# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  8 16:49:00 2021
#   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  150  56  .  2022-03-18  2022-11-17
;
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  -0.492  -3.7362   -8.4189  -32.5966
 FO4  N    N  NH1    0  -0.638  -1.6862   -9.2908  -32.2135
 FO4  C1   C  C1     0  -0.446   0.1212   -9.9262  -30.2293
 FO4  O5   O  O      0  -0.689  -3.4607  -13.3769  -34.8708
 FO4  P    P  P      0   1.492  -2.6910  -12.1477  -34.6103
 FO4  O3   O  OH1   -1  -0.737  -3.4081  -10.7705  -34.9732
 FO4  O4   O  O2     0  -0.580  -1.3041  -12.1669  -35.4117
 FO4  C42  C  CH2    0  -0.210  -0.4701  -11.0135  -35.4951
 FO4  C43  C  CH2    0  -0.348   0.9801  -11.4057  -35.6435
 FO4  N1   N  NT     1  -0.383   1.7007  -11.8952  -34.4146
 FO4  C46  C  CH3    0  -0.548   3.1176  -12.1453  -34.8094
 FO4  C45  C  CH3    0  -0.550   1.1264  -13.1675  -33.8922
 FO4  C44  C  CH3    0  -0.564   1.6812  -10.8648  -33.3390
 FO4  C41  C  CH2    0  -0.186  -2.9555  -11.3810  -32.0448
 FO4  C16  C  CH1    0  -0.104  -2.1273  -10.3348  -31.3177
 FO4  C    C  CH1    0  -0.009  -0.8834  -10.9527  -30.6219
 FO4  O    O  OH1    0  -0.705  -1.3845  -11.7389  -29.5197
 FO4  C3   C  CH2    0  -0.456   0.7619   -8.0741  -28.6058
 FO4  C4   C  CH2    0  -0.413   1.5591   -7.1943  -29.5827
 FO4  C5   C  CH2    0  -0.417   2.4362   -6.1356  -28.9214
 FO4  C6   C  CH2    0  -0.419   3.5147   -6.6831  -27.9934
 FO4  C7   C  CH2    0  -0.418   4.4484   -5.5943  -27.4738
 FO4  C8   C  CH2    0  -0.418   5.5285   -6.0959  -26.5186
 FO4  C9   C  CH2    0  -0.421   4.9982   -6.5535  -25.1646
 FO4  C10  C  CH2    0  -0.427   6.0953   -7.0577  -24.2347
 FO4  C11  C  CH2    0  -0.426   5.6019   -7.4401  -22.8404
 FO4  C12  C  CH2    0  -0.430   4.5454   -8.5427  -22.8068
 FO4  C13  C  CH2    0  -0.410   5.0181   -9.8735  -23.3789
 FO4  C14  C  CH2    0  -0.416   3.9585  -10.9664  -23.3052
 FO4  C15  C  CH3    0  -0.662   4.4425  -12.2999  -23.8581
 FO4  C17  C  C      0   0.539  -2.5191   -8.3681  -32.7274
 FO4  C18  C  CH2    0  -0.555  -1.8620   -7.2428  -33.5008
 FO4  C19  C  CH2    0  -0.441  -2.1679   -5.8845  -32.8710
 FO4  C20  C  CH2    0  -0.428  -1.4125   -5.6704  -31.5654
 FO4  C21  C  CH2    0  -0.425  -1.9245   -4.4976  -30.7424
 FO4  C22  C  CH2    0  -0.428  -1.0854   -4.2175  -29.4984
 FO4  C23  C  CH2    0  -0.423  -1.7985   -3.3116  -28.4948
 FO4  C24  C  CH2    0  -0.422  -2.8504   -4.0585  -27.6837
 FO4  C25  C  CH2    0  -0.417  -3.6910   -3.1586  -26.7838
 FO4  C26  C  CH2    0  -0.421  -4.6049   -3.9310  -25.8349
 FO4  C27  C  CH2    0  -0.426  -5.6225   -4.8198  -26.5414
 FO4  C28  C  CH2    0  -0.418  -6.5210   -5.5894  -25.5774
 FO4  C29  C  CH2    0  -0.426  -7.3826   -6.6458  -26.2619
 FO4  C30  C  CH2    0  -0.490  -8.4277   -6.0665  -27.2187
 FO4  C31  C  C1     0  -0.202  -9.2104   -7.1458  -27.8979
 FO4  C32  C  C1     0  -0.219  -9.3146   -7.3598  -29.2090
 FO4  C33  C  CH2    0  -0.498  -8.6967   -6.5505  -30.3083
 FO4  C34  C  CH2    0  -0.418  -7.4620   -7.2272  -30.9112
 FO4  C35  C  CH2    0  -0.435  -6.8802   -6.4789  -32.1078
 FO4  C36  C  CH2    0  -0.426  -6.2537   -5.1310  -31.7631
 FO4  C37  C  CH2    0  -0.427  -5.8466   -4.3481  -33.0065
 FO4  C38  C  CH2    0  -0.427  -5.0090   -3.1047  -32.7258
 FO4  C39  C  CH2    0  -0.422  -5.6861   -2.0651  -31.8398
 FO4  C40  C  CH3    0  -0.660  -4.8079   -0.8416  -31.6145
 FO4  H1   H  HNH1   0   0.377  -0.7103   -9.0417  -32.0173
 FO4  H2   H  H      0   0.123   1.1400  -10.3121  -30.1511
 FO4  H4   H  HOH1   0   0.500  -4.0711  -10.8403  -35.6730
 FO4  H5   H  HCH2   0   0.252  -0.6238  -10.3330  -34.6542
 FO4  H6   H  HCH2   0   0.291  -0.7224  -10.4595  -36.4012
 FO4  H7   H  HCH2   0   0.316   1.5246  -10.5228  -35.9779
 FO4  H8   H  HCH2   0   0.318   1.0898  -12.1773  -36.4055
 FO4  H9   H  HCH3   0   0.297   3.5584  -11.2217  -35.1744
 FO4  H10  H  HCH3   0   0.297   3.6700  -12.4953  -33.9418
 FO4  H11  H  HCH3   0   0.298   3.1456  -12.9009  -35.5898
 FO4  H12  H  HCH3   0   0.290   0.1408  -12.9914  -33.4788
 FO4  H13  H  HCH3   0   0.296   1.0679  -13.8947  -34.6971
 FO4  H14  H  HCH3   0   0.294   1.7778  -13.5401  -33.1064
 FO4  H15  H  HCH3   0   0.281   0.6686  -10.7022  -32.9851
 FO4  H16  H  HCH3   0   0.300   2.2852  -11.2148  -32.5063
 FO4  H17  H  HCH3   0   0.300   2.0910   -9.9349  -33.7248
 FO4  H18  H  HCH2   0   0.253  -3.8882  -10.9534  -32.4110
 FO4  H19  H  HCH2   0   0.248  -3.1937  -12.2036  -31.3698
 FO4  H20  H  HCH1   0   0.230  -2.7716   -9.9112  -30.5358
 FO4  H21  H  HCH1   0   0.185  -0.4204  -11.6723  -31.3082
 FO4  H22  H  HOH1   0   0.420  -1.2842  -11.1331  -28.7717
 FO4  H23  H  H      0   0.140  -1.2491   -8.4874  -29.3744
 FO4  H25  H  HCH2   0   0.175   0.2829   -7.4136  -27.8704
 FO4  H26  H  HCH2   0   0.174   1.4795   -8.6781  -28.0319
 FO4  H27  H  HCH2   0   0.192   2.1662   -7.8409  -30.2251
 FO4  H28  H  HCH2   0   0.221   0.8488   -6.6958  -30.2470
 FO4  H29  H  HCH2   0   0.202   2.9152   -5.5270  -29.6973
 FO4  H30  H  HCH2   0   0.198   1.7944   -5.4461  -28.3584
 FO4  H31  H  HCH2   0   0.215   3.0456   -7.2075  -27.1565
 FO4  H32  H  HCH2   0   0.199   4.1091   -7.4356  -28.5260
 FO4  H33  H  HCH2   0   0.213   4.9254   -5.1082  -28.3309
 FO4  H34  H  HCH2   0   0.202   3.8587   -4.8145  -26.9778
 FO4  H35  H  HCH2   0   0.203   6.0755   -6.9192  -26.9930
 FO4  H36  H  HCH2   0   0.214   6.2645   -5.3018  -26.3573
 FO4  H37  H  HCH2   0   0.204   4.4716   -5.7199  -24.6853
 FO4  H38  H  HCH2   0   0.216   4.2484   -7.3371  -25.3061
 FO4  H39  H  HCH2   0   0.209   6.5984   -7.9117  -24.7004
 FO4  H40  H  HCH2   0   0.217   6.8626   -6.2831  -24.1334
 FO4  H41  H  HCH2   0   0.214   6.4587   -7.7536  -22.2346
 FO4  H42  H  HCH2   0   0.214   5.1980   -6.5479  -22.3511
 FO4  H43  H  HCH2   0   0.217   4.2340   -8.6936  -21.7681
 FO4  H44  H  HCH2   0   0.211   3.6452   -8.2190  -23.3392
 FO4  H45  H  HCH2   0   0.210   5.3214   -9.7447  -24.4231
 FO4  H46  H  HCH2   0   0.205   5.9171  -10.1995  -22.8428
 FO4  H47  H  HCH2   0   0.209   3.6429  -11.0963  -22.2654
 FO4  H48  H  HCH2   0   0.210   3.0681  -10.6413  -23.8527
 FO4  H49  H  HCH3   0   0.225   3.6699  -13.0667  -23.7923
 FO4  H50  H  HCH3   0   0.215   4.7321  -12.2125  -24.9070
 FO4  H51  H  HCH3   0   0.215   5.3130  -12.6597  -23.3064
 FO4  H52  H  HCH2   0   0.261  -2.2514   -7.2789  -34.5217
 FO4  H53  H  HCH2   0   0.231  -0.7809   -7.3891  -33.5719
 FO4  H54  H  HCH2   0   0.227  -1.9100   -5.0919  -33.5782
 FO4  H55  H  HCH2   0   0.237  -3.2460   -5.8036  -32.7053
 FO4  H56  H  HCH2   0   0.226  -1.4642   -6.5725  -30.9467
 FO4  H57  H  HCH2   0   0.209  -0.3490   -5.5308  -31.7873
 FO4  H58  H  HCH2   0   0.209  -1.9576   -3.5924  -31.3583
 FO4  H59  H  HCH2   0   0.213  -2.9623   -4.7011  -30.4564
 FO4  H60  H  HCH2   0   0.216  -0.8211   -5.1631  -29.0095
 FO4  H61  H  HCH2   0   0.219  -0.1357   -3.7694  -29.8039
 FO4  H62  H  HCH2   0   0.218  -1.0725   -2.8622  -27.8103
 FO4  H63  H  HCH2   0   0.205  -2.2648   -2.4762  -29.0310
 FO4  H64  H  HCH2   0   0.215  -3.5067   -4.6126  -28.3605
 FO4  H65  H  HCH2   0   0.205  -2.3481   -4.8140  -27.0680
 FO4  H66  H  HCH2   0   0.214  -3.0249   -2.5205  -26.1940
 FO4  H67  H  HCH2   0   0.205  -4.2888   -2.4820  -27.4048
 FO4  H68  H  HCH2   0   0.206  -3.9882   -4.5488  -25.1721
 FO4  H69  H  HCH2   0   0.216  -5.1330   -3.2252  -25.1854
 FO4  H70  H  HCH2   0   0.211  -6.2278   -4.2049  -27.2153
 FO4  H71  H  HCH2   0   0.213  -5.1019   -5.5409  -27.1801
 FO4  H72  H  HCH2   0   0.217  -5.8927   -6.0819  -24.8282
 FO4  H73  H  HCH2   0   0.209  -7.1592   -4.8900  -25.0267
 FO4  H74  H  HCH2   0   0.222  -7.8911   -7.2509  -25.5051
 FO4  H75  H  HCH2   0   0.214  -6.7323   -7.3320  -26.8148
 FO4  H76  H  HCH2   0   0.232  -7.9387   -5.4250  -27.9533
 FO4  H77  H  HCH2   0   0.226  -9.1047   -5.4217  -26.6460
 FO4  H78  H  H      0   0.225  -9.7163   -7.8400  -27.2310
 FO4  H79  H  H      0   0.227  -9.8886   -8.2238  -29.5341
 FO4  H80  H  HCH2   0   0.231  -8.4364   -5.5518  -29.9543
 FO4  H81  H  HCH2   0   0.226  -9.4390   -6.4106  -31.1013
 FO4  H82  H  HCH2   0   0.221  -7.7291   -8.2431  -31.2182
 FO4  H83  H  HCH2   0   0.212  -6.6967   -7.3362  -30.1352
 FO4  H84  H  HCH2   0   0.201  -7.6673   -6.3332  -32.8568
 FO4  H85  H  HCH2   0   0.236  -6.1160   -7.1003  -32.5823
 FO4  H86  H  HCH2   0   0.207  -5.3764   -5.2986  -31.1259
 FO4  H87  H  HCH2   0   0.217  -6.9475   -4.5329  -31.1660
 FO4  H88  H  HCH2   0   0.211  -6.7485   -4.0634  -33.5603
 FO4  H89  H  HCH2   0   0.213  -5.2817   -5.0095  -33.6723
 FO4  H90  H  HCH2   0   0.220  -4.0647   -3.4041  -32.2612
 FO4  H91  H  HCH2   0   0.212  -4.7371   -2.6352  -33.6772
 FO4  H92  H  HCH2   0   0.208  -6.6362   -1.7652  -32.2934
 FO4  H93  H  HCH2   0   0.214  -5.9379   -2.5063  -30.8714
 FO4  H94  H  HCH3   0   0.226  -5.3024   -0.0975  -30.9890
 FO4  H95  H  HCH3   0   0.214  -3.8738   -1.1188  -31.1202
 FO4  H96  H  HCH3   0   0.215  -4.5479   -0.3613  -32.5600
 FO4  C2   C  C1     0  -0.370  -0.2700   -8.9592  -29.2443
 FO4  O2   O  O2     0  -0.600  -2.1741  -11.9020  -33.1341

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  1.490  0.020  1.490
 FO4  N1   C43  single  1.506  0.020  1.506
 FO4  N1   C44  single  1.490  0.020  1.490
 FO4  C43  C42  single  1.510  0.020  1.510
 FO4  O4   C42  single  1.426  0.020  1.426
 FO4  O4   P    single  1.602  0.020  1.602
 FO4  O5   P    double  1.474  0.020  1.474
 FO4  P    O3   single  1.595  0.020  1.595
 FO4  P    O2   single  1.583  0.020  1.583
 FO4  O2   C41  single  1.438  0.020  1.438
 FO4  C18  C19  single  1.528  0.020  1.528
 FO4  C18  C17  single  1.515  0.020  1.515
 FO4  C19  C20  single  1.524  0.020  1.524
 FO4  C17  O1   double  1.225  0.020  1.225
 FO4  C17  N    single  1.345  0.020  1.345
 FO4  C37  C38  single  1.525  0.020  1.525
 FO4  C37  C36  single  1.525  0.020  1.525
 FO4  C38  C39  single  1.524  0.020  1.524
 FO4  C41  C16  single  1.520  0.020  1.520
 FO4  N    C16  single  1.445  0.020  1.445
 FO4  C36  C35  single  1.526  0.020  1.526
 FO4  C20  C21  single  1.521  0.020  1.521
 FO4  C16  C    single  1.553  0.020  1.553
 FO4  C39  C40  single  1.523  0.020  1.523
 FO4  C35  C34  single  1.527  0.020  1.527
 FO4  C21  C22  single  1.526  0.020  1.526
 FO4  C    O    single  1.444  0.020  1.444
 FO4  C    C1   single  1.489  0.020  1.489
 FO4  C34  C33  single  1.532  0.020  1.532
 FO4  C1   C2   double  1.435  0.020  1.435
 FO4  C22  C23  single  1.528  0.020  1.528
 FO4  C23  C24  single  1.524  0.020  1.524
 FO4  C33  C32  single  1.498  0.020  1.498
 FO4  C2   C3   single  1.502  0.020  1.502
 FO4  C32  C31  double  1.333  0.020  1.333
 FO4  C24  C25  single  1.525  0.020  1.525
 FO4  C31  C30  single  1.496  0.020  1.496
 FO4  C25  C26  single  1.527  0.020  1.527
 FO4  C4   C3   single  1.538  0.020  1.538
 FO4  C4   C5   single  1.526  0.020  1.526
 FO4  C30  C29  single  1.531  0.020  1.531
 FO4  C27  C26  single  1.525  0.020  1.525
 FO4  C27  C28  single  1.526  0.020  1.526
 FO4  C29  C28  single  1.525  0.020  1.525
 FO4  C5   C6   single  1.524  0.020  1.524
 FO4  C6   C7   single  1.526  0.020  1.526
 FO4  C7   C8   single  1.527  0.020  1.527
 FO4  C8   C9   single  1.524  0.020  1.524
 FO4  C9   C10  single  1.524  0.020  1.524
 FO4  C10  C11  single  1.528  0.020  1.528
 FO4  C11  C12  single  1.527  0.020  1.527
 FO4  C12  C13  single  1.524  0.020  1.524
 FO4  C14  C13  single  1.524  0.020  1.524
 FO4  C14  C15  single  1.523  0.020  1.523
 FO4  N    H1   single  0.868  0.020  1.013
 FO4  C1   H2   single  0.930  0.020  1.086
 FO4  O3   H4   single  0.832  0.020  0.971
 FO4  C42  H5   single  0.939  0.020  1.096
 FO4  C42  H6   single  0.939  0.020  1.096
 FO4  C43  H7   single  0.939  0.020  1.096
 FO4  C43  H8   single  0.939  0.020  1.096
 FO4  C46  H9   single  0.939  0.020  1.096
 FO4  C46  H10  single  0.939  0.020  1.096
 FO4  C46  H11  single  0.939  0.020  1.096
 FO4  C45  H12  single  0.939  0.020  1.096
 FO4  C45  H13  single  0.939  0.020  1.096
 FO4  C45  H14  single  0.939  0.020  1.096
 FO4  C44  H15  single  0.939  0.020  1.096
 FO4  C44  H16  single  0.939  0.020  1.096
 FO4  C44  H17  single  0.939  0.020  1.096
 FO4  C41  H18  single  0.939  0.020  1.096
 FO4  C41  H19  single  0.939  0.020  1.096
 FO4  C16  H20  single  0.939  0.020  1.096
 FO4  C    H21  single  0.939  0.020  1.096
 FO4  O    H22  single  0.832  0.020  0.971
 FO4  C2   H23  single  0.930  0.020  1.086
 FO4  C3   H25  single  0.939  0.020  1.096
 FO4  C3   H26  single  0.939  0.020  1.096
 FO4  C4   H27  single  0.939  0.020  1.096
 FO4  C4   H28  single  0.939  0.020  1.096
 FO4  C5   H29  single  0.939  0.020  1.096
 FO4  C5   H30  single  0.939  0.020  1.096
 FO4  C6   H31  single  0.939  0.020  1.096
 FO4  C6   H32  single  0.939  0.020  1.096
 FO4  C7   H33  single  0.939  0.020  1.096
 FO4  C7   H34  single  0.939  0.020  1.096
 FO4  C8   H35  single  0.939  0.020  1.096
 FO4  C8   H36  single  0.939  0.020  1.096
 FO4  C9   H37  single  0.939  0.020  1.096
 FO4  C9   H38  single  0.939  0.020  1.096
 FO4  C10  H39  single  0.939  0.020  1.096
 FO4  C10  H40  single  0.939  0.020  1.096
 FO4  C11  H41  single  0.939  0.020  1.096
 FO4  C11  H42  single  0.939  0.020  1.096
 FO4  C12  H43  single  0.939  0.020  1.096
 FO4  C12  H44  single  0.939  0.020  1.096
 FO4  C13  H45  single  0.939  0.020  1.096
 FO4  C13  H46  single  0.939  0.020  1.096
 FO4  C14  H47  single  0.939  0.020  1.096
 FO4  C14  H48  single  0.939  0.020  1.096
 FO4  C15  H49  single  0.939  0.020  1.096
 FO4  C15  H50  single  0.939  0.020  1.096
 FO4  C15  H51  single  0.939  0.020  1.096
 FO4  C18  H52  single  0.939  0.020  1.096
 FO4  C18  H53  single  0.939  0.020  1.096
 FO4  C19  H54  single  0.939  0.020  1.096
 FO4  C19  H55  single  0.939  0.020  1.096
 FO4  C20  H56  single  0.939  0.020  1.096
 FO4  C20  H57  single  0.939  0.020  1.096
 FO4  C21  H58  single  0.939  0.020  1.096
 FO4  C21  H59  single  0.939  0.020  1.096
 FO4  C22  H60  single  0.939  0.020  1.096
 FO4  C22  H61  single  0.939  0.020  1.096
 FO4  C23  H62  single  0.939  0.020  1.096
 FO4  C23  H63  single  0.939  0.020  1.096
 FO4  C24  H64  single  0.939  0.020  1.096
 FO4  C24  H65  single  0.939  0.020  1.096
 FO4  C25  H66  single  0.939  0.020  1.096
 FO4  C25  H67  single  0.939  0.020  1.096
 FO4  C26  H68  single  0.939  0.020  1.096
 FO4  C26  H69  single  0.939  0.020  1.096
 FO4  C27  H70  single  0.939  0.020  1.096
 FO4  C27  H71  single  0.939  0.020  1.096
 FO4  C28  H72  single  0.939  0.020  1.096
 FO4  C28  H73  single  0.939  0.020  1.096
 FO4  C29  H74  single  0.939  0.020  1.096
 FO4  C29  H75  single  0.939  0.020  1.096
 FO4  C30  H76  single  0.939  0.020  1.096
 FO4  C30  H77  single  0.939  0.020  1.096
 FO4  C31  H78  single  0.930  0.020  1.086
 FO4  C32  H79  single  0.930  0.020  1.086
 FO4  C33  H80  single  0.939  0.020  1.096
 FO4  C33  H81  single  0.939  0.020  1.096
 FO4  C34  H82  single  0.939  0.020  1.096
 FO4  C34  H83  single  0.939  0.020  1.096
 FO4  C35  H84  single  0.939  0.020  1.096
 FO4  C35  H85  single  0.939  0.020  1.096
 FO4  C36  H86  single  0.939  0.020  1.096
 FO4  C36  H87  single  0.939  0.020  1.096
 FO4  C37  H88  single  0.939  0.020  1.096
 FO4  C37  H89  single  0.939  0.020  1.096
 FO4  C38  H90  single  0.939  0.020  1.096
 FO4  C38  H91  single  0.939  0.020  1.096
 FO4  C39  H92  single  0.939  0.020  1.096
 FO4  C39  H93  single  0.939  0.020  1.096
 FO4  C40  H94  single  0.939  0.020  1.096
 FO4  C40  H95  single  0.939  0.020  1.096
 FO4  C40  H96  single  0.939  0.020  1.096

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  119.70  3.000
 FO4  H1   N    C16  110.32  3.000
 FO4  C17  N    C16  122.92  3.000
 FO4  H2   C1   C2   116.32  3.000
 FO4  H2   C1   C    113.87  3.000
 FO4  C2   C1   C    117.50  3.000
 FO4  O2   P    O4   100.70  3.000
 FO4  O2   P    O3   103.00  3.000
 FO4  O4   P    O3   106.61  3.000
 FO4  O2   P    O5   117.70  3.000
 FO4  O3   P    O5   116.45  3.000
 FO4  O4   P    O5   110.72  3.000
 FO4  H4   O3   P    114.26  3.000
 FO4  C42  O4   P    121.73  3.000
 FO4  H6   C42  H5   106.87  3.000
 FO4  H6   C42  C43  105.80  3.000
 FO4  H5   C42  C43  111.88  3.000
 FO4  H6   C42  O4   108.90  3.000
 FO4  H5   C42  O4   112.12  3.000
 FO4  C43  C42  O4   110.95  3.000
 FO4  H8   C43  H7   107.98  3.000
 FO4  H8   C43  N1   106.99  3.000
 FO4  H7   C43  N1   105.93  3.000
 FO4  H8   C43  C42  110.45  3.000
 FO4  H7   C43  C42  107.44  3.000
 FO4  N1   C43  C42  117.63  3.000
 FO4  C44  N1   C45  109.41  3.000
 FO4  C44  N1   C46  108.63  3.000
 FO4  C45  N1   C46  108.40  3.000
 FO4  C44  N1   C43  110.98  3.000
 FO4  C45  N1   C43  112.27  3.000
 FO4  C46  N1   C43  107.03  3.000
 FO4  H11  C46  H10  109.66  3.000
 FO4  H11  C46  H9   109.84  3.000
 FO4  H10  C46  H9   109.62  3.000
 FO4  H11  C46  N1   109.34  3.000
 FO4  H10  C46  N1   108.99  3.000
 FO4  H9   C46  N1   109.37  3.000
 FO4  H14  C45  H13  109.79  3.000
 FO4  H14  C45  H12  108.98  3.000
 FO4  H13  C45  H12  110.04  3.000
 FO4  H14  C45  N1   108.37  3.000
 FO4  H13  C45  N1   109.42  3.000
 FO4  H12  C45  N1   110.22  3.000
 FO4  H17  C44  H16  109.75  3.000
 FO4  H17  C44  H15  109.84  3.000
 FO4  H16  C44  H15  108.49  3.000
 FO4  H17  C44  N1   109.30  3.000
 FO4  H16  C44  N1   108.86  3.000
 FO4  H15  C44  N1   110.58  3.000
 FO4  H19  C41  H18  108.49  3.000
 FO4  H19  C41  C16  110.02  3.000
 FO4  H18  C41  C16  110.93  3.000
 FO4  H19  C41  O2   108.31  3.000
 FO4  H18  C41  O2   110.65  3.000
 FO4  C16  C41  O2   108.40  3.000
 FO4  H20  C16  C    107.71  3.000
 FO4  H20  C16  C41  106.65  3.000
 FO4  C    C16  C41  112.14  3.000
 FO4  H20  C16  N    109.99  3.000
 FO4  C    C16  N    108.70  3.000
 FO4  C41  C16  N    111.55  3.000
 FO4  H21  C    O    105.48  3.000
 FO4  H21  C    C16  108.59  3.000
 FO4  O    C    C16  106.30  3.000
 FO4  H21  C    C1   109.42  3.000
 FO4  O    C    C1   114.10  3.000
 FO4  C16  C    C1   112.59  3.000
 FO4  H22  O    C    102.31  3.000
 FO4  H26  C3   H25  105.39  3.000
 FO4  H26  C3   C4   107.91  3.000
 FO4  H25  C3   C4   107.90  3.000
 FO4  H26  C3   C2   110.28  3.000
 FO4  H25  C3   C2   109.84  3.000
 FO4  C4   C3   C2   115.04  3.000
 FO4  H28  C4   H27  105.85  3.000
 FO4  H28  C4   C5   108.70  3.000
 FO4  H27  C4   C5   110.20  3.000
 FO4  H28  C4   C3   108.07  3.000
 FO4  H27  C4   C3   108.80  3.000
 FO4  C5   C4   C3   114.82  3.000
 FO4  H30  C5   H29  105.66  3.000
 FO4  H30  C5   C6   109.09  3.000
 FO4  H29  C5   C6   108.73  3.000
 FO4  H30  C5   C4   108.79  3.000
 FO4  H29  C5   C4   109.25  3.000
 FO4  C6   C5   C4   114.92  3.000
 FO4  H32  C6   H31  105.97  3.000
 FO4  H32  C6   C7   108.87  3.000
 FO4  H31  C6   C7   110.13  3.000
 FO4  H32  C6   C5   109.53  3.000
 FO4  H31  C6   C5   109.55  3.000
 FO4  C7   C6   C5   112.58  3.000
 FO4  H34  C7   H33  105.83  3.000
 FO4  H34  C7   C8   109.34  3.000
 FO4  H33  C7   C8   109.11  3.000
 FO4  H34  C7   C6   109.43  3.000
 FO4  H33  C7   C6   108.48  3.000
 FO4  C8   C7   C6   114.30  3.000
 FO4  H36  C8   H35  105.85  3.000
 FO4  H36  C8   C9   108.71  3.000
 FO4  H35  C8   C9   109.42  3.000
 FO4  H36  C8   C7   109.24  3.000
 FO4  H35  C8   C7   109.21  3.000
 FO4  C9   C8   C7   114.09  3.000
 FO4  H38  C9   H37  105.79  3.000
 FO4  H38  C9   C10  109.59  3.000
 FO4  H37  C9   C10  109.30  3.000
 FO4  H38  C9   C8   109.80  3.000
 FO4  H37  C9   C8   109.10  3.000
 FO4  C10  C9   C8   113.00  3.000
 FO4  H40  C10  H39  105.60  3.000
 FO4  H40  C10  C11  108.60  3.000
 FO4  H39  C10  C11  109.96  3.000
 FO4  H40  C10  C9   109.08  3.000
 FO4  H39  C10  C9   109.22  3.000
 FO4  C11  C10  C9   114.03  3.000
 FO4  H42  C11  H41  105.95  3.000
 FO4  H42  C11  C12  108.86  3.000
 FO4  H41  C11  C12  108.80  3.000
 FO4  H42  C11  C10  108.85  3.000
 FO4  H41  C11  C10  108.89  3.000
 FO4  C12  C11  C10  115.10  3.000
 FO4  H44  C12  H43  105.57  3.000
 FO4  H44  C12  C13  109.31  3.000
 FO4  H43  C12  C13  108.91  3.000
 FO4  H44  C12  C11  110.16  3.000
 FO4  H43  C12  C11  108.48  3.000
 FO4  C13  C12  C11  114.05  3.000
 FO4  H46  C13  H45  105.91  3.000
 FO4  H46  C13  C14  109.47  3.000
 FO4  H45  C13  C14  108.84  3.000
 FO4  H46  C13  C12  109.30  3.000
 FO4  H45  C13  C12  109.95  3.000
 FO4  C14  C13  C12  113.11  3.000
 FO4  H48  C14  H47  106.01  3.000
 FO4  H48  C14  C15  109.69  3.000
 FO4  H47  C14  C15  109.43  3.000
 FO4  H48  C14  C13  109.18  3.000
 FO4  H47  C14  C13  109.37  3.000
 FO4  C15  C14  C13  112.93  3.000
 FO4  H51  C15  H50  107.48  3.000
 FO4  H51  C15  H49  107.62  3.000
 FO4  H50  C15  H49  107.60  3.000
 FO4  H51  C15  C14  111.02  3.000
 FO4  H50  C15  C14  111.29  3.000
 FO4  H49  C15  C14  111.64  3.000
 FO4  C18  C17  N    115.84  3.000
 FO4  N    C17  O1   123.09  3.000
 FO4  C18  C17  O1   121.06  3.000
 FO4  H53  C18  H52  106.69  3.000
 FO4  H53  C18  C19  110.10  3.000
 FO4  H52  C18  C19  110.06  3.000
 FO4  H53  C18  C17  111.26  3.000
 FO4  H52  C18  C17  107.32  3.000
 FO4  C19  C18  C17  111.28  3.000
 FO4  H55  C19  H54  106.07  3.000
 FO4  H55  C19  C20  110.40  3.000
 FO4  H54  C19  C20  109.60  3.000
 FO4  H55  C19  C18  109.00  3.000
 FO4  H54  C19  C18  109.31  3.000
 FO4  C20  C19  C18  112.27  3.000
 FO4  H57  C20  H56  105.39  3.000
 FO4  H57  C20  C21  109.76  3.000
 FO4  H56  C20  C21  108.27  3.000
 FO4  H57  C20  C19  109.01  3.000
 FO4  H56  C20  C19  110.18  3.000
 FO4  C21  C20  C19  113.89  3.000
 FO4  H59  C21  H58  105.77  3.000
 FO4  H59  C21  C22  109.99  3.000
 FO4  H58  C21  C22  108.86  3.000
 FO4  H59  C21  C20  108.47  3.000
 FO4  H58  C21  C20  110.06  3.000
 FO4  C22  C21  C20  113.41  3.000
 FO4  H61  C22  H60  105.57  3.000
 FO4  H61  C22  C23  110.23  3.000
 FO4  H60  C22  C23  109.31  3.000
 FO4  H61  C22  C21  108.95  3.000
 FO4  H60  C22  C21  109.73  3.000
 FO4  C23  C22  C21  112.80  3.000
 FO4  H63  C23  H62  105.96  3.000
 FO4  H63  C23  C24  109.89  3.000
 FO4  H62  C23  C24  109.05  3.000
 FO4  H63  C23  C22  109.19  3.000
 FO4  H62  C23  C22  110.15  3.000
 FO4  C24  C23  C22  112.40  3.000
 FO4  H65  C24  H64  105.87  3.000
 FO4  H65  C24  C25  109.13  3.000
 FO4  H64  C24  C25  109.47  3.000
 FO4  H65  C24  C23  108.69  3.000
 FO4  H64  C24  C23  109.46  3.000
 FO4  C25  C24  C23  113.91  3.000
 FO4  H67  C25  H66  106.10  3.000
 FO4  H67  C25  C26  109.75  3.000
 FO4  H66  C25  C26  108.91  3.000
 FO4  H67  C25  C24  109.31  3.000
 FO4  H66  C25  C24  109.05  3.000
 FO4  C26  C25  C24  113.45  3.000
 FO4  H69  C26  H68  106.03  3.000
 FO4  H69  C26  C27  109.19  3.000
 FO4  H68  C26  C27  109.09  3.000
 FO4  H69  C26  C25  109.34  3.000
 FO4  H68  C26  C25  108.91  3.000
 FO4  C27  C26  C25  113.97  3.000
 FO4  H71  C27  H70  105.89  3.000
 FO4  H71  C27  C28  108.44  3.000
 FO4  H70  C27  C28  110.27  3.000
 FO4  H71  C27  C26  109.69  3.000
 FO4  H70  C27  C26  109.07  3.000
 FO4  C28  C27  C26  113.22  3.000
 FO4  H73  C28  H72  106.11  3.000
 FO4  H73  C28  C29  109.80  3.000
 FO4  H72  C28  C29  108.65  3.000
 FO4  H73  C28  C27  109.80  3.000
 FO4  H72  C28  C27  108.74  3.000
 FO4  C29  C28  C27  113.47  3.000
 FO4  H75  C29  H74  106.18  3.000
 FO4  H75  C29  C30  109.09  3.000
 FO4  H74  C29  C30  108.92  3.000
 FO4  H75  C29  C28  108.97  3.000
 FO4  H74  C29  C28  109.58  3.000
 FO4  C30  C29  C28  113.83  3.000
 FO4  H77  C30  H76  106.41  3.000
 FO4  H77  C30  C31  109.78  3.000
 FO4  H76  C30  C31  110.67  3.000
 FO4  H77  C30  C29  108.52  3.000
 FO4  H76  C30  C29  109.72  3.000
 FO4  C31  C30  C29  111.59  3.000
 FO4  H78  C31  C32  117.68  3.000
 FO4  H78  C31  C30  115.18  3.000
 FO4  C32  C31  C30  127.11  3.000
 FO4  H79  C32  C33  115.32  3.000
 FO4  H79  C32  C31  117.59  3.000
 FO4  C33  C32  C31  127.07  3.000
 FO4  H81  C33  H80  106.25  3.000
 FO4  H81  C33  C34  108.53  3.000
 FO4  H80  C33  C34  109.86  3.000
 FO4  H81  C33  C32  108.71  3.000
 FO4  H80  C33  C32  110.77  3.000
 FO4  C34  C33  C32  112.49  3.000
 FO4  H83  C34  H82  106.07  3.000
 FO4  H83  C34  C35  109.74  3.000
 FO4  H82  C34  C35  109.16  3.000
 FO4  H83  C34  C33  109.17  3.000
 FO4  H82  C34  C33  108.89  3.000
 FO4  C35  C34  C33  113.53  3.000
 FO4  H85  C35  H84  106.32  3.000
 FO4  H85  C35  C36  108.25  3.000
 FO4  H84  C35  C36  109.38  3.000
 FO4  H85  C35  C34  109.14  3.000
 FO4  H84  C35  C34  109.09  3.000
 FO4  C36  C35  C34  114.35  3.000
 FO4  H87  C36  H86  105.89  3.000
 FO4  H87  C36  C37  109.50  3.000
 FO4  H86  C36  C37  109.79  3.000
 FO4  H87  C36  C35  110.25  3.000
 FO4  H86  C36  C35  108.94  3.000
 FO4  C37  C36  C35  112.27  3.000
 FO4  H89  C37  H88  105.91  3.000
 FO4  H89  C37  C38  108.72  3.000
 FO4  H88  C37  C38  109.46  3.000
 FO4  H89  C37  C36  108.86  3.000
 FO4  H88  C37  C36  109.01  3.000
 FO4  C38  C37  C36  114.53  3.000
 FO4  H91  C38  H90  105.77  3.000
 FO4  H91  C38  C39  108.84  3.000
 FO4  H90  C38  C39  108.86  3.000
 FO4  H91  C38  C37  109.02  3.000
 FO4  H90  C38  C37  109.21  3.000
 FO4  C39  C38  C37  114.77  3.000
 FO4  H93  C39  H92  106.12  3.000
 FO4  H93  C39  C40  109.02  3.000
 FO4  H92  C39  C40  109.98  3.000
 FO4  H93  C39  C38  109.99  3.000
 FO4  H92  C39  C38  109.36  3.000
 FO4  C40  C39  C38  112.19  3.000
 FO4  H96  C40  H95  107.45  3.000
 FO4  H96  C40  H94  107.73  3.000
 FO4  H95  C40  H94  107.54  3.000
 FO4  H96  C40  C39  111.26  3.000
 FO4  H95  C40  C39  110.86  3.000
 FO4  H94  C40  C39  111.81  3.000
 FO4  H23  C2   C3   114.27  3.000
 FO4  H23  C2   C1   116.93  3.000
 FO4  C3   C2   C1   120.11  3.000
 FO4  C41  O2   P    125.80  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  Var_01    C3   C2   C1   C     167.89   0.0  2
 FO4  Var_02    C33  C32  C31  C30    -1.49   0.0  2
 FO4  Var_03    C19  C18  C17  O1     60.48  30.0  1
 FO4  Var_04    C4   C3   C2   C1     58.95  30.0  3
 FO4  Var_05    C43  C42  O4   P     151.19  30.0  3
 FO4  Var_06    C16  C41  O2   P    -135.22  30.0  3
 FO4  Var_07    N1   C43  C42  O4    -76.26  30.0  2
 FO4  Var_08    C46  N1   C43  C42  -177.11  30.0  3
 FO4  Var_09    O2   P    O4   C42   -64.51  30.0  3
 FO4  Var_10    C5   C4   C3   C2    170.28  30.0  1
 FO4  Var_11    C6   C5   C4   C3     60.74  30.0  3
 FO4  Var_12    C7   C6   C5   C4    174.15  30.0  3
 FO4  Var_13    C8   C7   C6   C5    178.89  30.0  3
 FO4  Var_14    C9   C8   C7   C6    -69.41  30.0  3
 FO4  Var_15    C10  C9   C8   C7    179.61  30.0  3
 FO4  Var_16    C11  C10  C9   C8    176.36  30.0  3
 FO4  Var_17    C12  C11  C10  C9     59.61  30.0  3
 FO4  Var_18    C13  C12  C11  C10    61.30  30.0  3
 FO4  Var_19    C14  C13  C12  C11   178.66  30.0  3
 FO4  Var_20    C15  C14  C13  C12  -179.11  30.0  1
 FO4  Var_21    C20  C19  C18  C17    72.76  30.0  3
 FO4  Var_22    C21  C20  C19  C18  -166.28  30.0  3
 FO4  Var_23    C22  C21  C20  C19  -174.98  30.0  3
 FO4  Var_24    C23  C22  C21  C20  -164.45  30.0  3
 FO4  Var_25    C24  C23  C22  C21    77.59  30.0  3
 FO4  Var_26    C25  C24  C23  C22  -173.49  30.0  3
 FO4  Var_27    C26  C25  C24  C23  -171.94  30.0  3
 FO4  Var_28    C27  C26  C25  C24   -60.62  30.0  3
 FO4  Var_29    C28  C27  C26  C25   179.67  30.0  2
 FO4  Var_30    C29  C28  C27  C26  -170.58  30.0  3
 FO4  Var_31    C30  C29  C28  C27   -65.75  30.0  2
 FO4  Var_32    C31  C30  C29  C28   177.97  30.0  2
 FO4  Var_33    C32  C31  C30  C29  -121.33  30.0  1
 FO4  Var_34    C34  C33  C32  C31   102.90  30.0  1
 FO4  Var_35    C35  C34  C33  C32   175.32  30.0  3
 FO4  Var_36    C36  C35  C34  C33    68.00  30.0  2
 FO4  Var_37    C37  C36  C35  C34  -172.81  30.0  3
 FO4  Var_38    C38  C37  C36  C35  -170.31  30.0  1
 FO4  Var_39    C39  C38  C37  C36   -59.74  30.0  3
 FO4  Var_40    C40  C39  C38  C37  -179.16  30.0  3
 FO4  Var_41    H9   C46  N1   C43    59.83  30.0  3
 FO4  Var_42    H12  C45  N1   C43   -69.25  30.0  3
 FO4  Var_43    H15  C44  N1   C43    66.05  30.0  3
 FO4  Var_44    H49  C15  C14  C13   179.81  30.0  3
 FO4  Var_45    H94  C40  C39  C38   179.38  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
 FO4  chir_04  P    O5   O3   O2  both

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

