# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 15:38:53 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: 9beta,14beta,17alpha-cholest-5-ene-3beta,7alpha,25-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 KJX  KJX  "(2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol"
  ligand  76  30  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KJX
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
 KJX  C10  C  CR6   0  -0.127  117.5286  139.3043  140.5587
 KJX  C13  C  CH2   0  -0.444  113.9631  144.2859  141.9314
 KJX  C14  C  CH1   0   0.041  117.1045  142.0973  139.4755
 KJX  C15  C  CH1   0  -0.228  112.5748  143.1657  143.7694
 KJX  C16  C  CH3   0  -0.692  115.4634  142.2413  143.6670
 KJX  C17  C  CR6   0   0.215  118.3977  139.9440  139.4902
 KJX  C18  C  C     0  -0.431  117.1344  137.8949  140.0679
 KJX  C11  C  CH2   0  -0.445  115.2612  143.9157  141.1844
 KJX  C12  C  CH2   0  -0.445  115.4560  139.6665  142.0261
 KJX  C04  C  CT    0  -0.045  114.5586  141.9857  142.4567
 KJX  C05  C  CH1   0  -0.168  115.2179  142.3935  141.1284
 KJX  C06  C  CH1   0  -0.284  116.4980  141.6399  140.7993
 KJX  C07  C  CH1   0  -0.187  116.2327  140.1262  140.7839
 KJX  C08  C  CH1   0  -0.179  113.3580  142.9629  142.4673
 KJX  C09  C  CH2   0  -0.407  114.2142  140.5019  142.3338
 KJX  C19  C  C1    0  -0.363  118.1968  141.1763  139.0265
 KJX  C20  C  CH3   0  -0.682  118.3569  139.1953  141.8517
 KJX  C21  C  C     0  -0.531  119.5374  139.1123  138.9614
 KJX  C22  C  C     0  -0.482  118.3107  137.0438  139.6088
 KJX  C23  C  CH2   0  -0.419  111.4430  144.1924  143.6024
 KJX  C24  C  CR16  0   0.092  119.0669  137.7430  138.4898
 KJX  C25  C  CH3   0  -0.676  112.0253  141.8673  144.3593
 KJX  C26  C  CH2   0  -0.441  110.3140  143.7870  142.6600
 KJX  C27  C  CH2   0  -0.399  109.2138  144.8417  142.6203
 KJX  C28  C  CT    0   0.203  107.9538  144.4674  141.8353
 KJX  C29  C  CH3   0  -0.680  108.2775  144.1058  140.3860
 KJX  C30  C  CH3   0  -0.663  106.9729  145.6396  141.8649
 KJX  O01  O  OH1   0  -0.669  116.0849  142.1780  138.4870
 KJX  O02  O  OH1   0  -0.672  120.2038  137.0208  138.0649
 KJX  O03  O  OH1   0  -0.676  107.3838  143.3479  142.5042
 KJX  H2   H  HCH2  0   0.226  113.2568  144.8020  141.2787
 KJX  H3   H  HCH2  0   0.216  114.1703  144.9735  142.7559
 KJX  H5   H  HCH1  0   0.205  117.5372  143.0966  139.6310
 KJX  H6   H  HCH1  0   0.211  113.2615  143.5993  144.5071
 KJX  H7   H  HCH3  0   0.229  114.9923  141.8812  144.5837
 KJX  H8   H  HCH3  0   0.233  116.4275  141.7384  143.5888
 KJX  H9   H  HCH3  0   0.230  115.6700  143.3031  143.8121
 KJX  H11  H  H     0   0.237  116.5900  137.3727  140.8579
 KJX  H12  H  H     0   0.222  116.4339  138.0054  139.2326
 KJX  H13  H  HCH2  0   0.212  116.1417  144.2617  141.7326
 KJX  H14  H  HCH2  0   0.225  115.3149  144.3621  140.1910
 KJX  H16  H  HCH2  0   0.230  115.1537  138.6232  141.9039
 KJX  H17  H  HCH2  0   0.224  116.1059  139.6840  142.9026
 KJX  H18  H  HCH1  0   0.212  114.4835  142.1323  140.3547
 KJX  H19  H  HCH1  0   0.224  117.2522  141.8640  141.5637
 KJX  H20  H  HCH1  0   0.209  115.5852  139.9369  139.9161
 KJX  H22  H  HCH1  0   0.209  112.6569  142.5771  141.7154
 KJX  H23  H  HCH2  0   0.205  113.4725  140.3747  141.5362
 KJX  H24  H  HCH2  0   0.224  113.7515  140.1168  143.2447
 KJX  H25  H  H     0   0.229  118.8526  141.5565  138.2461
 KJX  H27  H  HCH3  0   0.230  117.8850  138.5247  142.5707
 KJX  H28  H  HCH3  0   0.239  119.3579  138.8056  141.6691
 KJX  H29  H  HCH3  0   0.235  118.4751  140.1690  142.3303
 KJX  H30  H  H     0   0.246  120.0367  139.6417  138.1462
 KJX  H31  H  H     0   0.235  120.2881  138.9599  139.7454
 KJX  H32  H  H     0   0.222  118.9963  136.8425  140.4382
 KJX  H33  H  H     0   0.235  117.9425  136.0729  139.2623
 KJX  H34  H  HCH2  0   0.212  111.0174  144.3833  144.5941
 KJX  H35  H  HCH2  0   0.221  111.8585  145.1503  143.2733
 KJX  H36  H  HCR6  0   0.188  118.3692  137.8918  137.6505
 KJX  H37  H  HCH3  0   0.224  111.3179  142.0788  145.1645
 KJX  H38  H  HCH3  0   0.215  111.5025  141.2674  143.6122
 KJX  H39  H  HCH3  0   0.229  112.8144  141.2457  144.7803
 KJX  H40  H  HCH2  0   0.217  110.7113  143.6298  141.6535
 KJX  H41  H  HCH2  0   0.220  109.8913  142.8301  142.9757
 KJX  H42  H  HCH2  0   0.215  108.9128  145.0845  143.6460
 KJX  H43  H  HCH2  0   0.214  109.6171  145.7682  142.1991
 KJX  H44  H  HCH3  0   0.226  107.3622  143.8904  139.8290
 KJX  H45  H  HCH3  0   0.220  108.7842  144.9283  139.8792
 KJX  H46  H  HCH3  0   0.234  108.9192  143.2264  140.3235
 KJX  H47  H  HCH3  0   0.224  106.0423  145.3825  141.3527
 KJX  H48  H  HCH3  0   0.226  106.7273  145.9195  142.8911
 KJX  H49  H  HCH3  0   0.219  107.3890  146.5172  141.3680
 KJX  H50  H  HOH1  0   0.444  116.4923  142.4543  137.6601
 KJX  H51  H  HOH1  0   0.444  119.9100  136.1609  137.7477
 KJX  H52  H  HOH1  0   0.439  106.5979  143.0772  142.0178

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
 KJX  C10  C17  single  1.519  0.020  1.519
 KJX  C10  C18  single  1.544  0.020  1.544
 KJX  C10  C20  single  1.539  0.020  1.539
 KJX  C13  C08  single  1.550  0.020  1.550
 KJX  C14  C06  single  1.526  0.020  1.526
 KJX  C14  O01  single  1.422  0.020  1.422
 KJX  C15  C08  single  1.533  0.020  1.533
 KJX  C15  C23  single  1.537  0.020  1.537
 KJX  C15  C25  single  1.528  0.020  1.528
 KJX  C16  C04  single  1.533  0.020  1.533
 KJX  C17  C19  double  1.332  0.020  1.332
 KJX  C17  C21  single  1.507  0.020  1.507
 KJX  C18  C22  single  1.523  0.020  1.523
 KJX  C12  C07  single  1.535  0.020  1.535
 KJX  C12  C09  single  1.528  0.020  1.528
 KJX  C04  C05  single  1.538  0.020  1.538
 KJX  C04  C09  single  1.528  0.020  1.528
 KJX  C05  C06  single  1.522  0.020  1.522
 KJX  C06  C07  single  1.537  0.020  1.537
 KJX  C21  C24  single  1.523  0.020  1.523
 KJX  C22  C24  single  1.521  0.020  1.521
 KJX  C23  C26  single  1.525  0.020  1.525
 KJX  C24  O02  single  1.412  0.020  1.412
 KJX  C26  C27  single  1.525  0.020  1.525
 KJX  C27  C28  single  1.531  0.020  1.531
 KJX  C28  C29  single  1.528  0.020  1.528
 KJX  C28  C30  single  1.529  0.020  1.529
 KJX  C28  O03  single  1.423  0.020  1.423
 KJX  C08  C04  single  1.548  0.020  1.548
 KJX  C14  C19  single  1.498  0.020  1.498
 KJX  C05  C11  single  1.524  0.020  1.524
 KJX  C13  H2   single  0.970  0.020  1.090
 KJX  C13  H3   single  0.970  0.020  1.090
 KJX  C14  H5   single  0.970  0.020  1.090
 KJX  C15  H6   single  0.970  0.020  1.090
 KJX  C16  H7   single  0.970  0.020  1.090
 KJX  C16  H8   single  0.970  0.020  1.090
 KJX  C16  H9   single  0.970  0.020  1.090
 KJX  C18  H11  single  0.970  0.020  1.090
 KJX  C18  H12  single  0.970  0.020  1.090
 KJX  C11  H13  single  0.970  0.020  1.090
 KJX  C11  H14  single  0.970  0.020  1.090
 KJX  C12  H16  single  0.970  0.020  1.090
 KJX  C12  H17  single  0.970  0.020  1.090
 KJX  C05  H18  single  0.970  0.020  1.090
 KJX  C06  H19  single  0.970  0.020  1.090
 KJX  C07  H20  single  0.970  0.020  1.090
 KJX  C08  H22  single  0.970  0.020  1.090
 KJX  C09  H23  single  0.970  0.020  1.090
 KJX  C09  H24  single  0.970  0.020  1.090
 KJX  C19  H25  single  0.930  0.020  1.080
 KJX  C20  H27  single  0.970  0.020  1.090
 KJX  C20  H28  single  0.970  0.020  1.090
 KJX  C20  H29  single  0.970  0.020  1.090
 KJX  C21  H30  single  0.970  0.020  1.090
 KJX  C21  H31  single  0.970  0.020  1.090
 KJX  C22  H32  single  0.970  0.020  1.090
 KJX  C22  H33  single  0.970  0.020  1.090
 KJX  C23  H34  single  0.970  0.020  1.090
 KJX  C23  H35  single  0.970  0.020  1.090
 KJX  C24  H36  single  0.970  0.020  1.090
 KJX  C25  H37  single  0.970  0.020  1.090
 KJX  C25  H38  single  0.970  0.020  1.090
 KJX  C25  H39  single  0.970  0.020  1.090
 KJX  C26  H40  single  0.970  0.020  1.090
 KJX  C26  H41  single  0.970  0.020  1.090
 KJX  C27  H42  single  0.970  0.020  1.090
 KJX  C27  H43  single  0.970  0.020  1.090
 KJX  C29  H44  single  0.970  0.020  1.090
 KJX  C29  H45  single  0.970  0.020  1.090
 KJX  C29  H46  single  0.970  0.020  1.090
 KJX  C30  H47  single  0.970  0.020  1.090
 KJX  C30  H48  single  0.970  0.020  1.090
 KJX  C30  H49  single  0.970  0.020  1.090
 KJX  O01  H50  single  0.850  0.020  0.980
 KJX  O02  H51  single  0.850  0.020  0.980
 KJX  O03  H52  single  0.850  0.020  0.980
 KJX  C10  C07  single  1.551  0.020  1.551
 KJX  C13  C11  single  1.543  0.020  1.543

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
 KJX  C20  C10  C07  111.42  3.000
 KJX  C07  C10  C18  108.46  3.000
 KJX  C20  C10  C18  109.87  3.000
 KJX  C07  C10  C17  110.92  3.000
 KJX  C20  C10  C17  108.24  3.000
 KJX  C18  C10  C17  107.88  3.000
 KJX  H3   C13  H2   106.03  3.000
 KJX  H3   C13  C08  110.49  3.000
 KJX  H2   C13  C08  110.96  3.000
 KJX  H3   C13  C11  110.89  3.000
 KJX  H2   C13  C11  111.62  3.000
 KJX  C08  C13  C11  106.92  3.000
 KJX  H5   C14  O01  109.19  3.000
 KJX  H5   C14  C19  108.31  3.000
 KJX  O01  C14  C19  110.44  3.000
 KJX  H5   C14  C06  107.82  3.000
 KJX  C19  C14  C06  111.44  3.000
 KJX  O01  C14  C06  109.57  3.000
 KJX  H6   C15  C25  107.53  3.000
 KJX  H6   C15  C23  105.66  3.000
 KJX  C25  C15  C23  110.16  3.000
 KJX  H6   C15  C08  107.67  3.000
 KJX  C25  C15  C08  113.52  3.000
 KJX  C23  C15  C08  111.85  3.000
 KJX  H9   C16  H8   106.91  3.000
 KJX  H9   C16  H7   106.92  3.000
 KJX  H8   C16  H7   106.84  3.000
 KJX  H9   C16  C04  112.27  3.000
 KJX  H8   C16  C04  112.86  3.000
 KJX  H7   C16  C04  110.69  3.000
 KJX  C21  C17  C19  120.18  3.000
 KJX  C21  C17  C10  116.57  3.000
 KJX  C19  C17  C10  123.26  3.000
 KJX  H12  C18  H11  106.31  3.000
 KJX  H12  C18  C22  108.68  3.000
 KJX  H11  C18  C22  109.62  3.000
 KJX  H12  C18  C10  108.28  3.000
 KJX  H11  C18  C10  109.50  3.000
 KJX  C22  C18  C10  114.14  3.000
 KJX  H14  C11  H13  106.71  3.000
 KJX  H14  C11  C05  112.14  3.000
 KJX  H13  C11  C05  110.94  3.000
 KJX  H14  C11  C13  112.60  3.000
 KJX  H13  C11  C13  111.03  3.000
 KJX  C05  C11  C13  103.51  3.000
 KJX  H17  C12  H16  105.65  3.000
 KJX  H17  C12  C09  108.27  3.000
 KJX  H16  C12  C09  108.63  3.000
 KJX  H17  C12  C07  110.10  3.000
 KJX  H16  C12  C07  109.59  3.000
 KJX  C09  C12  C07  114.23  3.000
 KJX  C09  C04  C08  116.02  3.000
 KJX  C08  C04  C05   99.84  3.000
 KJX  C09  C04  C05  106.54  3.000
 KJX  C08  C04  C16  110.31  3.000
 KJX  C09  C04  C16  111.01  3.000
 KJX  C05  C04  C16  112.63  3.000
 KJX  H18  C05  C06  107.00  3.000
 KJX  H18  C05  C04  104.99  3.000
 KJX  C06  C05  C04  114.59  3.000
 KJX  H18  C05  C11  106.41  3.000
 KJX  C06  C05  C11  118.61  3.000
 KJX  C04  C05  C11  104.20  3.000
 KJX  H19  C06  C07  109.07  3.000
 KJX  H19  C06  C05  109.06  3.000
 KJX  C07  C06  C05  110.17  3.000
 KJX  H19  C06  C14  105.66  3.000
 KJX  C07  C06  C14  110.80  3.000
 KJX  C05  C06  C14  111.93  3.000
 KJX  H20  C07  C06  106.21  3.000
 KJX  H20  C07  C12  106.81  3.000
 KJX  C06  C07  C12  111.97  3.000
 KJX  H20  C07  C10  106.64  3.000
 KJX  C06  C07  C10  112.28  3.000
 KJX  C12  C07  C10  112.43  3.000
 KJX  H22  C08  C04  105.58  3.000
 KJX  H22  C08  C15  107.57  3.000
 KJX  C04  C08  C15  119.05  3.000
 KJX  H22  C08  C13  108.20  3.000
 KJX  C04  C08  C13  103.51  3.000
 KJX  C15  C08  C13  112.34  3.000
 KJX  H24  C09  H23  106.22  3.000
 KJX  H24  C09  C04  111.77  3.000
 KJX  H23  C09  C04  108.87  3.000
 KJX  H24  C09  C12  108.64  3.000
 KJX  H23  C09  C12  109.87  3.000
 KJX  C04  C09  C12  111.34  3.000
 KJX  H25  C19  C17  118.82  3.000
 KJX  H25  C19  C14  116.09  3.000
 KJX  C17  C19  C14  125.07  3.000
 KJX  H29  C20  H28  107.04  3.000
 KJX  H29  C20  H27  107.84  3.000
 KJX  H28  C20  H27  106.75  3.000
 KJX  H29  C20  C10  111.31  3.000
 KJX  H28  C20  C10  112.26  3.000
 KJX  H27  C20  C10  111.38  3.000
 KJX  H31  C21  H30  106.74  3.000
 KJX  H31  C21  C24  107.94  3.000
 KJX  H30  C21  C24  110.23  3.000
 KJX  H31  C21  C17  110.11  3.000
 KJX  H30  C21  C17  109.88  3.000
 KJX  C24  C21  C17  111.80  3.000
 KJX  H33  C22  H32  106.70  3.000
 KJX  H33  C22  C24  110.01  3.000
 KJX  H32  C22  C24  109.31  3.000
 KJX  H33  C22  C18  109.35  3.000
 KJX  H32  C22  C18  110.98  3.000
 KJX  C24  C22  C18  110.42  3.000
 KJX  H35  C23  H34  105.49  3.000
 KJX  H35  C23  C26  109.13  3.000
 KJX  H34  C23  C26  108.54  3.000
 KJX  H35  C23  C15  109.73  3.000
 KJX  H34  C23  C15  107.69  3.000
 KJX  C26  C23  C15  115.76  3.000
 KJX  H36  C24  O02  110.47  3.000
 KJX  H36  C24  C22  107.92  3.000
 KJX  O02  C24  C22  112.74  3.000
 KJX  H36  C24  C21  108.07  3.000
 KJX  O02  C24  C21  107.72  3.000
 KJX  C22  C24  C21  109.83  3.000
 KJX  H39  C25  H38  107.34  3.000
 KJX  H39  C25  H37  107.14  3.000
 KJX  H38  C25  H37  107.50  3.000
 KJX  H39  C25  C15  111.94  3.000
 KJX  H38  C25  C15  112.02  3.000
 KJX  H37  C25  C15  110.66  3.000
 KJX  H41  C26  H40  106.30  3.000
 KJX  H41  C26  C27  109.52  3.000
 KJX  H40  C26  C27  109.74  3.000
 KJX  H41  C26  C23  109.90  3.000
 KJX  H40  C26  C23  109.75  3.000
 KJX  C27  C26  C23  111.49  3.000
 KJX  H43  C27  H42  105.89  3.000
 KJX  H43  C27  C28  108.23  3.000
 KJX  H42  C27  C28  107.94  3.000
 KJX  H43  C27  C26  109.25  3.000
 KJX  H42  C27  C26  109.09  3.000
 KJX  C28  C27  C26  115.98  3.000
 KJX  O03  C28  C30  109.70  3.000
 KJX  O03  C28  C29  110.14  3.000
 KJX  C30  C28  C29  109.61  3.000
 KJX  O03  C28  C27  106.32  3.000
 KJX  C30  C28  C27  109.31  3.000
 KJX  C29  C28  C27  111.70  3.000
 KJX  H46  C29  H45  107.95  3.000
 KJX  H46  C29  H44  107.74  3.000
 KJX  H45  C29  H44  107.51  3.000
 KJX  H46  C29  C28  111.70  3.000
 KJX  H45  C29  C28  111.13  3.000
 KJX  H44  C29  C28  110.64  3.000
 KJX  H49  C30  H48  107.92  3.000
 KJX  H49  C30  H47  107.49  3.000
 KJX  H48  C30  H47  108.02  3.000
 KJX  H49  C30  C28  111.30  3.000
 KJX  H48  C30  C28  111.04  3.000
 KJX  H47  C30  C28  110.91  3.000
 KJX  H50  O01  C14  108.06  3.000
 KJX  H51  O02  C24  108.08  3.000
 KJX  H52  O03  C28  108.09  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
 KJX  Var_01  C14  C19  C17  C10    -0.19   0.0  0
 KJX  Var_02  C21  C17  C19  C14  -179.80   0.0  0
 KJX  Var_03  C24  C21  C17  C10    52.65  30.0  1
 KJX  Var_04  C24  C22  C18  C10   -57.82  30.0  1
 KJX  Var_05  C07  C12  C09  C04   -54.85  30.0  1
 KJX  Var_06  C08  C13  C11  C05     9.01  30.0  1
 KJX  Var_07  C24  C21  C17  C19  -127.70  30.0  1
 KJX  Var_08  H25  C19  C17  C10  -178.86   0.0  0
 KJX  Var_09  H25  C19  C17  C21     1.53   0.0  0
 KJX  Var_10  H30  C21  C17  C10   175.38  30.0  1
 KJX  Var_11  H31  C21  C17  C10   -67.33  30.0  1
 KJX  Var_12  H32  C22  C18  C10    63.56  30.0  1
 KJX  Var_13  H33  C22  C18  C10  -179.00  30.0  1
 KJX  Var_14  H16  C12  C09  C04  -177.52  30.0  1
 KJX  Var_15  H17  C12  C09  C04    68.21  30.0  1
 KJX  Var_16  H2   C13  C11  C05  -112.50  30.0  1
 KJX  Var_17  H3   C13  C11  C05   129.52  30.0  1
 KJX  Var_18  H23  C09  C12  C07    65.84  30.0  1
 KJX  Var_19  H24  C09  C12  C07  -178.36  30.0  1
 KJX  Var_20  H13  C11  C13  C08  -110.08  30.0  1
 KJX  Var_21  H14  C11  C13  C08   130.33  30.0  1
 KJX  Var_22  H30  C21  C17  C19    -4.98  30.0  1
 KJX  Var_23  H31  C21  C17  C19   112.31  30.0  1
 KJX  Var_24  H11  C18  C22  C24   178.95  30.0  1
 KJX  Var_25  H12  C18  C22  C24    63.14  30.0  1
 KJX  Var_26  C27  C26  C23  C15   177.15  30.0  3
 KJX  Var_27  C28  C27  C26  C23  -173.08  30.0  3
 KJX  Var_28  C29  C28  C27  C26   -57.08  30.0  3
 KJX  Var_29  C30  C28  C27  C26  -178.56  30.0  3
 KJX  Var_30  O03  C28  C27  C26    63.09  30.0  3
 KJX  Var_31  H40  C26  C23  C15   -61.04  30.0  3
 KJX  Var_32  H41  C26  C23  C15    55.52  30.0  3
 KJX  Var_33  H42  C27  C26  C23   -50.99  30.0  3
 KJX  Var_34  H43  C27  C26  C23    64.33  30.0  3
 KJX  Var_35  H34  C23  C26  C27    55.98  30.0  1
 KJX  Var_36  H35  C23  C26  C27   -58.51  30.0  1
 KJX  Var_37  H44  C29  C28  C27  -177.17  30.0  3
 KJX  Var_38  H45  C29  C28  C27   -57.81  30.0  3
 KJX  Var_39  H46  C29  C28  C27    62.81  30.0  3
 KJX  Var_40  H47  C30  C28  C27  -177.23  30.0  3
 KJX  Var_41  H48  C30  C28  C27   -57.11  30.0  3
 KJX  Var_42  H49  C30  C28  C27    63.15  30.0  3
 KJX  Var_43  H40  C26  C27  C28    65.12  30.0  1
 KJX  Var_44  H41  C26  C27  C28   -51.22  30.0  1
 KJX  Var_45  H42  C27  C28  C29  -179.78  30.0  2
 KJX  Var_46  H43  C27  C28  C29    66.05  30.0  2
 KJX  Var_47  H47  C30  C28  C29    60.03  30.0  3
 KJX  Var_48  H48  C30  C28  C29  -179.85  30.0  3
 KJX  Var_49  H49  C30  C28  C29   -59.59  30.0  3
 KJX  Var_50  H42  C27  C28  C30    58.74  30.0  2
 KJX  Var_51  H43  C27  C28  C30   -55.43  30.0  2
 KJX  Var_52  H44  C29  C28  C30   -55.86  30.0  3
 KJX  Var_53  H45  C29  C28  C30    63.50  30.0  3
 KJX  Var_54  H46  C29  C28  C30  -175.88  30.0  3
 KJX  Var_55  H42  C27  C28  O03   -59.61  30.0  2
 KJX  Var_56  H43  C27  C28  O03  -173.78  30.0  2
 KJX  Var_57  H44  C29  C28  O03    64.93  30.0  3
 KJX  Var_58  H45  C29  C28  O03  -175.71  30.0  3
 KJX  Var_59  H46  C29  C28  O03   -55.09  30.0  3
 KJX  Var_60  H47  C30  C28  O03   -61.02  30.0  3
 KJX  Var_61  H48  C30  C28  O03    59.10  30.0  3
 KJX  Var_62  H49  C30  C28  O03   179.36  30.0  3

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
 KJX  chir_01  C10  C18  C17  C07  negativ
 KJX  chir_02  C14  O01  C19  C06  positiv
 KJX  chir_03  C15  C25  C23  C08  positiv
 KJX  chir_04  C04  C05  C09  C08  positiv
 KJX  chir_05  C05  C04  C06  C11  positiv
 KJX  chir_06  C06  C14  C05  C07  negativ
 KJX  chir_07  C07  C12  C06  C10  negativ
 KJX  chir_08  C08  C04  C15  C13  negativ
 KJX  chir_09  C24  C21  C22  O02  positiv

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
 KJX  plan-1  C10  0.020
 KJX  plan-1  C14  0.020
 KJX  plan-1  C17  0.020
 KJX  plan-1  C19  0.020
 KJX  plan-1  C21  0.020
 KJX  plan-1  H25  0.020

