# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 11:36:57 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)OC[C@H](C)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
#
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
 1KG  1KG  '(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate'  ligand  82  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1KG
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
 1KG  C1   C  CH3   0  -0.665   -1.3001   3.6052  -0.8464
 1KG  C2   C  CR15  0  -0.245   -1.0929   2.1173  -0.6187
 1KG  C3   C  CR15  0  -0.264    0.1434   1.7721   0.2238
 1KG  C4   C  CT    0  -0.030    1.3843   1.1194  -0.4267
 1KG  C5   C  CH3   0  -0.694    1.0131   0.2382  -1.6229
 1KG  C6   C  CH2   0  -0.405    2.4878   2.0979  -0.8150
 1KG  C7   C  CH2   0  -0.453    3.7927   1.3679  -1.1370
 1KG  C8   C  CH1   0  -0.180    4.2660   0.4118  -0.0305
 1KG  C9   C  CT    0  -0.126    5.5533  -0.3639  -0.4184
 1KG  C10  C  CH3   0  -0.678    5.4000  -1.0627  -1.7801
 1KG  C11  C  CH2   0  -0.433    6.7315   0.6325  -0.4748
 1KG  C12  C  CH2   0  -0.466    8.1007  -0.0211  -0.6188
 1KG  C13  C  CH1   0   0.090    8.3509  -0.9812   0.5277
 1KG  O1   O  OH1   0  -0.677    9.6298  -1.5582   0.3607
 1KG  C14  C  CH2   0  -0.548    7.2474  -2.0348   0.5608
 1KG  C15  C  C     0   0.205    5.8772  -1.4138   0.6322
 1KG  C16  C  C1    0  -0.330    5.0175  -1.7799   1.5814
 1KG  C17  C  CH2   0  -0.452    3.6231  -1.2635   1.7117
 1KG  C18  C  CH1   0  -0.244    3.1516  -0.5267   0.4641
 1KG  C19  C  CH1   0  -0.194    1.9041   0.2880   0.7581
 1KG  C20  C  CH2   0  -0.488    0.6566  -0.4059   1.2988
 1KG  C21  C  CR15  0   0.094   -0.3782   0.7205   1.2384
 1KG  O2   O  O     0  -0.511   -1.6410   0.3083   0.7603
 1KG  C22  C  CR15  0   0.091   -2.2307   1.4520   0.1706
 1KG  C23  C  CH2   0  -0.462   -3.4380   1.0490  -0.6500
 1KG  C24  C  CH2   0  -0.417   -4.5228   0.3699   0.1786
 1KG  C25  C  CH1   0  -0.286   -5.8356   0.1388  -0.5737
 1KG  C26  C  CH3   0  -0.664   -5.6685  -0.8192  -1.7492
 1KG  C27  C  CH2   0  -0.147   -6.8598  -0.3726   0.4258
 1KG  O3   O  O2    0  -0.462   -8.1275  -0.4917  -0.2288
 1KG  C28  C  C     0   0.599   -9.1411  -1.0100   0.4536
 1KG  O4   O  O     0  -0.457   -9.0536  -1.3705   1.6014
 1KG  C29  C  CH2   0  -0.573  -10.3906  -1.0826  -0.3833
 1KG  C30  C  CH3   0  -0.662  -11.5607  -1.7298   0.3345
 1KG  H1   H  HCH3  0   0.232   -0.4772   4.0334  -1.4204
 1KG  H2   H  HCH3  0   0.226   -2.2199   3.8021  -1.4006
 1KG  H3   H  HCH3  0   0.218   -1.3580   4.1470   0.1003
 1KG  H4   H  HCR5  0   0.230   -1.0366   1.6251  -1.5930
 1KG  H5   H  HCR5  0   0.230    0.4798   2.6651   0.7614
 1KG  H6   H  HCH3  0   0.230    0.7156   0.8495  -2.4771
 1KG  H7   H  HCH3  0   0.236    1.8511  -0.3745  -1.9539
 1KG  H8   H  HCH3  0   0.232    0.1838  -0.4384  -1.4113
 1KG  H9   H  HCH2  0   0.221    2.1933   2.7065  -1.6759
 1KG  H10  H  HCH2  0   0.211    2.6480   2.7945   0.0164
 1KG  H11  H  HCH2  0   0.224    3.6692   0.8236  -2.0755
 1KG  H12  H  HCH2  0   0.234    4.5687   2.1129  -1.3266
 1KG  H13  H  HCH1  0   0.205    4.5338   1.0340   0.8374
 1KG  H14  H  HCH3  0   0.229    5.4165  -0.3484  -2.6044
 1KG  H15  H  HCH3  0   0.236    6.2019  -1.7772  -1.9649
 1KG  H16  H  HCH3  0   0.232    4.4633  -1.6198  -1.8331
 1KG  H17  H  HCH2  0   0.237    6.5798   1.3296  -1.3016
 1KG  H18  H  HCH2  0   0.222    6.7238   1.2337   0.4415
 1KG  H19  H  HCH2  0   0.220    8.1689  -0.5631  -1.5681
 1KG  H20  H  HCH2  0   0.238    8.8734   0.7521  -0.6384
 1KG  H21  H  HCH1  0   0.189    8.3071  -0.4104   1.4689
 1KG  H22  H  HOH1  0   0.446    9.7872  -2.1591   1.0957
 1KG  H23  H  HCH2  0   0.230    7.3417  -2.6503  -0.3419
 1KG  H24  H  HCH2  0   0.240    7.3897  -2.7080   1.4119
 1KG  H25  H  H     0   0.221    5.3345  -2.5135   2.3181
 1KG  H26  H  HCH2  0   0.238    2.9489  -2.0945   1.9404
 1KG  H27  H  HCH2  0   0.222    3.5624  -0.5945   2.5811
 1KG  H28  H  HCH1  0   0.215    2.9371  -1.2731  -0.3092
 1KG  H29  H  HCH1  0   0.210    2.2043   1.0183   1.5278
 1KG  H30  H  HCH2  0   0.225    0.3571  -1.2448   0.6644
 1KG  H31  H  HCH2  0   0.241    0.7866  -0.7958   2.3094
 1KG  H32  H  HCR5  0   0.208   -0.4932   1.1804   2.2303
 1KG  H33  H  HCR5  0   0.187   -2.5609   2.1445   0.9664
 1KG  H34  H  HCH2  0   0.226   -3.8485   1.9551  -1.1080
 1KG  H35  H  HCH2  0   0.226   -3.1104   0.4080  -1.4746
 1KG  H36  H  HCH2  0   0.223   -4.1534  -0.5868   0.5607
 1KG  H37  H  HCH2  0   0.223   -4.7275   0.9913   1.0579
 1KG  H38  H  HCH1  0   0.230   -6.1826   1.1085  -0.9511
 1KG  H39  H  HCH3  0   0.235   -6.6131  -0.9984  -2.2624
 1KG  H40  H  HCH3  0   0.235   -4.9721  -0.4244  -2.4887
 1KG  H41  H  HCH3  0   0.216   -5.2815  -1.7839  -1.4114
 1KG  H42  H  HCH2  0   0.225   -6.5508  -1.3456   0.8203
 1KG  H43  H  HCH2  0   0.237   -6.9473   0.3193   1.2678
 1KG  H44  H  HCH2  0   0.274  -10.6462  -0.0674  -0.7001
 1KG  H45  H  HCH2  0   0.271  -10.1525  -1.6226  -1.3037
 1KG  H46  H  HCH3  0   0.238  -12.4300  -1.7567  -0.3211
 1KG  H47  H  HCH3  0   0.231  -11.3364  -2.7545   0.6285
 1KG  H48  H  HCH3  0   0.231  -11.8398  -1.1769   1.2307

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
 1KG  C10  C9   single  1.538  0.020  1.538
 1KG  O4   C28  double  1.206  0.020  1.206
 1KG  C7   C6   single  1.530  0.020  1.530
 1KG  C7   C8   single  1.537  0.020  1.537
 1KG  C5   C4   single  1.531  0.020  1.531
 1KG  C12  C11  single  1.524  0.020  1.524
 1KG  C12  C13  single  1.516  0.020  1.516
 1KG  C11  C9   single  1.544  0.020  1.544
 1KG  C6   C4   single  1.525  0.020  1.525
 1KG  C30  C29  single  1.518  0.020  1.518
 1KG  C1   C2   single  1.519  0.020  1.519
 1KG  C9   C8   single  1.552  0.020  1.552
 1KG  C9   C15  single  1.520  0.020  1.520
 1KG  C28  O3   single  1.327  0.020  1.327
 1KG  C28  C29  single  1.506  0.020  1.506
 1KG  C4   C3   single  1.546  0.020  1.546
 1KG  C4   C19  single  1.538  0.020  1.538
 1KG  C2   C3   single  1.535  0.020  1.535
 1KG  C2   C22  single  1.536  0.020  1.536
 1KG  C8   C18  single  1.539  0.020  1.539
 1KG  O3   C27  single  1.432  0.020  1.432
 1KG  O1   C13  single  1.413  0.020  1.413
 1KG  C13  C14  single  1.526  0.020  1.526
 1KG  C3   C21  single  1.552  0.020  1.552
 1KG  C18  C19  single  1.519  0.020  1.519
 1KG  C18  C17  single  1.524  0.020  1.524
 1KG  C15  C14  single  1.506  0.020  1.506
 1KG  C15  C16  double  1.332  0.020  1.332
 1KG  C23  C22  single  1.514  0.020  1.514
 1KG  C23  C24  single  1.525  0.020  1.525
 1KG  C19  C20  single  1.527  0.020  1.527
 1KG  C22  O2   single  1.415  0.020  1.415
 1KG  C27  C25  single  1.520  0.020  1.520
 1KG  O2   C21  single  1.412  0.020  1.412
 1KG  C16  C17  single  1.493  0.020  1.493
 1KG  C21  C20  single  1.531  0.020  1.531
 1KG  C25  C24  single  1.531  0.020  1.531
 1KG  C25  C26  single  1.526  0.020  1.526
 1KG  C1   H1   single  0.970  0.020  1.090
 1KG  C1   H2   single  0.970  0.020  1.090
 1KG  C1   H3   single  0.970  0.020  1.090
 1KG  C2   H4   single  0.970  0.020  1.090
 1KG  C3   H5   single  0.970  0.020  1.090
 1KG  C5   H6   single  0.970  0.020  1.090
 1KG  C5   H7   single  0.970  0.020  1.090
 1KG  C5   H8   single  0.970  0.020  1.090
 1KG  C6   H9   single  0.970  0.020  1.090
 1KG  C6   H10  single  0.970  0.020  1.090
 1KG  C7   H11  single  0.970  0.020  1.090
 1KG  C7   H12  single  0.970  0.020  1.090
 1KG  C8   H13  single  0.970  0.020  1.090
 1KG  C10  H14  single  0.970  0.020  1.090
 1KG  C10  H15  single  0.970  0.020  1.090
 1KG  C10  H16  single  0.970  0.020  1.090
 1KG  C11  H17  single  0.970  0.020  1.090
 1KG  C11  H18  single  0.970  0.020  1.090
 1KG  C12  H19  single  0.970  0.020  1.090
 1KG  C12  H20  single  0.970  0.020  1.090
 1KG  C13  H21  single  0.970  0.020  1.090
 1KG  O1   H22  single  0.850  0.020  0.980
 1KG  C14  H23  single  0.970  0.020  1.090
 1KG  C14  H24  single  0.970  0.020  1.090
 1KG  C16  H25  single  0.930  0.020  1.080
 1KG  C17  H26  single  0.970  0.020  1.090
 1KG  C17  H27  single  0.970  0.020  1.090
 1KG  C18  H28  single  0.970  0.020  1.090
 1KG  C19  H29  single  0.970  0.020  1.090
 1KG  C20  H30  single  0.970  0.020  1.090
 1KG  C20  H31  single  0.970  0.020  1.090
 1KG  C21  H32  single  0.970  0.020  1.090
 1KG  C22  H33  single  0.970  0.020  1.090
 1KG  C23  H34  single  0.970  0.020  1.090
 1KG  C23  H35  single  0.970  0.020  1.090
 1KG  C24  H36  single  0.970  0.020  1.090
 1KG  C24  H37  single  0.970  0.020  1.090
 1KG  C25  H38  single  0.970  0.020  1.090
 1KG  C26  H39  single  0.970  0.020  1.090
 1KG  C26  H40  single  0.970  0.020  1.090
 1KG  C26  H41  single  0.970  0.020  1.090
 1KG  C27  H42  single  0.970  0.020  1.090
 1KG  C27  H43  single  0.970  0.020  1.090
 1KG  C29  H44  single  0.970  0.020  1.090
 1KG  C29  H45  single  0.970  0.020  1.090
 1KG  C30  H46  single  0.970  0.020  1.090
 1KG  C30  H47  single  0.970  0.020  1.090
 1KG  C30  H48  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
 1KG  H3   C1   H2   107.81  3.000
 1KG  H3   C1   H1   107.53  3.000
 1KG  H2   C1   H1   107.31  3.000
 1KG  H3   C1   C2   111.29  3.000
 1KG  H2   C1   C2   111.57  3.000
 1KG  H1   C1   C2   111.12  3.000
 1KG  H4   C2   C22  107.52  3.000
 1KG  H4   C2   C3   110.27  3.000
 1KG  C22  C2   C3   102.54  3.000
 1KG  H4   C2   C1   108.32  3.000
 1KG  C22  C2   C1   113.58  3.000
 1KG  C3   C2   C1   114.35  3.000
 1KG  H5   C3   C21  109.56  3.000
 1KG  H5   C3   C4   107.72  3.000
 1KG  C21  C3   C4   105.00  3.000
 1KG  H5   C3   C2   109.47  3.000
 1KG  C21  C3   C2   103.92  3.000
 1KG  C4   C3   C2   120.69  3.000
 1KG  C19  C4   C6   107.36  3.000
 1KG  C19  C4   C5   111.88  3.000
 1KG  C6   C4   C5   110.23  3.000
 1KG  C19  C4   C3   100.10  3.000
 1KG  C6   C4   C3   114.65  3.000
 1KG  C5   C4   C3   112.16  3.000
 1KG  H8   C5   H7   107.14  3.000
 1KG  H8   C5   H6   106.97  3.000
 1KG  H7   C5   H6   106.67  3.000
 1KG  H8   C5   C4   112.93  3.000
 1KG  H7   C5   C4   111.99  3.000
 1KG  H6   C5   C4   110.79  3.000
 1KG  H10  C6   H9   106.41  3.000
 1KG  H10  C6   C7   109.77  3.000
 1KG  H9   C6   C7   109.23  3.000
 1KG  H10  C6   C4   108.68  3.000
 1KG  H9   C6   C4   111.24  3.000
 1KG  C7   C6   C4   111.39  3.000
 1KG  H12  C7   H11  105.74  3.000
 1KG  H12  C7   C8   109.30  3.000
 1KG  H11  C7   C8   110.09  3.000
 1KG  H12  C7   C6   108.48  3.000
 1KG  H11  C7   C6   108.80  3.000
 1KG  C8   C7   C6   114.08  3.000
 1KG  H13  C8   C18  105.51  3.000
 1KG  H13  C8   C9   106.12  3.000
 1KG  C18  C8   C9   112.09  3.000
 1KG  H13  C8   C7   106.91  3.000
 1KG  C18  C8   C7   112.82  3.000
 1KG  C9   C8   C7   112.73  3.000
 1KG  C15  C9   C11  107.96  3.000
 1KG  C15  C9   C10  108.62  3.000
 1KG  C11  C9   C10  109.68  3.000
 1KG  C15  C9   C8   110.44  3.000
 1KG  C11  C9   C8   108.63  3.000
 1KG  C10  C9   C8   111.45  3.000
 1KG  H16  C10  H15  106.78  3.000
 1KG  H16  C10  H14  108.09  3.000
 1KG  H15  C10  H14  106.86  3.000
 1KG  H16  C10  C9   111.13  3.000
 1KG  H15  C10  C9   112.00  3.000
 1KG  H14  C10  C9   111.71  3.000
 1KG  H18  C11  H17  106.37  3.000
 1KG  H18  C11  C12  108.70  3.000
 1KG  H17  C11  C12  109.09  3.000
 1KG  H18  C11  C9   108.55  3.000
 1KG  H17  C11  C9   109.49  3.000
 1KG  C12  C11  C9   114.34  3.000
 1KG  H20  C12  H19  106.88  3.000
 1KG  H20  C12  C13  110.17  3.000
 1KG  H19  C12  C13  109.38  3.000
 1KG  H20  C12  C11  109.47  3.000
 1KG  H19  C12  C11  110.49  3.000
 1KG  C13  C12  C11  110.39  3.000
 1KG  H21  C13  C14  108.09  3.000
 1KG  H21  C13  O1   110.40  3.000
 1KG  C14  C13  O1   112.03  3.000
 1KG  H21  C13  C12  108.14  3.000
 1KG  C14  C13  C12  109.53  3.000
 1KG  O1   C13  C12  108.58  3.000
 1KG  H22  O1   C13  108.23  3.000
 1KG  H24  C14  H23  106.48  3.000
 1KG  H24  C14  C15  109.57  3.000
 1KG  H23  C14  C15  110.41  3.000
 1KG  H24  C14  C13  110.34  3.000
 1KG  H23  C14  C13  107.91  3.000
 1KG  C15  C14  C13  111.97  3.000
 1KG  C16  C15  C14  120.51  3.000
 1KG  C16  C15  C9   123.01  3.000
 1KG  C14  C15  C9   116.48  3.000
 1KG  H25  C16  C17  116.54  3.000
 1KG  H25  C16  C15  118.70  3.000
 1KG  C17  C16  C15  124.76  3.000
 1KG  H27  C17  H26  105.25  3.000
 1KG  H27  C17  C18  109.65  3.000
 1KG  H26  C17  C18  110.34  3.000
 1KG  H27  C17  C16  109.35  3.000
 1KG  H26  C17  C16  109.34  3.000
 1KG  C18  C17  C16  112.64  3.000
 1KG  H28  C18  C19  109.95  3.000
 1KG  H28  C18  C17  107.99  3.000
 1KG  C19  C18  C17  110.80  3.000
 1KG  H28  C18  C8   109.29  3.000
 1KG  C17  C18  C8   109.51  3.000
 1KG  C19  C18  C8   109.26  3.000
 1KG  H29  C19  C20  106.04  3.000
 1KG  H29  C19  C18  105.47  3.000
 1KG  C20  C19  C18  119.74  3.000
 1KG  H29  C19  C4   105.77  3.000
 1KG  C20  C19  C4   104.03  3.000
 1KG  C18  C19  C4   114.74  3.000
 1KG  H31  C20  H30  107.21  3.000
 1KG  H31  C20  C21  112.34  3.000
 1KG  H30  C20  C21  110.89  3.000
 1KG  H31  C20  C19  113.15  3.000
 1KG  H30  C20  C19  111.53  3.000
 1KG  C21  C20  C19  101.77  3.000
 1KG  H32  C21  O2   109.51  3.000
 1KG  H32  C21  C20  110.06  3.000
 1KG  O2   C21  C20  113.78  3.000
 1KG  H32  C21  C3   109.98  3.000
 1KG  C20  C21  C3   107.30  3.000
 1KG  O2   C21  C3   106.09  3.000
 1KG  C22  O2   C21  106.13  3.000
 1KG  H33  C22  C23  108.58  3.000
 1KG  H33  C22  O2   109.31  3.000
 1KG  C23  C22  O2   110.05  3.000
 1KG  H33  C22  C2   108.65  3.000
 1KG  O2   C22  C2   104.80  3.000
 1KG  C23  C22  C2   115.30  3.000
 1KG  H35  C23  H34  106.36  3.000
 1KG  H35  C23  C24  111.19  3.000
 1KG  H34  C23  C24  109.21  3.000
 1KG  H35  C23  C22  109.00  3.000
 1KG  H34  C23  C22  107.77  3.000
 1KG  C24  C23  C22  113.03  3.000
 1KG  H37  C24  H36  106.17  3.000
 1KG  H37  C24  C25  108.65  3.000
 1KG  H36  C24  C25  109.21  3.000
 1KG  H37  C24  C23  108.45  3.000
 1KG  H36  C24  C23  109.81  3.000
 1KG  C25  C24  C23  114.23  3.000
 1KG  H38  C25  C27  108.09  3.000
 1KG  H38  C25  C26  108.95  3.000
 1KG  C27  C25  C26  111.67  3.000
 1KG  H38  C25  C24  107.87  3.000
 1KG  C26  C25  C24  112.31  3.000
 1KG  C27  C25  C24  107.79  3.000
 1KG  H41  C26  H40  107.65  3.000
 1KG  H41  C26  H39  107.89  3.000
 1KG  H40  C26  H39  107.09  3.000
 1KG  H41  C26  C25  110.79  3.000
 1KG  H40  C26  C25  111.43  3.000
 1KG  H39  C26  C25  111.78  3.000
 1KG  H43  C27  H42  107.91  3.000
 1KG  H43  C27  O3   109.51  3.000
 1KG  H42  C27  O3   109.92  3.000
 1KG  H43  C27  C25  110.34  3.000
 1KG  H42  C27  C25  110.24  3.000
 1KG  O3   C27  C25  108.91  3.000
 1KG  C28  O3   C27  118.27  3.000
 1KG  C29  C28  O4   125.08  3.000
 1KG  C29  C28  O3   111.52  3.000
 1KG  O4   C28  O3   123.40  3.000
 1KG  H45  C29  H44  105.39  3.000
 1KG  H45  C29  C30  110.82  3.000
 1KG  H44  C29  C30  110.65  3.000
 1KG  H45  C29  C28  108.12  3.000
 1KG  H44  C29  C28  108.07  3.000
 1KG  C30  C29  C28  113.42  3.000
 1KG  H48  C30  H47  107.95  3.000
 1KG  H48  C30  H46  107.65  3.000
 1KG  H47  C30  H46  107.67  3.000
 1KG  H48  C30  C29  111.73  3.000
 1KG  H47  C30  C29  111.71  3.000
 1KG  H46  C30  C29  109.95  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
 1KG  Var_01  C8   C7   C6   C4    -53.27  30.0  1
 1KG  Var_02  C13  C12  C11  C9    -57.89  30.0  1
 1KG  Var_03  C13  C14  C15  C9     52.57  30.0  1
 1KG  Var_04  C17  C16  C15  C9      2.61  30.0  1
 1KG  Var_05  C18  C17  C16  C15    13.90  30.0  1
 1KG  Var_06  C25  C24  C23  C22   171.37  30.0  3
 1KG  Var_07  O4   C28  O3   C27     0.95  30.0  1
 1KG  Var_08  C30  C29  C28  O3    177.28  30.0  3
 1KG  Var_09  H42  C27  O3   C28    54.71  30.0  3
 1KG  Var_10  H46  C30  C29  C28  -179.77  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
 1KG  chir_01  C2   C1   C3   C22  negativ
 1KG  chir_02  C3   C4   C2   C21  negativ
 1KG  chir_03  C4   C6   C3   C19  positiv
 1KG  chir_04  C8   C18  C9   C7   negativ
 1KG  chir_05  C9   C8   C11  C15  negativ
 1KG  chir_06  C13  O1   C14  C12  positiv
 1KG  chir_07  C18  C17  C19  C8   negativ
 1KG  chir_08  C19  C20  C18  C4   negativ
 1KG  chir_09  C21  O2   C20  C3   negativ
 1KG  chir_10  C22  O2   C23  C2   positiv
 1KG  chir_11  C25  C27  C24  C26  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
 1KG  plan-1  O3   0.020
 1KG  plan-1  C28  0.020
 1KG  plan-1  O4   0.020
 1KG  plan-1  C29  0.020

