
 85B  Var_34    C28  C23  O22  C17  -131.13  30.0  3
 85B  Var_35    C24  C23  O22  C17   114.24  30.0  3
 85B  Var_36    F31  C30  O29  C1    179.65  30.0  3
 85B  Var_37    F33  C30  O29  C1     60.19  30.0  3
 85B  Var_38    F32  C30  O29  C1    -60.92  30.0  3
 85B  Var_39    O26  C24  C23  C28   102.10  30.0  3
 85B  Var_40    O25  C24  C23  C28   -74.56  30.0  3
 85B  Var_41    O26  C24  C23  C27   -17.90  30.0  3
 85B  Var_42    O25  C24  C23  C27   165.45  30.0  3
 85B  Var_43    O26  C24  C23  O22  -143.03  30.0  3
 85B  Var_44    O25  C24  C23  O22    40.32  30.0  3
 85B  Var_45    H19  C27  C23  C24   -58.49  30.0  3
 85B  Var_46    H20  C27  C23  C24    61.86  30.0  3
 85B  Var_47    H21  C27  C23  C24   179.93  30.0  3
 85B  Var_48    H10  C28  C23  C24    65.13  30.0  3
 85B  Var_49    H11  C28  C23  C24  -174.42  30.0  3
 85B  Var_50    H12  C28  C23  C24   -55.37  30.0  3
 85B  Var_51    H19  C27  C23  C28  -176.27  30.0  3
 85B  Var_52    H20  C27  C23  C28   -55.92  30.0  3
 85B  Var_53    H21  C27  C23  C28    62.15  30.0  3
 85B  Var_54    H10  C28  C23  C27  -174.80  30.0  3
 85B  Var_55    H11  C28  C23  C27   -54.35  30.0  3
 85B  Var_56    H12  C28  C23  C27    64.70  30.0  3
 85B  Var_57    H19  C27  C23  O22    63.32  30.0  3
 85B  Var_58    H20  C27  C23  O22  -176.33  30.0  3
 85B  Var_59    H21  C27  C23  O22   -58.26  30.0  3
 85B  Var_60    H10  C28  C23  O22   -50.42  30.0  3
 85B  Var_61    H11  C28  C23  O22    70.03  30.0  3
 85B  Var_62    H12  C28  C23  O22  -170.92  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  O22  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-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  H22  0.020
 85B  plan-4  C23  0.020

