# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 20:20:07 2022
#   Inital geometry file: a 258 line input string
#   Ligand name: (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
#
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
 0V9  0V9  "(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate"  ligand  118  47  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0V9
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
 0V9  C2   C  CH1    0  -0.052  74.4808  54.5472   7.5078
 0V9  C1   C  CH2    0  -0.202  73.9802  55.1520   6.2069
 0V9  N    N  NH2    0  -0.794  74.2899  56.3845   2.6318
 0V9  C3   C  CH2    0  -0.173  75.2855  55.5477   8.3052
 0V9  C4   C  CH2    0  -0.158  72.4369  57.6006   3.7022
 0V9  C5   C  CH2    0  -0.312  73.1194  57.2171   2.4054
 0V9  C11  C  CH2    0  -0.594  71.6813  52.6855   9.0597
 0V9  C12  C  CH2    0  -0.414  70.5951  51.8120   8.4465
 0V9  C13  C  CH2    0  -0.430  69.5149  51.4272   9.4494
 0V9  C14  C  CH2    0  -0.434  68.3799  50.6433   8.7912
 0V9  C15  C  CH2    0  -0.430  67.1929  50.3137   9.7061
 0V9  C16  C  CH2    0  -0.420  66.0626  51.3418   9.6828
 0V9  C17  C  CH2    0  -0.511  66.4992  52.7410  10.1009
 0V9  C18  C  C1     0  -0.180  65.3827  53.7315  10.2079
 0V9  C19  C  C1     0  -0.239  65.4227  54.9855   9.7567
 0V9  C20  C  CH2    0  -0.493  66.5946  55.5994   9.0411
 0V9  C21  C  CH2    0  -0.437  67.7980  55.8893   9.9439
 0V9  C22  C  CH2    0  -0.430  69.0423  56.2382   9.1353
 0V9  C23  C  CH2    0  -0.453  70.3241  56.4163   9.9559
 0V9  C24  C  CH2    0  -0.419  70.6562  57.8503  10.3575
 0V9  C25  C  CH3    0  -0.676  69.5886  58.5498  11.1861
 0V9  C30  C  C      0   0.574  76.3213  55.6282  10.4209
 0V9  C31  C  CH2    0  -0.545  76.5837  54.8588  11.6859
 0V9  C32  C  CH2    0  -0.449  75.4957  55.1681  12.7238
 0V9  C33  C  CH2    0  -0.421  74.1387  54.5512  12.4027
 0V9  C34  C  CH2    0  -0.413  73.0316  55.0704  13.3101
 0V9  C35  C  CH2    0  -0.425  71.7004  54.3592  13.0958
 0V9  C36  C  CH2    0  -0.428  70.5247  55.1078  13.7085
 0V9  C37  C  CH2    0  -0.423  69.1858  54.4031  13.5280
 0V9  C38  C  CH2    0  -0.424  68.0001  55.3051  13.8420
 0V9  C39  C  CH2    0  -0.430  66.6492  54.6092  13.7351
 0V9  C40  C  CH2    0  -0.412  65.4813  55.5864  13.6876
 0V9  C41  C  CH2    0  -0.416  64.1200  54.9021  13.6809
 0V9  C42  C  CH2    0  -0.414  62.9759  55.8385  13.3158
 0V9  C43  C  CH2    0  -0.404  61.6097  55.1665  13.3506
 0V9  C44  C  CH2    0  -0.417  60.4713  56.0910  12.9370
 0V9  C45  C  CH3    0  -0.659  59.1074  55.4178  12.9998
 0V9  O4   O  O      0  -0.451  73.1600  52.2214   7.2265
 0V9  O5   O  O      0  -0.447  76.5401  56.8070  10.2883
 0V9  O2   O  O2     0  -0.463  73.3899  54.1423   8.3418
 0V9  O3   O  O2     0  -0.452  75.7648  54.8818   9.4717
 0V9  O1P  O  OP    -1  -0.785  71.1754  57.7387   6.4421
 0V9  O2P  O  O      0  -0.779  70.9318  55.1323   6.2040
 0V9  O3P  O  O2     0  -0.622  73.2147  56.3066   6.4638
 0V9  O4P  O  O2     0  -0.615  71.8660  56.4580   4.3137
 0V9  P    P  P      0   1.379  71.6560  56.4146   5.9382
 0V9  H1   H  HCH1   0   0.259  75.1103  53.6870   7.2602
 0V9  H2   H  HCH2   0   0.237  73.4245  54.3971   5.6466
 0V9  H3   H  HCH2   0   0.233  74.8511  55.4185   5.5989
 0V9  H4   H  HNH2   0   0.348  74.6632  56.0756   1.7438
 0V9  H5   H  HNH2   0   0.339  75.0203  56.9408   3.0589
 0V9  H7   H  HCH2   0   0.248  76.1211  55.9003   7.6951
 0V9  H8   H  HCH2   0   0.247  74.6782  56.4106   8.5840
 0V9  H9   H  HCH2   0   0.199  73.1663  58.0916   4.3574
 0V9  H10  H  HCH2   0   0.210  71.6582  58.3397   3.4862
 0V9  H11  H  HCH2   0   0.196  73.3390  58.1524   1.8714
 0V9  H12  H  HCH2   0   0.222  72.4142  56.6663   1.7777
 0V9  H13  H  HCH2   0   0.273  72.1224  52.1841   9.9296
 0V9  H14  H  HCH2   0   0.273  71.2586  53.6199   9.4336
 0V9  H15  H  HCH2   0   0.222  70.1380  52.3507   7.6107
 0V9  H16  H  HCH2   0   0.225  71.0367  50.9058   8.0260
 0V9  H17  H  HCH2   0   0.217  69.9546  50.8208  10.2481
 0V9  H18  H  HCH2   0   0.223  69.1351  52.3295   9.9355
 0V9  H19  H  HCH2   0   0.213  68.0202  51.1964   7.9158
 0V9  H20  H  HCH2   0   0.223  68.8014  49.7140   8.3971
 0V9  H21  H  HCH2   0   0.226  66.7728  49.3479   9.4143
 0V9  H22  H  HCH2   0   0.213  67.5475  50.1844  10.7347
 0V9  H23  H  HCH2   0   0.214  65.6352  51.3846   8.6758
 0V9  H24  H  HCH2   0   0.218  65.2571  51.0016  10.3415
 0V9  H25  H  HCH2   0   0.233  67.0038  52.6709  11.0731
 0V9  H26  H  HCH2   0   0.238  67.2524  53.1112   9.4037
 0V9  H27  H  H      0   0.226  64.4871  53.3935  10.7235
 0V9  H28  H  H      0   0.228  64.5579  55.6195   9.9271
 0V9  H29  H  HCH2   0   0.226  66.9238  54.9341   8.2352
 0V9  H30  H  HCH2   0   0.233  66.2833  56.5246   8.5503
 0V9  H31  H  HCH2   0   0.225  67.5488  56.6841  10.6523
 0V9  H32  H  HCH2   0   0.230  68.0185  55.0069  10.5525
 0V9  H33  H  HCH2   0   0.219  69.2021  55.4335   8.4122
 0V9  H34  H  HCH2   0   0.208  68.8601  57.1345   8.5315
 0V9  H35  H  HCH2   0   0.224  70.2727  55.7878  10.8523
 0V9  H36  H  HCH2   0   0.219  71.1706  56.0331   9.3787
 0V9  H37  H  HCH2   0   0.214  71.5971  57.8437  10.9163
 0V9  H38  H  HCH2   0   0.207  70.8504  58.4302   9.4499
 0V9  H39  H  HCH3   0   0.226  69.9213  59.5404  11.4993
 0V9  H40  H  HCH3   0   0.220  68.6627  58.6808  10.6247
 0V9  H41  H  HCH3   0   0.222  69.3488  57.9815  12.0878
 0V9  H42  H  HCH2   0   0.254  76.6264  53.7859  11.4941
 0V9  H43  H  HCH2   0   0.272  77.5548  55.1694  12.0746
 0V9  H44  H  HCH2   0   0.242  75.8360  54.7997  13.6943
 0V9  H45  H  HCH2   0   0.229  75.3998  56.2526  12.8292
 0V9  H46  H  HCH2   0   0.218  73.8514  54.7561  11.3668
 0V9  H47  H  HCH2   0   0.216  74.2131  53.4616  12.4829
 0V9  H48  H  HCH2   0   0.212  73.3320  54.9815  14.3595
 0V9  H49  H  HCH2   0   0.210  72.9031  56.1424  13.1224
 0V9  H50  H  HCH2   0   0.214  71.5219  54.2427  12.0205
 0V9  H51  H  HCH2   0   0.212  71.7556  53.3437  13.5016
 0V9  H52  H  HCH2   0   0.215  70.7059  55.2802  14.7750
 0V9  H53  H  HCH2   0   0.213  70.4698  56.1021  13.2502
 0V9  H54  H  HCH2   0   0.211  69.0960  54.0531  12.4924
 0V9  H55  H  HCH2   0   0.210  69.1542  53.5044  14.1534
 0V9  H56  H  HCH2   0   0.209  68.1118  55.7322  14.8444
 0V9  H57  H  HCH2   0   0.214  68.0213  56.1562  13.1509
 0V9  H58  H  HCH2   0   0.207  66.5244  53.9135  14.5719
 0V9  H59  H  HCH2   0   0.223  66.6243  53.9978  12.8271
 0V9  H60  H  HCH2   0   0.204  65.5832  56.2008  12.7853
 0V9  H61  H  HCH2   0   0.207  65.5397  56.2795  14.5338
 0V9  H62  H  HCH2   0   0.207  63.9309  54.4536  14.6620
 0V9  H63  H  HCH2   0   0.209  64.1383  54.0693  12.9692
 0V9  H64  H  HCH2   0   0.206  63.1556  56.2434  12.3131
 0V9  H65  H  HCH2   0   0.205  62.9745  56.7004  13.9926
 0V9  H66  H  HCH2   0   0.205  61.4176  54.7846  14.3594
 0V9  H67  H  HCH2   0   0.204  61.6199  54.2896  12.6931
 0V9  H68  H  HCH2   0   0.209  60.6545  56.4561  11.9218
 0V9  H69  H  HCH2   0   0.208  60.4720  56.9762  13.5807
 0V9  H70  H  HCH3   0   0.224  58.3098  56.0960  12.6945
 0V9  H71  H  HCH3   0   0.214  59.0676  54.5453  12.3449
 0V9  H72  H  HCH3   0   0.215  58.8823  55.0780  14.0123
 0V9  C10  C  C      0   0.618  72.8027  52.9735   8.0984

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
 0V9  C5   N    single  1.454  0.020  1.454
 0V9  C5   C4   single  1.515  0.020  1.515
 0V9  C4   O4P  single  1.416  0.020  1.416
 0V9  O4P  P    single  1.639  0.020  1.639
 0V9  P    O2P  deloc   1.496  0.020  1.496
 0V9  P    O1P  deloc   1.496  0.020  1.496
 0V9  P    O3P  single  1.648  0.020  1.648
 0V9  O3P  C1   single  1.409  0.020  1.409
 0V9  C1   C2   single  1.519  0.020  1.519
 0V9  C2   O2   single  1.432  0.020  1.432
 0V9  C2   C3   single  1.511  0.020  1.511
 0V9  O2   C10  single  1.330  0.020  1.330
 0V9  C3   O3   single  1.426  0.020  1.426
 0V9  O4   C10  double  1.206  0.020  1.206
 0V9  C10  C11  single  1.505  0.020  1.505
 0V9  O3   C30  single  1.330  0.020  1.330
 0V9  C12  C11  single  1.523  0.020  1.523
 0V9  C12  C13  single  1.523  0.020  1.523
 0V9  C14  C13  single  1.528  0.020  1.528
 0V9  C14  C15  single  1.534  0.020  1.534
 0V9  O5   C30  double  1.206  0.020  1.206
 0V9  C30  C31  single  1.504  0.020  1.504
 0V9  C16  C15  single  1.528  0.020  1.528
 0V9  C16  C17  single  1.524  0.020  1.524
 0V9  C19  C18  double  1.333  0.020  1.333
 0V9  C19  C20  single  1.504  0.020  1.504
 0V9  C18  C17  single  1.496  0.020  1.496
 0V9  C20  C21  single  1.532  0.020  1.532
 0V9  C31  C32  single  1.535  0.020  1.535
 0V9  C45  C44  single  1.522  0.020  1.522
 0V9  C21  C22  single  1.524  0.020  1.524
 0V9  C32  C33  single  1.525  0.020  1.525
 0V9  C33  C34  single  1.523  0.020  1.523
 0V9  C22  C23  single  1.532  0.020  1.532
 0V9  C44  C43  single  1.524  0.020  1.524
 0V9  C43  C42  single  1.523  0.020  1.523
 0V9  C34  C35  single  1.524  0.020  1.524
 0V9  C35  C36  single  1.522  0.020  1.522
 0V9  C23  C24  single  1.526  0.020  1.526
 0V9  C42  C41  single  1.523  0.020  1.523
 0V9  C36  C37  single  1.524  0.020  1.524
 0V9  C24  C25  single  1.522  0.020  1.522
 0V9  C41  C40  single  1.524  0.020  1.524
 0V9  C37  C38  single  1.522  0.020  1.522
 0V9  C40  C39  single  1.524  0.020  1.524
 0V9  C39  C38  single  1.523  0.020  1.523
 0V9  C2   H1   single  0.970  0.020  1.090
 0V9  C1   H2   single  0.970  0.020  1.090
 0V9  C1   H3   single  0.970  0.020  1.090
 0V9  N    H4   single  0.890  0.020  1.040
 0V9  N    H5   single  0.890  0.020  1.040
 0V9  C3   H7   single  0.970  0.020  1.090
 0V9  C3   H8   single  0.970  0.020  1.090
 0V9  C4   H9   single  0.970  0.020  1.090
 0V9  C4   H10  single  0.970  0.020  1.090
 0V9  C5   H11  single  0.970  0.020  1.090
 0V9  C5   H12  single  0.970  0.020  1.090
 0V9  C11  H13  single  0.970  0.020  1.090
 0V9  C11  H14  single  0.970  0.020  1.090
 0V9  C12  H15  single  0.970  0.020  1.090
 0V9  C12  H16  single  0.970  0.020  1.090
 0V9  C13  H17  single  0.970  0.020  1.090
 0V9  C13  H18  single  0.970  0.020  1.090
 0V9  C14  H19  single  0.970  0.020  1.090
 0V9  C14  H20  single  0.970  0.020  1.090
 0V9  C15  H21  single  0.970  0.020  1.090
 0V9  C15  H22  single  0.970  0.020  1.090
 0V9  C16  H23  single  0.970  0.020  1.090
 0V9  C16  H24  single  0.970  0.020  1.090
 0V9  C17  H25  single  0.970  0.020  1.090
 0V9  C17  H26  single  0.970  0.020  1.090
 0V9  C18  H27  single  0.930  0.020  1.080
 0V9  C19  H28  single  0.930  0.020  1.080
 0V9  C20  H29  single  0.970  0.020  1.090
 0V9  C20  H30  single  0.970  0.020  1.090
 0V9  C21  H31  single  0.970  0.020  1.090
 0V9  C21  H32  single  0.970  0.020  1.090
 0V9  C22  H33  single  0.970  0.020  1.090
 0V9  C22  H34  single  0.970  0.020  1.090
 0V9  C23  H35  single  0.970  0.020  1.090
 0V9  C23  H36  single  0.970  0.020  1.090
 0V9  C24  H37  single  0.970  0.020  1.090
 0V9  C24  H38  single  0.970  0.020  1.090
 0V9  C25  H39  single  0.970  0.020  1.090
 0V9  C25  H40  single  0.970  0.020  1.090
 0V9  C25  H41  single  0.970  0.020  1.090
 0V9  C31  H42  single  0.970  0.020  1.090
 0V9  C31  H43  single  0.970  0.020  1.090
 0V9  C32  H44  single  0.970  0.020  1.090
 0V9  C32  H45  single  0.970  0.020  1.090
 0V9  C33  H46  single  0.970  0.020  1.090
 0V9  C33  H47  single  0.970  0.020  1.090
 0V9  C34  H48  single  0.970  0.020  1.090
 0V9  C34  H49  single  0.970  0.020  1.090
 0V9  C35  H50  single  0.970  0.020  1.090
 0V9  C35  H51  single  0.970  0.020  1.090
 0V9  C36  H52  single  0.970  0.020  1.090
 0V9  C36  H53  single  0.970  0.020  1.090
 0V9  C37  H54  single  0.970  0.020  1.090
 0V9  C37  H55  single  0.970  0.020  1.090
 0V9  C38  H56  single  0.970  0.020  1.090
 0V9  C38  H57  single  0.970  0.020  1.090
 0V9  C39  H58  single  0.970  0.020  1.090
 0V9  C39  H59  single  0.970  0.020  1.090
 0V9  C40  H60  single  0.970  0.020  1.090
 0V9  C40  H61  single  0.970  0.020  1.090
 0V9  C41  H62  single  0.970  0.020  1.090
 0V9  C41  H63  single  0.970  0.020  1.090
 0V9  C42  H64  single  0.970  0.020  1.090
 0V9  C42  H65  single  0.970  0.020  1.090
 0V9  C43  H66  single  0.970  0.020  1.090
 0V9  C43  H67  single  0.970  0.020  1.090
 0V9  C44  H68  single  0.970  0.020  1.090
 0V9  C44  H69  single  0.970  0.020  1.090
 0V9  C45  H70  single  0.970  0.020  1.090
 0V9  C45  H71  single  0.970  0.020  1.090
 0V9  C45  H72  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
 0V9  H1   C2   O2   110.35  3.000
 0V9  H1   C2   C3   109.48  3.000
 0V9  O2   C2   C3   106.59  3.000
 0V9  H1   C2   C1   107.98  3.000
 0V9  C3   C2   C1   111.32  3.000
 0V9  O2   C2   C1   111.12  3.000
 0V9  H3   C1   H2   106.74  3.000
 0V9  H3   C1   O3P  109.50  3.000
 0V9  H2   C1   O3P  112.56  3.000
 0V9  H3   C1   C2   108.07  3.000
 0V9  H2   C1   C2   109.38  3.000
 0V9  O3P  C1   C2   110.43  3.000
 0V9  H5   N    H4   105.77  3.000
 0V9  H5   N    C5   109.37  3.000
 0V9  H4   N    C5   109.58  3.000
 0V9  H8   C3   H7   108.23  3.000
 0V9  H8   C3   O3   110.32  3.000
 0V9  H7   C3   O3   110.50  3.000
 0V9  H8   C3   C2   111.22  3.000
 0V9  H7   C3   C2   109.03  3.000
 0V9  O3   C3   C2   107.54  3.000
 0V9  H10  C4   H9   106.78  3.000
 0V9  H10  C4   O4P  110.06  3.000
 0V9  H9   C4   O4P  111.80  3.000
 0V9  H10  C4   C5   108.81  3.000
 0V9  H9   C4   C5   108.98  3.000
 0V9  O4P  C4   C5   110.31  3.000
 0V9  H12  C5   H11  106.18  3.000
 0V9  H12  C5   C4   109.18  3.000
 0V9  H11  C5   C4   106.89  3.000
 0V9  H12  C5   N    108.67  3.000
 0V9  H11  C5   N    113.71  3.000
 0V9  C4   C5   N    111.98  3.000
 0V9  H14  C11  H13  105.99  3.000
 0V9  H14  C11  C12  110.66  3.000
 0V9  H13  C11  C12  110.12  3.000
 0V9  H14  C11  C10  110.09  3.000
 0V9  H13  C11  C10  107.12  3.000
 0V9  C12  C11  C10  112.59  3.000
 0V9  H16  C12  H15  106.45  3.000
 0V9  H16  C12  C13  109.31  3.000
 0V9  H15  C12  C13  109.33  3.000
 0V9  H16  C12  C11  110.03  3.000
 0V9  H15  C12  C11  108.84  3.000
 0V9  C13  C12  C11  112.68  3.000
 0V9  H18  C13  H17  105.80  3.000
 0V9  H18  C13  C14  110.91  3.000
 0V9  H17  C13  C14  109.16  3.000
 0V9  H18  C13  C12  109.31  3.000
 0V9  H17  C13  C12  109.59  3.000
 0V9  C14  C13  C12  111.88  3.000
 0V9  H20  C14  H19  105.51  3.000
 0V9  H20  C14  C15  109.30  3.000
 0V9  H19  C14  C15  109.31  3.000
 0V9  H20  C14  C13  107.74  3.000
 0V9  H19  C14  C13  109.20  3.000
 0V9  C15  C14  C13  115.33  3.000
 0V9  H22  C15  H21  105.71  3.000
 0V9  H22  C15  C16  109.46  3.000
 0V9  H21  C15  C16  107.82  3.000
 0V9  H22  C15  C14  109.56  3.000
 0V9  H21  C15  C14  109.15  3.000
 0V9  C16  C15  C14  114.75  3.000
 0V9  H24  C16  H23  106.16  3.000
 0V9  H24  C16  C17  109.33  3.000
 0V9  H23  C16  C17  109.16  3.000
 0V9  H24  C16  C15  109.03  3.000
 0V9  H23  C16  C15  109.22  3.000
 0V9  C17  C16  C15  113.68  3.000
 0V9  H26  C17  H25  105.68  3.000
 0V9  H26  C17  C18  109.65  3.000
 0V9  H25  C17  C18  108.78  3.000
 0V9  H26  C17  C16  109.51  3.000
 0V9  H25  C17  C16  108.42  3.000
 0V9  C18  C17  C16  114.43  3.000
 0V9  H27  C18  C19  118.52  3.000
 0V9  H27  C18  C17  116.28  3.000
 0V9  C19  C18  C17  125.17  3.000
 0V9  H28  C19  C20  117.19  3.000
 0V9  H28  C19  C18  118.18  3.000
 0V9  C20  C19  C18  124.62  3.000
 0V9  H30  C20  H29  105.63  3.000
 0V9  H30  C20  C21  109.16  3.000
 0V9  H29  C20  C21  108.20  3.000
 0V9  H30  C20  C19  109.72  3.000
 0V9  H29  C20  C19  109.65  3.000
 0V9  C21  C20  C19  114.13  3.000
 0V9  H32  C21  H31  105.77  3.000
 0V9  H32  C21  C22  108.36  3.000
 0V9  H31  C21  C22  111.30  3.000
 0V9  H32  C21  C20  109.48  3.000
 0V9  H31  C21  C20  109.89  3.000
 0V9  C22  C21  C20  111.83  3.000
 0V9  H34  C22  H33  105.18  3.000
 0V9  H34  C22  C23  109.82  3.000
 0V9  H33  C22  C23  108.50  3.000
 0V9  H34  C22  C21  110.10  3.000
 0V9  H33  C22  C21  107.55  3.000
 0V9  C23  C22  C21  115.17  3.000
 0V9  H36  C23  H35  105.48  3.000
 0V9  H36  C23  C24  107.44  3.000
 0V9  H35  C23  C24  109.50  3.000
 0V9  H36  C23  C22  108.91  3.000
 0V9  H35  C23  C22  109.40  3.000
 0V9  C24  C23  C22  115.61  3.000
 0V9  H38  C24  H37  105.91  3.000
 0V9  H38  C24  C25  109.42  3.000
 0V9  H37  C24  C25  109.14  3.000
 0V9  H38  C24  C23  108.56  3.000
 0V9  H37  C24  C23  108.41  3.000
 0V9  C25  C24  C23  115.00  3.000
 0V9  H41  C25  H40  107.52  3.000
 0V9  H41  C25  H39  107.59  3.000
 0V9  H40  C25  H39  107.31  3.000
 0V9  H41  C25  C24  111.37  3.000
 0V9  H40  C25  C24  111.75  3.000
 0V9  H39  C25  C24  111.09  3.000
 0V9  O3   C30  O5   123.09  3.000
 0V9  O5   C30  C31  124.12  3.000
 0V9  O3   C30  C31  112.73  3.000
 0V9  H43  C31  H42  107.93  3.000
 0V9  H43  C31  C32  109.42  3.000
 0V9  H42  C31  C32  110.17  3.000
 0V9  H43  C31  C30  108.02  3.000
 0V9  H42  C31  C30  111.23  3.000
 0V9  C32  C31  C30  110.00  3.000
 0V9  H45  C32  H44  106.03  3.000
 0V9  H45  C32  C33  110.08  3.000
 0V9  H44  C32  C33  109.15  3.000
 0V9  H45  C32  C31  109.09  3.000
 0V9  H44  C32  C31  108.17  3.000
 0V9  C33  C32  C31  114.01  3.000
 0V9  H47  C33  H46  105.87  3.000
 0V9  H47  C33  C34  110.18  3.000
 0V9  H46  C33  C34  108.02  3.000
 0V9  H47  C33  C32  109.06  3.000
 0V9  H46  C33  C32  110.93  3.000
 0V9  C34  C33  C32  112.55  3.000
 0V9  H49  C34  H48  106.01  3.000
 0V9  H49  C34  C35  109.27  3.000
 0V9  H48  C34  C35  109.66  3.000
 0V9  H49  C34  C33  108.46  3.000
 0V9  H48  C34  C33  110.11  3.000
 0V9  C35  C34  C33  113.08  3.000
 0V9  H51  C35  H50  105.85  3.000
 0V9  H51  C35  C36  110.23  3.000
 0V9  H50  C35  C36  108.74  3.000
 0V9  H51  C35  C34  109.67  3.000
 0V9  H50  C35  C34  109.24  3.000
 0V9  C36  C35  C34  112.85  3.000
 0V9  H53  C36  H52  105.81  3.000
 0V9  H53  C36  C37  109.03  3.000
 0V9  H52  C36  C37  109.48  3.000
 0V9  H53  C36  C35  108.45  3.000
 0V9  H52  C36  C35  109.96  3.000
 0V9  C37  C36  C35  113.80  3.000
 0V9  H55  C37  H54  105.96  3.000
 0V9  H55  C37  C38  110.24  3.000
 0V9  H54  C37  C38  108.66  3.000
 0V9  H55  C37  C36  109.70  3.000
 0V9  H54  C37  C36  109.35  3.000
 0V9  C38  C37  C36  112.70  3.000
 0V9  H57  C38  H56  105.79  3.000
 0V9  H57  C38  C39  109.12  3.000
 0V9  H56  C38  C39  109.44  3.000
 0V9  H57  C38  C37  108.35  3.000
 0V9  H56  C38  C37  109.90  3.000
 0V9  C39  C38  C37  113.92  3.000
 0V9  H59  C39  H58  106.04  3.000
 0V9  H59  C39  C40  108.35  3.000
 0V9  H58  C39  C40  110.11  3.000
 0V9  H59  C39  C38  109.48  3.000
 0V9  H58  C39  C38  109.73  3.000
 0V9  C40  C39  C38  112.89  3.000
 0V9  H61  C40  H60  106.03  3.000
 0V9  H61  C40  C41  109.58  3.000
 0V9  H60  C40  C41  109.34  3.000
 0V9  H61  C40  C39  109.93  3.000
 0V9  H60  C40  C39  108.29  3.000
 0V9  C41  C40  C39  113.39  3.000
 0V9  H63  C41  H62  105.88  3.000
 0V9  H63  C41  C42  108.92  3.000
 0V9  H62  C41  C42  109.69  3.000
 0V9  H63  C41  C40  109.22  3.000
 0V9  H62  C41  C40  109.53  3.000
 0V9  C42  C41  C40  113.33  3.000
 0V9  H65  C42  H64  105.94  3.000
 0V9  H65  C42  C43  109.38  3.000
 0V9  H64  C42  C43  109.33  3.000
 0V9  H65  C42  C41  109.67  3.000
 0V9  H64  C42  C41  108.86  3.000
 0V9  C43  C42  C41  113.40  3.000
 0V9  H67  C43  H66  105.97  3.000
 0V9  H67  C43  C44  109.24  3.000
 0V9  H66  C43  C44  109.29  3.000
 0V9  H67  C43  C42  109.33  3.000
 0V9  H66  C43  C42  109.40  3.000
 0V9  C44  C43  C42  113.34  3.000
 0V9  H69  C44  H68  106.00  3.000
 0V9  H69  C44  C45  109.51  3.000
 0V9  H68  C44  C45  109.62  3.000
 0V9  H69  C44  C43  109.31  3.000
 0V9  H68  C44  C43  109.22  3.000
 0V9  C45  C44  C43  112.94  3.000
 0V9  H72  C45  H71  107.46  3.000
 0V9  H72  C45  H70  107.60  3.000
 0V9  H71  C45  H70  107.60  3.000
 0V9  H72  C45  C44  111.15  3.000
 0V9  H71  C45  C44  111.19  3.000
 0V9  H70  C45  C44  111.64  3.000
 0V9  C10  O2   C2   118.57  3.000
 0V9  C30  O3   C3   117.55  3.000
 0V9  P    O3P  C1   120.62  3.000
 0V9  P    O4P  C4   120.08  3.000
 0V9  O4P  P    O3P  101.34  3.000
 0V9  O3P  P    O2P  110.17  3.000
 0V9  O4P  P    O2P  105.12  3.000
 0V9  O3P  P    O1P  104.73  3.000
 0V9  O2P  P    O1P  122.89  3.000
 0V9  O4P  P    O1P  110.59  3.000
 0V9  O2   C10  O4   123.33  3.000
 0V9  O4   C10  C11  124.29  3.000
 0V9  O2   C10  C11  112.35  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
 0V9  Var_01   C20  C19  C18  C17     1.21   0.0  2
 0V9  Var_02   P    O3P  C1   C2   -122.45  30.0  2
 0V9  Var_03   O4   C10  O2   C2      1.60  30.0  3
 0V9  Var_04   C11  C10  O2   C2    179.73  30.0  3
 0V9  Var_05   C30  O3   C3   C2   -169.68  30.0  3
 0V9  Var_06   O4P  P    O3P  C1    -67.07  30.0  1
 0V9  Var_07   O2P  P    O3P  C1     43.85  30.0  1
 0V9  Var_08   O1P  P    O3P  C1    177.87  30.0  1
 0V9  Var_09   O4P  C4   C5   N     -67.37  30.0  3
 0V9  Var_10   O5   C30  O3   C3     -6.64  30.0  3
 0V9  Var_11   C31  C30  O3   C3    170.68  30.0  3
 0V9  Var_12   O2P  P    O4P  C4    175.19  30.0  3
 0V9  Var_13   O1P  P    O4P  C4     40.56  30.0  3
 0V9  Var_14   O3P  P    O4P  C4    -70.08  30.0  3
 0V9  Var_15   P    O4P  C4   C5    153.43  30.0  3
 0V9  Var_16   C13  C12  C11  C10   175.42  30.0  1
 0V9  Var_17   C14  C13  C12  C11   175.56  30.0  3
 0V9  Var_18   O2   C10  C11  C12   150.93  30.0  2
 0V9  Var_19   O4   C10  C11  C12   -30.96  30.0  2
 0V9  Var_20   C15  C14  C13  C12  -175.23  30.0  1
 0V9  Var_21   C16  C15  C14  C13    92.22  30.0  3
 0V9  Var_22   C17  C16  C15  C14   -59.41  30.0  2
 0V9  Var_23   C18  C17  C16  C15  -174.56  30.0  3
 0V9  Var_24   C19  C18  C17  C16  -136.62  30.0  1
 0V9  Var_25   C21  C20  C19  C18   -72.15  30.0  3
 0V9  Var_26   C22  C21  C20  C19   168.35  30.0  3
 0V9  Var_27   C23  C22  C21  C20  -174.61  30.0  3
 0V9  Var_28   C24  C23  C22  C21   -94.87  30.0  3
 0V9  Var_29   C25  C24  C23  C22    58.70  30.0  3
 0V9  Var_30   C33  C32  C31  C30    72.04  30.0  3
 0V9  Var_31   C34  C33  C32  C31  -170.01  30.0  3
 0V9  Var_32   O3   C30  C31  C32  -101.11  30.0  1
 0V9  Var_33   O5   C30  C31  C32    76.18  30.0  1
 0V9  Var_34   C35  C34  C33  C32  -174.12  30.0  3
 0V9  Var_35   C36  C35  C34  C33  -164.43  30.0  3
 0V9  Var_36   C37  C36  C35  C34  -178.98  30.0  3
 0V9  Var_37   C38  C37  C36  C35  -166.26  30.0  3
 0V9  Var_38   C39  C38  C37  C36  -177.23  30.0  3
 0V9  Var_39   C40  C39  C38  C37  -164.85  30.0  1
 0V9  Var_40   C41  C40  C39  C38  -175.89  30.0  2
 0V9  Var_41   C42  C41  C40  C39  -166.81  30.0  1
 0V9  Var_42   C43  C42  C41  C40  -178.22  30.0  2
 0V9  Var_43   C44  C43  C42  C41  -177.94  30.0  1
 0V9  Var_44   C45  C44  C43  C42  -178.94  30.0  1
 0V9  Var_45   H28  C19  C18  C17  -177.81   0.0  2
 0V9  Var_46   H27  C18  C19  C20   179.26   0.0  2
 0V9  Var_47   H9   C4   C5   N      55.72  30.0  3
 0V9  Var_48   H10  C4   C5   N     171.80  30.0  3
 0V9  Var_49   H4   N    C5   C4    174.48  30.0  3
 0V9  Var_50   H5   N    C5   C4    -70.00  30.0  3
 0V9  Var_51   H15  C12  C11  C10   -63.13  30.0  1
 0V9  Var_52   H16  C12  C11  C10    53.16  30.0  1
 0V9  Var_53   H17  C13  C12  C11   -63.21  30.0  3
 0V9  Var_54   H18  C13  C12  C11    52.32  30.0  3
 0V9  Var_55   H19  C14  C13  C12   -51.71  30.0  1
 0V9  Var_56   H20  C14  C13  C12    62.41  30.0  1
 0V9  Var_57   H13  C11  C12  C13    55.95  30.0  3
 0V9  Var_58   H14  C11  C12  C13   -60.90  30.0  3
 0V9  Var_59   H21  C15  C14  C13  -146.67  30.0  3
 0V9  Var_60   H22  C15  C14  C13   -31.36  30.0  3
 0V9  Var_61   H15  C12  C13  C14    54.39  30.0  2
 0V9  Var_62   H16  C12  C13  C14   -61.77  30.0  2
 0V9  Var_63   H23  C16  C15  C14    62.76  30.0  2
 0V9  Var_64   H24  C16  C15  C14   178.35  30.0  2
 0V9  Var_65   H17  C13  C14  C15    63.29  30.0  3
 0V9  Var_66   H18  C13  C14  C15   -52.90  30.0  3
 0V9  Var_67   H25  C17  C16  C15   -52.96  30.0  3
 0V9  Var_68   H26  C17  C16  C15    61.88  30.0  3
 0V9  Var_69   H19  C14  C15  C16   -31.24  30.0  1
 0V9  Var_70   H20  C14  C15  C16  -146.26  30.0  1
 0V9  Var_71   H27  C18  C17  C16    45.29  30.0  1
 0V9  Var_72   H21  C15  C16  C17   178.75  30.0  3
 0V9  Var_73   H22  C15  C16  C17    64.22  30.0  3
 0V9  Var_74   H29  C20  C19  C18    49.41  30.0  3
 0V9  Var_75   H30  C20  C19  C18   164.99  30.0  3
 0V9  Var_76   H23  C16  C17  C18    63.24  30.0  2
 0V9  Var_77   H24  C16  C17  C18   -52.48  30.0  2
 0V9  Var_78   H25  C17  C18  C19   101.97  30.0  3
 0V9  Var_79   H26  C17  C18  C19   -13.14  30.0  3
 0V9  Var_80   H31  C21  C20  C19   -67.51  30.0  3
 0V9  Var_81   H32  C21  C20  C19    48.24  30.0  3
 0V9  Var_82   H33  C22  C21  C20   -53.52  30.0  3
 0V9  Var_83   H34  C22  C21  C20    60.57  30.0  3
 0V9  Var_84   H28  C19  C20  C21   106.88  30.0  1
 0V9  Var_85   H35  C23  C22  C21    29.28  30.0  3
 0V9  Var_86   H36  C23  C22  C21   144.10  30.0  3
 0V9  Var_87   H29  C20  C21  C22    46.00  30.0  2
 0V9  Var_88   H30  C20  C21  C22   -68.48  30.0  2
 0V9  Var_89   H37  C24  C23  C22  -178.84  30.0  3
 0V9  Var_90   H38  C24  C23  C22   -64.22  30.0  3
 0V9  Var_91   H31  C21  C22  C23    62.05  30.0  1
 0V9  Var_92   H32  C21  C22  C23   -53.85  30.0  1
 0V9  Var_93   H39  C25  C24  C23   175.80  30.0  3
 0V9  Var_94   H40  C25  C24  C23   -64.38  30.0  3
 0V9  Var_95   H41  C25  C24  C23    55.89  30.0  3
 0V9  Var_96   H33  C22  C23  C24   144.55  30.0  1
 0V9  Var_97   H34  C22  C23  C24    30.09  30.0  1
 0V9  Var_98   H35  C23  C24  C25   -65.39  30.0  2
 0V9  Var_99   H36  C23  C24  C25  -179.48  30.0  2
 0V9  Var_100  H7   C3   O3   C30    71.42  30.0  2
 0V9  Var_101  H8   C3   O3   C30   -48.22  30.0  2
 0V9  Var_102  H44  C32  C31  C30  -166.35  30.0  3
 0V9  Var_103  H45  C32  C31  C30   -51.45  30.0  3
 0V9  Var_104  H46  C33  C32  C31   -48.84  30.0  3
 0V9  Var_105  H47  C33  C32  C31    67.39  30.0  3
 0V9  Var_106  H48  C34  C33  C32   -51.06  30.0  3
 0V9  Var_107  H49  C34  C33  C32    64.53  30.0  3
 0V9  Var_108  H42  C31  C32  C33   -50.93  30.0  2
 0V9  Var_109  H43  C31  C32  C33  -169.44  30.0  2
 0V9  Var_110  H50  C35  C34  C33   -43.34  30.0  3
 0V9  Var_111  H51  C35  C34  C33    72.26  30.0  3
 0V9  Var_112  H44  C32  C33  C34    68.92  30.0  1
 0V9  Var_113  H45  C32  C33  C34   -47.06  30.0  1
 0V9  Var_114  H52  C36  C35  C34   -55.76  30.0  3
 0V9  Var_115  H53  C36  C35  C34    59.50  30.0  3
 0V9  Var_116  H46  C33  C34  C35    63.06  30.0  1
 0V9  Var_117  H47  C33  C34  C35   -52.15  30.0  1
 0V9  Var_118  H54  C37  C36  C35   -45.29  30.0  3
 0V9  Var_119  H55  C37  C36  C35    70.51  30.0  3
 0V9  Var_120  H48  C34  C35  C36    72.26  30.0  2
 0V9  Var_121  H49  C34  C35  C36   -43.53  30.0  2
 0V9  Var_122  H56  C38  C37  C36   -54.02  30.0  3
 0V9  Var_123  H57  C38  C37  C36    61.13  30.0  3
 0V9  Var_124  H50  C35  C36  C37    59.64  30.0  1
 0V9  Var_125  H51  C35  C36  C37   -55.99  30.0  1
 0V9  Var_126  H58  C39  C38  C37    71.93  30.0  1
 0V9  Var_127  H59  C39  C38  C37   -44.06  30.0  1
 0V9  Var_128  H52  C36  C37  C38    70.25  30.0  1
 0V9  Var_129  H53  C36  C37  C38   -45.07  30.0  1
 0V9  Var_130  H60  C40  C39  C38    62.58  30.0  2
 0V9  Var_131  H61  C40  C39  C38   -52.84  30.0  2
 0V9  Var_132  H62  C41  C40  C39    70.35  30.0  1
 0V9  Var_133  H63  C41  C40  C39   -45.19  30.0  1
 0V9  Var_134  H54  C37  C38  C39    61.41  30.0  2
 0V9  Var_135  H55  C37  C38  C39   -54.29  30.0  2
 0V9  Var_136  H64  C42  C41  C40    59.85  30.0  2
 0V9  Var_137  H65  C42  C41  C40   -55.64  30.0  2
 0V9  Var_138  H56  C38  C39  C40    71.70  30.0  3
 0V9  Var_139  H57  C38  C39  C40   -43.63  30.0  3
 0V9  Var_140  H66  C43  C42  C41    59.82  30.0  1
 0V9  Var_141  H67  C43  C42  C41   -55.82  30.0  1
 0V9  Var_142  H58  C39  C40  C41   -52.87  30.0  3
 0V9  Var_143  H59  C39  C40  C41    62.68  30.0  3
 0V9  Var_144  H68  C44  C43  C42    58.81  30.0  1
 0V9  Var_145  H69  C44  C43  C42   -56.76  30.0  1
 0V9  Var_146  H60  C40  C41  C42   -45.87  30.0  3
 0V9  Var_147  H61  C40  C41  C42    69.95  30.0  3
 0V9  Var_148  H70  C45  C44  C43  -179.68  30.0  3
 0V9  Var_149  H71  C45  C44  C43   -59.50  30.0  3
 0V9  Var_150  H72  C45  C44  C43    60.17  30.0  3
 0V9  Var_151  H62  C41  C42  C43   -55.47  30.0  3
 0V9  Var_152  H63  C41  C42  C43    59.99  30.0  3
 0V9  Var_153  H64  C42  C43  C44   -56.27  30.0  3
 0V9  Var_154  H65  C42  C43  C44    59.32  30.0  3
 0V9  Var_155  H66  C43  C44  C45   -56.63  30.0  3
 0V9  Var_156  H67  C43  C44  C45    58.89  30.0  3
 0V9  Var_157  H13  C11  C10  O4     90.25  30.0  3
 0V9  Var_158  H14  C11  C10  O4   -154.95  30.0  3
 0V9  Var_159  H42  C31  C30  O5   -161.47  30.0  3
 0V9  Var_160  H43  C31  C30  O5    -43.20  30.0  3
 0V9  Var_161  H13  C11  C10  O2    -87.86  30.0  3
 0V9  Var_162  H14  C11  C10  O2     26.94  30.0  3
 0V9  Var_163  H42  C31  C30  O3     21.24  30.0  3
 0V9  Var_164  H43  C31  C30  O3    139.51  30.0  3
 0V9  Var_165  H11  C5   C4   O4P   167.48  30.0  1
 0V9  Var_166  H12  C5   C4   O4P    53.03  30.0  1
 0V9  Var_167  H9   C4   O4P  P      32.00  30.0  1
 0V9  Var_168  H10  C4   O4P  P     -86.49  30.0  1
 0V9  Var_169  H2   C1   O3P  P       0.10  30.0  3
 0V9  Var_170  H3   C1   O3P  P     118.65  30.0  3
 0V9  Var_171  H28  C19  C18  H27     0.23   0.0  2

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
 0V9  chir_01  C2  C1  O2  C3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0V9  plan-1  C11  0.020
 0V9  plan-1  O4   0.020
 0V9  plan-1  O2   0.020
 0V9  plan-1  C10  0.020
 0V9  plan-2  C30  0.020
 0V9  plan-2  C31  0.020
 0V9  plan-2  O5   0.020
 0V9  plan-2  O3   0.020
 0V9  plan-3  C17  0.020
 0V9  plan-3  C18  0.020
 0V9  plan-3  C19  0.020
 0V9  plan-3  C20  0.020
 0V9  plan-3  H27  0.020
 0V9  plan-3  H28  0.020

