# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:31:22 2022
#   Inital geometry file: a 321 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
#
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
 FO4  FO4  'None                     '  ligand  149  56  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FO4
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
 FO4  O1   O  O      0  -0.495  -2.7740   -9.1434  -34.3611
 FO4  N    N  NH1    0  -0.644  -1.0504  -10.3371  -33.5283
 FO4  C1   C  C1     0  -0.258  -0.9805  -11.0237  -30.6606
 FO4  O5   O  O      0  -0.777  -0.6000  -14.9718  -33.0611
 FO4  P    P  P      0   1.396  -0.6840  -14.5863  -34.5154
 FO4  O3   O  OP    -1  -0.768  -1.5539  -15.3514  -35.4552
 FO4  O4   O  O2     0  -0.602   0.8572  -14.5278  -35.0536
 FO4  C42  C  CH2    0  -0.187   1.1112  -14.3359  -36.4300
 FO4  C43  C  CH2    0  -0.348   2.4013  -13.5819  -36.6495
 FO4  N1   N  NT     1  -0.379   2.4275  -12.1184  -36.2813
 FO4  C46  C  CH3    0  -0.549   3.7234  -11.5702  -36.7762
 FO4  C45  C  CH3    0  -0.557   2.3690  -11.9134  -34.8051
 FO4  C44  C  CH3    0  -0.567   1.3144  -11.3715  -36.9280
 FO4  C41  C  CH2    0  -0.196  -2.1773  -12.4475  -34.0469
 FO4  C16  C  CH1    0  -0.120  -1.8254  -11.4261  -32.9734
 FO4  C    C  CH1    0   0.002  -1.0362  -12.0244  -31.7791
 FO4  O    O  OH1    0  -0.705  -1.5963  -13.2204  -31.3399
 FO4  C3   C  CH2    0  -0.493  -1.3034  -10.2347  -28.3089
 FO4  C4   C  CH2    0  -0.422  -2.7085   -9.9007  -27.7993
 FO4  C5   C  CH2    0  -0.439  -2.7234   -9.1049  -26.4986
 FO4  C6   C  CH2    0  -0.433  -2.0192   -7.7582  -26.5836
 FO4  C7   C  CH2    0  -0.436  -2.0761   -6.9550  -25.2883
 FO4  C8   C  CH2    0  -0.440  -1.1006   -5.7824  -25.2999
 FO4  C9   C  CH2    0  -0.423   0.3475   -6.2010  -25.0562
 FO4  C10  C  CH2    0  -0.443   1.3594   -5.1813  -25.5606
 FO4  C11  C  CH2    0  -0.425   2.8128   -5.5708  -25.3089
 FO4  C12  C  CH2    0  -0.438   3.2768   -6.8955  -25.9194
 FO4  C13  C  CH2    0  -0.416   3.2327   -6.9842  -27.4503
 FO4  C14  C  CH2    0  -0.431   1.9194   -7.4814  -28.0527
 FO4  C15  C  CH3    0  -0.667   2.0111   -7.6819  -29.5587
 FO4  C17  C  C      0   0.555  -1.5716   -9.2929  -34.1987
 FO4  C18  C  CH2    0  -0.581  -0.5611   -8.3039  -34.7383
 FO4  C19  C  CH2    0  -0.420  -0.8320   -6.8866  -34.2426
 FO4  C20  C  CH2    0  -0.422  -0.7157   -6.7465  -32.7289
 FO4  C21  C  CH2    0  -0.410  -0.8521   -5.3037  -32.2638
 FO4  C22  C  CH2    0  -0.435  -0.8233   -5.1454  -30.7485
 FO4  C23  C  CH2    0  -0.410  -0.8967   -3.6902  -30.3078
 FO4  C24  C  CH2    0  -0.425  -0.9406   -3.5054  -28.7956
 FO4  C25  C  CH2    0  -0.417  -0.9396   -2.0374  -28.3851
 FO4  C26  C  CH2    0  -0.425  -0.9042   -1.7965  -26.8778
 FO4  C27  C  CH2    0  -0.427  -2.1664   -2.2294  -26.1418
 FO4  C28  C  CH2    0  -0.423  -2.1061   -1.9216  -24.6488
 FO4  C29  C  CH2    0  -0.428  -3.2865   -2.4613  -23.8479
 FO4  C30  C  CH2    0  -0.495  -4.6456   -1.9075  -24.2869
 FO4  C31  C  C1     0  -0.209  -5.7503   -2.3922  -23.4001
 FO4  C32  C  C1     0  -0.215  -6.6343   -3.3507  -23.6771
 FO4  C33  C  CH2    0  -0.498  -6.7130   -4.1525  -24.9408
 FO4  C34  C  CH2    0  -0.428  -6.0116   -5.5065  -24.7934
 FO4  C35  C  CH2    0  -0.431  -6.0916   -6.3955  -26.0303
 FO4  C36  C  CH2    0  -0.426  -5.4304   -5.8045  -27.2710
 FO4  C37  C  CH2    0  -0.433  -5.3930   -6.7849  -28.4383
 FO4  C38  C  CH2    0  -0.425  -4.7058   -6.2405  -29.6868
 FO4  C39  C  CH2    0  -0.420  -5.4515   -5.0931  -30.3587
 FO4  C40  C  CH3    0  -0.668  -4.7816   -4.6189  -31.6406
 FO4  H1   H  HNH1   0   0.385  -0.0477  -10.3994  -33.4659
 FO4  H2   H  H      0   0.234  -0.6171  -10.0357  -30.9331
 FO4  H5   H  HCH2   0   0.243   0.2825  -13.8497  -36.9504
 FO4  H6   H  HCH2   0   0.268   1.2558  -15.3010  -36.9240
 FO4  H7   H  HCH2   0   0.309   2.6330  -13.6305  -37.7136
 FO4  H8   H  HCH2   0   0.309   3.2227  -14.0513  -36.1084
 FO4  H9   H  HCH3   0   0.297   3.7792  -11.6976  -37.8537
 FO4  H10  H  HCH3   0   0.297   3.7803  -10.5139  -36.5286
 FO4  H11  H  HCH3   0   0.298   4.5403  -12.1038  -36.2983
 FO4  H12  H  HCH3   0   0.286   1.3912  -12.1941  -34.4328
 FO4  H13  H  HCH3   0   0.301   3.1346  -12.5194  -34.3291
 FO4  H14  H  HCH3   0   0.287   2.5595  -10.8634  -34.5966
 FO4  H15  H  HCH3   0   0.294   0.3627  -11.6847  -36.5109
 FO4  H16  H  HCH3   0   0.295   1.4562  -10.3099  -36.7422
 FO4  H17  H  HCH3   0   0.303   1.3314  -11.5532  -37.9994
 FO4  H18  H  HCH2   0   0.247  -2.7604  -11.9570  -34.8289
 FO4  H19  H  HCH2   0   0.232  -2.8183  -13.2227  -33.6175
 FO4  H20  H  HCH1   0   0.261  -2.7705  -11.0236  -32.5972
 FO4  H21  H  HCH1   0   0.203   0.0013  -12.1862  -32.1251
 FO4  H22  H  HOH1   0   0.462  -1.2689  -13.9380  -31.9328
 FO4  H23  H  H      0   0.237  -1.7046  -12.2374  -29.1223
 FO4  H25  H  HCH2   0   0.225  -0.7077  -10.6181  -27.4723
 FO4  H26  H  HCH2   0   0.230  -0.7995   -9.3297  -28.6592
 FO4  H27  H  HCH2   0   0.217  -3.2439   -9.3516  -28.5806
 FO4  H28  H  HCH2   0   0.224  -3.2623  -10.8324  -27.6481
 FO4  H29  H  HCH2   0   0.224  -3.7621   -8.9528  -26.1857
 FO4  H30  H  HCH2   0   0.215  -2.2553   -9.7028  -25.7087
 FO4  H31  H  HCH2   0   0.224  -0.9736   -7.9118  -26.8667
 FO4  H32  H  HCH2   0   0.211  -2.4602   -7.1618  -27.3914
 FO4  H33  H  HCH2   0   0.228  -3.0979   -6.5959  -25.1323
 FO4  H34  H  HCH2   0   0.210  -1.8570   -7.6088  -24.4363
 FO4  H35  H  HCH2   0   0.213  -1.1779   -5.2730  -26.2671
 FO4  H36  H  HCH2   0   0.225  -1.3868   -5.0355  -24.5538
 FO4  H37  H  HCH2   0   0.216   0.5007   -6.3696  -23.9845
 FO4  H38  H  HCH2   0   0.218   0.5414   -7.1666  -25.5313
 FO4  H39  H  HCH2   0   0.216   1.1994   -5.0140  -26.6311
 FO4  H40  H  HCH2   0   0.219   1.1630   -4.2144  -25.0840
 FO4  H41  H  HCH2   0   0.215   3.4619   -4.7713  -25.6806
 FO4  H42  H  HCH2   0   0.213   2.9798   -5.6159  -24.2275
 FO4  H43  H  HCH2   0   0.226   4.3095   -7.0514  -25.5956
 FO4  H44  H  HCH2   0   0.213   2.7111   -7.7287  -25.4901
 FO4  H45  H  HCH2   0   0.209   3.4833   -6.0081  -27.8818
 FO4  H46  H  HCH2   0   0.215   4.0246   -7.6636  -27.7818
 FO4  H47  H  HCH2   0   0.210   1.6397   -8.4269  -27.5764
 FO4  H48  H  HCH2   0   0.217   1.1073   -6.7846  -27.8326
 FO4  H49  H  HCH3   0   0.220   1.0592   -8.0140  -29.9766
 FO4  H50  H  HCH3   0   0.217   2.2819   -6.7534  -30.0658
 FO4  H51  H  HCH3   0   0.223   2.7645   -8.4293  -29.8143
 FO4  H52  H  HCH2   0   0.274  -0.6237   -8.3322  -35.8297
 FO4  H53  H  HCH2   0   0.237   0.4599   -8.5936  -34.4746
 FO4  H54  H  HCH2   0   0.232  -0.1197   -6.2133  -34.7266
 FO4  H55  H  HCH2   0   0.225  -1.8255   -6.5684  -34.5686
 FO4  H56  H  HCH2   0   0.213  -1.4825   -7.3582  -32.2408
 FO4  H57  H  HCH2   0   0.212   0.2500   -7.1472  -32.4003
 FO4  H58  H  HCH2   0   0.209  -0.0487   -4.7051  -32.7071
 FO4  H59  H  HCH2   0   0.210  -1.7895   -4.8870  -32.6493
 FO4  H60  H  HCH2   0   0.211  -1.6582   -5.7061  -30.3132
 FO4  H61  H  HCH2   0   0.224   0.0879   -5.6033  -30.3483
 FO4  H62  H  HCH2   0   0.209  -0.0342   -3.1489  -30.7123
 FO4  H63  H  HCH2   0   0.208  -1.7818   -3.2201  -30.7522
 FO4  H64  H  HCH2   0   0.205  -1.8272   -4.0124  -28.4000
 FO4  H65  H  HCH2   0   0.210  -0.0772   -4.0069  -28.3423
 FO4  H66  H  HCH2   0   0.215  -0.0702   -1.5509  -28.8394
 FO4  H67  H  HCH2   0   0.206  -1.8199   -1.5405  -28.8091
 FO4  H68  H  HCH2   0   0.209  -0.0385   -2.3121  -26.4469
 FO4  H69  H  HCH2   0   0.216  -0.7390   -0.7296  -26.6946
 FO4  H70  H  HCH2   0   0.214  -3.0282   -1.7328  -26.5988
 FO4  H71  H  HCH2   0   0.215  -2.3323   -3.3031  -26.2753
 FO4  H72  H  HCH2   0   0.216  -1.1848   -2.3494  -24.2384
 FO4  H73  H  HCH2   0   0.212  -2.0277   -0.8385  -24.5033
 FO4  H74  H  HCH2   0   0.223  -3.1343   -2.2381  -22.7876
 FO4  H75  H  HCH2   0   0.217  -3.3093   -3.5534  -23.9267
 FO4  H76  H  HCH2   0   0.232  -4.8329   -2.1801  -25.3266
 FO4  H77  H  HCH2   0   0.226  -4.6071   -0.8134  -24.2544
 FO4  H78  H  H      0   0.228  -5.7932   -1.9337  -22.4157
 FO4  H79  H  H      0   0.228  -7.3470   -3.6192  -22.9019
 FO4  H80  H  HCH2   0   0.233  -6.2752   -3.5998  -25.7741
 FO4  H81  H  HCH2   0   0.227  -7.7620   -4.3222  -25.2034
 FO4  H82  H  HCH2   0   0.224  -6.4405   -6.0388  -23.9391
 FO4  H83  H  HCH2   0   0.218  -4.9602   -5.3328  -24.5418
 FO4  H84  H  HCH2   0   0.215  -7.1396   -6.6256  -26.2504
 FO4  H85  H  HCH2   0   0.223  -5.6142   -7.3542  -25.7996
 FO4  H86  H  HCH2   0   0.202  -4.4043   -5.5023  -27.0256
 FO4  H87  H  HCH2   0   0.223  -5.9499   -4.8903  -27.5701
 FO4  H88  H  HCH2   0   0.212  -6.4137   -7.0923  -28.6917
 FO4  H89  H  HCH2   0   0.226  -4.8770   -7.6955  -28.1163
 FO4  H90  H  HCH2   0   0.211  -3.6910   -5.9150  -29.4272
 FO4  H91  H  HCH2   0   0.214  -4.5825   -7.0520  -30.4117
 FO4  H92  H  HCH2   0   0.210  -6.4742   -5.4149  -30.5801
 FO4  H93  H  HCH2   0   0.215  -5.5421   -4.2509  -29.6679
 FO4  H94  H  HCH3   0   0.227  -5.3398   -3.8059  -32.1063
 FO4  H95  H  HCH3   0   0.222  -3.7706   -4.2551  -31.4477
 FO4  H96  H  HCH3   0   0.215  -4.7014   -5.4268  -32.3705
 FO4  O2   O  O2     0  -0.624  -0.9963  -12.9793  -34.6284
 FO4  C2   C  C1     0  -0.193  -1.3383  -11.2543  -29.4026

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
 FO4  C46  N1   single  1.492  0.020  1.492
 FO4  C45  N1   single  1.491  0.020  1.491
 FO4  N1   C43  single  1.509  0.020  1.509
 FO4  N1   C44  single  1.488  0.020  1.488
 FO4  C43  C42  single  1.510  0.020  1.510
 FO4  O4   C42  single  1.413  0.020  1.413
 FO4  O4   P    single  1.633  0.020  1.633
 FO4  O5   P    deloc   1.507  0.020  1.507
 FO4  P    O3   deloc   1.492  0.020  1.492
 FO4  P    O2   single  1.641  0.020  1.641
 FO4  O2   C41  single  1.420  0.020  1.420
 FO4  C18  C19  single  1.526  0.020  1.526
 FO4  C18  C17  single  1.513  0.020  1.513
 FO4  C19  C20  single  1.525  0.020  1.525
 FO4  C17  O1   double  1.223  0.020  1.223
 FO4  C17  N    single  1.346  0.020  1.346
 FO4  C37  C38  single  1.526  0.020  1.526
 FO4  C37  C36  single  1.525  0.020  1.525
 FO4  C38  C39  single  1.525  0.020  1.525
 FO4  C41  C16  single  1.523  0.020  1.523
 FO4  N    C16  single  1.447  0.020  1.447
 FO4  C36  C35  single  1.525  0.020  1.525
 FO4  C20  C21  single  1.522  0.020  1.522
 FO4  C16  C    single  1.552  0.020  1.552
 FO4  C39  C40  single  1.522  0.020  1.522
 FO4  C35  C34  single  1.525  0.020  1.525
 FO4  C21  C22  single  1.524  0.020  1.524
 FO4  C    O    single  1.392  0.020  1.392
 FO4  C    C1   single  1.502  0.020  1.502
 FO4  C34  C33  single  1.532  0.020  1.532
 FO4  C1   C2   double  1.328  0.020  1.328
 FO4  C22  C23  single  1.522  0.020  1.522
 FO4  C23  C24  single  1.524  0.020  1.524
 FO4  C33  C32  single  1.499  0.020  1.499
 FO4  C2   C3   single  1.496  0.020  1.496
 FO4  C32  C31  double  1.333  0.020  1.333
 FO4  C24  C25  single  1.524  0.020  1.524
 FO4  C31  C30  single  1.497  0.020  1.497
 FO4  C25  C26  single  1.527  0.020  1.527
 FO4  C4   C3   single  1.532  0.020  1.532
 FO4  C4   C5   single  1.525  0.020  1.525
 FO4  C30  C29  single  1.532  0.020  1.532
 FO4  C27  C26  single  1.524  0.020  1.524
 FO4  C27  C28  single  1.526  0.020  1.526
 FO4  C29  C28  single  1.525  0.020  1.525
 FO4  C5   C6   single  1.522  0.020  1.522
 FO4  C6   C7   single  1.525  0.020  1.525
 FO4  C7   C8   single  1.525  0.020  1.525
 FO4  C8   C9   single  1.527  0.020  1.527
 FO4  C9   C10  single  1.523  0.020  1.523
 FO4  C10  C11  single  1.526  0.020  1.526
 FO4  C11  C12  single  1.531  0.020  1.531
 FO4  C12  C13  single  1.534  0.020  1.534
 FO4  C14  C13  single  1.528  0.020  1.528
 FO4  C14  C15  single  1.522  0.020  1.522
 FO4  N    H1   single  0.860  0.020  1.020
 FO4  C1   H2   single  0.930  0.020  1.080
 FO4  C42  H5   single  0.970  0.020  1.090
 FO4  C42  H6   single  0.970  0.020  1.090
 FO4  C43  H7   single  0.970  0.020  1.090
 FO4  C43  H8   single  0.970  0.020  1.090
 FO4  C46  H9   single  0.970  0.020  1.090
 FO4  C46  H10  single  0.970  0.020  1.090
 FO4  C46  H11  single  0.970  0.020  1.090
 FO4  C45  H12  single  0.970  0.020  1.090
 FO4  C45  H13  single  0.970  0.020  1.090
 FO4  C45  H14  single  0.970  0.020  1.090
 FO4  C44  H15  single  0.970  0.020  1.090
 FO4  C44  H16  single  0.970  0.020  1.090
 FO4  C44  H17  single  0.970  0.020  1.090
 FO4  C41  H18  single  0.970  0.020  1.090
 FO4  C41  H19  single  0.970  0.020  1.090
 FO4  C16  H20  single  0.970  0.020  1.090
 FO4  C    H21  single  0.970  0.020  1.090
 FO4  O    H22  single  0.850  0.020  0.980
 FO4  C2   H23  single  0.930  0.020  1.080
 FO4  C3   H25  single  0.970  0.020  1.090
 FO4  C3   H26  single  0.970  0.020  1.090
 FO4  C4   H27  single  0.970  0.020  1.090
 FO4  C4   H28  single  0.970  0.020  1.090
 FO4  C5   H29  single  0.970  0.020  1.090
 FO4  C5   H30  single  0.970  0.020  1.090
 FO4  C6   H31  single  0.970  0.020  1.090
 FO4  C6   H32  single  0.970  0.020  1.090
 FO4  C7   H33  single  0.970  0.020  1.090
 FO4  C7   H34  single  0.970  0.020  1.090
 FO4  C8   H35  single  0.970  0.020  1.090
 FO4  C8   H36  single  0.970  0.020  1.090
 FO4  C9   H37  single  0.970  0.020  1.090
 FO4  C9   H38  single  0.970  0.020  1.090
 FO4  C10  H39  single  0.970  0.020  1.090
 FO4  C10  H40  single  0.970  0.020  1.090
 FO4  C11  H41  single  0.970  0.020  1.090
 FO4  C11  H42  single  0.970  0.020  1.090
 FO4  C12  H43  single  0.970  0.020  1.090
 FO4  C12  H44  single  0.970  0.020  1.090
 FO4  C13  H45  single  0.970  0.020  1.090
 FO4  C13  H46  single  0.970  0.020  1.090
 FO4  C14  H47  single  0.970  0.020  1.090
 FO4  C14  H48  single  0.970  0.020  1.090
 FO4  C15  H49  single  0.970  0.020  1.090
 FO4  C15  H50  single  0.970  0.020  1.090
 FO4  C15  H51  single  0.970  0.020  1.090
 FO4  C18  H52  single  0.970  0.020  1.090
 FO4  C18  H53  single  0.970  0.020  1.090
 FO4  C19  H54  single  0.970  0.020  1.090
 FO4  C19  H55  single  0.970  0.020  1.090
 FO4  C20  H56  single  0.970  0.020  1.090
 FO4  C20  H57  single  0.970  0.020  1.090
 FO4  C21  H58  single  0.970  0.020  1.090
 FO4  C21  H59  single  0.970  0.020  1.090
 FO4  C22  H60  single  0.970  0.020  1.090
 FO4  C22  H61  single  0.970  0.020  1.090
 FO4  C23  H62  single  0.970  0.020  1.090
 FO4  C23  H63  single  0.970  0.020  1.090
 FO4  C24  H64  single  0.970  0.020  1.090
 FO4  C24  H65  single  0.970  0.020  1.090
 FO4  C25  H66  single  0.970  0.020  1.090
 FO4  C25  H67  single  0.970  0.020  1.090
 FO4  C26  H68  single  0.970  0.020  1.090
 FO4  C26  H69  single  0.970  0.020  1.090
 FO4  C27  H70  single  0.970  0.020  1.090
 FO4  C27  H71  single  0.970  0.020  1.090
 FO4  C28  H72  single  0.970  0.020  1.090
 FO4  C28  H73  single  0.970  0.020  1.090
 FO4  C29  H74  single  0.970  0.020  1.090
 FO4  C29  H75  single  0.970  0.020  1.090
 FO4  C30  H76  single  0.970  0.020  1.090
 FO4  C30  H77  single  0.970  0.020  1.090
 FO4  C31  H78  single  0.930  0.020  1.080
 FO4  C32  H79  single  0.930  0.020  1.080
 FO4  C33  H80  single  0.970  0.020  1.090
 FO4  C33  H81  single  0.970  0.020  1.090
 FO4  C34  H82  single  0.970  0.020  1.090
 FO4  C34  H83  single  0.970  0.020  1.090
 FO4  C35  H84  single  0.970  0.020  1.090
 FO4  C35  H85  single  0.970  0.020  1.090
 FO4  C36  H86  single  0.970  0.020  1.090
 FO4  C36  H87  single  0.970  0.020  1.090
 FO4  C37  H88  single  0.970  0.020  1.090
 FO4  C37  H89  single  0.970  0.020  1.090
 FO4  C38  H90  single  0.970  0.020  1.090
 FO4  C38  H91  single  0.970  0.020  1.090
 FO4  C39  H92  single  0.970  0.020  1.090
 FO4  C39  H93  single  0.970  0.020  1.090
 FO4  C40  H94  single  0.970  0.020  1.090
 FO4  C40  H95  single  0.970  0.020  1.090
 FO4  C40  H96  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
 FO4  H1   N    C17  117.69  3.000
 FO4  H1   N    C16  117.59  3.000
 FO4  C17  N    C16  124.57  3.000
 FO4  H2   C1   C2   119.03  3.000
 FO4  H2   C1   C    115.55  3.000
 FO4  C2   C1   C    125.43  3.000
 FO4  O2   P    O4    97.00  3.000
 FO4  O2   P    O3   110.36  3.000
 FO4  O4   P    O3   111.16  3.000
 FO4  O2   P    O5   109.12  3.000
 FO4  O3   P    O5   120.62  3.000
 FO4  O4   P    O5   105.94  3.000
 FO4  C42  O4   P    119.70  3.000
 FO4  H6   C42  H5   106.13  3.000
 FO4  H6   C42  C43  105.18  3.000
 FO4  H5   C42  C43  110.89  3.000
 FO4  H6   C42  O4   110.11  3.000
 FO4  H5   C42  O4   112.84  3.000
 FO4  C43  C42  O4   111.28  3.000
 FO4  H8   C43  H7   107.77  3.000
 FO4  H8   C43  N1   106.47  3.000
 FO4  H7   C43  N1   106.12  3.000
 FO4  H8   C43  C42  110.89  3.000
 FO4  H7   C43  C42  107.53  3.000
 FO4  N1   C43  C42  117.61  3.000
 FO4  C44  N1   C45  109.37  3.000
 FO4  C44  N1   C46  108.73  3.000
 FO4  C45  N1   C46  108.18  3.000
 FO4  C44  N1   C43  111.57  3.000
 FO4  C45  N1   C43  111.97  3.000
 FO4  C46  N1   C43  106.89  3.000
 FO4  H11  C46  H10  109.75  3.000
 FO4  H11  C46  H9   109.88  3.000
 FO4  H10  C46  H9   109.72  3.000
 FO4  H11  C46  N1   109.07  3.000
 FO4  H10  C46  N1   109.10  3.000
 FO4  H9   C46  N1   109.30  3.000
 FO4  H14  C45  H13  109.34  3.000
 FO4  H14  C45  H12  110.03  3.000
 FO4  H13  C45  H12  109.93  3.000
 FO4  H14  C45  N1   108.40  3.000
 FO4  H13  C45  N1   109.23  3.000
 FO4  H12  C45  N1   109.87  3.000
 FO4  H17  C44  H16  109.25  3.000
 FO4  H17  C44  H15  110.15  3.000
 FO4  H16  C44  H15  109.30  3.000
 FO4  H17  C44  N1   109.44  3.000
 FO4  H16  C44  N1   108.56  3.000
 FO4  H15  C44  N1   110.12  3.000
 FO4  H19  C41  H18  106.66  3.000
 FO4  H19  C41  C16  109.52  3.000
 FO4  H18  C41  C16  109.08  3.000
 FO4  H19  C41  O2   112.51  3.000
 FO4  H18  C41  O2   108.61  3.000
 FO4  C16  C41  O2   110.34  3.000
 FO4  H20  C16  C    108.46  3.000
 FO4  H20  C16  C41  106.83  3.000
 FO4  C    C16  C41  113.67  3.000
 FO4  H20  C16  N    108.52  3.000
 FO4  C    C16  N    108.23  3.000
 FO4  C41  C16  N    110.99  3.000
 FO4  H21  C    O    110.53  3.000
 FO4  H21  C    C16  107.03  3.000
 FO4  O    C    C16  111.69  3.000
 FO4  H21  C    C1   107.21  3.000
 FO4  O    C    C1   110.64  3.000
 FO4  C16  C    C1   109.58  3.000
 FO4  H22  O    C    107.57  3.000
 FO4  H26  C3   H25  106.47  3.000
 FO4  H26  C3   C4   110.42  3.000
 FO4  H25  C3   C4   108.72  3.000
 FO4  H26  C3   C2   109.92  3.000
 FO4  H25  C3   C2   109.41  3.000
 FO4  C4   C3   C2   111.74  3.000
 FO4  H28  C4   H27  106.15  3.000
 FO4  H28  C4   C5   108.75  3.000
 FO4  H27  C4   C5   110.01  3.000
 FO4  H28  C4   C3   108.95  3.000
 FO4  H27  C4   C3   108.71  3.000
 FO4  C5   C4   C3   113.99  3.000
 FO4  H30  C5   H29  105.95  3.000
 FO4  H30  C5   C6   108.99  3.000
 FO4  H29  C5   C6   109.38  3.000
 FO4  H30  C5   C4   109.03  3.000
 FO4  H29  C5   C4   108.98  3.000
 FO4  C6   C5   C4   114.18  3.000
 FO4  H32  C6   H31  105.67  3.000
 FO4  H32  C6   C7   108.92  3.000
 FO4  H31  C6   C7   109.23  3.000
 FO4  H32  C6   C5   109.65  3.000
 FO4  H31  C6   C5   109.42  3.000
 FO4  C7   C6   C5   113.66  3.000
 FO4  H34  C7   H33  105.77  3.000
 FO4  H34  C7   C8   109.67  3.000
 FO4  H33  C7   C8   110.24  3.000
 FO4  H34  C7   C6   109.79  3.000
 FO4  H33  C7   C6   109.19  3.000
 FO4  C8   C7   C6   111.99  3.000
 FO4  H36  C8   H35  105.44  3.000
 FO4  H36  C8   C9   109.05  3.000
 FO4  H35  C8   C9   109.58  3.000
 FO4  H36  C8   C7   110.64  3.000
 FO4  H35  C8   C7   108.60  3.000
 FO4  C9   C8   C7   113.24  3.000
 FO4  H38  C9   H37  105.32  3.000
 FO4  H38  C9   C10  109.24  3.000
 FO4  H37  C9   C10  109.52  3.000
 FO4  H38  C9   C8   109.93  3.000
 FO4  H37  C9   C8   109.32  3.000
 FO4  C10  C9   C8   113.20  3.000
 FO4  H40  C10  H39  105.31  3.000
 FO4  H40  C10  C11  108.92  3.000
 FO4  H39  C10  C11  109.85  3.000
 FO4  H40  C10  C9   109.13  3.000
 FO4  H39  C10  C9   109.21  3.000
 FO4  C11  C10  C9   114.05  3.000
 FO4  H42  C11  H41  105.96  3.000
 FO4  H42  C11  C12  108.19  3.000
 FO4  H41  C11  C12  108.47  3.000
 FO4  H42  C11  C10  108.58  3.000
 FO4  H41  C11  C10  108.80  3.000
 FO4  C12  C11  C10  116.35  3.000
 FO4  H44  C12  H43  105.27  3.000
 FO4  H44  C12  C13  109.42  3.000
 FO4  H43  C12  C13  108.32  3.000
 FO4  H44  C12  C11  110.22  3.000
 FO4  H43  C12  C11  106.95  3.000
 FO4  C13  C12  C11  116.07  3.000
 FO4  H46  C13  H45  105.55  3.000
 FO4  H46  C13  C14  107.48  3.000
 FO4  H45  C13  C14  109.33  3.000
 FO4  H46  C13  C12  108.50  3.000
 FO4  H45  C13  C12  109.56  3.000
 FO4  C14  C13  C12  115.91  3.000
 FO4  H48  C14  H47  105.85  3.000
 FO4  H48  C14  C15  109.16  3.000
 FO4  H47  C14  C15  109.39  3.000
 FO4  H48  C14  C13  110.60  3.000
 FO4  H47  C14  C13  109.21  3.000
 FO4  C15  C14  C13  112.41  3.000
 FO4  H51  C15  H50  107.59  3.000
 FO4  H51  C15  H49  107.69  3.000
 FO4  H50  C15  H49  107.29  3.000
 FO4  H51  C15  C14  111.31  3.000
 FO4  H50  C15  C14  111.25  3.000
 FO4  H49  C15  C14  111.50  3.000
 FO4  C18  C17  N    115.22  3.000
 FO4  N    C17  O1   122.82  3.000
 FO4  C18  C17  O1   121.96  3.000
 FO4  H53  C18  H52  106.69  3.000
 FO4  H53  C18  C19  109.48  3.000
 FO4  H52  C18  C19  109.76  3.000
 FO4  H53  C18  C17  111.36  3.000
 FO4  H52  C18  C17  107.50  3.000
 FO4  C19  C18  C17  111.88  3.000
 FO4  H55  C19  H54  106.31  3.000
 FO4  H55  C19  C20  109.81  3.000
 FO4  H54  C19  C20  109.46  3.000
 FO4  H55  C19  C18  109.57  3.000
 FO4  H54  C19  C18  108.22  3.000
 FO4  C20  C19  C18  113.23  3.000
 FO4  H57  C20  H56  106.20  3.000
 FO4  H57  C20  C21  109.51  3.000
 FO4  H56  C20  C21  109.29  3.000
 FO4  H57  C20  C19  109.35  3.000
 FO4  H56  C20  C19  109.73  3.000
 FO4  C21  C20  C19  112.56  3.000
 FO4  H59  C21  H58  106.09  3.000
 FO4  H59  C21  C22  109.06  3.000
 FO4  H58  C21  C22  109.37  3.000
 FO4  H59  C21  C20  109.25  3.000
 FO4  H58  C21  C20  109.18  3.000
 FO4  C22  C21  C20  113.62  3.000
 FO4  H61  C22  H60  105.95  3.000
 FO4  H61  C22  C23  109.51  3.000
 FO4  H60  C22  C23  109.71  3.000
 FO4  H61  C22  C21  109.61  3.000
 FO4  H60  C22  C21  109.11  3.000
 FO4  C23  C22  C21  112.72  3.000
 FO4  H63  C23  H62  105.90  3.000
 FO4  H63  C23  C24  109.09  3.000
 FO4  H62  C23  C24  109.21  3.000
 FO4  H63  C23  C22  109.36  3.000
 FO4  H62  C23  C22  109.11  3.000
 FO4  C24  C23  C22  113.86  3.000
 FO4  H65  C24  H64  106.04  3.000
 FO4  H65  C24  C25  109.18  3.000
 FO4  H64  C24  C25  110.43  3.000
 FO4  H65  C24  C23  109.39  3.000
 FO4  H64  C24  C23  109.00  3.000
 FO4  C25  C24  C23  112.58  3.000
 FO4  H67  C25  H66  106.01  3.000
 FO4  H67  C25  C26  109.20  3.000
 FO4  H66  C25  C26  108.73  3.000
 FO4  H67  C25  C24  109.38  3.000
 FO4  H66  C25  C24  108.46  3.000
 FO4  C26  C25  C24  114.70  3.000
 FO4  H69  C26  H68  105.87  3.000
 FO4  H69  C26  C27  108.72  3.000
 FO4  H68  C26  C27  109.31  3.000
 FO4  H69  C26  C25  108.81  3.000
 FO4  H68  C26  C25  109.40  3.000
 FO4  C27  C26  C25  114.38  3.000
 FO4  H71  C27  H70  105.95  3.000
 FO4  H71  C27  C28  108.86  3.000
 FO4  H70  C27  C28  110.37  3.000
 FO4  H71  C27  C26  110.20  3.000
 FO4  H70  C27  C26  108.76  3.000
 FO4  C28  C27  C26  112.49  3.000
 FO4  H73  C28  H72  106.03  3.000
 FO4  H73  C28  C29  109.60  3.000
 FO4  H72  C28  C29  108.42  3.000
 FO4  H73  C28  C27  109.40  3.000
 FO4  H72  C28  C27  108.73  3.000
 FO4  C29  C28  C27  114.32  3.000
 FO4  H75  C29  H74  106.02  3.000
 FO4  H75  C29  C30  108.75  3.000
 FO4  H74  C29  C30  109.11  3.000
 FO4  H75  C29  C28  109.34  3.000
 FO4  H74  C29  C28  109.21  3.000
 FO4  C30  C29  C28  114.10  3.000
 FO4  H77  C30  H76  106.49  3.000
 FO4  H77  C30  C31  109.37  3.000
 FO4  H76  C30  C31  110.91  3.000
 FO4  H77  C30  C29  108.75  3.000
 FO4  H76  C30  C29  109.58  3.000
 FO4  C31  C30  C29  111.58  3.000
 FO4  H78  C31  C32  117.73  3.000
 FO4  H78  C31  C30  115.41  3.000
 FO4  C32  C31  C30  126.80  3.000
 FO4  H79  C32  C33  115.78  3.000
 FO4  H79  C32  C31  117.67  3.000
 FO4  C33  C32  C31  126.49  3.000
 FO4  H81  C33  H80  106.24  3.000
 FO4  H81  C33  C34  108.96  3.000
 FO4  H80  C33  C34  109.71  3.000
 FO4  H81  C33  C32  109.60  3.000
 FO4  H80  C33  C32  110.59  3.000
 FO4  C34  C33  C32  111.57  3.000
 FO4  H83  C34  H82  105.91  3.000
 FO4  H83  C34  C35  109.22  3.000
 FO4  H82  C34  C35  109.22  3.000
 FO4  H83  C34  C33  108.76  3.000
 FO4  H82  C34  C33  109.00  3.000
 FO4  C35  C34  C33  114.40  3.000
 FO4  H85  C35  H84  105.98  3.000
 FO4  H85  C35  C36  108.75  3.000
 FO4  H84  C35  C36  109.44  3.000
 FO4  H85  C35  C34  108.44  3.000
 FO4  H84  C35  C34  109.61  3.000
 FO4  C36  C35  C34  114.28  3.000
 FO4  H87  C36  H86  105.98  3.000
 FO4  H87  C36  C37  109.87  3.000
 FO4  H86  C36  C37  108.99  3.000
 FO4  H87  C36  C35  109.91  3.000
 FO4  H86  C36  C35  109.28  3.000
 FO4  C37  C36  C35  112.60  3.000
 FO4  H89  C37  H88  105.89  3.000
 FO4  H89  C37  C38  108.97  3.000
 FO4  H88  C37  C38  109.29  3.000
 FO4  H89  C37  C36  108.73  3.000
 FO4  H88  C37  C36  109.55  3.000
 FO4  C38  C37  C36  114.08  3.000
 FO4  H91  C38  H90  105.81  3.000
 FO4  H91  C38  C39  108.73  3.000
 FO4  H90  C38  C39  109.48  3.000
 FO4  H91  C38  C37  109.15  3.000
 FO4  H90  C38  C37  109.20  3.000
 FO4  C39  C38  C37  114.14  3.000
 FO4  H93  C39  H92  106.08  3.000
 FO4  H93  C39  C40  109.19  3.000
 FO4  H92  C39  C40  109.41  3.000
 FO4  H93  C39  C38  109.99  3.000
 FO4  H92  C39  C38  108.95  3.000
 FO4  C40  C39  C38  112.97  3.000
 FO4  H96  C40  H95  107.26  3.000
 FO4  H96  C40  H94  107.69  3.000
 FO4  H95  C40  H94  107.52  3.000
 FO4  H96  C40  C39  111.40  3.000
 FO4  H95  C40  C39  111.25  3.000
 FO4  H94  C40  C39  111.50  3.000
 FO4  C41  O2   P    119.80  3.000
 FO4  H23  C2   C3   115.87  3.000
 FO4  H23  C2   C1   119.51  3.000
 FO4  C3   C2   C1   124.61  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
 FO4  CONST_01  C16  N    C17  O1      0.00   0.0  0
 FO4  CONST_02  C18  C17  N    C16   180.00   0.0  0
 FO4  CONST_03  H1   N    C17  O1    180.00   0.0  0
 FO4  Var_01    C3   C2   C1   C    -178.60   0.0  2
 FO4  Var_02    C33  C32  C31  C30    -0.00   0.0  2
 FO4  Var_03    C19  C18  C17  O1     55.81  30.0  1
 FO4  Var_04    C4   C3   C2   C1    114.26  30.0  3
 FO4  Var_05    C43  C42  O4   P     148.74  30.0  3
 FO4  Var_06    C16  C41  O2   P     118.77  30.0  3
 FO4  Var_07    N1   C43  C42  O4    -70.84  30.0  1
 FO4  Var_08    C46  N1   C43  C42  -171.77  30.0  3
 FO4  Var_09    O2   P    O4   C42   -74.79  30.0  3
 FO4  Var_10    C5   C4   C3   C2    167.55  30.0  2
 FO4  Var_11    C6   C5   C4   C3     60.01  30.0  3
 FO4  Var_12    C7   C6   C5   C4    178.33  30.0  3
 FO4  Var_13    C8   C7   C6   C5    166.60  30.0  3
 FO4  Var_14    C9   C8   C7   C6    -76.98  30.0  3
 FO4  Var_15    C10  C9   C8   C7    158.71  30.0  3
 FO4  Var_16    C11  C10  C9   C8    179.16  30.0  3
 FO4  Var_17    C12  C11  C10  C9     58.56  30.0  3
 FO4  Var_18    C13  C12  C11  C10    62.45  30.0  3
 FO4  Var_19    C14  C13  C12  C11   -89.03  30.0  3
 FO4  Var_20    C15  C14  C13  C12  -173.81  30.0  1
 FO4  Var_21    C20  C19  C18  C17    62.79  30.0  3
 FO4  Var_22    C21  C20  C19  C18   174.32  30.0  3
 FO4  Var_23    C22  C21  C20  C19   176.53  30.0  3
 FO4  Var_24    C23  C22  C21  C20   177.36  30.0  3
 FO4  Var_25    C24  C23  C22  C21   177.08  30.0  3
 FO4  Var_26    C25  C24  C23  C22   176.98  30.0  3
 FO4  Var_27    C26  C25  C24  C23  -176.75  30.0  3
 FO4  Var_28    C27  C26  C25  C24   -67.51  30.0  3
 FO4  Var_29    C28  C27  C26  C25  -177.84  30.0  1
 FO4  Var_30    C29  C28  C27  C26  -174.22  30.0  3
 FO4  Var_31    C30  C29  C28  C27   -60.41  30.0  1
 FO4  Var_32    C31  C30  C29  C28  -175.69  30.0  1
 FO4  Var_33    C32  C31  C30  C29  -103.01  30.0  1
 FO4  Var_34    C34  C33  C32  C31    97.16  30.0  1
 FO4  Var_35    C35  C34  C33  C32   178.14  30.0  1
 FO4  Var_36    C36  C35  C34  C33    61.82  30.0  1
 FO4  Var_37    C37  C36  C35  C34   173.52  30.0  2
 FO4  Var_38    C38  C37  C36  C35  -178.51  30.0  1
 FO4  Var_39    C39  C38  C37  C36   -67.01  30.0  3
 FO4  Var_40    C40  C39  C38  C37  -176.99  30.0  3
 FO4  Var_41    H9   C46  N1   C43    60.05  30.0  3
 FO4  Var_42    H12  C45  N1   C43   -69.16  30.0  3
 FO4  Var_43    H15  C44  N1   C43    67.95  30.0  3
 FO4  Var_44    H49  C15  C14  C13  -178.64  30.0  3
 FO4  Var_45    H94  C40  C39  C38   179.40  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
 FO4  chir_02  C16  C41  N    C   positiv
 FO4  chir_03  C    O    C16  C1  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
 FO4  plan-1  O1   0.020
 FO4  plan-1  N    0.020
 FO4  plan-1  C16  0.020
 FO4  plan-1  C17  0.020
 FO4  plan-1  C18  0.020
 FO4  plan-1  H1   0.020
 FO4  plan-2  C1   0.020
 FO4  plan-2  C    0.020
 FO4  plan-2  C3   0.020
 FO4  plan-2  H2   0.020
 FO4  plan-2  H23  0.020
 FO4  plan-2  C2   0.020
 FO4  plan-3  C30  0.020
 FO4  plan-3  C31  0.020
 FO4  plan-3  C32  0.020
 FO4  plan-3  C33  0.020
 FO4  plan-3  H78  0.020
 FO4  plan-3  H79  0.020

