# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 01:30:12 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)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
 FKC  FKC  '(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid'  ligand  79  31  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FKC
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
 FKC  C27   C  CH3   0  -0.675   2.0233  -0.6814  66.1679
 FKC  C19   C  CH3   0  -0.671   7.7182   2.8339  67.6347
 FKC  C24   C  C     0   0.554  10.6574   8.9768  58.6796
 FKC  C17   C  CR15  0  -0.164   9.1065   5.6466  62.1108
 FKC  C12   C  CH2   0  -0.408   7.2488   5.3090  63.9261
 FKC  C13   C  CR5   0  -0.053   8.7220   5.1787  63.5370
 FKC  C1    C  CH2   0  -0.419   5.4796   2.3081  66.7529
 FKC  C4    C  CH2   0  -0.416   6.4507   0.0137  65.2749
 FKC  C3    C  CH1   0  -0.232   4.9784   0.1009  65.6641
 FKC  C7    C  CH2   0  -0.426   9.1604   1.4162  64.5476
 FKC  C8    C  CH1   0  -0.219   8.7946   2.8889  64.7075
 FKC  C10   C  CT    0  -0.053   6.9816   2.2536  66.4194
 FKC  C2    C  CH2   0  -0.430   4.5799   1.5697  65.7729
 FKC  C6    C  CH2   0  -0.430   8.8400   0.6202  65.8056
 FKC  O4A   O  O     0  -0.446  10.6730   8.1317  57.8190
 FKC  O4    O  OH1   0  -0.599  11.1162  10.2112  58.4849
 FKC  C22   C  CH2   0  -0.411   9.7095   7.3648  60.3862
 FKC  C20   C  CH1   0  -0.238   9.3263   7.1452  61.8570
 FKC  C21   C  CH3   0  -0.674   8.1162   7.9997  62.2270
 FKC  C16   C  CH2   0  -0.450  10.3723   4.8055  61.7855
 FKC  C15   C  CH2   0  -0.446  10.4002   3.6237  62.7738
 FKC  C14   C  CR15  0  -0.172   9.0242   3.6727  63.4248
 FKC  C9    C  CH1   0  -0.187   7.3203   3.0490  65.1306
 FKC  C11   C  CH2   0  -0.440   6.9299   4.5290  65.2032
 FKC  C5    C  CH1   0  -0.204   7.3787   0.7693  66.2312
 FKC  C29   C  CH2   0  -0.411   4.0919  -0.6924  64.6908
 FKC  C25   C  CT    0   0.186   2.9716  -1.5326  65.3246
 FKC  C26   C  CH3   0  -0.658   2.1883  -2.2347  64.2217
 FKC  O28   O  OH1   0  -0.681   3.5297  -2.5718  66.1233
 FKC  H27   H  HCH3  0   0.228   2.5354  -0.2335  67.0222
 FKC  H271  H  HCH3  0   0.221   1.5934   0.1307  65.5799
 FKC  H272  H  HCH3  0   0.233   1.2021  -1.2880  66.5542
 FKC  H19A  H  HCH3  0   0.222   7.6062   2.1689  68.4947
 FKC  H19   H  HCH3  0   0.227   8.7864   2.9764  67.4728
 FKC  H19B  H  HCH3  0   0.225   7.3048   3.8026  67.9198
 FKC  H17   H  HCR5  0   0.204   8.2948   5.3228  61.4435
 FKC  H12   H  HCH2  0   0.222   6.9573   6.3510  64.0717
 FKC  H12A  H  HCH2  0   0.206   6.6314   4.9280  63.1036
 FKC  H1    H  HCH2  0   0.225   5.1537   3.3464  66.8542
 FKC  H1A   H  HCH2  0   0.212   5.3397   1.8631  67.7459
 FKC  H4A   H  HCH2  0   0.221   6.7588  -1.0371  65.2554
 FKC  H4    H  HCH2  0   0.214   6.5612   0.3734  64.2463
 FKC  H3    H  HCH1  0   0.194   4.8927  -0.3266  66.6742
 FKC  H7    H  HCH2  0   0.204   8.6234   1.0010  63.6872
 FKC  H7A   H  HCH2  0   0.228  10.2240   1.3191  64.3121
 FKC  H8    H  HCH1  0   0.202   9.4430   3.3033  65.4900
 FKC  H2    H  HCH2  0   0.211   4.6271   2.0320  64.7809
 FKC  H2A   H  HCH2  0   0.233   3.5390   1.6629  66.0927
 FKC  H6    H  HCH2  0   0.219   9.0667  -0.4393  65.6501
 FKC  H6A   H  HCH2  0   0.218   9.4957   0.9544  66.6160
 FKC  H10   H  HOH1  0   0.477  11.4422  10.3019  57.5773
 FKC  H23   H  HCH2  0   0.271  10.8914   9.1329  60.7788
 FKC  H23A  H  HCH2  0   0.279   9.2923   9.4936  60.1921
 FKC  H22   H  HCH2  0   0.219   8.8692   7.0701  59.7493
 FKC  H22A  H  HCH2  0   0.245  10.5370   6.7031  60.1236
 FKC  H20   H  HCH1  0   0.210  10.1777   7.4723  62.4689
 FKC  H21   H  HCH3  0   0.233   7.9092   7.9800  63.2954
 FKC  H21B  H  HCH3  0   0.234   8.2640   9.0474  61.9628
 FKC  H21A  H  HCH3  0   0.214   7.2185   7.6528  61.7088
 FKC  H16   H  HCH2  0   0.229  10.3493   4.4528  60.7535
 FKC  H16A  H  HCH2  0   0.219  11.2749   5.4160  61.8771
 FKC  H15   H  HCH2  0   0.228  10.5965   2.6729  62.2761
 FKC  H15A  H  HCH2  0   0.214  11.1852   3.7535  63.5239
 FKC  H14   H  HCR5  0   0.201   8.3101   3.2752  62.6855
 FKC  H9    H  HCH1  0   0.205   6.7328   2.6164  64.3080
 FKC  H11A  H  HCH2  0   0.215   7.4312   5.0050  66.0503
 FKC  H11   H  HCH2  0   0.228   5.8597   4.6217  65.4022
 FKC  H5    H  HCH1  0   0.206   7.2679   0.2872  67.2124
 FKC  H31   H  HCH2  0   0.225   4.7139  -1.3804  64.1079
 FKC  HO1B  H  HCH2  0   0.217   3.6441  -0.0062  63.9645
 FKC  H26   H  HCH3  0   0.229   1.4242  -2.8921  64.6409
 FKC  H261  H  HCH3  0   0.224   1.6866  -1.5052  63.5857
 FKC  H262  H  HCH3  0   0.228   2.8463  -2.8332  63.5888
 FKC  H30   H  HOH1  0   0.443   4.0247  -2.1654  66.8423
 FKC  C18   C  CH3   0  -0.688   9.6203   5.8774  64.5650
 FKC  C23   C  CH2   0  -0.593  10.1251   8.7945  60.0737
 FKC  H18   H  HCH3  0   0.232   9.5676   5.4256  65.5551
 FKC  H18B  H  HCH3  0   0.231  10.6699   5.8688  64.2666
 FKC  H18A  H  HCH3  0   0.228   9.3294   6.9230  64.6811

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
 FKC  O4A  C24   double  1.206  0.020  1.206
 FKC  O4   C24   single  1.331  0.020  1.331
 FKC  C24  C23   single  1.503  0.020  1.503
 FKC  C23  C22   single  1.521  0.020  1.521
 FKC  C22  C20   single  1.536  0.020  1.536
 FKC  C16  C17   single  1.554  0.020  1.554
 FKC  C16  C15   single  1.541  0.020  1.541
 FKC  C20  C17   single  1.536  0.020  1.536
 FKC  C20  C21   single  1.527  0.020  1.527
 FKC  C17  C13   single  1.549  0.020  1.549
 FKC  C15  C14   single  1.523  0.020  1.523
 FKC  C14  C13   single  1.540  0.020  1.540
 FKC  C14  C8    single  1.521  0.020  1.521
 FKC  C13  C12   single  1.529  0.020  1.529
 FKC  C13  C18   single  1.534  0.020  1.534
 FKC  C26  C25   single  1.524  0.020  1.524
 FKC  C12  C11   single  1.530  0.020  1.530
 FKC  C7   C8    single  1.526  0.020  1.526
 FKC  C7   C6    single  1.523  0.020  1.523
 FKC  C29  C25   single  1.537  0.020  1.537
 FKC  C29  C3    single  1.537  0.020  1.537
 FKC  C8   C9    single  1.542  0.020  1.542
 FKC  C25  O28   single  1.425  0.020  1.425
 FKC  C25  C27   single  1.528  0.020  1.528
 FKC  C9   C11   single  1.532  0.020  1.532
 FKC  C9   C10   single  1.552  0.020  1.552
 FKC  C4   C3    single  1.525  0.020  1.525
 FKC  C4   C5    single  1.532  0.020  1.532
 FKC  C3   C2    single  1.526  0.020  1.526
 FKC  C2   C1    single  1.522  0.020  1.522
 FKC  C6   C5    single  1.529  0.020  1.529
 FKC  C5   C10   single  1.548  0.020  1.548
 FKC  C10  C1    single  1.540  0.020  1.540
 FKC  C10  C19   single  1.535  0.020  1.535
 FKC  C27  H27   single  0.970  0.020  1.090
 FKC  C27  H271  single  0.970  0.020  1.090
 FKC  C27  H272  single  0.970  0.020  1.090
 FKC  C19  H19A  single  0.970  0.020  1.090
 FKC  C19  H19   single  0.970  0.020  1.090
 FKC  C19  H19B  single  0.970  0.020  1.090
 FKC  C17  H17   single  0.970  0.020  1.090
 FKC  C12  H12   single  0.970  0.020  1.090
 FKC  C12  H12A  single  0.970  0.020  1.090
 FKC  C1   H1    single  0.970  0.020  1.090
 FKC  C1   H1A   single  0.970  0.020  1.090
 FKC  C4   H4A   single  0.970  0.020  1.090
 FKC  C4   H4    single  0.970  0.020  1.090
 FKC  C3   H3    single  0.970  0.020  1.090
 FKC  C7   H7    single  0.970  0.020  1.090
 FKC  C7   H7A   single  0.970  0.020  1.090
 FKC  C8   H8    single  0.970  0.020  1.090
 FKC  C2   H2    single  0.970  0.020  1.090
 FKC  C2   H2A   single  0.970  0.020  1.090
 FKC  C6   H6    single  0.970  0.020  1.090
 FKC  C6   H6A   single  0.970  0.020  1.090
 FKC  O4   H10   single  0.850  0.020  0.980
 FKC  C23  H23   single  0.970  0.020  1.090
 FKC  C23  H23A  single  0.970  0.020  1.090
 FKC  C22  H22   single  0.970  0.020  1.090
 FKC  C22  H22A  single  0.970  0.020  1.090
 FKC  C20  H20   single  0.970  0.020  1.090
 FKC  C21  H21   single  0.970  0.020  1.090
 FKC  C21  H21B  single  0.970  0.020  1.090
 FKC  C21  H21A  single  0.970  0.020  1.090
 FKC  C18  H18   single  0.970  0.020  1.090
 FKC  C18  H18B  single  0.970  0.020  1.090
 FKC  C18  H18A  single  0.970  0.020  1.090
 FKC  C16  H16   single  0.970  0.020  1.090
 FKC  C16  H16A  single  0.970  0.020  1.090
 FKC  C15  H15   single  0.970  0.020  1.090
 FKC  C15  H15A  single  0.970  0.020  1.090
 FKC  C14  H14   single  0.970  0.020  1.090
 FKC  C9   H9    single  0.970  0.020  1.090
 FKC  C11  H11A  single  0.970  0.020  1.090
 FKC  C11  H11   single  0.970  0.020  1.090
 FKC  C5   H5    single  0.970  0.020  1.090
 FKC  C29  H31   single  0.970  0.020  1.090
 FKC  C29  HO1B  single  0.970  0.020  1.090
 FKC  C26  H26   single  0.970  0.020  1.090
 FKC  C26  H261  single  0.970  0.020  1.090
 FKC  C26  H262  single  0.970  0.020  1.090
 FKC  O28  H30   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
 FKC  H272  C27  H271  107.94  3.000
 FKC  H272  C27  H27   107.69  3.000
 FKC  H271  C27  H27   107.53  3.000
 FKC  H272  C27  C25   110.65  3.000
 FKC  H271  C27  C25   111.20  3.000
 FKC  H27   C27  C25   111.66  3.000
 FKC  H19B  C19  H19   107.10  3.000
 FKC  H19B  C19  H19A  107.20  3.000
 FKC  H19   C19  H19A  107.28  3.000
 FKC  H19B  C19  C10   111.14  3.000
 FKC  H19   C19  C10   113.71  3.000
 FKC  H19A  C19  C10   110.11  3.000
 FKC  C23   C24  O4    111.72  3.000
 FKC  C23   C24  O4A   125.54  3.000
 FKC  O4    C24  O4A   122.74  3.000
 FKC  H17   C17  C16   108.35  3.000
 FKC  H17   C17  C20   107.02  3.000
 FKC  C16   C17  C20   112.15  3.000
 FKC  H17   C17  C13   106.65  3.000
 FKC  C20   C17  C13   118.84  3.000
 FKC  C16   C17  C13   103.38  3.000
 FKC  H12A  C12  H12   106.33  3.000
 FKC  H12A  C12  C11   109.36  3.000
 FKC  H12   C12  C11   108.64  3.000
 FKC  H12A  C12  C13   108.78  3.000
 FKC  H12   C12  C13   111.87  3.000
 FKC  C11   C12  C13   111.70  3.000
 FKC  C14   C13  C18   112.29  3.000
 FKC  C18   C13  C12   110.79  3.000
 FKC  C14   C13  C12   106.91  3.000
 FKC  C18   C13  C17   109.52  3.000
 FKC  C12   C13  C17   116.59  3.000
 FKC  C14   C13  C17   100.34  3.000
 FKC  H1A   C1   H1    105.28  3.000
 FKC  H1A   C1   C2    108.10  3.000
 FKC  H1    C1   C2    110.14  3.000
 FKC  H1A   C1   C10   107.82  3.000
 FKC  H1    C1   C10   110.16  3.000
 FKC  C2    C1   C10   114.84  3.000
 FKC  H4    C4   H4A   105.66  3.000
 FKC  H4    C4   C5    111.30  3.000
 FKC  H4A   C4   C5    108.30  3.000
 FKC  H4    C4   C3    108.56  3.000
 FKC  H4A   C4   C3    109.32  3.000
 FKC  C5    C4   C3    113.40  3.000
 FKC  H3    C3   C29   109.63  3.000
 FKC  H3    C3   C2    106.75  3.000
 FKC  C29   C3   C2    113.04  3.000
 FKC  H3    C3   C4    106.70  3.000
 FKC  C2    C3   C4    108.98  3.000
 FKC  C29   C3   C4    111.45  3.000
 FKC  H7A   C7   H7    105.90  3.000
 FKC  H7A   C7   C6    109.64  3.000
 FKC  H7    C7   C6    110.33  3.000
 FKC  H7A   C7   C8    109.97  3.000
 FKC  H7    C7   C8    109.29  3.000
 FKC  C6    C7   C8    111.56  3.000
 FKC  H8    C8   C9    109.27  3.000
 FKC  H8    C8   C14   108.52  3.000
 FKC  C9    C8   C14   108.80  3.000
 FKC  H8    C8   C7    107.31  3.000
 FKC  C9    C8   C7    110.99  3.000
 FKC  C14   C8   C7    111.89  3.000
 FKC  C5    C10  C9    109.54  3.000
 FKC  C5    C10  C1    108.09  3.000
 FKC  C9    C10  C1    112.00  3.000
 FKC  C1    C10  C19   106.45  3.000
 FKC  C5    C10  C19   109.61  3.000
 FKC  C9    C10  C19   111.04  3.000
 FKC  H2A   C2   H2    105.66  3.000
 FKC  H2A   C2   C3    110.59  3.000
 FKC  H2    C2   C3    109.30  3.000
 FKC  H2A   C2   C1    109.47  3.000
 FKC  H2    C2   C1    110.67  3.000
 FKC  C3    C2   C1    111.02  3.000
 FKC  H6A   C6   H6    106.06  3.000
 FKC  H6A   C6   C5    109.67  3.000
 FKC  H6    C6   C5    109.38  3.000
 FKC  H6A   C6   C7    109.02  3.000
 FKC  H6    C6   C7    110.18  3.000
 FKC  C5    C6   C7    112.33  3.000
 FKC  H10   O4   C24   109.87  3.000
 FKC  H22A  C22  H22   106.19  3.000
 FKC  H22A  C22  C20   109.45  3.000
 FKC  H22   C22  C20   109.09  3.000
 FKC  H22A  C22  C23   108.25  3.000
 FKC  H22   C22  C23   110.07  3.000
 FKC  C20   C22  C23   113.54  3.000
 FKC  H20   C20  C21   108.22  3.000
 FKC  H20   C20  C22   107.31  3.000
 FKC  C21   C20  C22   110.48  3.000
 FKC  H20   C20  C17   108.02  3.000
 FKC  C21   C20  C17   113.12  3.000
 FKC  C22   C20  C17   109.48  3.000
 FKC  H21A  C21  H21B  107.54  3.000
 FKC  H21A  C21  H21   107.66  3.000
 FKC  H21B  C21  H21   106.32  3.000
 FKC  H21A  C21  C20   111.00  3.000
 FKC  H21B  C21  C20   111.81  3.000
 FKC  H21   C21  C20   112.24  3.000
 FKC  H16A  C16  H16   106.09  3.000
 FKC  H16A  C16  C15   111.07  3.000
 FKC  H16   C16  C15   111.05  3.000
 FKC  H16A  C16  C17   110.64  3.000
 FKC  H16   C16  C17   110.85  3.000
 FKC  C15   C16  C17   107.19  3.000
 FKC  H15A  C15  H15   106.68  3.000
 FKC  H15A  C15  C14   110.58  3.000
 FKC  H15   C15  C14   112.68  3.000
 FKC  H15A  C15  C16   111.22  3.000
 FKC  H15   C15  C16   112.28  3.000
 FKC  C14   C15  C16   103.48  3.000
 FKC  H14   C14  C15   106.68  3.000
 FKC  H14   C14  C8    106.38  3.000
 FKC  C15   C14  C8    118.71  3.000
 FKC  H14   C14  C13   105.93  3.000
 FKC  C8    C14  C13   114.39  3.000
 FKC  C15   C14  C13   103.88  3.000
 FKC  H9    C9   C11   106.22  3.000
 FKC  H9    C9   C10   107.64  3.000
 FKC  C11   C9   C10   113.59  3.000
 FKC  H9    C9   C8    105.35  3.000
 FKC  C10   C9   C8    112.53  3.000
 FKC  C11   C9   C8    110.91  3.000
 FKC  H11   C11  H11A  105.72  3.000
 FKC  H11   C11  C9    109.89  3.000
 FKC  H11A  C11  C9    109.90  3.000
 FKC  H11   C11  C12   108.24  3.000
 FKC  H11A  C11  C12   109.22  3.000
 FKC  C9    C11  C12   113.56  3.000
 FKC  H5    C5   C6    107.58  3.000
 FKC  H5    C5   C10   106.64  3.000
 FKC  C6    C5   C10   111.87  3.000
 FKC  H5    C5   C4    106.26  3.000
 FKC  C10   C5   C4    113.17  3.000
 FKC  C6    C5   C4    110.92  3.000
 FKC  HO1B  C29  H31   105.83  3.000
 FKC  HO1B  C29  C25   108.54  3.000
 FKC  H31   C29  C25   106.86  3.000
 FKC  HO1B  C29  C3    109.42  3.000
 FKC  H31   C29  C3    109.49  3.000
 FKC  C25   C29  C3    116.19  3.000
 FKC  O28   C25  C26   105.73  3.000
 FKC  O28   C25  C29   110.14  3.000
 FKC  C26   C25  C29   109.15  3.000
 FKC  O28   C25  C27   109.88  3.000
 FKC  C29   C25  C27   112.05  3.000
 FKC  C26   C25  C27   109.70  3.000
 FKC  H262  C26  H261  107.82  3.000
 FKC  H262  C26  H26   108.32  3.000
 FKC  H261  C26  H26   107.75  3.000
 FKC  H262  C26  C25   111.25  3.000
 FKC  H261  C26  C25   110.51  3.000
 FKC  H26   C26  C25   111.05  3.000
 FKC  H30   O28  C25   108.19  3.000
 FKC  H18A  C18  H18B  107.04  3.000
 FKC  H18A  C18  H18   106.72  3.000
 FKC  H18B  C18  H18   106.96  3.000
 FKC  H18A  C18  C13   110.58  3.000
 FKC  H18B  C18  C13   112.12  3.000
 FKC  H18   C18  C13   113.07  3.000
 FKC  H23A  C23  H23   105.40  3.000
 FKC  H23A  C23  C22   111.74  3.000
 FKC  H23   C23  C22   110.44  3.000
 FKC  H23A  C23  C24   107.01  3.000
 FKC  H23   C23  C24   108.18  3.000
 FKC  C22   C23  C24   113.66  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
 FKC  CONST_01  H10  O4   C24  O4A    0.00   0.0  0
 FKC  Var_01    C14  C15  C16  C17   11.11  30.0  1
 FKC  Var_02    C9   C11  C12  C13  -55.08  30.0  1
 FKC  Var_03    C10  C1   C2   C3    57.51  30.0  1
 FKC  Var_04    C5   C6   C7   C8    55.11  30.0  1
 FKC  Var_05    C3   C29  C25  C27   57.67  30.0  2
 FKC  Var_06    C20  C22  C23  C24  173.06  30.0  3
 FKC  Var_07    C22  C23  C24  O4A    5.87  30.0  3
 FKC  Var_08    H26  C26  C25  C27  -60.55  30.0  3
 FKC  Var_09    H27  C27  C25  C29  -63.67  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
 FKC  chir_01  C17  C16  C20  C13  positiv
 FKC  chir_02  C13  C12  C14  C17  negativ
 FKC  chir_03  C3   C29  C4   C2   negativ
 FKC  chir_04  C8   C9   C7   C14  negativ
 FKC  chir_05  C10  C1   C5   C9   negativ
 FKC  chir_06  C20  C22  C17  C21  positiv
 FKC  chir_07  C14  C15  C13  C8   positiv
 FKC  chir_08  C9   C8   C11  C10  positiv
 FKC  chir_09  C5   C4   C6   C10  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
 FKC  plan-1  C24  0.020
 FKC  plan-1  O4A  0.020
 FKC  plan-1  O4   0.020
 FKC  plan-1  H10  0.020
 FKC  plan-1  C23  0.020

