# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 23:12:38 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)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
 KO5  KO5  '(2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid'  ligand  72  41  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KO5
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
 KO5  C4   C  CH2    0  -0.258    7.8673  -0.6428  -0.2772
 KO5  C14  C  CR6    0  -0.063   -0.3761  -1.3890  -0.1649
 KO5  C5   C  CH2    0  -0.455    8.8376   0.5261  -0.1879
 KO5  C6   C  CH2    0  -0.584   10.2688   0.0313  -0.3311
 KO5  C11  C  CR16   0  -0.337    3.6553  -3.4175   0.3920
 KO5  C7   C  C      0   0.415   11.3584   1.1174  -0.3365
 KO5  C8   C  CR6    0   0.338    5.5932  -1.3662   0.1728
 KO5  C9   C  CR16   0  -0.388    5.9605  -2.7168   0.1878
 KO5  C10  C  CR16   0  -0.265    5.0047  -3.7158   0.3076
 KO5  C12  C  CR6    0   0.233    3.2648  -2.0821   0.3509
 KO5  C13  C  C      0   0.502    0.8568  -2.2240  -0.1692
 KO5  N1   N  NT     0  -0.523    6.4965  -0.3197   0.0749
 KO5  C3   C  CH2    0  -0.318    5.9367   0.9154  -0.4357
 KO5  C1   C  CH1    0  -0.101    4.6696   1.2488   0.3274
 KO5  C15  C  CR16   0  -0.282   -0.3559   0.0093  -0.1812
 KO5  C16  C  CR16   0  -0.337   -1.5321   0.7317  -0.2075
 KO5  C17  C  CR6    0   0.394   -2.7666   0.0754  -0.2117
 KO5  C18  C  CH2    0  -0.176   -5.1384   0.2379  -0.2185
 KO5  C19  C  CH2    0  -0.460   -6.1950   1.3196  -0.2177
 KO5  C2   C  C      0   0.388    4.0058   2.5527  -0.1630
 KO5  C20  C  CH2    0  -0.429   -7.5901   0.7087  -0.1563
 KO5  C21  C  CH2    0  -0.522   -8.6922   1.7693  -0.1500
 KO5  C22  C  CR6    0   0.122  -10.0598   1.1609  -0.0051
 KO5  C23  C  CR16   0  -0.469  -10.7853   0.8506  -1.1519
 KO5  C24  C  CR6    0   0.527  -12.0257   0.2551  -1.0412
 KO5  C25  C  CR16   0  -0.419  -12.5837  -0.0463   0.1826
 KO5  C26  C  CR16   0  -0.279  -11.8553   0.2682   1.3221
 KO5  C27  C  CR6    0   0.043  -10.5988   0.8639   1.2558
 KO5  C28  C  CR16   0  -0.372   -2.7967  -1.3193  -0.2068
 KO5  C29  C  CR16   0  -0.252   -1.6086  -2.0314  -0.1950
 KO5  C30  C  CR6    0   0.239    4.2212  -1.0709   0.2451
 KO5  C31  C  CH3    0  -0.745   -9.8485   1.1719   2.5208
 KO5  F1   F  F      0  -0.321  -12.7095  -0.0340  -2.1640
 KO5  O1   O  O      0  -0.578    2.7950   2.5216  -0.4292
 KO5  O2   O  OC    -1  -0.609    4.7783   3.5287  -0.2183
 KO5  O3   O  OC    -1  -0.632   12.5278   0.7120  -0.5059
 KO5  O4   O  O      0  -0.607   11.0040   2.3001  -0.1685
 KO5  O5   O  O      0  -0.471    0.8715  -3.3402  -0.6643
 KO5  O6   O  O2     0  -0.469   -3.8576   0.8539  -0.2266
 KO5  O7   O  O2     0  -0.478    3.7383   0.1884   0.2088
 KO5  H1   H  HCH2   0   0.206    7.9231  -1.0865  -1.2834
 KO5  H2   H  HCH2   0   0.230    8.2174  -1.4115   0.4158
 KO5  H3   H  HCH2   0   0.224    8.6334   1.2662  -0.9638
 KO5  H4   H  HCH2   0   0.218    8.7105   1.0333   0.7722
 KO5  H5   H  HCH2   0   0.224   10.4942  -0.6726   0.4785
 KO5  H6   H  HCH2   0   0.221   10.3653  -0.5596  -1.2493
 KO5  H7   H  HCR6   0   0.257    2.9236  -4.2031   0.4933
 KO5  H8   H  HCR6   0   0.264    6.9991  -3.0025   0.1042
 KO5  H9   H  HCR6   0   0.247    5.3240  -4.7497   0.3269
 KO5  H10  H  HNH1   0   0.413    1.8050  -0.7311   0.8125
 KO5  H11  H  HCH2   0   0.262    6.6409   1.7284  -0.2843
 KO5  H12  H  HCH2   0   0.225    5.7267   0.8559  -1.5145
 KO5  H13  H  HCH1   0   0.239    4.9345   1.3737   1.3870
 KO5  H14  H  HCR6   0   0.258    0.5777   0.5626  -0.2074
 KO5  H15  H  HCR6   0   0.269   -1.5041   1.8136  -0.2320
 KO5  H16  H  HCH2   0   0.226   -5.2446  -0.3952   0.6697
 KO5  H17  H  HCH2   0   0.227   -5.2528  -0.4059  -1.0977
 KO5  H18  H  HCH2   0   0.235   -6.0465   1.9790   0.6423
 KO5  H19  H  HCH2   0   0.236   -6.0979   1.9361  -1.1161
 KO5  H20  H  HCH2   0   0.234   -7.7415   0.0399  -1.0092
 KO5  H21  H  HCH2   0   0.232   -7.6738   0.0840   0.7381
 KO5  H22  H  HCH2   0   0.244   -8.5066   2.4803   0.6587
 KO5  H23  H  HCH2   0   0.251   -8.6424   2.3414  -1.0799
 KO5  H24  H  HCR6   0   0.266  -10.3801   1.0766  -2.1313
 KO5  H25  H  HCR6   0   0.273  -13.5583  -0.5117   0.2514
 KO5  H26  H  HCR6   0   0.257  -12.2823   0.0415   2.2915
 KO5  H27  H  HCR6   0   0.286   -3.7289  -1.8666  -0.2144
 KO5  H28  H  HCR6   0   0.264   -1.6510  -3.1125  -0.1981
 KO5  H29  H  HCH3   0   0.247   -9.5712   2.2255   2.5855
 KO5  H30  H  HCH3   0   0.252  -10.4491   0.9349   3.3978
 KO5  H31  H  HCH3   0   0.245   -8.9246   0.5946   2.5931
 KO5  N2   N  NH1    0  -0.735    1.9305  -1.6537   0.4267

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
 KO5  O1   C2   deloc     1.240  0.020  1.240
 KO5  O2   C2   deloc     1.246  0.020  1.246
 KO5  C2   C1   single    1.543  0.020  1.543
 KO5  C19  C18  single    1.512  0.020  1.512
 KO5  C19  C20  single    1.524  0.020  1.524
 KO5  C18  O6   single    1.421  0.020  1.421
 KO5  C21  C20  single    1.530  0.020  1.530
 KO5  C21  C22  single    1.504  0.020  1.504
 KO5  C1   C3   single    1.516  0.020  1.516
 KO5  C1   O7   single    1.416  0.020  1.416
 KO5  O6   C17  single    1.340  0.020  1.340
 KO5  C16  C17  aromatic  1.398  0.020  1.398
 KO5  C16  C15  aromatic  1.381  0.020  1.381
 KO5  C3   N1   single    1.449  0.020  1.449
 KO5  C22  C23  aromatic  1.392  0.020  1.392
 KO5  C22  C27  aromatic  1.403  0.020  1.403
 KO5  C23  C24  aromatic  1.380  0.020  1.380
 KO5  O7   C30  single    1.349  0.020  1.349
 KO5  C31  C27  single    1.503  0.020  1.503
 KO5  C17  C28  aromatic  1.395  0.020  1.395
 KO5  C15  C14  aromatic  1.399  0.020  1.399
 KO5  C27  C26  aromatic  1.392  0.020  1.392
 KO5  O4   C7   deloc     1.246  0.020  1.246
 KO5  N1   C4   single    1.452  0.020  1.452
 KO5  N1   C8   single    1.386  0.020  1.386
 KO5  C24  F1   single    1.346  0.020  1.346
 KO5  C24  C25  aromatic  1.378  0.020  1.378
 KO5  C30  C8   aromatic  1.405  0.020  1.405
 KO5  C30  C12  aromatic  1.396  0.020  1.396
 KO5  C28  C29  aromatic  1.385  0.020  1.385
 KO5  C26  C25  aromatic  1.389  0.020  1.389
 KO5  C14  C29  aromatic  1.390  0.020  1.390
 KO5  C14  C13  single    1.489  0.020  1.489
 KO5  C4   C5   single    1.522  0.020  1.522
 KO5  N2   C12  single    1.403  0.020  1.403
 KO5  N2   C13  single    1.354  0.020  1.354
 KO5  C8   C9   aromatic  1.400  0.020  1.400
 KO5  C7   O3   deloc     1.249  0.020  1.249
 KO5  C7   C6   single    1.538  0.020  1.538
 KO5  C12  C11  aromatic  1.392  0.020  1.392
 KO5  C13  O5   double    1.221  0.020  1.221
 KO5  C5   C6   single    1.521  0.020  1.521
 KO5  C9   C10  aromatic  1.388  0.020  1.388
 KO5  C11  C10  aromatic  1.385  0.020  1.385
 KO5  C4   H1   single    0.970  0.020  1.090
 KO5  C4   H2   single    0.970  0.020  1.090
 KO5  C5   H3   single    0.970  0.020  1.090
 KO5  C5   H4   single    0.970  0.020  1.090
 KO5  C6   H5   single    0.970  0.020  1.090
 KO5  C6   H6   single    0.970  0.020  1.090
 KO5  C11  H7   single    0.930  0.020  1.080
 KO5  C9   H8   single    0.930  0.020  1.080
 KO5  C10  H9   single    0.930  0.020  1.080
 KO5  N2   H10  single    0.860  0.020  1.020
 KO5  C3   H11  single    0.970  0.020  1.090
 KO5  C3   H12  single    0.970  0.020  1.090
 KO5  C1   H13  single    0.970  0.020  1.090
 KO5  C15  H14  single    0.930  0.020  1.080
 KO5  C16  H15  single    0.930  0.020  1.080
 KO5  C18  H16  single    0.970  0.020  1.090
 KO5  C18  H17  single    0.970  0.020  1.090
 KO5  C19  H18  single    0.970  0.020  1.090
 KO5  C19  H19  single    0.970  0.020  1.090
 KO5  C20  H20  single    0.970  0.020  1.090
 KO5  C20  H21  single    0.970  0.020  1.090
 KO5  C21  H22  single    0.970  0.020  1.090
 KO5  C21  H23  single    0.970  0.020  1.090
 KO5  C23  H24  single    0.930  0.020  1.080
 KO5  C25  H25  single    0.930  0.020  1.080
 KO5  C26  H26  single    0.930  0.020  1.080
 KO5  C28  H27  single    0.930  0.020  1.080
 KO5  C29  H28  single    0.930  0.020  1.080
 KO5  C31  H29  single    0.970  0.020  1.090
 KO5  C31  H30  single    0.970  0.020  1.090
 KO5  C31  H31  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
 KO5  H2   C4   H1   106.26  3.000
 KO5  H2   C4   N1   107.77  3.000
 KO5  H1   C4   N1   111.05  3.000
 KO5  H2   C4   C5   107.39  3.000
 KO5  H1   C4   C5   109.32  3.000
 KO5  N1   C4   C5   114.64  3.000
 KO5  C29  C14  C15  118.32  3.000
 KO5  C29  C14  C13  118.35  3.000
 KO5  C15  C14  C13  123.28  3.000
 KO5  H4   C5   H3   106.74  3.000
 KO5  H4   C5   C6   110.06  3.000
 KO5  H3   C5   C6   109.24  3.000
 KO5  H4   C5   C4   109.50  3.000
 KO5  H3   C5   C4   111.09  3.000
 KO5  C6   C5   C4   110.15  3.000
 KO5  H6   C6   H5   104.74  3.000
 KO5  H6   C6   C7   108.38  3.000
 KO5  H5   C6   C7   108.08  3.000
 KO5  H6   C6   C5   109.70  3.000
 KO5  H5   C6   C5   109.43  3.000
 KO5  C7   C6   C5   115.92  3.000
 KO5  H7   C11  C12  120.75  3.000
 KO5  H7   C11  C10  120.67  3.000
 KO5  C12  C11  C10  118.58  3.000
 KO5  O4   C7   O3   126.34  3.000
 KO5  O3   C7   C6   115.74  3.000
 KO5  O4   C7   C6   117.91  3.000
 KO5  C30  C8   N1   118.77  3.000
 KO5  C30  C8   C9   117.29  3.000
 KO5  N1   C8   C9   123.94  3.000
 KO5  H8   C9   C10  118.58  3.000
 KO5  H8   C9   C8   120.43  3.000
 KO5  C10  C9   C8   120.98  3.000
 KO5  H9   C10  C9   119.08  3.000
 KO5  H9   C10  C11  119.49  3.000
 KO5  C9   C10  C11  121.42  3.000
 KO5  C30  C12  N2   115.74  3.000
 KO5  N2   C12  C11  123.92  3.000
 KO5  C30  C12  C11  120.33  3.000
 KO5  O5   C13  N2   123.63  3.000
 KO5  O5   C13  C14  121.58  3.000
 KO5  N2   C13  C14  114.78  3.000
 KO5  C3   N1   C8   114.63  3.000
 KO5  C8   N1   C4   117.68  3.000
 KO5  C3   N1   C4   117.97  3.000
 KO5  H12  C3   H11  107.51  3.000
 KO5  H12  C3   C1   110.23  3.000
 KO5  H11  C3   C1   107.88  3.000
 KO5  H12  C3   N1   111.90  3.000
 KO5  H11  C3   N1   109.78  3.000
 KO5  C1   C3   N1   109.45  3.000
 KO5  H13  C1   O7   108.92  3.000
 KO5  H13  C1   C2   108.30  3.000
 KO5  O7   C1   C2   108.85  3.000
 KO5  H13  C1   C3   107.98  3.000
 KO5  O7   C1   C3   110.04  3.000
 KO5  C2   C1   C3   112.67  3.000
 KO5  H14  C15  C16  117.75  3.000
 KO5  H14  C15  C14  121.48  3.000
 KO5  C16  C15  C14  120.74  3.000
 KO5  H15  C16  C17  119.47  3.000
 KO5  H15  C16  C15  120.09  3.000
 KO5  C17  C16  C15  120.44  3.000
 KO5  O6   C17  C28  124.27  3.000
 KO5  C28  C17  C16  119.24  3.000
 KO5  O6   C17  C16  116.49  3.000
 KO5  H17  C18  H16  107.51  3.000
 KO5  H17  C18  O6   110.13  3.000
 KO5  H16  C18  O6   110.02  3.000
 KO5  H17  C18  C19  110.35  3.000
 KO5  H16  C18  C19  110.19  3.000
 KO5  O6   C18  C19  108.64  3.000
 KO5  H19  C19  H18  107.09  3.000
 KO5  H19  C19  C20  109.89  3.000
 KO5  H18  C19  C20  109.52  3.000
 KO5  H19  C19  C18  109.92  3.000
 KO5  H18  C19  C18  109.68  3.000
 KO5  C20  C19  C18  110.66  3.000
 KO5  O2   C2   O1   127.99  3.000
 KO5  O2   C2   C1   114.16  3.000
 KO5  O1   C2   C1   117.84  3.000
 KO5  H21  C20  H20  106.12  3.000
 KO5  H21  C20  C21  109.72  3.000
 KO5  H20  C20  C21  109.11  3.000
 KO5  H21  C20  C19  109.37  3.000
 KO5  H20  C20  C19  109.89  3.000
 KO5  C21  C20  C19  112.44  3.000
 KO5  H23  C21  H22  106.34  3.000
 KO5  H23  C21  C22  109.59  3.000
 KO5  H22  C21  C22  110.27  3.000
 KO5  H23  C21  C20  109.06  3.000
 KO5  H22  C21  C20  109.39  3.000
 KO5  C22  C21  C20  112.03  3.000
 KO5  C27  C22  C23  119.54  3.000
 KO5  C27  C22  C21  121.44  3.000
 KO5  C23  C22  C21  119.00  3.000
 KO5  H24  C23  C24  119.89  3.000
 KO5  H24  C23  C22  120.21  3.000
 KO5  C24  C23  C22  119.89  3.000
 KO5  F1   C24  C25  119.21  3.000
 KO5  C25  C24  C23  121.96  3.000
 KO5  F1   C24  C23  118.83  3.000
 KO5  H25  C25  C26  121.17  3.000
 KO5  H25  C25  C24  121.01  3.000
 KO5  C26  C25  C24  117.82  3.000
 KO5  H26  C26  C27  119.21  3.000
 KO5  H26  C26  C25  118.70  3.000
 KO5  C27  C26  C25  122.09  3.000
 KO5  C31  C27  C26  119.88  3.000
 KO5  C26  C27  C22  118.69  3.000
 KO5  C31  C27  C22  121.42  3.000
 KO5  H27  C28  C29  118.65  3.000
 KO5  H27  C28  C17  121.65  3.000
 KO5  C29  C28  C17  119.70  3.000
 KO5  H28  C29  C28  118.69  3.000
 KO5  H28  C29  C14  119.77  3.000
 KO5  C28  C29  C14  121.54  3.000
 KO5  O7   C30  C12  115.66  3.000
 KO5  C12  C30  C8   121.37  3.000
 KO5  O7   C30  C8   122.97  3.000
 KO5  H31  C31  H30  107.35  3.000
 KO5  H31  C31  H29  106.95  3.000
 KO5  H30  C31  H29  107.61  3.000
 KO5  H31  C31  C27  111.71  3.000
 KO5  H30  C31  C27  110.97  3.000
 KO5  H29  C31  C27  112.00  3.000
 KO5  C18  O6   C17  118.80  3.000
 KO5  C30  O7   C1   117.47  3.000
 KO5  H10  N2   C13  117.08  3.000
 KO5  H10  N2   C12  114.74  3.000
 KO5  C13  N2   C12  126.98  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
 KO5  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 KO5  CONST_02  C17  C28  C29  C14     0.00   0.0  0
 KO5  CONST_03  C8   C30  C12  C11     0.00   0.0  0
 KO5  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 KO5  CONST_05  C12  C30  C8   C9      0.00   0.0  0
 KO5  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 KO5  CONST_07  C30  C8   C9   C10     0.00   0.0  0
 KO5  CONST_08  C30  C12  C11  C10     0.00   0.0  0
 KO5  CONST_09  C28  C17  C16  C15     0.00   0.0  0
 KO5  CONST_10  C28  C29  C14  C15     0.00   0.0  0
 KO5  CONST_11  C29  C28  C17  C16     0.00   0.0  0
 KO5  CONST_12  C29  C14  C15  C16     0.00   0.0  0
 KO5  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 KO5  CONST_14  C25  C26  C27  C22     0.00   0.0  0
 KO5  CONST_15  C26  C27  C22  C23     0.00   0.0  0
 KO5  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 KO5  CONST_17  C27  C22  C23  C24     0.00   0.0  0
 KO5  CONST_18  C27  C26  C25  C24     0.00   0.0  0
 KO5  CONST_19  N2   C12  C30  C8    180.00   0.0  0
 KO5  CONST_20  N2   C12  C11  C10   180.00   0.0  0
 KO5  CONST_21  C16  C15  C14  C13   180.00   0.0  0
 KO5  CONST_22  C28  C29  C14  C13   180.00   0.0  0
 KO5  CONST_23  O7   C30  C12  N2      0.00   0.0  0
 KO5  CONST_24  O6   C17  C16  C15   180.00   0.0  0
 KO5  CONST_25  C24  C23  C22  C21   180.00   0.0  0
 KO5  CONST_26  C26  C27  C22  C21   180.00   0.0  0
 KO5  CONST_27  F1   C24  C23  C22   180.00   0.0  0
 KO5  CONST_28  C31  C27  C22  C23   180.00   0.0  0
 KO5  CONST_29  C31  C27  C26  C25   180.00   0.0  0
 KO5  CONST_30  F1   C24  C25  C26   180.00   0.0  0
 KO5  CONST_31  O6   C17  C28  C29   180.00   0.0  0
 KO5  CONST_32  H15  C16  C15  C14   180.00   0.0  0
 KO5  CONST_33  H27  C28  C29  C14   180.00   0.0  0
 KO5  CONST_34  H8   C9   C10  C11   180.00   0.0  0
 KO5  CONST_35  H9   C10  C9   C8    180.00   0.0  0
 KO5  CONST_36  H7   C11  C10  C9    180.00   0.0  0
 KO5  CONST_37  H28  C29  C14  C15   180.00   0.0  0
 KO5  CONST_38  H14  C15  C16  C17   180.00   0.0  0
 KO5  CONST_39  H26  C26  C27  C22   180.00   0.0  0
 KO5  CONST_40  H25  C25  C24  C23   180.00   0.0  0
 KO5  CONST_41  H24  C23  C24  C25   180.00   0.0  0
 KO5  CONST_42  C12  N2   C13  C14   180.00   0.0  0
 KO5  CONST_46  O5   C13  N2   C12     0.00   0.0  0
 KO5  Var_01    C1   C3   N1   C8     49.83  30.0  1
 KO5  Var_02    C3   N1   C8   C9    157.14  30.0  1
 KO5  Var_03    C15  C14  C13  N2     29.98  30.0  2
 KO5  Var_04    C28  C17  O6   C18     0.91  30.0  2
 KO5  Var_05    C23  C22  C21  C20   -92.53  30.0  2
 KO5  Var_06    H29  C31  C27  C22    55.87  30.0  2
 KO5  Var_07    N1   C4   C5   C6    169.90  30.0  1
 KO5  Var_08    C19  C18  O6   C17   179.17  30.0  1
 KO5  Var_09    C22  C21  C20  C19  -176.53  30.0  1
 KO5  Var_10    C7   C6   C5   C4    176.82  30.0  3
 KO5  Var_11    O4   C7   C6   C5      2.97  30.0  3
 KO5  Var_12    C21  C20  C19  C18   179.86  30.0  3
 KO5  Var_13    O6   C18  C19  C20  -177.88  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
 KO5  chir_01  C1  C2  C3  O7  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
 KO5  plan-1  C14  0.020
 KO5  plan-1  C13  0.020
 KO5  plan-1  C15  0.020
 KO5  plan-1  C16  0.020
 KO5  plan-1  C17  0.020
 KO5  plan-1  C28  0.020
 KO5  plan-1  C29  0.020
 KO5  plan-1  O6   0.020
 KO5  plan-1  H14  0.020
 KO5  plan-1  H15  0.020
 KO5  plan-1  H27  0.020
 KO5  plan-1  H28  0.020
 KO5  plan-2  C21  0.020
 KO5  plan-2  C22  0.020
 KO5  plan-2  C23  0.020
 KO5  plan-2  C24  0.020
 KO5  plan-2  C25  0.020
 KO5  plan-2  C26  0.020
 KO5  plan-2  C27  0.020
 KO5  plan-2  C31  0.020
 KO5  plan-2  F1   0.020
 KO5  plan-2  H24  0.020
 KO5  plan-2  H25  0.020
 KO5  plan-2  H26  0.020
 KO5  plan-3  C11  0.020
 KO5  plan-3  C8   0.020
 KO5  plan-3  C9   0.020
 KO5  plan-3  C10  0.020
 KO5  plan-3  C12  0.020
 KO5  plan-3  N1   0.020
 KO5  plan-3  C30  0.020
 KO5  plan-3  O7   0.020
 KO5  plan-3  H7   0.020
 KO5  plan-3  H8   0.020
 KO5  plan-3  H9   0.020
 KO5  plan-3  N2   0.020
 KO5  plan-4  C14  0.020
 KO5  plan-4  C12  0.020
 KO5  plan-4  C13  0.020
 KO5  plan-4  O5   0.020
 KO5  plan-4  H10  0.020
 KO5  plan-4  N2   0.020
 KO5  plan-5  C6   0.020
 KO5  plan-5  C7   0.020
 KO5  plan-5  O3   0.020
 KO5  plan-5  O4   0.020
 KO5  plan-6  C1   0.020
 KO5  plan-6  C2   0.020
 KO5  plan-6  O1   0.020
 KO5  plan-6  O2   0.020

