# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 06:59:47 2022
#   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  78  31  .  2022-03-18  2022-03-18
;
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  -0.676   2.0059  -0.6165  66.0573
 FKC  C19   C  CH3    0  -0.668   7.7716   2.7708  67.7024
 FKC  C24   C  C      0   0.408  10.4407   8.9511  58.5257
 FKC  C17   C  CH1    0  -0.159   9.1021   5.6518  62.1721
 FKC  C12   C  CH2    0  -0.408   7.2625   5.3040  64.0045
 FKC  C13   C  CT     0  -0.051   8.7351   5.1961  63.6077
 FKC  C1    C  CH2    0  -0.415   5.5227   2.2802  66.8186
 FKC  C4    C  CH2    0  -0.418   6.4741   0.0293  65.2652
 FKC  C3    C  CH1    0  -0.229   5.0005   0.1150  65.6520
 FKC  C7    C  CH2    0  -0.423   9.2015   1.4314  64.5937
 FKC  C8    C  CH1    0  -0.220   8.8358   2.9014  64.7822
 FKC  C10   C  CT     0  -0.057   7.0227   2.2277  66.4785
 FKC  C2    C  CH2    0  -0.430   4.6175   1.5840  65.8122
 FKC  C6    C  CH2    0  -0.430   8.8667   0.5956  65.8215
 FKC  O4A   O  O      0  -0.607  10.0375   8.1049  57.7019
 FKC  O4    O  OC    -1  -0.625  11.0969   9.9825  58.2685
 FKC  C22   C  CH2    0  -0.397   9.6033   7.3442  60.3855
 FKC  C20   C  CH1    0  -0.228   9.2825   7.1474  61.8755
 FKC  C21   C  CH3    0  -0.669   8.0679   7.9852  62.2667
 FKC  C16   C  CH2    0  -0.444  10.3854   4.8348  61.8543
 FKC  C15   C  CH2    0  -0.445  10.4376   3.6633  62.8537
 FKC  C14   C  CH1    0  -0.170   9.0610   3.6942  63.5042
 FKC  C9    C  CH1    0  -0.188   7.3602   3.0485  65.2054
 FKC  C11   C  CH2    0  -0.438   6.9571   4.5247  65.2857
 FKC  C5    C  CH1    0  -0.200   7.4062   0.7457  66.2484
 FKC  C29   C  CH2    0  -0.409   4.1168  -0.6281  64.6376
 FKC  C25   C  CT     0   0.192   2.9554  -1.4600  65.2083
 FKC  C26   C  CH3    0  -0.653   2.1843  -2.0896  64.0535
 FKC  O28   O  OH1    0  -0.676   3.4570  -2.5496  65.9751
 FKC  H27   H  HCH3   0   0.229   2.5038  -0.2093  66.9400
 FKC  H271  H  HCH3   0   0.221   1.6102   0.2242  65.4860
 FKC  H272  H  HCH3   0   0.231   1.1623  -1.2175  66.4020
 FKC  H19   H  HCH3   0   0.228   8.8503   2.8311  67.5595
 FKC  H19B  H  HCH3   0   0.224   7.4236   3.7706  67.9669
 FKC  H17   H  HCH1   0   0.197   8.2956   5.2905  61.5173
 FKC  H12   H  HCH2   0   0.221   6.9551   6.3421  64.1435
 FKC  H12A  H  HCH2   0   0.204   6.6475   4.9074  63.1877
 FKC  H1    H  HCH2   0   0.223   5.2017   3.3151  66.9607
 FKC  H1A   H  HCH2   0   0.211   5.3827   1.7960  67.7930
 FKC  H4A   H  HCH2   0   0.220   6.7758  -1.0221  65.2095
 FKC  H4    H  HCH2   0   0.214   6.5895   0.4249  64.2501
 FKC  H3    H  HCH1   0   0.195   4.9018  -0.3538  66.6424
 FKC  H7    H  HCH2   0   0.203   8.6711   1.0438  63.7163
 FKC  H7A   H  HCH2   0   0.226  10.2669   1.3360  64.3671
 FKC  H8    H  HCH1   0   0.202   9.4818   3.3093  65.5697
 FKC  H2    H  HCH2   0   0.210   4.6722   2.0787  64.8355
 FKC  H2A   H  HCH2   0   0.231   3.5779   1.6781  66.1355
 FKC  H6    H  HCH2   0   0.217   9.0793  -0.4599  65.6252
 FKC  H6A   H  HCH2   0   0.218   9.5266   0.8855  66.6444
 FKC  H23   H  HCH2   0   0.202  10.9406   9.0138  60.6240
 FKC  H23A  H  HCH2   0   0.217   9.3088   9.4855  60.2565
 FKC  H22   H  HCH2   0   0.192   8.7134   7.0805  59.8042
 FKC  H22A  H  HCH2   0   0.219  10.3758   6.6334  60.0826
 FKC  H20   H  HCH1   0   0.195  10.1451   7.5052  62.4533
 FKC  H21   H  HCH3   0   0.227   7.8867   7.9789  63.3400
 FKC  H21B  H  HCH3   0   0.229   8.1943   9.0286  61.9761
 FKC  H21A  H  HCH3   0   0.207   7.1635   7.6165  61.7755
 FKC  H16   H  HCH2   0   0.226  10.3722   4.4735  60.8253
 FKC  H16A  H  HCH2   0   0.215  11.2734   5.4665  61.9435
 FKC  H15   H  HCH2   0   0.225  10.6516   2.7109  62.3664
 FKC  H15A  H  HCH2   0   0.212  11.2205   3.8157  63.6019
 FKC  H14   H  HCH1   0   0.199   8.3541   3.2857  62.7638
 FKC  H9    H  HCH1   0   0.205   6.7765   2.6248  64.3758
 FKC  H11A  H  HCH2   0   0.214   7.4522   5.0093  66.1321
 FKC  H11   H  HCH2   0   0.226   5.8857   4.6075  65.4829
 FKC  H5    H  HCH1   0   0.204   7.2865   0.2336  67.2140
 FKC  H31   H  HCH2   0   0.223   4.7372  -1.3149  64.0516
 FKC  HO1B  H  HCH2   0   0.214   3.7085   0.0914  63.9203
 FKC  H26   H  HCH3   0   0.227   1.3693  -2.7160  64.4207
 FKC  H261  H  HCH3   0   0.222   1.7506  -1.3168  63.4184
 FKC  H262  H  HCH3   0   0.226   2.8366  -2.7065  63.4327
 FKC  H30   H  HOH1   0   0.440   3.8983  -2.1961  66.7546
 FKC  C18   C  CH3    0  -0.688   9.6222   5.9160  64.6305
 FKC  C23   C  CH2    0  -0.583  10.0749   8.7411  60.0105
 FKC  H18   H  HCH3   0   0.232   9.5724   5.4636  65.6207
 FKC  H18B  H  HCH3   0   0.229  10.6728   5.9249  64.3358
 FKC  H18A  H  HCH3   0   0.228   9.3138   6.9573  64.7429
 FKC  H19A  H  HCH3   0   0.221   7.5937   2.1283  68.5680

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   deloc   1.248  0.020  1.248
 FKC  O4   C24   deloc   1.249  0.020  1.249
 FKC  C24  C23   single  1.544  0.020  1.544
 FKC  C23  C22   single  1.521  0.020  1.521
 FKC  C22  C20   single  1.537  0.020  1.537
 FKC  C16  C17   single  1.554  0.020  1.554
 FKC  C16  C15   single  1.541  0.020  1.541
 FKC  C20  C17   single  1.535  0.020  1.535
 FKC  C20  C21   single  1.527  0.020  1.527
 FKC  C17  C13   single  1.550  0.020  1.550
 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  1.533  0.020  1.533
 FKC  C26  C25   single  1.525  0.020  1.525
 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  1.538  0.020  1.538
 FKC  C29  C3    single  1.537  0.020  1.537
 FKC  C8   C9    single  1.542  0.020  1.542
 FKC  C25  O28   single  1.424  0.020  1.424
 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  1.526  0.020  1.526
 FKC  C4   C5    single  1.533  0.020  1.533
 FKC  C3   C2    single  1.527  0.020  1.527
 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  1.539  0.020  1.539
 FKC  C10  C19   single  1.534  0.020  1.534
 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  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  108.02  3.000
 FKC  H272  C27  H27   107.59  3.000
 FKC  H271  C27  H27   107.54  3.000
 FKC  H272  C27  C25   110.60  3.000
 FKC  H271  C27  C25   111.10  3.000
 FKC  H27   C27  C25   111.82  3.000
 FKC  H19B  C19  H19   107.26  3.000
 FKC  H19B  C19  H19A  107.15  3.000
 FKC  H19   C19  H19A  107.31  3.000
 FKC  H19B  C19  C10   111.23  3.000
 FKC  H19   C19  C10   113.47  3.000
 FKC  H19A  C19  C10   110.15  3.000
 FKC  C23   C24  O4    115.78  3.000
 FKC  C23   C24  O4A   117.79  3.000
 FKC  O4    C24  O4A   126.42  3.000
 FKC  H17   C17  C16   108.12  3.000
 FKC  H17   C17  C20   106.92  3.000
 FKC  C16   C17  C20   112.06  3.000
 FKC  H17   C17  C13   106.33  3.000
 FKC  C20   C17  C13   119.54  3.000
 FKC  C16   C17  C13   103.32  3.000
 FKC  H12A  C12  H12   106.31  3.000
 FKC  H12A  C12  C11   109.12  3.000
 FKC  H12   C12  C11   108.75  3.000
 FKC  H12A  C12  C13   108.74  3.000
 FKC  H12   C12  C13   111.80  3.000
 FKC  C11   C12  C13   111.94  3.000
 FKC  C14   C13  C18   112.35  3.000
 FKC  C18   C13  C12   110.54  3.000
 FKC  C14   C13  C12   106.86  3.000
 FKC  C18   C13  C17   110.04  3.000
 FKC  C12   C13  C17   116.59  3.000
 FKC  C14   C13  C17   100.04  3.000
 FKC  H1A   C1   H1    105.36  3.000
 FKC  H1A   C1   C2    108.03  3.000
 FKC  H1    C1   C2    110.15  3.000
 FKC  H1A   C1   C10   107.80  3.000
 FKC  H1    C1   C10   110.33  3.000
 FKC  C2    C1   C10   114.70  3.000
 FKC  H4    C4   H4A   105.70  3.000
 FKC  H4    C4   C5    111.20  3.000
 FKC  H4A   C4   C5    108.29  3.000
 FKC  H4    C4   C3    108.44  3.000
 FKC  H4A   C4   C3    109.44  3.000
 FKC  C5    C4   C3    113.48  3.000
 FKC  H3    C3   C29   109.67  3.000
 FKC  H3    C3   C2    107.04  3.000
 FKC  C29   C3   C2    112.98  3.000
 FKC  H3    C3   C4    106.91  3.000
 FKC  C2    C3   C4    108.84  3.000
 FKC  C29   C3   C4    111.14  3.000
 FKC  H7A   C7   H7    105.95  3.000
 FKC  H7A   C7   C6    109.48  3.000
 FKC  H7    C7   C6    110.18  3.000
 FKC  H7A   C7   C8    110.06  3.000
 FKC  H7    C7   C8    108.87  3.000
 FKC  C6    C7   C8    112.11  3.000
 FKC  H8    C8   C9    109.33  3.000
 FKC  H8    C8   C14   108.79  3.000
 FKC  C9    C8   C14   108.82  3.000
 FKC  H8    C8   C7    107.80  3.000
 FKC  C9    C8   C7    110.79  3.000
 FKC  C14   C8   C7    111.27  3.000
 FKC  C5    C10  C9    109.30  3.000
 FKC  C5    C10  C1    107.88  3.000
 FKC  C9    C10  C1    112.04  3.000
 FKC  C1    C10  C19   106.70  3.000
 FKC  C5    C10  C19   109.67  3.000
 FKC  C9    C10  C19   111.16  3.000
 FKC  H2A   C2   H2    105.79  3.000
 FKC  H2A   C2   C3    110.65  3.000
 FKC  H2    C2   C3    109.16  3.000
 FKC  H2A   C2   C1    109.32  3.000
 FKC  H2    C2   C1    110.67  3.000
 FKC  C3    C2   C1    111.12  3.000
 FKC  H6A   C6   H6    105.87  3.000
 FKC  H6A   C6   C5    109.89  3.000
 FKC  H6    C6   C5    109.29  3.000
 FKC  H6A   C6   C7    109.18  3.000
 FKC  H6    C6   C7    110.01  3.000
 FKC  C5    C6   C7    112.41  3.000
 FKC  H22A  C22  H22   105.71  3.000
 FKC  H22A  C22  C20   109.45  3.000
 FKC  H22   C22  C20   108.31  3.000
 FKC  H22A  C22  C23   108.05  3.000
 FKC  H22   C22  C23   110.01  3.000
 FKC  C20   C22  C23   114.91  3.000
 FKC  H20   C20  C21   108.14  3.000
 FKC  H20   C20  C22   107.72  3.000
 FKC  C21   C20  C22   110.13  3.000
 FKC  H20   C20  C17   107.94  3.000
 FKC  C21   C20  C17   113.06  3.000
 FKC  C22   C20  C17   109.67  3.000
 FKC  H21A  C21  H21B  107.39  3.000
 FKC  H21A  C21  H21   107.66  3.000
 FKC  H21B  C21  H21   106.71  3.000
 FKC  H21A  C21  C20   110.97  3.000
 FKC  H21B  C21  C20   111.39  3.000
 FKC  H21   C21  C20   112.45  3.000
 FKC  H16A  C16  H16   106.15  3.000
 FKC  H16A  C16  C15   111.03  3.000
 FKC  H16   C16  C15   111.13  3.000
 FKC  H16A  C16  C17   110.50  3.000
 FKC  H16   C16  C17   110.92  3.000
 FKC  C15   C16  C17   107.16  3.000
 FKC  H15A  C15  H15   106.67  3.000
 FKC  H15A  C15  C14   110.61  3.000
 FKC  H15   C15  C14   112.69  3.000
 FKC  H15A  C15  C16   111.23  3.000
 FKC  H15   C15  C16   112.37  3.000
 FKC  C14   C15  C16   103.36  3.000
 FKC  H14   C14  C15   106.57  3.000
 FKC  H14   C14  C8    106.04  3.000
 FKC  C15   C14  C8    118.84  3.000
 FKC  H14   C14  C13   105.71  3.000
 FKC  C8    C14  C13   114.87  3.000
 FKC  C15   C14  C13   103.87  3.000
 FKC  H9    C9   C11   105.73  3.000
 FKC  H9    C9   C10   107.45  3.000
 FKC  C11   C9   C10   114.17  3.000
 FKC  H9    C9   C8    105.32  3.000
 FKC  C10   C9   C8    112.50  3.000
 FKC  C11   C9   C8    110.98  3.000
 FKC  H11   C11  H11A  105.70  3.000
 FKC  H11   C11  C9    109.90  3.000
 FKC  H11A  C11  C9    110.38  3.000
 FKC  H11   C11  C12   107.95  3.000
 FKC  H11A  C11  C12   109.39  3.000
 FKC  C9    C11  C12   113.22  3.000
 FKC  H5    C5   C6    107.66  3.000
 FKC  H5    C5   C10   106.76  3.000
 FKC  C6    C5   C10   111.85  3.000
 FKC  H5    C5   C4    106.23  3.000
 FKC  C10   C5   C4    113.09  3.000
 FKC  C6    C5   C4    110.85  3.000
 FKC  HO1B  C29  H31   105.83  3.000
 FKC  HO1B  C29  C25   108.47  3.000
 FKC  H31   C29  C25   106.68  3.000
 FKC  HO1B  C29  C3    109.21  3.000
 FKC  H31   C29  C3    109.31  3.000
 FKC  C25   C29  C3    116.79  3.000
 FKC  O28   C25  C26   105.67  3.000
 FKC  O28   C25  C29   110.35  3.000
 FKC  C26   C25  C29   108.91  3.000
 FKC  O28   C25  C27   110.01  3.000
 FKC  C29   C25  C27   112.14  3.000
 FKC  C26   C25  C27   109.55  3.000
 FKC  H262  C26  H261  107.88  3.000
 FKC  H262  C26  H26   108.25  3.000
 FKC  H261  C26  H26   107.80  3.000
 FKC  H262  C26  C25   111.22  3.000
 FKC  H261  C26  C25   110.47  3.000
 FKC  H26   C26  C25   111.09  3.000
 FKC  H30   O28  C25   108.45  3.000
 FKC  H18A  C18  H18B  106.97  3.000
 FKC  H18A  C18  H18   106.83  3.000
 FKC  H18B  C18  H18   107.02  3.000
 FKC  H18A  C18  C13   110.68  3.000
 FKC  H18B  C18  C13   112.37  3.000
 FKC  H18   C18  C13   112.63  3.000
 FKC  H23A  C23  H23   104.92  3.000
 FKC  H23A  C23  C22   110.59  3.000
 FKC  H23   C23  C22   109.60  3.000
 FKC  H23A  C23  C24   106.80  3.000
 FKC  H23   C23  C24   108.52  3.000
 FKC  C22   C23  C24   115.82  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  Var_01  C14  C15  C16  C17   10.99  30.0  1
 FKC  Var_02  C9   C11  C12  C13  -55.55  30.0  1
 FKC  Var_03  C10  C1   C2   C3    57.84  30.0  1
 FKC  Var_04  C5   C6   C7   C8    54.17  30.0  1
 FKC  Var_05  C3   C29  C25  C27   57.34  30.0  2
 FKC  Var_06  C20  C22  C23  C24  178.36  30.0  3
 FKC  Var_07  C22  C23  C24  O4A   16.62  30.0  3
 FKC  Var_08  H26  C26  C25  C27  -58.87  30.0  3
 FKC  Var_09  H27  C27  C25  C29  -63.33  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  C23  0.020

