# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 09:41:03 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(\C)=C/CC\C(C)=C/CCC(\C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(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
 FFK  FFK  '[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate'  ligand  90  43  .  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_FFK
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
 FFK  C13  C  CH3    0  -0.785  -0.0316  -3.0248   0.9421
 FFK  C24  C  CH2    0  -0.195  -0.7707   1.6240   1.0694
 FFK  C26  C  C      0   0.131  -2.6641   1.1808   2.6848
 FFK  C28  C  CH3    0  -0.714  -3.1579   0.5194   3.9372
 FFK  C01  C  CH1    0  -0.004   4.3695   1.1540   2.0128
 FFK  C02  C  CH1    0  -0.003   2.9386   0.6437   1.8798
 FFK  C03  C  CH1    0  -0.127   2.9705  -0.8327   1.5164
 FFK  C04  C  CH1    0   0.271   3.8021  -1.0296   0.2406
 FFK  C06  C  CH1    0  -0.011   5.1734   0.8468   0.7443
 FFK  C07  C  CH2    0  -0.164   6.6388   1.1788   0.9237
 FFK  C12  C  C      0   0.522   1.3644  -2.6627   1.3716
 FFK  C25  C  C1     0  -0.307  -1.3919   1.0559   2.3020
 FFK  C27  C  CH2    0  -0.507  -3.7067   1.9364   1.9037
 FFK  C29  C  CH2    0  -0.502  -4.5258   1.0116   0.9886
 FFK  C30  C  C1     0  -0.259  -5.5667   1.7601   0.2166
 FFK  C31  C  C      0   0.103  -5.6124   1.9338  -1.1074
 FFK  C32  C  CH2    0  -0.521  -4.6009   1.3475  -2.0576
 FFK  C33  C  CH3    0  -0.716  -6.7360   2.6947  -1.7505
 FFK  C34  C  CH2    0  -0.487  -5.0066  -0.0608  -2.5297
 FFK  C35  C  C1     0  -0.289  -3.9872  -0.6652  -3.4501
 FFK  C36  C  C      0   0.182  -2.9573  -1.4167  -3.0560
 FFK  C37  C  CH3    0  -0.740  -1.9286  -1.9286  -4.0157
 FFK  C38  C  CH2    0  -0.548  -2.7585  -1.8127  -1.6168
 FFK  C39  C  CH2    0  -0.487  -3.6047  -3.0327  -1.2218
 FFK  C40  C  C1     0  -0.235  -3.5549  -3.2911   0.2511
 FFK  C41  C  C      0   0.078  -3.2015  -4.4048   0.8958
 FFK  C42  C  CH3    0  -0.718  -2.7637  -5.6771   0.2333
 FFK  C43  C  CH3    0  -0.705  -3.2059  -4.4582   2.3963
 FFK  N14  N  NH1    0  -0.665   1.6387  -1.3493   1.3551
 FFK  O05  O  O2     0  -0.498   5.0926  -0.5338   0.4268
 FFK  O09  O  OH1    0  -0.675   4.3015   2.5459   2.2453
 FFK  O10  O  OH1    0  -0.667   2.2265   0.7908   3.0858
 FFK  O11  O  O      0  -0.525   2.1869  -3.5137   1.6978
 FFK  O17  O  O      0  -0.797   2.6421  -0.3975  -3.2846
 FFK  O18  O  OP    -1  -0.787   2.3224  -2.5554  -1.8493
 FFK  O19  O  O2     0  -0.725   0.7709  -0.6027  -1.5607
 FFK  O21  O  O      0  -0.745  -1.0301   1.0978  -2.1670
 FFK  O22  O  OP    -1  -0.797   1.2330   1.9334  -1.2253
 FFK  O23  O  O2     0  -0.622  -0.3459   0.5430   0.2506
 FFK  P20  P  P      0   1.390   0.1595   0.8903  -1.2870
 FFK  H1   H  HCH3   0   0.263  -0.0005  -3.2896  -0.1156
 FFK  H2   H  HCH3   0   0.243  -0.3883  -3.8898   1.4968
 FFK  H3   H  HCH3   0   0.255  -0.7499  -2.2137   1.0462
 FFK  H4   H  HCH2   0   0.213  -1.4732   2.2637   0.5274
 FFK  H5   H  HCH2   0   0.207   0.0901   2.2458   1.3405
 FFK  H6   H  HCH3   0   0.234  -3.9629  -0.1873   3.7187
 FFK  H7   H  HCH3   0   0.237  -2.3680  -0.0282   4.4505
 FFK  H8   H  HCH3   0   0.232  -3.5727   1.2544   4.6315
 FFK  H9   H  HCH1   0   0.220   4.8392   0.6377   2.8632
 FFK  H10  H  HCH1   0   0.241   2.4484   1.1996   1.0663
 FFK  H11  H  HCH1   0   0.248   3.4692  -1.3866   2.3192
 FFK  H12  H  HCH1   0   0.239   3.9141  -2.0977   0.0372
 FFK  H13  H  HCH1   0   0.225   4.7710   1.4556  -0.0770
 FFK  H14  H  HCH2   0   0.200   6.7187   2.2186   1.2625
 FFK  H15  H  HCH2   0   0.196   7.0537   0.5475   1.7223
 FFK  H16  H  H      0   0.223  -0.7172   0.4711   2.9226
 FFK  H17  H  HCH2   0   0.234  -4.3834   2.4433   2.5992
 FFK  H18  H  HCH2   0   0.261  -3.8397   0.4815   0.3269
 FFK  H19  H  H      0   0.217  -6.3567   2.2071   0.8176
 FFK  H20  H  HCH2   0   0.223  -4.5088   2.0000  -2.9314
 FFK  H21  H  HCH2   0   0.268  -3.6037   1.2895  -1.6169
 FFK  H22  H  HCH3   0   0.230  -6.3581   3.5567  -2.3067
 FFK  H23  H  HCH3   0   0.230  -7.2708   2.0728  -2.4740
 FFK  H24  H  HCH3   0   0.233  -7.4615   3.0551  -1.0210
 FFK  H25  H  HCH2   0   0.230  -5.1550  -0.6899  -1.6491
 FFK  H26  H  HCH2   0   0.225  -5.9779  -0.0106  -3.0307
 FFK  H27  H  H      0   0.207  -4.0736  -0.4087  -4.5036
 FFK  H28  H  HCH3   0   0.247  -0.9472  -1.5330  -3.7442
 FFK  H29  H  HCH3   0   0.219  -1.8499  -3.0188  -3.9717
 FFK  H30  H  HCH3   0   0.224  -2.1440  -1.6468  -5.0470
 FFK  H31  H  HCH2   0   0.262  -1.7035  -2.0243  -1.4330
 FFK  H32  H  HCH2   0   0.255  -2.9953  -0.9741  -0.9598
 FFK  H33  H  HCH2   0   0.224  -4.6445  -2.8389  -1.5088
 FFK  H34  H  HCH2   0   0.233  -3.2898  -3.9053  -1.7988
 FFK  H35  H  H      0   0.211  -3.8383  -2.4342   0.8608
 FFK  H36  H  HCH3   0   0.230  -1.7404  -5.9274   0.5272
 FFK  H37  H  HCH3   0   0.231  -3.3900  -6.5140   0.5534
 FFK  H38  H  HCH3   0   0.237  -2.7959  -5.6337  -0.8531
 FFK  H39  H  HCH3   0   0.231  -3.5142  -3.5111   2.8393
 FFK  H40  H  HCH3   0   0.229  -3.8780  -5.2393   2.7621
 FFK  H41  H  HCH3   0   0.226  -2.2120  -4.7011   2.7834
 FFK  H42  H  HNH1   0   0.440   0.9230  -0.7126   1.0199
 FFK  H43  H  HOH1   0   0.456   8.2291   1.2334  -0.1759
 FFK  H44  H  HOH1   0   0.460   5.0050   2.8005   2.8477
 FFK  H45  H  HOH1   0   0.448   2.1546   1.7323   3.2724
 FFK  H48  H  HCH2   0   0.240  -3.2593   2.7209   1.2921
 FFK  H49  H  HCH2   0   0.229  -5.0150   0.2440   1.5979
 FFK  O08  O  OH1    0  -0.670   7.3084   0.9862  -0.2990
 FFK  O15  O  O2     0  -0.627   3.2164  -0.3699  -0.8409
 FFK  P16  P  P      0   1.379   2.2758  -1.0678  -1.9997

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
 FFK  O11  C12  double  1.228  0.020  1.228
 FFK  O08  C07  single  1.407  0.020  1.407
 FFK  C07  C06  single  1.513  0.020  1.513
 FFK  C12  C13  single  1.505  0.020  1.505
 FFK  C12  N14  single  1.342  0.020  1.342
 FFK  O10  C02  single  1.408  0.020  1.408
 FFK  C01  O09  single  1.413  0.020  1.413
 FFK  C01  C02  single  1.525  0.020  1.525
 FFK  C01  C06  single  1.533  0.020  1.533
 FFK  C03  C02  single  1.521  0.020  1.521
 FFK  C03  N14  single  1.438  0.020  1.438
 FFK  C03  C04  single  1.536  0.020  1.536
 FFK  C06  O05  single  1.419  0.020  1.419
 FFK  O05  C04  single  1.395  0.020  1.395
 FFK  C04  O15  single  1.396  0.020  1.396
 FFK  O15  P16  single  1.648  0.020  1.648
 FFK  O21  P20  deloc   1.494  0.020  1.494
 FFK  O22  P20  deloc   1.498  0.020  1.498
 FFK  O19  P16  single  1.635  0.020  1.635
 FFK  O19  P20  single  1.636  0.020  1.636
 FFK  P16  O17  deloc   1.495  0.020  1.495
 FFK  P16  O18  deloc   1.496  0.020  1.496
 FFK  P20  O23  single  1.655  0.020  1.655
 FFK  O23  C24  single  1.421  0.020  1.421
 FFK  C24  C25  single  1.493  0.020  1.493
 FFK  C25  C26  double  1.334  0.020  1.334
 FFK  C33  C31  single  1.502  0.020  1.502
 FFK  C30  C31  double  1.336  0.020  1.336
 FFK  C30  C29  single  1.497  0.020  1.497
 FFK  C26  C27  single  1.506  0.020  1.506
 FFK  C26  C28  single  1.500  0.020  1.500
 FFK  C31  C32  single  1.507  0.020  1.507
 FFK  C29  C27  single  1.537  0.020  1.537
 FFK  C32  C34  single  1.540  0.020  1.540
 FFK  C34  C35  single  1.500  0.020  1.500
 FFK  C35  C36  double  1.334  0.020  1.334
 FFK  C36  C37  single  1.497  0.020  1.497
 FFK  C36  C38  single  1.506  0.020  1.506
 FFK  C43  C41  single  1.501  0.020  1.501
 FFK  C38  C39  single  1.536  0.020  1.536
 FFK  C40  C41  double  1.335  0.020  1.335
 FFK  C40  C39  single  1.496  0.020  1.496
 FFK  C41  C42  single  1.500  0.020  1.500
 FFK  C13  H1   single  0.970  0.020  1.090
 FFK  C13  H2   single  0.970  0.020  1.090
 FFK  C13  H3   single  0.970  0.020  1.090
 FFK  C24  H4   single  0.970  0.020  1.090
 FFK  C24  H5   single  0.970  0.020  1.090
 FFK  C28  H6   single  0.970  0.020  1.090
 FFK  C28  H7   single  0.970  0.020  1.090
 FFK  C28  H8   single  0.970  0.020  1.090
 FFK  C01  H9   single  0.970  0.020  1.090
 FFK  C02  H10  single  0.970  0.020  1.090
 FFK  C03  H11  single  0.970  0.020  1.090
 FFK  C04  H12  single  0.970  0.020  1.090
 FFK  C06  H13  single  0.970  0.020  1.090
 FFK  C07  H14  single  0.970  0.020  1.090
 FFK  C07  H15  single  0.970  0.020  1.090
 FFK  C25  H16  single  0.930  0.020  1.080
 FFK  C27  H17  single  0.970  0.020  1.090
 FFK  C29  H18  single  0.970  0.020  1.090
 FFK  C30  H19  single  0.930  0.020  1.080
 FFK  C32  H20  single  0.970  0.020  1.090
 FFK  C32  H21  single  0.970  0.020  1.090
 FFK  C33  H22  single  0.970  0.020  1.090
 FFK  C33  H23  single  0.970  0.020  1.090
 FFK  C33  H24  single  0.970  0.020  1.090
 FFK  C34  H25  single  0.970  0.020  1.090
 FFK  C34  H26  single  0.970  0.020  1.090
 FFK  C35  H27  single  0.930  0.020  1.080
 FFK  C37  H28  single  0.970  0.020  1.090
 FFK  C37  H29  single  0.970  0.020  1.090
 FFK  C37  H30  single  0.970  0.020  1.090
 FFK  C38  H31  single  0.970  0.020  1.090
 FFK  C38  H32  single  0.970  0.020  1.090
 FFK  C39  H33  single  0.970  0.020  1.090
 FFK  C39  H34  single  0.970  0.020  1.090
 FFK  C40  H35  single  0.930  0.020  1.080
 FFK  C42  H36  single  0.970  0.020  1.090
 FFK  C42  H37  single  0.970  0.020  1.090
 FFK  C42  H38  single  0.970  0.020  1.090
 FFK  C43  H39  single  0.970  0.020  1.090
 FFK  C43  H40  single  0.970  0.020  1.090
 FFK  C43  H41  single  0.970  0.020  1.090
 FFK  N14  H42  single  0.860  0.020  1.020
 FFK  O08  H43  single  0.850  0.020  0.980
 FFK  O09  H44  single  0.850  0.020  0.980
 FFK  O10  H45  single  0.850  0.020  0.980
 FFK  C27  H48  single  0.970  0.020  1.090
 FFK  C29  H49  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
 FFK  H3   C13  H2   109.11  3.000
 FFK  H3   C13  H1   107.01  3.000
 FFK  H2   C13  H1   108.10  3.000
 FFK  H3   C13  C12  113.93  3.000
 FFK  H2   C13  C12  110.49  3.000
 FFK  H1   C13  C12  107.98  3.000
 FFK  H5   C24  H4   107.17  3.000
 FFK  H5   C24  O23  109.83  3.000
 FFK  H4   C24  O23  110.58  3.000
 FFK  H5   C24  C25  109.78  3.000
 FFK  H4   C24  C25  111.38  3.000
 FFK  O23  C24  C25  108.10  3.000
 FFK  C27  C26  C25  123.93  3.000
 FFK  C27  C26  C28  115.24  3.000
 FFK  C25  C26  C28  120.80  3.000
 FFK  H8   C28  H7   108.29  3.000
 FFK  H8   C28  H6   106.39  3.000
 FFK  H7   C28  H6   107.65  3.000
 FFK  H8   C28  C26  111.03  3.000
 FFK  H7   C28  C26  112.10  3.000
 FFK  H6   C28  C26  111.13  3.000
 FFK  H9   C01  O09  110.83  3.000
 FFK  H9   C01  C06  108.77  3.000
 FFK  O09  C01  C06  111.03  3.000
 FFK  H9   C01  C02  108.12  3.000
 FFK  C06  C01  C02  110.66  3.000
 FFK  O09  C01  C02  107.38  3.000
 FFK  H10  C02  O10  110.80  3.000
 FFK  H10  C02  C03  108.85  3.000
 FFK  O10  C02  C03  108.46  3.000
 FFK  H10  C02  C01  108.27  3.000
 FFK  C03  C02  C01  109.02  3.000
 FFK  O10  C02  C01  111.39  3.000
 FFK  H11  C03  N14  108.80  3.000
 FFK  H11  C03  C04  107.30  3.000
 FFK  N14  C03  C04  111.25  3.000
 FFK  H11  C03  C02  108.99  3.000
 FFK  C04  C03  C02  109.53  3.000
 FFK  N14  C03  C02  110.87  3.000
 FFK  H12  C04  O15  111.14  3.000
 FFK  H12  C04  O05  106.10  3.000
 FFK  O15  C04  O05  108.89  3.000
 FFK  H12  C04  C03  109.60  3.000
 FFK  O15  C04  C03  110.85  3.000
 FFK  O05  C04  C03  110.15  3.000
 FFK  H13  C06  O05  110.55  3.000
 FFK  H13  C06  C07  108.77  3.000
 FFK  O05  C06  C07  107.16  3.000
 FFK  H13  C06  C01  108.39  3.000
 FFK  O05  C06  C01  110.51  3.000
 FFK  C07  C06  C01  111.46  3.000
 FFK  H15  C07  H14  107.01  3.000
 FFK  H15  C07  O08  111.90  3.000
 FFK  H14  C07  O08  111.32  3.000
 FFK  H15  C07  C06  109.01  3.000
 FFK  H14  C07  C06  108.37  3.000
 FFK  O08  C07  C06  109.13  3.000
 FFK  O11  C12  N14  123.02  3.000
 FFK  N14  C12  C13  114.94  3.000
 FFK  O11  C12  C13  122.04  3.000
 FFK  H16  C25  C26  118.57  3.000
 FFK  H16  C25  C24  114.69  3.000
 FFK  C26  C25  C24  126.73  3.000
 FFK  H48  C27  H17  106.06  3.000
 FFK  H48  C27  C29  108.51  3.000
 FFK  H17  C27  C29  109.11  3.000
 FFK  H48  C27  C26  111.58  3.000
 FFK  H17  C27  C26  109.31  3.000
 FFK  C29  C27  C26  112.07  3.000
 FFK  H49  C29  H18  106.13  3.000
 FFK  H49  C29  C30  109.07  3.000
 FFK  H18  C29  C30  111.57  3.000
 FFK  H49  C29  C27  109.18  3.000
 FFK  H18  C29  C27  108.57  3.000
 FFK  C30  C29  C27  112.13  3.000
 FFK  H19  C30  C31  117.96  3.000
 FFK  H19  C30  C29  115.17  3.000
 FFK  C31  C30  C29  126.87  3.000
 FFK  C33  C31  C32  115.43  3.000
 FFK  C32  C31  C30  123.47  3.000
 FFK  C33  C31  C30  121.05  3.000
 FFK  H21  C32  H20  106.09  3.000
 FFK  H21  C32  C34  108.41  3.000
 FFK  H20  C32  C34  108.83  3.000
 FFK  H21  C32  C31  112.29  3.000
 FFK  H20  C32  C31  109.15  3.000
 FFK  C34  C32  C31  111.86  3.000
 FFK  H24  C33  H23  107.78  3.000
 FFK  H24  C33  H22  108.05  3.000
 FFK  H23  C33  H22  106.31  3.000
 FFK  H24  C33  C31  112.26  3.000
 FFK  H23  C33  C31  111.16  3.000
 FFK  H22  C33  C31  111.02  3.000
 FFK  H26  C34  H25  105.96  3.000
 FFK  H26  C34  C35  109.92  3.000
 FFK  H25  C34  C35  110.78  3.000
 FFK  H26  C34  C32  109.41  3.000
 FFK  H25  C34  C32  108.39  3.000
 FFK  C35  C34  C32  112.17  3.000
 FFK  H27  C35  C36  118.69  3.000
 FFK  H27  C35  C34  116.44  3.000
 FFK  C36  C35  C34  124.75  3.000
 FFK  C38  C36  C37  115.60  3.000
 FFK  C38  C36  C35  122.16  3.000
 FFK  C37  C36  C35  122.25  3.000
 FFK  H30  C37  H29  108.05  3.000
 FFK  H30  C37  H28  108.59  3.000
 FFK  H29  C37  H28  106.63  3.000
 FFK  H30  C37  C36  112.47  3.000
 FFK  H29  C37  C36  111.37  3.000
 FFK  H28  C37  C36  109.52  3.000
 FFK  H32  C38  H31  104.92  3.000
 FFK  H32  C38  C39  109.62  3.000
 FFK  H31  C38  C39  109.58  3.000
 FFK  H32  C38  C36  110.16  3.000
 FFK  H31  C38  C36  109.85  3.000
 FFK  C39  C38  C36  112.44  3.000
 FFK  H34  C39  H33  106.05  3.000
 FFK  H34  C39  C40  111.86  3.000
 FFK  H33  C39  C40  108.66  3.000
 FFK  H34  C39  C38  109.86  3.000
 FFK  H33  C39  C38  108.35  3.000
 FFK  C40  C39  C38  111.83  3.000
 FFK  H35  C40  C41  117.07  3.000
 FFK  H35  C40  C39  113.99  3.000
 FFK  C41  C40  C39  128.94  3.000
 FFK  C43  C41  C42  114.34  3.000
 FFK  C42  C41  C40  124.88  3.000
 FFK  C43  C41  C40  120.78  3.000
 FFK  H38  C42  H37  107.82  3.000
 FFK  H38  C42  H36  107.77  3.000
 FFK  H37  C42  H36  106.39  3.000
 FFK  H38  C42  C41  113.50  3.000
 FFK  H37  C42  C41  110.66  3.000
 FFK  H36  C42  C41  110.40  3.000
 FFK  H41  C43  H40  106.35  3.000
 FFK  H41  C43  H39  107.82  3.000
 FFK  H40  C43  H39  108.11  3.000
 FFK  H41  C43  C41  111.03  3.000
 FFK  H40  C43  C41  111.20  3.000
 FFK  H39  C43  C41  112.09  3.000
 FFK  H42  N14  C12  118.29  3.000
 FFK  H42  N14  C03  117.70  3.000
 FFK  C12  N14  C03  122.67  3.000
 FFK  C06  O05  C04  115.36  3.000
 FFK  H44  O09  C01  109.21  3.000
 FFK  H45  O10  C02  107.82  3.000
 FFK  P20  O19  P16  130.41  3.000
 FFK  P20  O23  C24  117.83  3.000
 FFK  O23  P20  O22  109.06  3.000
 FFK  O23  P20  O21  109.46  3.000
 FFK  O22  P20  O21  119.87  3.000
 FFK  O23  P20  O19   94.47  3.000
 FFK  O22  P20  O19  111.99  3.000
 FFK  O21  P20  O19  109.01  3.000
 FFK  H43  O08  C07  108.01  3.000
 FFK  P16  O15  C04  125.76  3.000
 FFK  O19  P16  O18  106.53  3.000
 FFK  O18  P16  O17  121.65  3.000
 FFK  O19  P16  O17  109.19  3.000
 FFK  O18  P16  O15  109.43  3.000
 FFK  O17  P16  O15  105.95  3.000
 FFK  O19  P16  O15  102.48  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
 FFK  CONST_01  C03  N14  C12  C13   180.00   0.0  0
 FFK  CONST_02  O11  C12  N14  C03     0.00   0.0  0
 FFK  CONST_03  H42  N14  C12  C13     0.00   0.0  0
 FFK  Var_01    O19  P16  O15  C04   103.61  30.0  3
 FFK  Var_02    C27  C26  C25  C24     0.20   0.0  2
 FFK  Var_03    C33  C31  C30  C29   179.02   0.0  2
 FFK  Var_04    C37  C36  C35  C34  -176.48   0.0  2
 FFK  Var_05    C43  C41  C40  C39   179.39   0.0  2
 FFK  Var_06    O21  P20  O23  C24   -78.95  30.0  1
 FFK  Var_07    O23  C24  C25  C26  -116.15  30.0  1
 FFK  Var_08    C30  C29  C27  C26   179.72  30.0  1
 FFK  Var_09    C29  C27  C26  C28   -82.88  30.0  3
 FFK  Var_10    C31  C30  C29  C27   114.20  30.0  1
 FFK  Var_11    C34  C32  C31  C30    89.15  30.0  3
 FFK  Var_12    C35  C34  C32  C31  -178.59  30.0  3
 FFK  Var_13    C36  C35  C34  C32    90.46  30.0  3
 FFK  Var_14    C39  C38  C36  C35    82.28  30.0  3
 FFK  Var_15    C40  C39  C38  C36  -171.55  30.0  3
 FFK  Var_16    C41  C40  C39  C38  -124.34  30.0  2
 FFK  Var_17    H6   C28  C26  C25  -119.92  30.0  3
 FFK  Var_18    H22  C33  C31  C30   120.82  30.0  3
 FFK  Var_19    H28  C37  C36  C35   118.84  30.0  3
 FFK  Var_20    H39  C43  C41  C40    -0.36  30.0  3
 FFK  Var_21    H36  C42  C41  C40   118.70  30.0  3
 FFK  Var_22    H1   C13  C12  N14    95.97  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
 FFK  chir_01  C01  O09  C02  C06  negativ
 FFK  chir_02  C02  O10  C03  C01  positiv
 FFK  chir_03  C03  N14  C04  C02  negativ
 FFK  chir_04  C04  O05  O15  C03  positiv
 FFK  chir_05  C06  O05  C01  C07  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
 FFK  plan-1  C13  0.020
 FFK  plan-1  C03  0.020
 FFK  plan-1  C12  0.020
 FFK  plan-1  N14  0.020
 FFK  plan-1  O11  0.020
 FFK  plan-1  H42  0.020
 FFK  plan-2  C24  0.020
 FFK  plan-2  C26  0.020
 FFK  plan-2  C28  0.020
 FFK  plan-2  C25  0.020
 FFK  plan-2  C27  0.020
 FFK  plan-2  H16  0.020
 FFK  plan-3  C29  0.020
 FFK  plan-3  C30  0.020
 FFK  plan-3  C31  0.020
 FFK  plan-3  C32  0.020
 FFK  plan-3  C33  0.020
 FFK  plan-3  H19  0.020
 FFK  plan-4  C34  0.020
 FFK  plan-4  C35  0.020
 FFK  plan-4  C36  0.020
 FFK  plan-4  C37  0.020
 FFK  plan-4  C38  0.020
 FFK  plan-4  H27  0.020
 FFK  plan-5  C39  0.020
 FFK  plan-5  C40  0.020
 FFK  plan-5  C41  0.020
 FFK  plan-5  C42  0.020
 FFK  plan-5  C43  0.020
 FFK  plan-5  H35  0.020

