# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 20:03:38 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)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
 FUA  FUA  '(2Z)-2-[(3beta,4beta,5alpha,8alpha,9beta,11beta,13alpha,16beta,17Z)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid'  ligand  84  37  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FUA
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
 FUA  C1    C  CH2    0  -0.417  -1.8849   0.5377   4.1291
 FUA  C2    C  CH2    0  -0.487  -2.0873   0.6785   5.6344
 FUA  C3    C  CH1    0   0.068  -1.1173  -0.1766   6.4376
 FUA  C4    C  CH1    0  -0.244   0.3284   0.0903   6.0177
 FUA  C5    C  CH1    0  -0.197   0.5016  -0.0664   4.4960
 FUA  C6    C  CH2    0  -0.434   1.9675   0.0896   4.0741
 FUA  C7    C  CH2    0  -0.443   2.1732   0.4018   2.5844
 FUA  C8    C  CT     0  -0.007   1.0421  -0.1263   1.6952
 FUA  C9    C  CH1    0  -0.233  -0.2309   0.6642   2.1215
 FUA  C10   C  CT     0  -0.022  -0.4449   0.8470   3.6833
 FUA  C11   C  CH1    0   0.066  -1.4579   0.3357   1.2702
 FUA  C12   C  CH2    0  -0.500  -1.1667   0.6095  -0.2133
 FUA  C13   C  CH1    0  -0.245   0.0626  -0.1607  -0.6607
 FUA  C14   C  CT     0  -0.067   1.3068   0.2007   0.1871
 FUA  C15   C  CH2    0  -0.461   2.3828  -0.6522  -0.5049
 FUA  C16   C  CH1    0  -0.008   2.0323  -0.6064  -1.9988
 FUA  C17   C  C      0   0.141   0.5826  -0.1525  -2.0822
 FUA  C18   C  CH3    0  -0.664   1.2924  -0.7939   6.8076
 FUA  C19   C  CH3    0  -0.698  -0.1510   2.3287   3.9804
 FUA  C20   C  CH3    0  -0.698   0.9557  -1.6577   1.8828
 FUA  C21   C  CH3    0  -0.686   1.6915   1.6726  -0.0506
 FUA  C22   C  C      0  -0.151  -0.0089   0.1377  -3.2448
 FUA  C23   C  CH2    0  -0.517  -1.4440   0.5800  -3.3781
 FUA  C24   C  CH2    0  -0.496  -2.4114  -0.6122  -3.3782
 FUA  C25   C  C1     0  -0.262  -3.8438  -0.1812  -3.4381
 FUA  C26   C  C      0   0.083  -4.6752  -0.2377  -4.4819
 FUA  C27   C  CH3    0  -0.706  -6.0905   0.2520  -4.3727
 FUA  C28   C  CH3    0  -0.719  -4.3072  -0.7700  -5.8349
 FUA  C29   C  C      0   0.372   0.7390  -0.0014  -4.5701
 FUA  C32   C  CH3    0  -0.776   4.4292   1.0009  -4.2823
 FUA  O1    O  OH1    0  -0.663  -1.8725  -1.0036   1.4622
 FUA  O2    O  O2     0  -0.455   2.8326   0.3438  -2.7208
 FUA  O3    O  O      0  -0.468   4.3933  -1.1709  -3.2511
 FUA  O4    O  O      0  -0.604   1.3120  -1.0831  -4.8057
 FUA  O5    O  OC    -1  -0.607   0.6848   0.9870  -5.3295
 FUA  O6    O  OH1    0  -0.678  -1.3793  -1.5588   6.2667
 FUA  H11A  H  HCH2   0   0.229  -2.1467  -0.4768   3.8271
 FUA  H12   H  HCH2   0   0.217  -2.5913   1.2002   3.6215
 FUA  H21   H  HCH2   0   0.230  -3.1164   0.4057   5.8937
 FUA  H22   H  HCH2   0   0.221  -1.9772   1.7199   5.9487
 FUA  H3    H  HCH1   0   0.196  -1.2157   0.0899   7.5019
 FUA  H4    H  HCH1   0   0.218   0.5439   1.1285   6.2980
 FUA  H5    H  HCH1   0   0.224   0.1950  -1.0933   4.2872
 FUA  H61   H  HCH2   0   0.217   2.4358   0.8841   4.6643
 FUA  H62   H  HCH2   0   0.226   2.5030  -0.8252   4.3360
 FUA  H71   H  HCH2   0   0.225   2.2504   1.4833   2.4579
 FUA  H72   H  HCH2   0   0.227   3.1326  -0.0078   2.2537
 FUA  H9    H  HCH1   0   0.233  -0.0176   1.6850   1.7953
 FUA  H11   H  HCH1   0   0.209  -2.2655   1.0220   1.5621
 FUA  H121  H  HCH2   0   0.238  -2.0525   0.3253  -0.7882
 FUA  H122  H  HCH2   0   0.228  -1.0368   1.6851  -0.3629
 FUA  H13   H  HCH1   0   0.240  -0.1643  -1.2177  -0.4638
 FUA  H151  H  HCH2   0   0.250   2.3337  -1.6914  -0.1773
 FUA  H152  H  HCH2   0   0.244   3.4005  -0.3081  -0.3093
 FUA  H16   H  HCH1   0   0.254   2.1610  -1.5837  -2.4615
 FUA  H181  H  HCH3   0   0.221   1.0895  -0.7242   7.8786
 FUA  H182  H  HCH3   0   0.217   1.2091  -1.8432   6.5218
 FUA  H183  H  HCH3   0   0.228   2.3296  -0.4940   6.6591
 FUA  H191  H  HCH3   0   0.230  -0.2708   2.5974   5.0295
 FUA  H192  H  HCH3   0   0.232   0.8652   2.6067   3.6967
 FUA  H193  H  HCH3   0   0.225  -0.8263   2.9677   3.4062
 FUA  H201  H  HCH3   0   0.243   0.2989  -1.9506   2.6940
 FUA  H202  H  HCH3   0   0.230   0.5859  -2.1798   1.0033
 FUA  H203  H  HCH3   0   0.215   1.9430  -2.0694   2.1043
 FUA  H211  H  HCH3   0   0.244   1.6981   1.9056  -1.1153
 FUA  H212  H  HCH3   0   0.231   1.0182   2.3909   0.4150
 FUA  H213  H  HCH3   0   0.231   2.6946   1.8778   0.3242
 FUA  H231  H  HCH2   0   0.236  -1.7246   1.2797  -2.5907
 FUA  H232  H  HCH2   0   0.240  -1.5617   1.1262  -4.3151
 FUA  H241  H  HCH2   0   0.239  -2.1586  -1.2822  -4.2024
 FUA  H242  H  HCH2   0   0.229  -2.2542  -1.1960  -2.4650
 FUA  H25   H  H      0   0.219  -4.2292   0.2493  -2.5154
 FUA  H271  H  HCH3   0   0.230  -6.7990  -0.5486  -4.6022
 FUA  H272  H  HCH3   0   0.235  -6.3194   0.6281  -3.3758
 FUA  H273  H  HCH3   0   0.230  -6.2873   1.0523  -5.0910
 FUA  H281  H  HCH3   0   0.238  -3.2807  -1.1248  -5.8997
 FUA  H282  H  HCH3   0   0.234  -4.9658  -1.5946  -6.1201
 FUA  H283  H  HCH3   0   0.235  -4.4379   0.0044  -6.5949
 FUA  H321  H  HCH3   0   0.253   5.3985   0.7269  -4.6893
 FUA  H322  H  HCH3   0   0.272   3.7261   1.1429  -5.1049
 FUA  H323  H  HCH3   0   0.262   4.5129   1.9543  -3.7615
 FUA  HO1   H  HOH1   0   0.441  -2.6503  -1.1505   0.9149
 FUA  HO6   H  HOH1   0   0.444  -2.3103  -1.7097   6.4558
 FUA  C31   C  C      0   0.571   3.9064  -0.0725  -3.3723

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
 FUA  C1   C2    single  1.525  0.020  1.525
 FUA  C1   C10   single  1.539  0.020  1.539
 FUA  C1   H11A  single  0.970  0.020  1.090
 FUA  C1   H12   single  0.970  0.020  1.090
 FUA  C2   C3    single  1.522  0.020  1.522
 FUA  C2   H21   single  0.970  0.020  1.090
 FUA  C2   H22   single  0.970  0.020  1.090
 FUA  C3   C4    single  1.529  0.020  1.529
 FUA  C3   O6    single  1.417  0.020  1.417
 FUA  C3   H3    single  0.970  0.020  1.090
 FUA  C4   C5    single  1.539  0.020  1.539
 FUA  C4   C18   single  1.528  0.020  1.528
 FUA  C4   H4    single  0.970  0.020  1.090
 FUA  C5   C6    single  1.533  0.020  1.533
 FUA  C5   C10   single  1.546  0.020  1.546
 FUA  C5   H5    single  0.970  0.020  1.090
 FUA  C6   C7    single  1.536  0.020  1.536
 FUA  C6   H61   single  0.970  0.020  1.090
 FUA  C6   H62   single  0.970  0.020  1.090
 FUA  C7   C8    single  1.533  0.020  1.533
 FUA  C7   H71   single  0.970  0.020  1.090
 FUA  C7   H72   single  0.970  0.020  1.090
 FUA  C8   C9    single  1.558  0.020  1.558
 FUA  C8   C14   single  1.566  0.020  1.566
 FUA  C8   C20   single  1.545  0.020  1.545
 FUA  C9   C10   single  1.587  0.020  1.587
 FUA  C9   C11   single  1.529  0.020  1.529
 FUA  C9   H9    single  0.970  0.020  1.090
 FUA  C10  C19   single  1.540  0.020  1.540
 FUA  C11  C12   single  1.536  0.020  1.536
 FUA  C11  O1    single  1.415  0.020  1.415
 FUA  C11  H11   single  0.970  0.020  1.090
 FUA  C12  C13   single  1.518  0.020  1.518
 FUA  C12  H121  single  0.970  0.020  1.090
 FUA  C12  H122  single  0.970  0.020  1.090
 FUA  C13  C14   single  1.548  0.020  1.548
 FUA  C13  C17   single  1.514  0.020  1.514
 FUA  C13  H13   single  0.970  0.020  1.090
 FUA  C14  C15   single  1.538  0.020  1.538
 FUA  C14  C21   single  1.540  0.020  1.540
 FUA  C15  C16   single  1.535  0.020  1.535
 FUA  C15  H151  single  0.970  0.020  1.090
 FUA  C15  H152  single  0.970  0.020  1.090
 FUA  C16  C17   single  1.521  0.020  1.521
 FUA  C16  O2    single  1.437  0.020  1.437
 FUA  C16  H16   single  0.970  0.020  1.090
 FUA  C17  C22   double  1.336  0.020  1.336
 FUA  C18  H181  single  0.970  0.020  1.090
 FUA  C18  H182  single  0.970  0.020  1.090
 FUA  C18  H183  single  0.970  0.020  1.090
 FUA  C19  H191  single  0.970  0.020  1.090
 FUA  C19  H192  single  0.970  0.020  1.090
 FUA  C19  H193  single  0.970  0.020  1.090
 FUA  C20  H201  single  0.970  0.020  1.090
 FUA  C20  H202  single  0.970  0.020  1.090
 FUA  C20  H203  single  0.970  0.020  1.090
 FUA  C21  H211  single  0.970  0.020  1.090
 FUA  C21  H212  single  0.970  0.020  1.090
 FUA  C21  H213  single  0.970  0.020  1.090
 FUA  C22  C23   single  1.508  0.020  1.508
 FUA  C22  C29   single  1.528  0.020  1.528
 FUA  C23  C24   single  1.535  0.020  1.535
 FUA  C23  H231  single  0.970  0.020  1.090
 FUA  C23  H232  single  0.970  0.020  1.090
 FUA  C24  C25   single  1.497  0.020  1.497
 FUA  C24  H241  single  0.970  0.020  1.090
 FUA  C24  H242  single  0.970  0.020  1.090
 FUA  C25  C26   double  1.336  0.020  1.336
 FUA  C25  H25   single  0.930  0.020  1.080
 FUA  C26  C27   single  1.502  0.020  1.502
 FUA  C26  C28   single  1.500  0.020  1.500
 FUA  C27  H271  single  0.970  0.020  1.090
 FUA  C27  H272  single  0.970  0.020  1.090
 FUA  C27  H273  single  0.970  0.020  1.090
 FUA  C28  H281  single  0.970  0.020  1.090
 FUA  C28  H282  single  0.970  0.020  1.090
 FUA  C28  H283  single  0.970  0.020  1.090
 FUA  C29  O4    deloc   1.247  0.020  1.247
 FUA  C29  O5    deloc   1.248  0.020  1.248
 FUA  C31  C32   single  1.501  0.020  1.501
 FUA  C31  O2    single  1.323  0.020  1.323
 FUA  C31  O3    double  1.208  0.020  1.208
 FUA  C32  H321  single  0.970  0.020  1.090
 FUA  C32  H322  single  0.970  0.020  1.090
 FUA  C32  H323  single  0.970  0.020  1.090
 FUA  O1   HO1   single  0.850  0.020  0.980
 FUA  O6   HO6   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
 FUA  H12   C1   H11A  106.26  3.000
 FUA  H12   C1   C10   110.38  3.000
 FUA  H11A  C1   C10   109.35  3.000
 FUA  H12   C1   C2    108.45  3.000
 FUA  H11A  C1   C2    109.11  3.000
 FUA  C10   C1   C2    113.05  3.000
 FUA  H22   C2   H21   105.29  3.000
 FUA  H22   C2   C3    108.61  3.000
 FUA  H21   C2   C3    109.50  3.000
 FUA  H22   C2   C1    110.99  3.000
 FUA  H21   C2   C1    109.58  3.000
 FUA  C3    C2   C1    112.60  3.000
 FUA  H3    C3   O6    109.63  3.000
 FUA  H3    C3   C4    107.91  3.000
 FUA  O6    C3   C4    108.17  3.000
 FUA  H3    C3   C2    108.48  3.000
 FUA  O6    C3   C2    111.50  3.000
 FUA  C4    C3   C2    111.07  3.000
 FUA  H4    C4   C18   106.96  3.000
 FUA  H4    C4   C5    109.08  3.000
 FUA  C18   C4   C5    112.40  3.000
 FUA  H4    C4   C3    106.31  3.000
 FUA  C18   C4   C3    110.70  3.000
 FUA  C5    C4   C3    111.11  3.000
 FUA  H5    C5   C10   106.45  3.000
 FUA  H5    C5   C6    108.15  3.000
 FUA  C10   C5   C6    112.37  3.000
 FUA  H5    C5   C4    104.66  3.000
 FUA  C10   C5   C4    112.99  3.000
 FUA  C6    C5   C4    111.67  3.000
 FUA  H62   C6   H61   105.59  3.000
 FUA  H62   C6   C7    109.71  3.000
 FUA  H61   C6   C7    108.55  3.000
 FUA  H62   C6   C5    108.52  3.000
 FUA  H61   C6   C5    109.53  3.000
 FUA  C7    C6   C5    114.56  3.000
 FUA  H72   C7   H71   105.89  3.000
 FUA  H72   C7   C8    110.04  3.000
 FUA  H71   C7   C8    109.05  3.000
 FUA  H72   C7   C6    109.54  3.000
 FUA  H71   C7   C6    108.86  3.000
 FUA  C8    C7   C6    113.20  3.000
 FUA  C20   C8   C14   109.47  3.000
 FUA  C20   C8   C9    115.08  3.000
 FUA  C14   C8   C9    107.20  3.000
 FUA  C20   C8   C7    108.20  3.000
 FUA  C14   C8   C7    111.23  3.000
 FUA  C9    C8   C7    105.63  3.000
 FUA  H9    C9   C11   101.02  3.000
 FUA  H9    C9   C10   102.27  3.000
 FUA  C11   C9   C10   117.68  3.000
 FUA  H9    C9   C8    103.46  3.000
 FUA  C11   C9   C8    113.23  3.000
 FUA  C10   C9   C8    115.97  3.000
 FUA  C19   C10  C9    105.97  3.000
 FUA  C19   C10  C5    110.50  3.000
 FUA  C9    C10  C5    111.51  3.000
 FUA  C19   C10  C1    108.43  3.000
 FUA  C9    C10  C1    112.84  3.000
 FUA  C5    C10  C1    107.57  3.000
 FUA  H11   C11  O1    109.85  3.000
 FUA  H11   C11  C12   106.52  3.000
 FUA  O1    C11  C12   110.80  3.000
 FUA  H11   C11  C9    107.91  3.000
 FUA  O1    C11  C9    111.28  3.000
 FUA  C12   C11  C9    110.32  3.000
 FUA  H122  C12  H121  106.25  3.000
 FUA  H122  C12  C13   111.25  3.000
 FUA  H121  C12  C13   111.66  3.000
 FUA  H122  C12  C11   109.26  3.000
 FUA  H121  C12  C11   107.93  3.000
 FUA  C13   C12  C11   110.34  3.000
 FUA  H13   C13  C17   104.14  3.000
 FUA  H13   C13  C14   107.00  3.000
 FUA  C17   C13  C14   103.70  3.000
 FUA  H13   C13  C12   105.55  3.000
 FUA  C17   C13  C12   123.52  3.000
 FUA  C14   C13  C12   111.78  3.000
 FUA  C21   C14  C15   106.62  3.000
 FUA  C21   C14  C13   109.84  3.000
 FUA  C15   C14  C13   100.75  3.000
 FUA  C21   C14  C8    112.99  3.000
 FUA  C15   C14  C8    115.85  3.000
 FUA  C13   C14  C8    110.05  3.000
 FUA  H152  C15  H151  106.76  3.000
 FUA  H152  C15  C16   112.19  3.000
 FUA  H151  C15  C16   108.08  3.000
 FUA  H152  C15  C14   113.38  3.000
 FUA  H151  C15  C14   111.21  3.000
 FUA  C16   C15  C14   105.17  3.000
 FUA  H16   C16  O2    108.31  3.000
 FUA  H16   C16  C17   110.93  3.000
 FUA  O2    C16  C17   107.81  3.000
 FUA  H16   C16  C15   111.08  3.000
 FUA  O2    C16  C15   112.42  3.000
 FUA  C17   C16  C15   106.25  3.000
 FUA  C22   C17  C16   122.29  3.000
 FUA  C22   C17  C13   131.77  3.000
 FUA  C16   C17  C13   105.92  3.000
 FUA  H183  C18  H182  107.56  3.000
 FUA  H183  C18  H181  107.03  3.000
 FUA  H182  C18  H181  107.70  3.000
 FUA  H183  C18  C4    111.76  3.000
 FUA  H182  C18  C4    111.90  3.000
 FUA  H181  C18  C4    110.66  3.000
 FUA  H193  C19  H192  106.86  3.000
 FUA  H193  C19  H191  107.09  3.000
 FUA  H192  C19  H191  106.86  3.000
 FUA  H193  C19  C10   110.08  3.000
 FUA  H192  C19  C10   111.89  3.000
 FUA  H191  C19  C10   113.71  3.000
 FUA  H203  C20  H202  106.88  3.000
 FUA  H203  C20  H201  107.10  3.000
 FUA  H202  C20  H201  105.63  3.000
 FUA  H203  C20  C8    110.34  3.000
 FUA  H202  C20  C8    113.37  3.000
 FUA  H201  C20  C8    113.11  3.000
 FUA  H213  C21  H212  107.32  3.000
 FUA  H213  C21  H211  106.85  3.000
 FUA  H212  C21  H211  106.28  3.000
 FUA  H213  C21  C14   110.90  3.000
 FUA  H212  C21  C14   114.21  3.000
 FUA  H211  C21  C14   110.90  3.000
 FUA  C29   C22  C23   114.58  3.000
 FUA  C29   C22  C17   121.21  3.000
 FUA  C23   C22  C17   124.19  3.000
 FUA  H232  C23  H231  105.74  3.000
 FUA  H232  C23  C24   108.70  3.000
 FUA  H231  C23  C24   109.65  3.000
 FUA  H232  C23  C22   109.00  3.000
 FUA  H231  C23  C22   111.69  3.000
 FUA  C24   C23  C22   111.84  3.000
 FUA  H242  C24  H241  105.61  3.000
 FUA  H242  C24  C25   108.92  3.000
 FUA  H241  C24  C25   111.59  3.000
 FUA  H242  C24  C23   108.87  3.000
 FUA  H241  C24  C23   109.31  3.000
 FUA  C25   C24  C23   112.29  3.000
 FUA  H25   C25  C26   117.30  3.000
 FUA  H25   C25  C24   114.75  3.000
 FUA  C26   C25  C24   127.93  3.000
 FUA  C28   C26  C27   114.37  3.000
 FUA  C28   C26  C25   124.56  3.000
 FUA  C27   C26  C25   121.07  3.000
 FUA  H273  C27  H272  108.09  3.000
 FUA  H273  C27  H271  106.35  3.000
 FUA  H272  C27  H271  107.98  3.000
 FUA  H273  C27  C26   111.13  3.000
 FUA  H272  C27  C26   112.15  3.000
 FUA  H271  C27  C26   110.90  3.000
 FUA  H283  C28  H282  106.32  3.000
 FUA  H283  C28  H281  107.61  3.000
 FUA  H282  C28  H281  107.88  3.000
 FUA  H283  C28  C26   110.27  3.000
 FUA  H282  C28  C26   110.81  3.000
 FUA  H281  C28  C26   113.63  3.000
 FUA  O5    C29  O4    126.32  3.000
 FUA  O5    C29  C22   115.76  3.000
 FUA  O4    C29  C22   117.90  3.000
 FUA  H323  C32  H322  107.22  3.000
 FUA  H323  C32  H321  109.34  3.000
 FUA  H322  C32  H321  108.98  3.000
 FUA  H323  C32  C31   111.26  3.000
 FUA  H322  C32  C31   109.00  3.000
 FUA  H321  C32  C31   110.94  3.000
 FUA  HO1   O1   C11   107.71  3.000
 FUA  C31   O2   C16   119.43  3.000
 FUA  HO6   O6   C3    107.95  3.000
 FUA  O3    C31  O2    124.33  3.000
 FUA  O3    C31  C32   124.81  3.000
 FUA  O2    C31  C32   110.86  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
 FUA  Var_01  C10   C1   C2   C3    -55.52  30.0  1
 FUA  Var_02  C8    C7   C6   C5    -27.04  30.0  1
 FUA  Var_03  C23   C22  C17  C13     1.23  30.0  2
 FUA  Var_04  C32   C31  O2   C16   168.11  30.0  2
 FUA  Var_05  C24   C23  C22  C17   -82.62  30.0  3
 FUA  Var_06  O4    C29  C22  C17    51.57  30.0  2
 FUA  Var_07  C27   C26  C25  C24  -179.48   0.0  2
 FUA  Var_08  C25   C24  C23  C22   177.02  30.0  3
 FUA  Var_09  C26   C25  C24  C23   105.25  30.0  3
 FUA  Var_10  H271  C27  C26  C25  -121.18  30.0  3
 FUA  Var_11  H281  C28  C26  C25     0.47  30.0  3
 FUA  Var_12  H321  C32  C31  O2    170.44  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
 FUA  chir_01  C3   C2   C4   O6   positiv
 FUA  chir_02  C4   C3   C5   C18  positiv
 FUA  chir_03  C5   C10  C6   C4   negativ
 FUA  chir_04  C8   C14  C9   C7   positiv
 FUA  chir_05  C9   C11  C10  C8   negativ
 FUA  chir_06  C10  C5   C9   C1   negativ
 FUA  chir_07  C11  O1   C9   C12  negativ
 FUA  chir_08  C13  C17  C14  C12  negativ
 FUA  chir_09  C14  C13  C15  C8   positiv
 FUA  chir_10  C16  O2   C17  C15  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
 FUA  plan-1  C22  0.020
 FUA  plan-1  C29  0.020
 FUA  plan-1  O4   0.020
 FUA  plan-1  O5   0.020
 FUA  plan-2  C24  0.020
 FUA  plan-2  C25  0.020
 FUA  plan-2  C26  0.020
 FUA  plan-2  C27  0.020
 FUA  plan-2  C28  0.020
 FUA  plan-2  H25  0.020
 FUA  plan-3  C32  0.020
 FUA  plan-3  O2   0.020
 FUA  plan-3  O3   0.020
 FUA  plan-3  C31  0.020

