# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 05:47:59 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: (2~{S})-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)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
 82K  82K  "(2S)-2-[[4-hexoxy-3-[[[4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]methyl]butanoic acid"  ligand  65  34  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_82K
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
 82K  C1   C  C      0   0.399  19.8180  -2.5954  35.0235
 82K  C10  C  CR16   0  -0.366  19.8220   3.5359  35.4736
 82K  C11  C  CR16   0  -0.316  20.2391   2.2612  35.1025
 82K  C12  C  CH2    0  -0.314  16.0558   3.0556  35.5285
 82K  C13  C  C      0   0.531  14.4336   3.6870  37.2372
 82K  C14  C  C      0  -0.019  14.2086   3.9961  38.6844
 82K  C15  C  C1     0  -0.256  12.9656   3.7054  39.2413
 82K  C16  C  C1     0  -0.254  12.7082   3.9968  40.5676
 82K  C17  C  C      0  -0.193  13.6867   4.6082  41.3474
 82K  C18  C  C1     0  -0.268  14.9198   4.9205  40.7951
 82K  C19  C  C1     0  -0.273  15.1790   4.6108  39.4669
 82K  C2   C  CH1    0  -0.315  19.5839  -1.1885  35.6167
 82K  C20  C  CT     0   1.052  13.3676   4.9207  42.7773
 82K  C21  C  CH2    0  -0.191  18.8384   6.1286  36.0408
 82K  C22  C  CH2    0  -0.461  18.0379   7.3659  36.3916
 82K  C23  C  CH2    0  -0.431  16.8700   7.6687  35.4450
 82K  C24  C  CH2    0  -0.442  15.5328   7.1052  35.9220
 82K  C25  C  CH2    0  -0.427  14.4109   7.2090  34.8936
 82K  C26  C  CH3    0  -0.665  14.0403   8.6368  34.5152
 82K  C3   C  CH2    0  -0.401  20.4962  -0.8957  36.8027
 82K  C4   C  CH3    0  -0.664  20.3044  -1.8607  37.9654
 82K  C5   C  CH2    0  -0.509  19.7689  -0.1513  34.4947
 82K  C6   C  CR6    0   0.138  19.3342   1.2342  34.8809
 82K  C7   C  CR16   0  -0.347  17.9805   1.5296  35.0438
 82K  C8   C  CR6    0  -0.030  17.5288   2.7871  35.4101
 82K  C9   C  CR6    0   0.363  18.4682   3.8067  35.6343
 82K  F30  F  F      0  -0.300  14.3646   5.5488  43.4048
 82K  F31  F  F      0  -0.312  13.1013   3.8096  43.4785
 82K  F32  F  F      0  -0.312  12.2826   5.7009  42.8774
 82K  N27  N  NH1    0  -0.637  15.6718   3.2998  36.9070
 82K  O25  O  O      0  -0.608  18.8087  -3.2992  34.8141
 82K  O26  O  OC    -1  -0.612  21.0023  -2.8979  34.7669
 82K  O28  O  O      0  -0.483  13.5267   3.7922  36.4219
 82K  O33  O  O2     0  -0.466  17.9736   5.0057  35.9980
 82K  H1   H  HCR6   0   0.273  20.5680   4.3031  35.6315
 82K  H2   H  HCR6   0   0.247  21.3003   2.0756  34.9831
 82K  H3   H  HCH2   0   0.255  15.7733   3.9215  34.9239
 82K  H4   H  HCH2   0   0.261  15.5023   2.2007  35.1318
 82K  H5   H  H      0   0.270  12.1972   3.2399  38.6389
 82K  H6   H  H      0   0.280  11.7402   3.7489  40.9845
 82K  H7   H  H      0   0.276  15.6882   5.4097  41.3774
 82K  H8   H  H      0   0.273  16.1390   4.8812  39.0453
 82K  H9   H  HCH1   0   0.193  18.5435  -1.1286  35.9579
 82K  H10  H  HCH2   0   0.219  19.3209   6.2603  35.0648
 82K  H11  H  HCH2   0   0.229  19.6298   5.9756  36.7829
 82K  H12  H  HCH2   0   0.240  18.7523   8.1927  36.3830
 82K  H13  H  HCH2   0   0.230  17.6768   7.2946  37.4223
 82K  H14  H  HCH2   0   0.214  17.0943   7.2852  34.4433
 82K  H15  H  HCH2   0   0.227  16.7796   8.7514  35.3321
 82K  H16  H  HCH2   0   0.206  15.2366   7.6243  36.8405
 82K  H17  H  HCH2   0   0.243  15.6595   6.0571  36.1965
 82K  H18  H  HCH2   0   0.216  13.5260   6.7013  35.2864
 82K  H19  H  HCH2   0   0.209  14.6998   6.6556  33.9942
 82K  H20  H  HCH3   0   0.225  13.2030   8.6548  33.8163
 82K  H21  H  HCH3   0   0.213  13.7463   9.2133  35.3948
 82K  H22  H  HCH3   0   0.220  14.8698   9.1624  34.0406
 82K  H23  H  HCH2   0   0.200  21.5368  -0.9226  36.4681
 82K  H24  H  HCH2   0   0.209  20.3167   0.1238  37.1571
 82K  H25  H  HCH3   0   0.220  20.9335  -1.5895  38.8144
 82K  H26  H  HCH3   0   0.210  19.2688  -1.8610  38.3118
 82K  H27  H  HCH3   0   0.216  20.5591  -2.8837  37.6848
 82K  H28  H  HCH2   0   0.236  19.1923  -0.4716  33.6209
 82K  H29  H  HCH2   0   0.229  20.8178  -0.1378  34.1874
 82K  H30  H  HCR6   0   0.242  17.2454   0.7512  34.8648
 82K  H31  H  HNH1   0   0.409  16.3437   3.0980  37.6304

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
 82K  C26  C25  single    1.523  0.020  1.523
 82K  C25  C24  single    1.525  0.020  1.525
 82K  O25  C1   deloc     1.248  0.020  1.248
 82K  C24  C23  single    1.527  0.020  1.527
 82K  C5   C6   single    1.503  0.020  1.503
 82K  C5   C2   single    1.539  0.020  1.539
 82K  O26  C1   deloc     1.249  0.020  1.249
 82K  C1   C2   single    1.545  0.020  1.545
 82K  C6   C11  aromatic  1.387  0.020  1.387
 82K  C6   C7   aromatic  1.395  0.020  1.395
 82K  C23  C22  single    1.534  0.020  1.534
 82K  C11  C10  aromatic  1.392  0.020  1.392
 82K  C2   C3   single    1.525  0.020  1.525
 82K  C7   C8   aromatic  1.385  0.020  1.385
 82K  C10  C9   aromatic  1.390  0.020  1.390
 82K  C8   C9   aromatic  1.404  0.020  1.404
 82K  C8   C12  single    1.502  0.020  1.502
 82K  C9   O33  single    1.347  0.020  1.347
 82K  C12  N27  single    1.452  0.020  1.452
 82K  C22  C21  single    1.515  0.020  1.515
 82K  C3   C4   single    1.523  0.020  1.523
 82K  O33  C21  single    1.418  0.020  1.418
 82K  N27  C13  single    1.339  0.020  1.339
 82K  O28  C13  double    1.224  0.020  1.224
 82K  C13  C14  single    1.497  0.020  1.497
 82K  C14  C19  aromatic  1.390  0.020  1.390
 82K  C14  C15  aromatic  1.393  0.020  1.393
 82K  C19  C18  aromatic  1.388  0.020  1.388
 82K  C15  C16  aromatic  1.382  0.020  1.382
 82K  C18  C17  aromatic  1.387  0.020  1.387
 82K  C16  C17  aromatic  1.393  0.020  1.393
 82K  C17  C20  single    1.498  0.020  1.498
 82K  C20  F32  single    1.340  0.020  1.340
 82K  C20  F30  single    1.335  0.020  1.335
 82K  C20  F31  single    1.341  0.020  1.341
 82K  C10  H1   single    0.930  0.020  1.080
 82K  C11  H2   single    0.930  0.020  1.080
 82K  C12  H3   single    0.970  0.020  1.090
 82K  C12  H4   single    0.970  0.020  1.090
 82K  C15  H5   single    0.930  0.020  1.080
 82K  C16  H6   single    0.930  0.020  1.080
 82K  C18  H7   single    0.930  0.020  1.080
 82K  C19  H8   single    0.930  0.020  1.080
 82K  C2   H9   single    0.970  0.020  1.090
 82K  C21  H10  single    0.970  0.020  1.090
 82K  C21  H11  single    0.970  0.020  1.090
 82K  C22  H12  single    0.970  0.020  1.090
 82K  C22  H13  single    0.970  0.020  1.090
 82K  C23  H14  single    0.970  0.020  1.090
 82K  C23  H15  single    0.970  0.020  1.090
 82K  C24  H16  single    0.970  0.020  1.090
 82K  C24  H17  single    0.970  0.020  1.090
 82K  C25  H18  single    0.970  0.020  1.090
 82K  C25  H19  single    0.970  0.020  1.090
 82K  C26  H20  single    0.970  0.020  1.090
 82K  C26  H21  single    0.970  0.020  1.090
 82K  C26  H22  single    0.970  0.020  1.090
 82K  C3   H23  single    0.970  0.020  1.090
 82K  C3   H24  single    0.970  0.020  1.090
 82K  C4   H25  single    0.970  0.020  1.090
 82K  C4   H26  single    0.970  0.020  1.090
 82K  C4   H27  single    0.970  0.020  1.090
 82K  C5   H28  single    0.970  0.020  1.090
 82K  C5   H29  single    0.970  0.020  1.090
 82K  C7   H30  single    0.930  0.020  1.080
 82K  N27  H31  single    0.860  0.020  1.020

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
 82K  O26  C1   O25  126.57  3.000
 82K  O26  C1   C2   116.31  3.000
 82K  O25  C1   C2   117.09  3.000
 82K  H1   C10  C9   121.11  3.000
 82K  H1   C10  C11  118.81  3.000
 82K  C9   C10  C11  120.08  3.000
 82K  H2   C11  C6   119.64  3.000
 82K  H2   C11  C10  118.66  3.000
 82K  C6   C11  C10  121.70  3.000
 82K  H4   C12  H3   106.74  3.000
 82K  H4   C12  N27  110.02  3.000
 82K  H3   C12  N27  108.89  3.000
 82K  H4   C12  C8   109.16  3.000
 82K  H3   C12  C8   110.57  3.000
 82K  N27  C12  C8   111.37  3.000
 82K  O28  C13  N27  123.08  3.000
 82K  O28  C13  C14  120.99  3.000
 82K  N27  C13  C14  115.93  3.000
 82K  C19  C14  C15  119.36  3.000
 82K  C15  C14  C13  118.53  3.000
 82K  C19  C14  C13  122.05  3.000
 82K  H5   C15  C16  119.53  3.000
 82K  H5   C15  C14  120.07  3.000
 82K  C16  C15  C14  120.40  3.000
 82K  H6   C16  C17  120.86  3.000
 82K  H6   C16  C15  119.20  3.000
 82K  C17  C16  C15  119.94  3.000
 82K  C20  C17  C18  121.51  3.000
 82K  C20  C17  C16  118.45  3.000
 82K  C18  C17  C16  120.04  3.000
 82K  H7   C18  C19  118.92  3.000
 82K  H7   C18  C17  121.29  3.000
 82K  C19  C18  C17  119.79  3.000
 82K  H8   C19  C18  118.83  3.000
 82K  H8   C19  C14  120.68  3.000
 82K  C18  C19  C14  120.46  3.000
 82K  H9   C2   C5   107.70  3.000
 82K  H9   C2   C3   108.37  3.000
 82K  C5   C2   C3   111.45  3.000
 82K  H9   C2   C1   108.24  3.000
 82K  C3   C2   C1   112.52  3.000
 82K  C5   C2   C1   108.40  3.000
 82K  F32  C20  F31  106.42  3.000
 82K  F31  C20  F30  107.00  3.000
 82K  F32  C20  F30  107.19  3.000
 82K  F31  C20  C17  111.63  3.000
 82K  F30  C20  C17  112.81  3.000
 82K  F32  C20  C17  111.42  3.000
 82K  H11  C21  H10  107.56  3.000
 82K  H11  C21  O33  110.51  3.000
 82K  H10  C21  O33  109.67  3.000
 82K  H11  C21  C22  109.81  3.000
 82K  H10  C21  C22  109.91  3.000
 82K  O33  C21  C22  109.36  3.000
 82K  H13  C22  H12  105.81  3.000
 82K  H13  C22  C23  110.05  3.000
 82K  H12  C22  C23  110.10  3.000
 82K  H13  C22  C21  109.83  3.000
 82K  H12  C22  C21  105.71  3.000
 82K  C23  C22  C21  114.88  3.000
 82K  H15  C23  H14  105.62  3.000
 82K  H15  C23  C24  109.00  3.000
 82K  H14  C23  C24  109.61  3.000
 82K  H15  C23  C22  108.81  3.000
 82K  H14  C23  C22  109.83  3.000
 82K  C24  C23  C22  113.65  3.000
 82K  H17  C24  H16  106.00  3.000
 82K  H17  C24  C25  108.69  3.000
 82K  H16  C24  C25  109.51  3.000
 82K  H17  C24  C23  109.35  3.000
 82K  H16  C24  C23  108.88  3.000
 82K  C25  C24  C23  114.10  3.000
 82K  H19  C25  H18  105.90  3.000
 82K  H19  C25  C26  109.51  3.000
 82K  H18  C25  C26  109.13  3.000
 82K  H19  C25  C24  108.99  3.000
 82K  H18  C25  C24  108.76  3.000
 82K  C26  C25  C24  114.22  3.000
 82K  H22  C26  H21  107.51  3.000
 82K  H22  C26  H20  107.28  3.000
 82K  H21  C26  H20  107.51  3.000
 82K  H22  C26  C25  112.01  3.000
 82K  H21  C26  C25  111.12  3.000
 82K  H20  C26  C25  111.19  3.000
 82K  H24  C3   H23  106.15  3.000
 82K  H24  C3   C4   108.81  3.000
 82K  H23  C3   C4   109.75  3.000
 82K  H24  C3   C2   109.44  3.000
 82K  H23  C3   C2   109.07  3.000
 82K  C4   C3   C2   113.38  3.000
 82K  H27  C4   H26  107.63  3.000
 82K  H27  C4   H25  107.38  3.000
 82K  H26  C4   H25  107.46  3.000
 82K  H27  C4   C3   111.62  3.000
 82K  H26  C4   C3   111.20  3.000
 82K  H25  C4   C3   111.34  3.000
 82K  H29  C5   H28  106.53  3.000
 82K  H29  C5   C6   109.79  3.000
 82K  H28  C5   C6   108.82  3.000
 82K  H29  C5   C2   109.18  3.000
 82K  H28  C5   C2   108.74  3.000
 82K  C6   C5   C2   113.53  3.000
 82K  C7   C6   C5   120.40  3.000
 82K  C7   C6   C11  117.24  3.000
 82K  C5   C6   C11  122.36  3.000
 82K  H30  C7   C8   118.27  3.000
 82K  H30  C7   C6   119.08  3.000
 82K  C8   C7   C6   122.65  3.000
 82K  C9   C8   C7   118.89  3.000
 82K  C9   C8   C12  120.90  3.000
 82K  C7   C8   C12  120.19  3.000
 82K  O33  C9   C8   116.34  3.000
 82K  O33  C9   C10  124.21  3.000
 82K  C8   C9   C10  119.44  3.000
 82K  H31  N27  C13  119.84  3.000
 82K  H31  N27  C12  118.14  3.000
 82K  C13  N27  C12  121.84  3.000
 82K  C9   O33  C21  119.28  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
 82K  CONST_01  C7   C6   C11  C10     0.00   0.0  0
 82K  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 82K  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 82K  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 82K  CONST_05  C17  C18  C19  C14     0.00   0.0  0
 82K  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 82K  CONST_07  C18  C19  C14  C15     0.00   0.0  0
 82K  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 82K  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 82K  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 82K  CONST_11  C9   C10  C11  C6      0.00   0.0  0
 82K  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 82K  CONST_13  C5   C6   C11  C10   180.00   0.0  0
 82K  CONST_14  C12  C8   C9   C10   180.00   0.0  0
 82K  CONST_15  O33  C9   C10  C11   180.00   0.0  0
 82K  CONST_16  C6   C7   C8   C12   180.00   0.0  0
 82K  CONST_17  C18  C19  C14  C13   180.00   0.0  0
 82K  CONST_18  C16  C15  C14  C13   180.00   0.0  0
 82K  CONST_19  C20  C17  C16  C15   180.00   0.0  0
 82K  CONST_20  C20  C17  C18  C19   180.00   0.0  0
 82K  CONST_21  C8   C7   C6   C5    180.00   0.0  0
 82K  CONST_22  O33  C9   C8   C7    180.00   0.0  0
 82K  CONST_23  H30  C7   C6   C11   180.00   0.0  0
 82K  CONST_24  H7   C18  C19  C14   180.00   0.0  0
 82K  CONST_25  H6   C16  C15  C14   180.00   0.0  0
 82K  CONST_26  H8   C19  C14  C15   180.00   0.0  0
 82K  CONST_27  H7   C18  C17  C16   180.00   0.0  0
 82K  CONST_28  H8   C19  C18  C17   180.00   0.0  0
 82K  CONST_29  H5   C15  C16  C17   180.00   0.0  0
 82K  CONST_30  H6   C16  C17  C18   180.00   0.0  0
 82K  CONST_31  H5   C15  C14  C19   180.00   0.0  0
 82K  CONST_32  H1   C10  C11  C6    180.00   0.0  0
 82K  CONST_33  H2   C11  C6   C7    180.00   0.0  0
 82K  CONST_34  H1   C10  C9   C8    180.00   0.0  0
 82K  CONST_35  H2   C11  C10  C9    180.00   0.0  0
 82K  CONST_36  H30  C7   C8   C9    180.00   0.0  0
 82K  CONST_37  C14  C13  N27  C12   180.00   0.0  0
 82K  CONST_38  H31  N27  C13  C14     0.00   0.0  0
 82K  CONST_39  O28  C13  N27  C12     0.00   0.0  0
 82K  CONST_40  H31  N27  C13  O28   180.00   0.0  0
 82K  Var_01    C21  O33  C9   C10     9.57  30.0  2
 82K  Var_02    C2   C5   C6   C11   108.63  30.0  2
 82K  Var_03    N27  C13  C14  C15  -145.98  30.0  2
 82K  Var_04    O28  C13  C14  C15    34.20  30.0  2
 82K  Var_05    F32  C20  C17  C16   -57.03  30.0  2
 82K  Var_06    F30  C20  C17  C16  -177.66  30.0  2
 82K  Var_07    F31  C20  C17  C16    61.80  30.0  2
 82K  Var_08    F32  C20  C17  C18   122.61  30.0  2
 82K  Var_09    F30  C20  C17  C18     1.97  30.0  2
 82K  Var_10    F31  C20  C17  C18  -118.56  30.0  2
 82K  Var_11    N27  C13  C14  C19    36.72  30.0  2
 82K  Var_12    O28  C13  C14  C19  -143.10  30.0  2
 82K  Var_13    C7   C6   C5   C2    -70.73  30.0  2
 82K  Var_14    C8   C9   O33  C21  -170.39  30.0  1
 82K  Var_15    N27  C12  C8   C7    112.40  30.0  2
 82K  Var_16    N27  C12  C8   C9    -69.19  30.0  2
 82K  Var_17    H28  C5   C6   C11  -130.13  30.0  2
 82K  Var_18    H29  C5   C6   C11   -13.89  30.0  2
 82K  Var_19    H28  C5   C6   C7     50.52  30.0  2
 82K  Var_20    H29  C5   C6   C7    166.75  30.0  2
 82K  Var_21    H3   C12  C8   C7   -126.40  30.0  2
 82K  Var_22    H4   C12  C8   C7     -9.27  30.0  2
 82K  Var_23    H3   C12  C8   C9     52.02  30.0  2
 82K  Var_24    H4   C12  C8   C9    169.14  30.0  2
 82K  Var_25    C8   C12  N27  C13   173.50  30.0  1
 82K  Var_26    C9   O33  C21  C22   176.56  30.0  1
 82K  Var_27    H31  N27  C12  C8    -11.40  30.0  3
 82K  Var_28    H10  C21  O33  C9     55.97  30.0  3
 82K  Var_29    H11  C21  O33  C9    -62.44  30.0  3
 82K  Var_30    C24  C23  C22  C21    94.47  30.0  2
 82K  Var_31    C25  C24  C23  C22  -171.00  30.0  1
 82K  Var_32    C26  C25  C24  C23   -63.00  30.0  1
 82K  Var_33    O33  C21  C22  C23   -56.99  30.0  3
 82K  Var_34    H3   C12  N27  C13    51.32  30.0  1
 82K  Var_35    H4   C12  N27  C13   -65.33  30.0  1
 82K  Var_36    H25  C4   C3   C2   -176.96  30.0  3
 82K  Var_37    H26  C4   C3   C2    -57.15  30.0  3
 82K  Var_38    H27  C4   C3   C2     63.06  30.0  3
 82K  Var_39    H14  C23  C22  C21   -28.72  30.0  2
 82K  Var_40    H15  C23  C22  C21  -143.89  30.0  2
 82K  Var_41    H16  C24  C23  C22    66.34  30.0  1
 82K  Var_42    H17  C24  C23  C22   -49.05  30.0  1
 82K  Var_43    H18  C25  C24  C23   174.84  30.0  1
 82K  Var_44    H19  C25  C24  C23    59.82  30.0  1
 82K  Var_45    H10  C21  C22  C23    63.45  30.0  3
 82K  Var_46    H11  C21  C22  C23  -178.41  30.0  3
 82K  Var_47    H20  C26  C25  C24  -177.22  30.0  3
 82K  Var_48    H21  C26  C25  C24   -57.51  30.0  3
 82K  Var_49    H22  C26  C25  C24    62.76  30.0  3
 82K  Var_50    H12  C22  C23  C24  -146.35  30.0  3
 82K  Var_51    H13  C22  C23  C24   -30.09  30.0  3
 82K  Var_52    H14  C23  C24  C25   -47.69  30.0  3
 82K  Var_53    H15  C23  C24  C25    67.46  30.0  3
 82K  Var_54    H16  C24  C25  C26    59.32  30.0  3
 82K  Var_55    H17  C24  C25  C26   174.69  30.0  3
 82K  Var_56    H12  C22  C21  O33  -178.59  30.0  1
 82K  Var_57    H13  C22  C21  O33    67.69  30.0  1

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
 82K  chir_01  C2  C5  C1  C3  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
 82K  plan-1  C13  0.020
 82K  plan-1  C14  0.020
 82K  plan-1  C15  0.020
 82K  plan-1  C16  0.020
 82K  plan-1  C17  0.020
 82K  plan-1  C18  0.020
 82K  plan-1  C19  0.020
 82K  plan-1  C20  0.020
 82K  plan-1  H5   0.020
 82K  plan-1  H6   0.020
 82K  plan-1  H7   0.020
 82K  plan-1  H8   0.020
 82K  plan-2  C10  0.020
 82K  plan-2  C11  0.020
 82K  plan-2  C12  0.020
 82K  plan-2  C5   0.020
 82K  plan-2  C6   0.020
 82K  plan-2  C7   0.020
 82K  plan-2  C8   0.020
 82K  plan-2  C9   0.020
 82K  plan-2  O33  0.020
 82K  plan-2  H1   0.020
 82K  plan-2  H2   0.020
 82K  plan-2  H30  0.020
 82K  plan-3  C12  0.020
 82K  plan-3  C13  0.020
 82K  plan-3  C14  0.020
 82K  plan-3  N27  0.020
 82K  plan-3  O28  0.020
 82K  plan-3  H31  0.020
 82K  plan-4  C1   0.020
 82K  plan-4  C2   0.020
 82K  plan-4  O25  0.020
 82K  plan-4  O26  0.020

