# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 13:14:02 2022
#   Inital geometry file: a 204 line input string
#   Ligand name: (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
#
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
 6IY  6IY  "(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate"  ligand  93  38  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6IY
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
 6IY  N    N  NH2    0  -0.803  123.8192  157.0250   97.2449
 6IY  O    O  O      0  -0.443  122.2262  151.7519  105.2810
 6IY  C1   C  CH3    0  -0.674  121.3885  152.3754  113.0346
 6IY  C10  C  CH2    0  -0.188  121.4732  154.6172  101.6874
 6IY  C11  C  CH2    0  -0.146  123.6155  155.0009   98.5653
 6IY  C12  C  CH2    0  -0.317  122.8907  155.9902   97.6722
 6IY  C14  C  CH2    0  -0.566  122.4771  155.7014  106.0308
 6IY  C15  C  CH2    0  -0.419  123.8766  156.1725  105.6204
 6IY  C16  C  CH2    0  -0.428  124.8869  155.8616  106.7191
 6IY  C17  C  CH2    0  -0.422  126.2258  156.5604  106.5253
 6IY  C18  C  CH2    0  -0.428  127.3439  156.0807  107.4509
 6IY  C19  C  CH2    0  -0.431  127.0200  156.1112  108.9509
 6IY  C2   C  CH2    0  -0.414  120.5432  152.0474  111.8126
 6IY  C20  C  CH2    0  -0.430  126.4471  154.8020  109.4896
 6IY  C21  C  CH2    0  -0.413  126.1589  154.8360  110.9867
 6IY  C22  C  CH2    0  -0.431  125.4032  153.6114  111.5008
 6IY  C23  C  CH2    0  -0.426  126.1568  152.2945  111.3394
 6IY  C24  C  CH2    0  -0.427  125.3741  151.0733  111.8165
 6IY  C25  C  CH2    0  -0.421  125.1497  151.0058  113.3225
 6IY  C26  C  CH2    0  -0.409  124.3829  149.7595  113.7479
 6IY  C27  C  CH2    0  -0.417  124.0765  149.7157  115.2392
 6IY  C28  C  CH3    0  -0.659  123.2738  148.4869  115.6435
 6IY  C3   C  CH2    0  -0.419  121.3066  152.2066  110.5046
 6IY  C4   C  CH2    0  -0.408  120.4552  151.9186  109.2759
 6IY  C5   C  CH2    0  -0.427  121.2196  152.0914  107.9710
 6IY  C6   C  CH2    0  -0.577  120.3327  151.8477  106.7569
 6IY  C7   C  C      0   0.600  121.0601  152.0017  105.4480
 6IY  C8   C  CH2    0  -0.201  120.7574  152.7000  103.1852
 6IY  C9   C  CH1    0  -0.029  120.9283  154.2028  103.0394
 6IY  O1   O  O2     0  -0.465  120.2376  152.4205  104.4849
 6IY  O2   O  O2     0  -0.622  122.7661  154.1001  101.4702
 6IY  O3   O  O      0  -0.783  124.4956  152.7211  100.3210
 6IY  O4   O  OP    -1  -0.782  121.9758  151.9814  100.2318
 6IY  O5   O  O2     0  -0.623  122.7154  153.9705   98.9289
 6IY  O6   O  O2     0  -0.463  121.8206  154.6114  104.0768
 6IY  O7   O  O      0  -0.439  120.5426  156.3310  104.7331
 6IY  P    P  P      0   1.368  123.0373  153.0345  100.2390
 6IY  H1   H  HNH2   0   0.350  123.3738  157.6165   96.5561
 6IY  H2   H  HNH2   0   0.340  124.0359  157.6310   98.0265
 6IY  H4   H  HCH3   0   0.225  120.8192  152.2673  113.9586
 6IY  H5   H  HCH3   0   0.229  122.2553  151.7156  113.1021
 6IY  H6   H  HCH3   0   0.215  121.7602  153.4010  112.9931
 6IY  H7   H  HCH2   0   0.238  121.5173  155.7098  101.6475
 6IY  H8   H  HCH2   0   0.222  120.7517  154.3034  100.9263
 6IY  H9   H  HCH2   0   0.204  124.4786  154.5935   98.0290
 6IY  H10  H  HCH2   0   0.197  124.0009  155.5291   99.4462
 6IY  H11  H  HCH2   0   0.196  122.0077  156.3719   98.2034
 6IY  H12  H  HCH2   0   0.221  122.5242  155.4680   96.7849
 6IY  H13  H  HCH2   0   0.258  122.0720  156.3679  106.7922
 6IY  H14  H  HCH2   0   0.265  122.5594  154.7071  106.4794
 6IY  H15  H  HCH2   0   0.234  124.1920  155.6810  104.6972
 6IY  H16  H  HCH2   0   0.231  123.8530  157.2456  105.4120
 6IY  H17  H  HCH2   0   0.220  124.4657  156.1441  107.6893
 6IY  H18  H  HCH2   0   0.217  125.0313  154.7770  106.7567
 6IY  H19  H  HCH2   0   0.215  126.5556  156.4304  105.4893
 6IY  H20  H  HCH2   0   0.211  126.0812  157.6373  106.6616
 6IY  H21  H  HCH2   0   0.210  127.6335  155.0626  107.1686
 6IY  H22  H  HCH2   0   0.223  128.2229  156.7006  107.2568
 6IY  H23  H  HCH2   0   0.218  127.9321  156.3394  109.5109
 6IY  H24  H  HCH2   0   0.211  126.3277  156.9335  109.1645
 6IY  H25  H  HCH2   0   0.210  119.6595  152.6928  111.7953
 6IY  H26  H  HCH2   0   0.210  120.1670  151.0228  111.8895
 6IY  H27  H  HCH2   0   0.217  125.5253  154.5443  108.9606
 6IY  H28  H  HCH2   0   0.213  127.1547  153.9986  109.2634
 6IY  H29  H  HCH2   0   0.205  127.0983  154.9473  111.5395
 6IY  H30  H  HCH2   0   0.213  125.5686  155.7297  111.2136
 6IY  H31  H  HCH2   0   0.206  124.4432  153.5380  110.9758
 6IY  H32  H  HCH2   0   0.220  125.1574  153.7693  112.5547
 6IY  H33  H  HCH2   0   0.222  126.4105  152.1479  110.2862
 6IY  H34  H  HCH2   0   0.203  127.1115  152.3513  111.8747
 6IY  H35  H  HCH2   0   0.214  124.4047  151.0520  111.3048
 6IY  H36  H  HCH2   0   0.215  125.8992  150.1665  111.4996
 6IY  H37  H  HCH2   0   0.209  126.1176  151.0299  113.8354
 6IY  H38  H  HCH2   0   0.211  124.6056  151.8921  113.6643
 6IY  H39  H  HCH2   0   0.204  123.4441  149.7048  113.1849
 6IY  H40  H  HCH2   0   0.210  124.9529  148.8670  113.4665
 6IY  H41  H  HCH2   0   0.209  125.0132  149.7439  115.8046
 6IY  H42  H  HCH2   0   0.208  123.5266  150.6197  115.5201
 6IY  H43  H  HCH3   0   0.224  123.0753  148.4720  116.7158
 6IY  H44  H  HCH3   0   0.214  122.3115  148.4598  115.1291
 6IY  H45  H  HCH3   0   0.214  123.8057  147.5670  115.3937
 6IY  H46  H  HCH2   0   0.217  122.1782  151.5420  110.5094
 6IY  H47  H  HCH2   0   0.208  121.7058  153.2252  110.4410
 6IY  H48  H  HCH2   0   0.212  119.5825  152.5808  109.2778
 6IY  H49  H  HCH2   0   0.213  120.0613  150.8983  109.3340
 6IY  H50  H  HCH2   0   0.225  122.0735  151.4100  107.9548
 6IY  H51  H  HCH2   0   0.232  121.6319  153.1041  107.9265
 6IY  H52  H  HCH2   0   0.258  119.4649  152.5096  106.7760
 6IY  H53  H  HCH2   0   0.276  119.9342  150.8269  106.7882
 6IY  H54  H  HCH2   0   0.258  120.0143  152.3524  102.4684
 6IY  H55  H  HCH2   0   0.249  121.6861  152.1631  103.0040
 6IY  H56  H  HCH1   0   0.257  119.9561  154.6866  103.1672
 6IY  C13  C  C      0   0.579  121.4972  155.6142  104.8939

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
 6IY  N    C12  single  1.454  0.020  1.454
 6IY  C12  C11  single  1.517  0.020  1.517
 6IY  C11  O5   single  1.416  0.020  1.416
 6IY  O5   P    single  1.642  0.020  1.642
 6IY  P    O3   deloc   1.494  0.020  1.494
 6IY  P    O2   single  1.651  0.020  1.651
 6IY  P    O4   deloc   1.495  0.020  1.495
 6IY  O2   C10  single  1.409  0.020  1.409
 6IY  C10  C9   single  1.515  0.020  1.515
 6IY  C9   C8   single  1.519  0.020  1.519
 6IY  C9   O6   single  1.428  0.020  1.428
 6IY  C8   O1   single  1.427  0.020  1.427
 6IY  O6   C13  single  1.333  0.020  1.333
 6IY  O7   C13  double  1.205  0.020  1.205
 6IY  O1   C7   single  1.334  0.020  1.334
 6IY  C13  C14  single  1.503  0.020  1.503
 6IY  O    C7   double  1.204  0.020  1.204
 6IY  C7   C6   single  1.505  0.020  1.505
 6IY  C14  C15  single  1.533  0.020  1.533
 6IY  C15  C16  single  1.525  0.020  1.525
 6IY  C6   C5   single  1.523  0.020  1.523
 6IY  C5   C4   single  1.522  0.020  1.522
 6IY  C16  C17  single  1.523  0.020  1.523
 6IY  C17  C18  single  1.529  0.020  1.529
 6IY  C4   C3   single  1.522  0.020  1.522
 6IY  C18  C19  single  1.535  0.020  1.535
 6IY  C20  C19  single  1.527  0.020  1.527
 6IY  C20  C21  single  1.525  0.020  1.525
 6IY  C22  C23  single  1.526  0.020  1.526
 6IY  C22  C21  single  1.528  0.020  1.528
 6IY  C23  C24  single  1.527  0.020  1.527
 6IY  C3   C2   single  1.523  0.020  1.523
 6IY  C24  C25  single  1.524  0.020  1.524
 6IY  C2   C1   single  1.522  0.020  1.522
 6IY  C25  C26  single  1.524  0.020  1.524
 6IY  C26  C27  single  1.523  0.020  1.523
 6IY  C27  C28  single  1.522  0.020  1.522
 6IY  N    H1   single  0.890  0.020  1.040
 6IY  N    H2   single  0.890  0.020  1.040
 6IY  C1   H4   single  0.970  0.020  1.090
 6IY  C1   H5   single  0.970  0.020  1.090
 6IY  C1   H6   single  0.970  0.020  1.090
 6IY  C10  H7   single  0.970  0.020  1.090
 6IY  C10  H8   single  0.970  0.020  1.090
 6IY  C11  H9   single  0.970  0.020  1.090
 6IY  C11  H10  single  0.970  0.020  1.090
 6IY  C12  H11  single  0.970  0.020  1.090
 6IY  C12  H12  single  0.970  0.020  1.090
 6IY  C14  H13  single  0.970  0.020  1.090
 6IY  C14  H14  single  0.970  0.020  1.090
 6IY  C15  H15  single  0.970  0.020  1.090
 6IY  C15  H16  single  0.970  0.020  1.090
 6IY  C16  H17  single  0.970  0.020  1.090
 6IY  C16  H18  single  0.970  0.020  1.090
 6IY  C17  H19  single  0.970  0.020  1.090
 6IY  C17  H20  single  0.970  0.020  1.090
 6IY  C18  H21  single  0.970  0.020  1.090
 6IY  C18  H22  single  0.970  0.020  1.090
 6IY  C19  H23  single  0.970  0.020  1.090
 6IY  C19  H24  single  0.970  0.020  1.090
 6IY  C2   H25  single  0.970  0.020  1.090
 6IY  C2   H26  single  0.970  0.020  1.090
 6IY  C20  H27  single  0.970  0.020  1.090
 6IY  C20  H28  single  0.970  0.020  1.090
 6IY  C21  H29  single  0.970  0.020  1.090
 6IY  C21  H30  single  0.970  0.020  1.090
 6IY  C22  H31  single  0.970  0.020  1.090
 6IY  C22  H32  single  0.970  0.020  1.090
 6IY  C23  H33  single  0.970  0.020  1.090
 6IY  C23  H34  single  0.970  0.020  1.090
 6IY  C24  H35  single  0.970  0.020  1.090
 6IY  C24  H36  single  0.970  0.020  1.090
 6IY  C25  H37  single  0.970  0.020  1.090
 6IY  C25  H38  single  0.970  0.020  1.090
 6IY  C26  H39  single  0.970  0.020  1.090
 6IY  C26  H40  single  0.970  0.020  1.090
 6IY  C27  H41  single  0.970  0.020  1.090
 6IY  C27  H42  single  0.970  0.020  1.090
 6IY  C28  H43  single  0.970  0.020  1.090
 6IY  C28  H44  single  0.970  0.020  1.090
 6IY  C28  H45  single  0.970  0.020  1.090
 6IY  C3   H46  single  0.970  0.020  1.090
 6IY  C3   H47  single  0.970  0.020  1.090
 6IY  C4   H48  single  0.970  0.020  1.090
 6IY  C4   H49  single  0.970  0.020  1.090
 6IY  C5   H50  single  0.970  0.020  1.090
 6IY  C5   H51  single  0.970  0.020  1.090
 6IY  C6   H52  single  0.970  0.020  1.090
 6IY  C6   H53  single  0.970  0.020  1.090
 6IY  C8   H54  single  0.970  0.020  1.090
 6IY  C8   H55  single  0.970  0.020  1.090
 6IY  C9   H56  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
 6IY  H2   N    H1   105.66  3.000
 6IY  H2   N    C12  109.61  3.000
 6IY  H1   N    C12  109.58  3.000
 6IY  H6   C1   H5   107.45  3.000
 6IY  H6   C1   H4   107.64  3.000
 6IY  H5   C1   H4   107.59  3.000
 6IY  H6   C1   C2   111.17  3.000
 6IY  H5   C1   C2   111.13  3.000
 6IY  H4   C1   C2   111.66  3.000
 6IY  H8   C10  H7   106.71  3.000
 6IY  H8   C10  O2   113.10  3.000
 6IY  H7   C10  O2   108.89  3.000
 6IY  H8   C10  C9   107.75  3.000
 6IY  H7   C10  C9   108.67  3.000
 6IY  O2   C10  C9   111.53  3.000
 6IY  H10  C11  H9   107.20  3.000
 6IY  H10  C11  O5   111.57  3.000
 6IY  H9   C11  O5   110.87  3.000
 6IY  H10  C11  C12  109.06  3.000
 6IY  H9   C11  C12  109.32  3.000
 6IY  O5   C11  C12  108.79  3.000
 6IY  H12  C12  H11  106.80  3.000
 6IY  H12  C12  C11  109.06  3.000
 6IY  H11  C12  C11  109.02  3.000
 6IY  H12  C12  N    108.39  3.000
 6IY  H11  C12  N    114.07  3.000
 6IY  C11  C12  N    109.39  3.000
 6IY  H14  C14  H13  107.30  3.000
 6IY  H14  C14  C15  108.69  3.000
 6IY  H13  C14  C15  109.78  3.000
 6IY  H14  C14  C13  107.85  3.000
 6IY  H13  C14  C13  108.75  3.000
 6IY  C15  C14  C13  114.24  3.000
 6IY  H16  C15  H15  106.66  3.000
 6IY  H16  C15  C16  110.60  3.000
 6IY  H15  C15  C16  109.02  3.000
 6IY  H16  C15  C14  109.45  3.000
 6IY  H15  C15  C14  110.59  3.000
 6IY  C16  C15  C14  110.45  3.000
 6IY  H18  C16  H17  106.02  3.000
 6IY  H18  C16  C17  110.06  3.000
 6IY  H17  C16  C17  109.43  3.000
 6IY  H18  C16  C15  108.31  3.000
 6IY  H17  C16  C15  109.34  3.000
 6IY  C17  C16  C15  113.41  3.000
 6IY  H20  C17  H19  105.92  3.000
 6IY  H20  C17  C18  109.26  3.000
 6IY  H19  C17  C18  108.38  3.000
 6IY  H20  C17  C16  108.62  3.000
 6IY  H19  C17  C16  109.31  3.000
 6IY  C18  C17  C16  114.97  3.000
 6IY  H22  C18  H21  105.60  3.000
 6IY  H22  C18  C19  109.39  3.000
 6IY  H21  C18  C19  109.03  3.000
 6IY  H22  C18  C17  107.62  3.000
 6IY  H21  C18  C17  109.21  3.000
 6IY  C19  C18  C17  115.53  3.000
 6IY  H24  C19  H23  105.68  3.000
 6IY  H24  C19  C20  109.72  3.000
 6IY  H23  C19  C20  108.11  3.000
 6IY  H24  C19  C18  109.80  3.000
 6IY  H23  C19  C18  109.17  3.000
 6IY  C20  C19  C18  114.01  3.000
 6IY  H26  C2   H25  106.00  3.000
 6IY  H26  C2   C3   109.30  3.000
 6IY  H25  C2   C3   109.24  3.000
 6IY  H26  C2   C1   109.66  3.000
 6IY  H25  C2   C1   109.52  3.000
 6IY  C3   C2   C1   112.88  3.000
 6IY  H28  C20  H27  105.78  3.000
 6IY  H28  C20  C21  109.97  3.000
 6IY  H27  C20  C21  108.71  3.000
 6IY  H28  C20  C19  108.30  3.000
 6IY  H27  C20  C19  110.34  3.000
 6IY  C21  C20  C19  113.46  3.000
 6IY  H30  C21  H29  105.95  3.000
 6IY  H30  C21  C22  108.53  3.000
 6IY  H29  C21  C22  109.61  3.000
 6IY  H30  C21  C20  108.88  3.000
 6IY  H29  C21  C20  109.61  3.000
 6IY  C22  C21  C20  113.95  3.000
 6IY  H32  C22  H31  105.91  3.000
 6IY  H32  C22  C23  109.73  3.000
 6IY  H31  C22  C23  108.90  3.000
 6IY  H32  C22  C21  108.65  3.000
 6IY  H31  C22  C21  109.00  3.000
 6IY  C23  C22  C21  114.32  3.000
 6IY  H34  C23  H33  105.98  3.000
 6IY  H34  C23  C24  109.59  3.000
 6IY  H33  C23  C24  108.23  3.000
 6IY  H34  C23  C22  109.50  3.000
 6IY  H33  C23  C22  109.40  3.000
 6IY  C24  C23  C22  113.83  3.000
 6IY  H36  C24  H35  105.84  3.000
 6IY  H36  C24  C25  108.66  3.000
 6IY  H35  C24  C25  109.28  3.000
 6IY  H36  C24  C23  109.03  3.000
 6IY  H35  C24  C23  108.84  3.000
 6IY  C25  C24  C23  114.81  3.000
 6IY  H38  C25  H37  105.96  3.000
 6IY  H38  C25  C26  108.96  3.000
 6IY  H37  C25  C26  109.38  3.000
 6IY  H38  C25  C24  110.23  3.000
 6IY  H37  C25  C24  109.36  3.000
 6IY  C26  C25  C24  112.71  3.000
 6IY  H40  C26  H39  105.85  3.000
 6IY  H40  C26  C27  109.43  3.000
 6IY  H39  C26  C27  109.22  3.000
 6IY  H40  C26  C25  109.44  3.000
 6IY  H39  C26  C25  109.17  3.000
 6IY  C27  C26  C25  113.45  3.000
 6IY  H42  C27  H41  106.03  3.000
 6IY  H42  C27  C28  109.48  3.000
 6IY  H41  C27  C28  109.56  3.000
 6IY  H42  C27  C26  109.18  3.000
 6IY  H41  C27  C26  109.44  3.000
 6IY  C28  C27  C26  112.91  3.000
 6IY  H45  C28  H44  107.50  3.000
 6IY  H45  C28  H43  107.59  3.000
 6IY  H44  C28  H43  107.61  3.000
 6IY  H45  C28  C27  111.25  3.000
 6IY  H44  C28  C27  111.08  3.000
 6IY  H43  C28  C27  111.60  3.000
 6IY  H47  C3   H46  105.91  3.000
 6IY  H47  C3   C4   109.43  3.000
 6IY  H46  C3   C4   109.49  3.000
 6IY  H47  C3   C2   109.24  3.000
 6IY  H46  C3   C2   109.36  3.000
 6IY  C4   C3   C2   113.15  3.000
 6IY  H49  C4   H48  106.05  3.000
 6IY  H49  C4   C5   109.38  3.000
 6IY  H48  C4   C5   109.45  3.000
 6IY  H49  C4   C3   109.54  3.000
 6IY  H48  C4   C3   109.26  3.000
 6IY  C5   C4   C3   112.93  3.000
 6IY  H51  C5   H50  106.38  3.000
 6IY  H51  C5   C6   109.57  3.000
 6IY  H50  C5   C6   110.09  3.000
 6IY  H51  C5   C4   109.22  3.000
 6IY  H50  C5   C4   109.54  3.000
 6IY  C6   C5   C4   111.89  3.000
 6IY  H53  C6   H52  105.97  3.000
 6IY  H53  C6   C7   107.20  3.000
 6IY  H52  C6   C7   109.71  3.000
 6IY  H53  C6   C5   109.75  3.000
 6IY  H52  C6   C5   110.61  3.000
 6IY  C7   C6   C5   113.29  3.000
 6IY  O1   C7   C6   111.22  3.000
 6IY  C6   C7   O    124.56  3.000
 6IY  O1   C7   O    124.20  3.000
 6IY  H55  C8   H54  108.37  3.000
 6IY  H55  C8   O1   111.46  3.000
 6IY  H54  C8   O1   106.75  3.000
 6IY  H55  C8   C9   112.10  3.000
 6IY  H54  C8   C9   109.22  3.000
 6IY  O1   C8   C9   108.78  3.000
 6IY  H56  C9   O6   110.12  3.000
 6IY  H56  C9   C8   109.05  3.000
 6IY  O6   C9   C8   106.47  3.000
 6IY  H56  C9   C10  107.64  3.000
 6IY  O6   C9   C10  110.19  3.000
 6IY  C8   C9   C10  113.36  3.000
 6IY  C8   O1   C7   119.63  3.000
 6IY  P    O2   C10  120.17  3.000
 6IY  P    O5   C11  119.68  3.000
 6IY  C9   O6   C13  120.59  3.000
 6IY  O5   P    O4   104.98  3.000
 6IY  O4   P    O3   123.06  3.000
 6IY  O5   P    O3   110.78  3.000
 6IY  O4   P    O2   109.97  3.000
 6IY  O3   P    O2   104.76  3.000
 6IY  O5   P    O2   101.24  3.000
 6IY  O7   C13  O6   123.91  3.000
 6IY  O7   C13  C14  125.66  3.000
 6IY  O6   C13  C14  110.42  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
 6IY  Var_01   O5   C11  C12  N    -177.63  30.0  3
 6IY  Var_02   C8   O1   C7   O      -5.09  30.0  1
 6IY  Var_03   C5   C6   C7   O      31.58  30.0  3
 6IY  Var_04   C4   C3   C2   C1   -178.35  30.0  1
 6IY  Var_05   O5   P    O2   C10    64.58  30.0  1
 6IY  Var_06   O3   P    O2   C10   179.82  30.0  1
 6IY  Var_07   O4   P    O2   C10   -46.06  30.0  1
 6IY  Var_08   O3   P    O5   C11   -39.18  30.0  3
 6IY  Var_09   O2   P    O5   C11    71.51  30.0  3
 6IY  Var_10   O4   P    O5   C11  -174.06  30.0  3
 6IY  Var_11   P    O5   C11  C12  -160.56  30.0  3
 6IY  Var_12   C16  C15  C14  C13  -164.07  30.0  3
 6IY  Var_13   C9   O6   C13  C14   170.47  30.0  2
 6IY  Var_14   C17  C16  C15  C14  -167.44  30.0  3
 6IY  Var_15   O6   C13  C14  C15    69.62  30.0  2
 6IY  Var_16   O7   C13  C14  C15  -111.01  30.0  2
 6IY  Var_17   C18  C17  C16  C15  -169.22  30.0  3
 6IY  Var_18   C19  C18  C17  C16   -53.83  30.0  3
 6IY  Var_19   C20  C19  C18  C17    92.29  30.0  3
 6IY  Var_20   C21  C20  C19  C18   178.71  30.0  2
 6IY  Var_21   C22  C21  C20  C19   171.69  30.0  3
 6IY  Var_22   C5   C4   C3   C2    179.48  30.0  1
 6IY  Var_23   C23  C22  C21  C20    62.58  30.0  2
 6IY  Var_24   C24  C23  C22  C21  -178.19  30.0  3
 6IY  Var_25   C25  C24  C23  C22   -68.19  30.0  3
 6IY  Var_26   C26  C25  C24  C23  -179.14  30.0  3
 6IY  Var_27   C27  C26  C25  C24  -176.55  30.0  3
 6IY  Var_28   C28  C27  C26  C25   178.25  30.0  3
 6IY  Var_29   C6   C5   C4   C3   -177.90  30.0  1
 6IY  Var_30   C7   C6   C5   C4   -179.63  30.0  2
 6IY  Var_31   O1   C7   C6   C5   -149.95  30.0  1
 6IY  Var_32   C8   O1   C7   C6    176.44  30.0  1
 6IY  Var_33   C9   C8   O1   C7   -100.59  30.0  2
 6IY  Var_34   P    O2   C10  C9    116.87  30.0  2
 6IY  Var_35   O7   C13  O6   C9     -8.91  30.0  3
 6IY  Var_36   H9   C11  C12  N     -56.43  30.0  3
 6IY  Var_37   H10  C11  C12  N      60.48  30.0  3
 6IY  Var_38   H52  C6   C7   O     155.73  30.0  3
 6IY  Var_39   H53  C6   C7   O     -89.64  30.0  3
 6IY  Var_40   H46  C3   C2   C1     59.32  30.0  1
 6IY  Var_41   H47  C3   C2   C1    -56.17  30.0  1
 6IY  Var_42   H1   N    C12  C11   172.70  30.0  3
 6IY  Var_43   H2   N    C12  C11   -71.78  30.0  3
 6IY  Var_44   H15  C15  C14  C13   -43.30  30.0  3
 6IY  Var_45   H16  C15  C14  C13    73.93  30.0  3
 6IY  Var_46   H17  C16  C15  C14   -45.02  30.0  3
 6IY  Var_47   H18  C16  C15  C14    70.08  30.0  3
 6IY  Var_48   H19  C17  C16  C15   -47.11  30.0  3
 6IY  Var_49   H20  C17  C16  C15    68.03  30.0  3
 6IY  Var_50   H13  C14  C15  C16    73.49  30.0  1
 6IY  Var_51   H14  C14  C15  C16   -43.60  30.0  1
 6IY  Var_52   H21  C18  C17  C16    69.47  30.0  3
 6IY  Var_53   H22  C18  C17  C16  -176.36  30.0  3
 6IY  Var_54   H15  C15  C16  C17    70.86  30.0  2
 6IY  Var_55   H16  C15  C16  C17   -46.11  30.0  2
 6IY  Var_56   H23  C19  C18  C17  -146.71  30.0  3
 6IY  Var_57   H24  C19  C18  C17   -31.29  30.0  3
 6IY  Var_58   H17  C16  C17  C18    68.41  30.0  1
 6IY  Var_59   H18  C16  C17  C18   -47.71  30.0  1
 6IY  Var_60   H27  C20  C19  C18   -59.02  30.0  2
 6IY  Var_61   H28  C20  C19  C18    56.33  30.0  2
 6IY  Var_62   H19  C17  C18  C19  -176.45  30.0  1
 6IY  Var_63   H20  C17  C18  C19    68.57  30.0  1
 6IY  Var_64   H29  C21  C20  C19   -65.06  30.0  3
 6IY  Var_65   H30  C21  C20  C19    50.41  30.0  3
 6IY  Var_66   H48  C4   C3   C2     57.43  30.0  1
 6IY  Var_67   H49  C4   C3   C2    -58.35  30.0  1
 6IY  Var_68   H21  C18  C19  C20   -31.11  30.0  1
 6IY  Var_69   H22  C18  C19  C20  -146.13  30.0  1
 6IY  Var_70   H31  C22  C21  C20   -59.53  30.0  2
 6IY  Var_71   H32  C22  C21  C20  -174.51  30.0  2
 6IY  Var_72   H23  C19  C20  C21    57.12  30.0  3
 6IY  Var_73   H24  C19  C20  C21   -57.67  30.0  3
 6IY  Var_74   H33  C23  C22  C21   -56.99  30.0  3
 6IY  Var_75   H34  C23  C22  C21    58.76  30.0  3
 6IY  Var_76   H35  C24  C23  C22    54.64  30.0  3
 6IY  Var_77   H36  C24  C23  C22   169.65  30.0  3
 6IY  Var_78   H27  C20  C21  C22    48.53  30.0  2
 6IY  Var_79   H28  C20  C21  C22   -66.85  30.0  2
 6IY  Var_80   H29  C21  C22  C23   -60.66  30.0  3
 6IY  Var_81   H30  C21  C22  C23  -175.94  30.0  3
 6IY  Var_82   H37  C25  C24  C23   -57.25  30.0  3
 6IY  Var_83   H38  C25  C24  C23    58.87  30.0  3
 6IY  Var_84   H31  C22  C23  C24   -56.03  30.0  2
 6IY  Var_85   H32  C22  C23  C24    59.48  30.0  2
 6IY  Var_86   H39  C26  C25  C24   -54.50  30.0  3
 6IY  Var_87   H40  C26  C25  C24    60.92  30.0  3
 6IY  Var_88   H33  C23  C24  C25   169.96  30.0  1
 6IY  Var_89   H34  C23  C24  C25    54.81  30.0  1
 6IY  Var_90   H41  C27  C26  C25   -59.43  30.0  3
 6IY  Var_91   H42  C27  C26  C25    56.22  30.0  3
 6IY  Var_92   H35  C24  C25  C26    58.27  30.0  2
 6IY  Var_93   H36  C24  C25  C26   -56.78  30.0  2
 6IY  Var_94   H43  C28  C27  C26   179.42  30.0  3
 6IY  Var_95   H44  C28  C27  C26   -60.48  30.0  3
 6IY  Var_96   H45  C28  C27  C26    59.24  30.0  3
 6IY  Var_97   H37  C25  C26  C27    61.57  30.0  1
 6IY  Var_98   H38  C25  C26  C27   -53.85  30.0  1
 6IY  Var_99   H39  C26  C27  C28    56.22  30.0  1
 6IY  Var_100  H40  C26  C27  C28   -59.22  30.0  1
 6IY  Var_101  H50  C5   C4   C3     59.73  30.0  1
 6IY  Var_102  H51  C5   C4   C3    -56.41  30.0  1
 6IY  Var_103  H4   C1   C2   C3    179.27  30.0  3
 6IY  Var_104  H5   C1   C2   C3    -60.59  30.0  3
 6IY  Var_105  H6   C1   C2   C3     59.04  30.0  3
 6IY  Var_106  H52  C6   C5   C4     56.72  30.0  2
 6IY  Var_107  H53  C6   C5   C4    -59.85  30.0  2
 6IY  Var_108  H25  C2   C3   C4    -56.24  30.0  3
 6IY  Var_109  H26  C2   C3   C4     59.33  30.0  3
 6IY  Var_110  H46  C3   C4   C5    -58.26  30.0  3
 6IY  Var_111  H47  C3   C4   C5     57.41  30.0  3
 6IY  Var_112  H48  C4   C5   C6    -55.95  30.0  3
 6IY  Var_113  H49  C4   C5   C6     59.84  30.0  3
 6IY  Var_114  H54  C8   O1   C7    141.67  30.0  2
 6IY  Var_115  H55  C8   O1   C7     23.51  30.0  2
 6IY  Var_116  H50  C5   C6   C7    -57.58  30.0  3
 6IY  Var_117  H51  C5   C6   C7     59.09  30.0  3
 6IY  Var_118  H52  C6   C7   O1    -25.81  30.0  3
 6IY  Var_119  H53  C6   C7   O1     88.82  30.0  3
 6IY  Var_120  H11  C12  C11  O5     57.03  30.0  2
 6IY  Var_121  H12  C12  C11  O5    -59.23  30.0  2
 6IY  Var_122  H13  C14  C13  O6   -167.37  30.0  3
 6IY  Var_123  H14  C14  C13  O6    -51.32  30.0  3
 6IY  Var_124  H13  C14  C13  O7     11.99  30.0  3
 6IY  Var_125  H14  C14  C13  O7    128.04  30.0  3
 6IY  Var_126  H9   C11  O5   P      79.19  30.0  1
 6IY  Var_127  H10  C11  O5   P     -40.21  30.0  1
 6IY  Var_128  H7   C10  O2   P    -123.22  30.0  3
 6IY  Var_129  H8   C10  O2   P      -4.77  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
 6IY  chir_01  C9  C10  C8  O6  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
 6IY  plan-1  C14  0.020
 6IY  plan-1  O6   0.020
 6IY  plan-1  O7   0.020
 6IY  plan-1  C13  0.020
 6IY  plan-2  O    0.020
 6IY  plan-2  C6   0.020
 6IY  plan-2  C7   0.020
 6IY  plan-2  O1   0.020

