# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 21:48:33 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: (4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-7-(propanoyloxy)-3,5,9-trioxa-4lambda~5~-phosphaheptacos-18-en-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
#
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
 7Q9  7Q9  "[(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate"  ligand  96  39  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7Q9
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
 7Q9  C1    C  CH2   0  -0.219  29.2763  12.9339  19.2938
 7Q9  C2    C  CH1   0  -0.046  28.6039  13.6968  18.1713
 7Q9  C3    C  CH2   0  -0.202  29.3703  14.9346  17.7246
 7Q9  N     N  NT    1  -0.380  32.3950  10.3438  14.1541
 7Q9  C11   C  CH2   0  -0.229  32.3454  12.2054  15.9445
 7Q9  O11   O  O2    0  -0.574  30.6250  12.5604  19.0213
 7Q9  C12   C  CH2   0  -0.344  33.0615  11.0306  15.3180
 7Q9  O12   O  O2    0  -0.580  31.1432  11.8581  16.6202
 7Q9  C13   C  CH3   0  -0.556  32.0659  11.3071  13.0671
 7Q9  O13   O  O     0  -0.683  32.4330  10.8461  18.6292
 7Q9  C14   C  CH3   0  -0.553  31.1550   9.6212  14.5642
 7Q9  O14   O  OH1   0  -0.731  29.9287  10.3050  18.0038
 7Q9  C15   C  CH3   0  -0.546  33.3693   9.3416  13.6278
 7Q9  O21   O  O2    0  -0.471  28.4394  12.8934  17.0074
 7Q9  C22   C  CH2   0  -0.587  27.3200  11.5067  15.4910
 7Q9  O22   O  O     0  -0.435  26.4456  12.1138  17.6555
 7Q9  C23   C  CH3   0  -0.665  25.9619  10.9619  15.0887
 7Q9  C31   C  C     0   0.605  28.9319  15.2820  15.4088
 7Q9  O31   O  O2    0  -0.468  28.6210  15.5499  16.6842
 7Q9  C32   C  CH2   0  -0.590  27.7517  15.5344  14.5126
 7Q9  O32   O  O     0  -0.431  30.0095  14.8845  15.0518
 7Q9  C33   C  CH2   0  -0.434  28.0146  15.2605  13.0387
 7Q9  C34   C  CH2   0  -0.423  26.7298  15.1525  12.2204
 7Q9  C35   C  CH2   0  -0.421  25.9099  13.9070  12.5380
 7Q9  C36   C  CH2   0  -0.408  24.6769  13.7533  11.6575
 7Q9  C37   C  CH2   0  -0.412  23.8906  12.4886  11.9751
 7Q9  C38   C  CH2   0  -0.499  22.6746  12.2606  11.0724
 7Q9  C39   C  C1    0  -0.220  21.6561  13.3601  11.1562
 7Q9  C310  C  C1    0  -0.215  20.5871  13.3787  11.9517
 7Q9  C311  C  CH2   0  -0.500  20.1784  12.2989  12.9088
 7Q9  C312  C  CH2   0  -0.406  19.0482  11.4097  12.3792
 7Q9  C313  C  CH2   0  -0.421  17.7444  12.1518  12.1158
 7Q9  C314  C  CH2   0  -0.418  16.6259  11.2206  11.6615
 7Q9  C315  C  CH2   0  -0.419  15.3104  11.9277  11.3479
 7Q9  C316  C  CH2   0  -0.410  14.6493  12.5820  12.5554
 7Q9  C317  C  CH2   0  -0.415  13.2963  13.2043  12.2319
 7Q9  C318  C  CH3   0  -0.659  12.6493  13.8700  13.4382
 7Q9  H1    H  HCH2  0   0.273  29.3195  13.5812  20.1702
 7Q9  H2    H  HCH2  0   0.267  28.6775  12.0621  19.5648
 7Q9  H3    H  HCH1  0   0.276  27.6272  14.0074  18.5557
 7Q9  H4    H  HCH2  0   0.256  30.3846  14.7004  17.4028
 7Q9  H5    H  HCH2  0   0.269  29.4271  15.6435  18.5507
 7Q9  H6    H  HCH2  0   0.282  33.0678  12.6674  16.6212
 7Q9  H7    H  HCH2  0   0.286  32.0767  12.9630  15.2109
 7Q9  H8    H  HCH2  0   0.315  33.2647  10.2596  16.0605
 7Q9  H9    H  HCH2  0   0.315  34.0177  11.4001  14.9445
 7Q9  H10   H  HCH3  0   0.297  31.2885  11.9900  13.3965
 7Q9  H11   H  HCH3  0   0.298  32.9607  11.8622  12.7952
 7Q9  H12   H  HCH3  0   0.301  31.7053  10.7470  12.2085
 7Q9  H13   H  HCH3  0   0.293  31.3872   8.9551  15.3913
 7Q9  H14   H  HCH3  0   0.303  30.3925  10.3333  14.8560
 7Q9  H15   H  HCH3  0   0.294  30.8028   9.0424  13.7144
 7Q9  H16   H  HOH1  0   0.504  29.7723   9.7586  18.7872
 7Q9  H17   H  HCH3  0   0.297  33.6241   8.6454  14.4225
 7Q9  H18   H  HCH3  0   0.297  32.9129   8.8052  12.8000
 7Q9  H19   H  HCH3  0   0.297  34.2621   9.8577  13.2854
 7Q9  H20   H  HCH2  0   0.283  28.0564  10.6978  15.5339
 7Q9  H21   H  HCH2  0   0.271  27.6973  12.2065  14.7415
 7Q9  H22   H  HCH3  0   0.239  26.0263  10.5018  14.1034
 7Q9  H23   H  HCH3  0   0.234  25.6050  10.2052  15.7860
 7Q9  H24   H  HCH3  0   0.234  25.2119  11.7505  15.0317
 7Q9  H25   H  HCH2  0   0.280  27.4036  16.5611  14.6623
 7Q9  H26   H  HCH2  0   0.274  26.9424  14.9013  14.8897
 7Q9  H27   H  HCH2  0   0.225  28.5799  14.3312  12.9289
 7Q9  H28   H  HCH2  0   0.236  28.6459  16.0524  12.6293
 7Q9  H29   H  HCH2  0   0.223  26.9932  15.1392  11.1589
 7Q9  H30   H  HCH2  0   0.212  26.1140  16.0465  12.3675
 7Q9  H31   H  HCH2  0   0.215  25.5924  13.9174  13.5858
 7Q9  H32   H  HCH2  0   0.209  26.5456  13.0208  12.4266
 7Q9  H33   H  HCH2  0   0.206  24.9798  13.7381  10.6045
 7Q9  H34   H  HCH2  0   0.213  24.0352  14.6321  11.7773
 7Q9  H35   H  HCH2  0   0.214  23.5582  12.5183  13.0181
 7Q9  H36   H  HCH2  0   0.216  24.5558  11.6232  11.8902
 7Q9  H37   H  HCH2  0   0.236  22.2223  11.3000  11.3284
 7Q9  H38   H  HCH2  0   0.229  23.0164  12.1698  10.0370
 7Q9  H39   H  H     0   0.228  21.8269  14.2218  10.5178
 7Q9  H40   H  H     0   0.228  19.9369  14.2475  11.9037
 7Q9  H41   H  HCH2  0   0.228  19.8519  12.7601  13.8465
 7Q9  H42   H  HCH2  0   0.236  21.0338  11.6691  13.1626
 7Q9  H43   H  HCH2  0   0.211  19.3822  10.9161  11.4609
 7Q9  H44   H  HCH2  0   0.216  18.8634  10.6129  13.1067
 7Q9  H45   H  HCH2  0   0.212  17.4471  12.6792  13.0278
 7Q9  H46   H  HCH2  0   0.211  17.8982  12.9226  11.3536
 7Q9  H47   H  HCH2  0   0.215  16.9595  10.6785  10.7709
 7Q9  H48   H  HCH2  0   0.205  16.4534  10.4604  12.4315
 7Q9  H49   H  HCH2  0   0.205  15.4800  12.6837  10.5731
 7Q9  H50   H  HCH2  0   0.214  14.6137  11.2032  10.9141
 7Q9  H51   H  HCH2  0   0.203  14.5232  11.8352  13.3477
 7Q9  H52   H  HCH2  0   0.211  15.3040  13.3546  12.9704
 7Q9  H53   H  HCH2  0   0.209  13.4195  13.9374  11.4288
 7Q9  H54   H  HCH2  0   0.209  12.6287  12.4325  11.8367
 7Q9  H55   H  HCH3  0   0.224  11.6816  14.3059  13.1874
 7Q9  H56   H  HCH3  0   0.214  12.4891  13.1513  14.2442
 7Q9  H57   H  HCH3  0   0.214  13.2795  14.6693  13.8326
 7Q9  C21   C  C     0   0.611  27.3202  12.1855  16.8330
 7Q9  P     P  P     0   1.493  31.1354  11.3380  18.1314

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
 7Q9  C312  C311  single  1.532  0.020  1.532
 7Q9  C312  C313  single  1.523  0.020  1.523
 7Q9  C314  C313  single  1.525  0.020  1.525
 7Q9  C314  C315  single  1.526  0.020  1.526
 7Q9  C38   C39   single  1.501  0.020  1.501
 7Q9  C38   C37   single  1.532  0.020  1.532
 7Q9  C39   C310  double  1.333  0.020  1.333
 7Q9  C311  C310  single  1.500  0.020  1.500
 7Q9  C315  C316  single  1.524  0.020  1.524
 7Q9  C37   C36   single  1.523  0.020  1.523
 7Q9  C36   C35   single  1.523  0.020  1.523
 7Q9  C35   C34   single  1.525  0.020  1.525
 7Q9  C34   C33   single  1.527  0.020  1.527
 7Q9  C316  C317  single  1.524  0.020  1.524
 7Q9  C33   C32   single  1.522  0.020  1.522
 7Q9  C317  C318  single  1.522  0.020  1.522
 7Q9  C13   N     single  1.489  0.020  1.489
 7Q9  C32   C31   single  1.503  0.020  1.503
 7Q9  C15   N     single  1.494  0.020  1.494
 7Q9  N     C12   single  1.507  0.020  1.507
 7Q9  N     C14   single  1.493  0.020  1.493
 7Q9  O32   C31   double  1.203  0.020  1.203
 7Q9  C12   C11   single  1.512  0.020  1.512
 7Q9  C31   O31   single  1.340  0.020  1.340
 7Q9  C11   O12   single  1.422  0.020  1.422
 7Q9  O31   C3    single  1.422  0.020  1.422
 7Q9  O12   P     single  1.598  0.020  1.598
 7Q9  C3    C2    single  1.523  0.020  1.523
 7Q9  O21   C2    single  1.424  0.020  1.424
 7Q9  O21   C21   single  1.336  0.020  1.336
 7Q9  C22   C23   single  1.518  0.020  1.518
 7Q9  C22   C21   single  1.504  0.020  1.504
 7Q9  P     O13   double  1.474  0.020  1.474
 7Q9  P     O11   single  1.596  0.020  1.596
 7Q9  P     O14   single  1.594  0.020  1.594
 7Q9  C2    C1    single  1.515  0.020  1.515
 7Q9  C21   O22   double  1.203  0.020  1.203
 7Q9  O11   C1    single  1.426  0.020  1.426
 7Q9  C1    H1    single  0.970  0.020  1.090
 7Q9  C1    H2    single  0.970  0.020  1.090
 7Q9  C2    H3    single  0.970  0.020  1.090
 7Q9  C3    H4    single  0.970  0.020  1.090
 7Q9  C3    H5    single  0.970  0.020  1.090
 7Q9  C11   H6    single  0.970  0.020  1.090
 7Q9  C11   H7    single  0.970  0.020  1.090
 7Q9  C12   H8    single  0.970  0.020  1.090
 7Q9  C12   H9    single  0.970  0.020  1.090
 7Q9  C13   H10   single  0.970  0.020  1.090
 7Q9  C13   H11   single  0.970  0.020  1.090
 7Q9  C13   H12   single  0.970  0.020  1.090
 7Q9  C14   H13   single  0.970  0.020  1.090
 7Q9  C14   H14   single  0.970  0.020  1.090
 7Q9  C14   H15   single  0.970  0.020  1.090
 7Q9  O14   H16   single  0.850  0.020  0.980
 7Q9  C15   H17   single  0.970  0.020  1.090
 7Q9  C15   H18   single  0.970  0.020  1.090
 7Q9  C15   H19   single  0.970  0.020  1.090
 7Q9  C22   H20   single  0.970  0.020  1.090
 7Q9  C22   H21   single  0.970  0.020  1.090
 7Q9  C23   H22   single  0.970  0.020  1.090
 7Q9  C23   H23   single  0.970  0.020  1.090
 7Q9  C23   H24   single  0.970  0.020  1.090
 7Q9  C32   H25   single  0.970  0.020  1.090
 7Q9  C32   H26   single  0.970  0.020  1.090
 7Q9  C33   H27   single  0.970  0.020  1.090
 7Q9  C33   H28   single  0.970  0.020  1.090
 7Q9  C34   H29   single  0.970  0.020  1.090
 7Q9  C34   H30   single  0.970  0.020  1.090
 7Q9  C35   H31   single  0.970  0.020  1.090
 7Q9  C35   H32   single  0.970  0.020  1.090
 7Q9  C36   H33   single  0.970  0.020  1.090
 7Q9  C36   H34   single  0.970  0.020  1.090
 7Q9  C37   H35   single  0.970  0.020  1.090
 7Q9  C37   H36   single  0.970  0.020  1.090
 7Q9  C38   H37   single  0.970  0.020  1.090
 7Q9  C38   H38   single  0.970  0.020  1.090
 7Q9  C39   H39   single  0.930  0.020  1.080
 7Q9  C310  H40   single  0.930  0.020  1.080
 7Q9  C311  H41   single  0.970  0.020  1.090
 7Q9  C311  H42   single  0.970  0.020  1.090
 7Q9  C312  H43   single  0.970  0.020  1.090
 7Q9  C312  H44   single  0.970  0.020  1.090
 7Q9  C313  H45   single  0.970  0.020  1.090
 7Q9  C313  H46   single  0.970  0.020  1.090
 7Q9  C314  H47   single  0.970  0.020  1.090
 7Q9  C314  H48   single  0.970  0.020  1.090
 7Q9  C315  H49   single  0.970  0.020  1.090
 7Q9  C315  H50   single  0.970  0.020  1.090
 7Q9  C316  H51   single  0.970  0.020  1.090
 7Q9  C316  H52   single  0.970  0.020  1.090
 7Q9  C317  H53   single  0.970  0.020  1.090
 7Q9  C317  H54   single  0.970  0.020  1.090
 7Q9  C318  H55   single  0.970  0.020  1.090
 7Q9  C318  H56   single  0.970  0.020  1.090
 7Q9  C318  H57   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
 7Q9  H2    C1    H1    107.23  3.000
 7Q9  H2    C1    O11   110.92  3.000
 7Q9  H1    C1    O11   105.76  3.000
 7Q9  H2    C1    C2    110.04  3.000
 7Q9  H1    C1    C2    108.31  3.000
 7Q9  O11   C1    C2    114.22  3.000
 7Q9  H3    C2    O21   110.13  3.000
 7Q9  H3    C2    C3    108.75  3.000
 7Q9  O21   C2    C3    106.08  3.000
 7Q9  H3    C2    C1    106.19  3.000
 7Q9  O21   C2    C1    111.89  3.000
 7Q9  C3    C2    C1    113.79  3.000
 7Q9  H5    C3    H4    108.37  3.000
 7Q9  H5    C3    O31   107.48  3.000
 7Q9  H4    C3    O31   111.56  3.000
 7Q9  H5    C3    C2    109.42  3.000
 7Q9  H4    C3    C2    112.36  3.000
 7Q9  O31   C3    C2    107.52  3.000
 7Q9  C15   N     C14   108.29  3.000
 7Q9  C14   N     C13   109.28  3.000
 7Q9  C15   N     C13   108.72  3.000
 7Q9  C14   N     C12   112.08  3.000
 7Q9  C15   N     C12   106.83  3.000
 7Q9  C13   N     C12   111.51  3.000
 7Q9  H7    C11   H6    106.65  3.000
 7Q9  H7    C11   O12   106.35  3.000
 7Q9  H6    C11   O12   111.60  3.000
 7Q9  H7    C11   C12   112.25  3.000
 7Q9  H6    C11   C12   105.79  3.000
 7Q9  O12   C11   C12   114.05  3.000
 7Q9  P     O11   C1    127.57  3.000
 7Q9  H9    C12   H8    108.02  3.000
 7Q9  H9    C12   C11   107.09  3.000
 7Q9  H8    C12   C11   110.85  3.000
 7Q9  H9    C12   N     106.12  3.000
 7Q9  H8    C12   N     106.64  3.000
 7Q9  C11   C12   N     117.70  3.000
 7Q9  C11   O12   P     122.20  3.000
 7Q9  H12   C13   H11   109.79  3.000
 7Q9  H12   C13   H10   109.04  3.000
 7Q9  H11   C13   H10   110.11  3.000
 7Q9  H12   C13   N     108.45  3.000
 7Q9  H11   C13   N     109.32  3.000
 7Q9  H10   C13   N     110.10  3.000
 7Q9  H15   C14   H14   109.42  3.000
 7Q9  H15   C14   H13   109.75  3.000
 7Q9  H14   C14   H13   110.37  3.000
 7Q9  H15   C14   N     108.20  3.000
 7Q9  H14   C14   N     109.91  3.000
 7Q9  H13   C14   N     109.17  3.000
 7Q9  H16   O14   P     115.06  3.000
 7Q9  H19   C15   H18   109.84  3.000
 7Q9  H19   C15   H17   110.01  3.000
 7Q9  H18   C15   H17   109.83  3.000
 7Q9  H19   C15   N     109.17  3.000
 7Q9  H18   C15   N     109.00  3.000
 7Q9  H17   C15   N     108.97  3.000
 7Q9  C21   O21   C2    120.17  3.000
 7Q9  H21   C22   H20   105.54  3.000
 7Q9  H21   C22   C23   110.92  3.000
 7Q9  H20   C22   C23   110.31  3.000
 7Q9  H21   C22   C21   108.84  3.000
 7Q9  H20   C22   C21   107.36  3.000
 7Q9  C23   C22   C21   113.50  3.000
 7Q9  H24   C23   H23   108.10  3.000
 7Q9  H24   C23   H22   107.40  3.000
 7Q9  H23   C23   H22   107.76  3.000
 7Q9  H24   C23   C22   111.71  3.000
 7Q9  H23   C23   C22   111.90  3.000
 7Q9  H22   C23   C22   109.79  3.000
 7Q9  O32   C31   C32   125.59  3.000
 7Q9  O32   C31   O31   123.81  3.000
 7Q9  C32   C31   O31   110.60  3.000
 7Q9  C31   O31   C3    119.19  3.000
 7Q9  H26   C32   H25   105.09  3.000
 7Q9  H26   C32   C33   110.93  3.000
 7Q9  H25   C32   C33   110.87  3.000
 7Q9  H26   C32   C31   106.14  3.000
 7Q9  H25   C32   C31   109.00  3.000
 7Q9  C33   C32   C31   114.30  3.000
 7Q9  H28   C33   H27   106.24  3.000
 7Q9  H28   C33   C34   109.68  3.000
 7Q9  H27   C33   C34   108.73  3.000
 7Q9  H28   C33   C32   109.41  3.000
 7Q9  H27   C33   C32   109.85  3.000
 7Q9  C34   C33   C32   112.73  3.000
 7Q9  H30   C34   H29   106.00  3.000
 7Q9  H30   C34   C35   109.66  3.000
 7Q9  H29   C34   C35   108.77  3.000
 7Q9  H30   C34   C33   110.08  3.000
 7Q9  H29   C34   C33   108.56  3.000
 7Q9  C35   C34   C33   113.49  3.000
 7Q9  H32   C35   H31   105.85  3.000
 7Q9  H32   C35   C36   109.22  3.000
 7Q9  H31   C35   C36   108.63  3.000
 7Q9  H32   C35   C34   109.11  3.000
 7Q9  H31   C35   C34   110.34  3.000
 7Q9  C36   C35   C34   113.42  3.000
 7Q9  H34   C36   H33   106.16  3.000
 7Q9  H34   C36   C37   109.95  3.000
 7Q9  H33   C36   C37   109.37  3.000
 7Q9  H34   C36   C35   109.28  3.000
 7Q9  H33   C36   C35   109.46  3.000
 7Q9  C37   C36   C35   112.41  3.000
 7Q9  H36   C37   H35   106.24  3.000
 7Q9  H36   C37   C38   108.60  3.000
 7Q9  H35   C37   C38   108.93  3.000
 7Q9  H36   C37   C36   109.06  3.000
 7Q9  H35   C37   C36   109.45  3.000
 7Q9  C38   C37   C36   114.25  3.000
 7Q9  H38   C38   H37   106.15  3.000
 7Q9  H38   C38   C39   109.00  3.000
 7Q9  H37   C38   C39   110.50  3.000
 7Q9  H38   C38   C37   108.79  3.000
 7Q9  H37   C38   C37   108.76  3.000
 7Q9  C39   C38   C37   113.37  3.000
 7Q9  H39   C39   C310  117.77  3.000
 7Q9  H39   C39   C38   116.22  3.000
 7Q9  C310  C39   C38   126.00  3.000
 7Q9  H40   C310  C311  116.17  3.000
 7Q9  H40   C310  C39   117.71  3.000
 7Q9  C311  C310  C39   126.12  3.000
 7Q9  H42   C311  H41   106.11  3.000
 7Q9  H42   C311  C312  108.86  3.000
 7Q9  H41   C311  C312  108.69  3.000
 7Q9  H42   C311  C310  110.50  3.000
 7Q9  H41   C311  C310  108.94  3.000
 7Q9  C312  C311  C310  113.47  3.000
 7Q9  H44   C312  H43   106.31  3.000
 7Q9  H44   C312  C313  108.97  3.000
 7Q9  H43   C312  C313  109.61  3.000
 7Q9  H44   C312  C311  108.50  3.000
 7Q9  H43   C312  C311  109.06  3.000
 7Q9  C313  C312  C311  114.10  3.000
 7Q9  H46   C313  H45   106.20  3.000
 7Q9  H46   C313  C314  109.01  3.000
 7Q9  H45   C313  C314  110.08  3.000
 7Q9  H46   C313  C312  110.07  3.000
 7Q9  H45   C313  C312  108.85  3.000
 7Q9  C314  C313  C312  112.45  3.000
 7Q9  H48   C314  H47   106.03  3.000
 7Q9  H48   C314  C315  109.28  3.000
 7Q9  H47   C314  C315  108.96  3.000
 7Q9  H48   C314  C313  109.26  3.000
 7Q9  H47   C314  C313  108.75  3.000
 7Q9  C315  C314  C313  114.24  3.000
 7Q9  H50   C315  H49   105.96  3.000
 7Q9  H50   C315  C316  108.78  3.000
 7Q9  H49   C315  C316  109.34  3.000
 7Q9  H50   C315  C314  108.86  3.000
 7Q9  H49   C315  C314  109.36  3.000
 7Q9  C316  C315  C314  114.20  3.000
 7Q9  H52   C316  H51   106.01  3.000
 7Q9  H52   C316  C317  108.86  3.000
 7Q9  H51   C316  C317  109.24  3.000
 7Q9  H52   C316  C315  110.12  3.000
 7Q9  H51   C316  C315  109.27  3.000
 7Q9  C317  C316  C315  113.09  3.000
 7Q9  H54   C317  H53   106.02  3.000
 7Q9  H54   C317  C318  109.59  3.000
 7Q9  H53   C317  C318  109.66  3.000
 7Q9  H54   C317  C316  109.29  3.000
 7Q9  H53   C317  C316  109.23  3.000
 7Q9  C318  C317  C316  112.81  3.000
 7Q9  H57   C318  H56   107.46  3.000
 7Q9  H57   C318  H55   107.62  3.000
 7Q9  H56   C318  H55   107.62  3.000
 7Q9  H57   C318  C317  111.17  3.000
 7Q9  H56   C318  C317  111.08  3.000
 7Q9  H55   C318  C317  111.69  3.000
 7Q9  O22   C21   C22   125.68  3.000
 7Q9  O22   C21   O21   123.48  3.000
 7Q9  C22   C21   O21   110.84  3.000
 7Q9  O14   P     O13   118.50  3.000
 7Q9  O14   P     O12    97.98  3.000
 7Q9  O13   P     O12   115.06  3.000
 7Q9  O14   P     O11   107.40  3.000
 7Q9  O13   P     O11   110.41  3.000
 7Q9  O12   P     O11   106.23  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
 7Q9  Var_01   C311  C310  C39   C38     -0.82   0.0  2
 7Q9  Var_02   O12   P     O11   C1      84.69  30.0  1
 7Q9  Var_03   O13   P     O11   C1    -149.92  30.0  1
 7Q9  Var_04   O14   P     O11   C1     -19.36  30.0  1
 7Q9  Var_05   C31   O31   C3    C2     -95.98  30.0  1
 7Q9  Var_06   C22   C21   O21   C2     175.39  30.0  3
 7Q9  Var_07   O22   C21   O21   C2      -4.77  30.0  3
 7Q9  Var_08   P     O11   C1    C2     -79.19  30.0  2
 7Q9  Var_09   C32   C31   O31   C3     156.75  30.0  1
 7Q9  Var_10   O32   C31   O31   C3     -22.67  30.0  1
 7Q9  Var_11   O12   C11   C12   N       67.64  30.0  3
 7Q9  Var_12   C12   C11   O12   P       84.37  30.0  1
 7Q9  Var_13   C13   N     C12   C11     54.76  30.0  3
 7Q9  Var_14   C15   N     C12   C11    173.42  30.0  3
 7Q9  Var_15   C14   N     C12   C11    -68.12  30.0  3
 7Q9  Var_16   O13   P     O12   C11    -18.30  30.0  3
 7Q9  Var_17   O11   P     O12   C11    104.20  30.0  3
 7Q9  Var_18   O14   P     O12   C11   -144.99  30.0  3
 7Q9  Var_19   C23   C22   C21   O21   -166.35  30.0  1
 7Q9  Var_20   C23   C22   C21   O22     13.81  30.0  1
 7Q9  Var_21   C34   C33   C32   C31    164.27  30.0  2
 7Q9  Var_22   C33   C32   C31   O31    179.79  30.0  2
 7Q9  Var_23   C35   C34   C33   C32    -69.11  30.0  2
 7Q9  Var_24   C33   C32   C31   O32     -0.79  30.0  2
 7Q9  Var_25   C36   C35   C34   C33   -176.20  30.0  1
 7Q9  Var_26   C37   C36   C35   C34    178.86  30.0  1
 7Q9  Var_27   C38   C37   C36   C35   -177.47  30.0  2
 7Q9  Var_28   C39   C38   C37   C36    -60.72  30.0  1
 7Q9  Var_29   C310  C39   C38   C37    -93.85  30.0  3
 7Q9  Var_30   C312  C311  C310  C39   -101.09  30.0  1
 7Q9  Var_31   C313  C312  C311  C310   -62.20  30.0  2
 7Q9  Var_32   C314  C313  C312  C311  -176.96  30.0  3
 7Q9  Var_33   C315  C314  C313  C312  -178.36  30.0  1
 7Q9  Var_34   C316  C315  C314  C313   -65.23  30.0  3
 7Q9  Var_35   C317  C316  C315  C314  -176.37  30.0  3
 7Q9  Var_36   C318  C317  C316  C315  -179.33  30.0  3
 7Q9  Var_37   H40   C310  C39   C38    179.90   0.0  2
 7Q9  Var_38   H39   C39   C310  C311  -179.65   0.0  2
 7Q9  Var_39   H6    C11   C12   N     -169.34  30.0  3
 7Q9  Var_40   H7    C11   C12   N      -53.40  30.0  3
 7Q9  Var_41   H6    C11   O12   P      -35.44  30.0  1
 7Q9  Var_42   H7    C11   O12   P     -151.37  30.0  1
 7Q9  Var_43   H1    C1    O11   P      161.80  30.0  3
 7Q9  Var_44   H2    C1    O11   P       45.86  30.0  3
 7Q9  Var_45   H10   C13   N     C12    -67.79  30.0  3
 7Q9  Var_46   H11   C13   N     C12     53.30  30.0  3
 7Q9  Var_47   H12   C13   N     C12    172.98  30.0  3
 7Q9  Var_48   H17   C15   N     C12     58.67  30.0  3
 7Q9  Var_49   H18   C15   N     C12    178.52  30.0  3
 7Q9  Var_50   H19   C15   N     C12    -61.49  30.0  3
 7Q9  Var_51   H13   C14   N     C12    -53.04  30.0  3
 7Q9  Var_52   H14   C14   N     C12     68.14  30.0  3
 7Q9  Var_53   H15   C14   N     C12   -172.43  30.0  3
 7Q9  Var_54   H8    C12   C11   O12    -55.45  30.0  2
 7Q9  Var_55   H9    C12   C11   O12   -173.06  30.0  2
 7Q9  Var_56   H17   C15   N     C13    179.14  30.0  3
 7Q9  Var_57   H18   C15   N     C13    -61.01  30.0  3
 7Q9  Var_58   H19   C15   N     C13     58.97  30.0  3
 7Q9  Var_59   H8    C12   N     C13    179.96  30.0  3
 7Q9  Var_60   H9    C12   N     C13    -65.05  30.0  3
 7Q9  Var_61   H13   C14   N     C13   -177.17  30.0  3
 7Q9  Var_62   H14   C14   N     C13    -55.99  30.0  3
 7Q9  Var_63   H15   C14   N     C13     63.44  30.0  3
 7Q9  Var_64   H10   C13   N     C14     56.68  30.0  3
 7Q9  Var_65   H11   C13   N     C14    177.76  30.0  3
 7Q9  Var_66   H12   C13   N     C14    -62.55  30.0  3
 7Q9  Var_67   H17   C15   N     C14    -62.23  30.0  3
 7Q9  Var_68   H18   C15   N     C14     57.62  30.0  3
 7Q9  Var_69   H19   C15   N     C14    177.60  30.0  3
 7Q9  Var_70   H8    C12   N     C14     57.08  30.0  3
 7Q9  Var_71   H9    C12   N     C14    172.08  30.0  3
 7Q9  Var_72   H10   C13   N     C15    174.69  30.0  3
 7Q9  Var_73   H11   C13   N     C15    -64.23  30.0  3
 7Q9  Var_74   H12   C13   N     C15     55.46  30.0  3
 7Q9  Var_75   H8    C12   N     C15    -61.38  30.0  3
 7Q9  Var_76   H9    C12   N     C15     53.62  30.0  3
 7Q9  Var_77   H13   C14   N     C15     64.55  30.0  3
 7Q9  Var_78   H14   C14   N     C15   -174.27  30.0  3
 7Q9  Var_79   H15   C14   N     C15    -54.84  30.0  3
 7Q9  Var_80   H22   C23   C22   C21    178.92  30.0  3
 7Q9  Var_81   H23   C23   C22   C21    -61.47  30.0  3
 7Q9  Var_82   H24   C23   C22   C21     59.89  30.0  3
 7Q9  Var_83   H20   C22   C21   O21     71.48  30.0  1
 7Q9  Var_84   H21   C22   C21   O21    -42.31  30.0  1
 7Q9  Var_85   H20   C22   C21   O22   -108.36  30.0  1
 7Q9  Var_86   H21   C22   C21   O22    137.85  30.0  1
 7Q9  Var_87   H27   C33   C32   C31     42.85  30.0  2
 7Q9  Var_88   H28   C33   C32   C31    -73.41  30.0  2
 7Q9  Var_89   H4    C3    O31   C31     27.64  30.0  3
 7Q9  Var_90   H5    C3    O31   C31    146.31  30.0  3
 7Q9  Var_91   H25   C32   C31   O31     55.12  30.0  2
 7Q9  Var_92   H26   C32   C31   O31    -57.61  30.0  2
 7Q9  Var_93   H29   C34   C33   C32    169.83  30.0  2
 7Q9  Var_94   H30   C34   C33   C32     54.22  30.0  2
 7Q9  Var_95   H25   C32   C31   O32   -125.46  30.0  2
 7Q9  Var_96   H26   C32   C31   O32    121.81  30.0  2
 7Q9  Var_97   H31   C35   C34   C33     61.67  30.0  1
 7Q9  Var_98   H32   C35   C34   C33    -54.22  30.0  1
 7Q9  Var_99   H33   C36   C35   C34     57.11  30.0  1
 7Q9  Var_100  H34   C36   C35   C34    -58.77  30.0  1
 7Q9  Var_101  H25   C32   C33   C34    -72.06  30.0  3
 7Q9  Var_102  H26   C32   C33   C34     44.31  30.0  3
 7Q9  Var_103  H35   C37   C36   C35     60.10  30.0  2
 7Q9  Var_104  H36   C37   C36   C35    -55.74  30.0  2
 7Q9  Var_105  H27   C33   C34   C35     52.94  30.0  3
 7Q9  Var_106  H28   C33   C34   C35    168.71  30.0  3
 7Q9  Var_107  H37   C38   C37   C36    175.93  30.0  1
 7Q9  Var_108  H38   C38   C37   C36     60.72  30.0  1
 7Q9  Var_109  H29   C34   C35   C36    -55.25  30.0  3
 7Q9  Var_110  H30   C34   C35   C36     60.25  30.0  3
 7Q9  Var_111  H39   C39   C38   C37     85.00  30.0  3
 7Q9  Var_112  H31   C35   C36   C37    -58.07  30.0  3
 7Q9  Var_113  H32   C35   C36   C37     56.94  30.0  3
 7Q9  Var_114  H33   C36   C37   C38    -55.66  30.0  3
 7Q9  Var_115  H34   C36   C37   C38     60.54  30.0  3
 7Q9  Var_116  H35   C37   C38   C39     62.00  30.0  3
 7Q9  Var_117  H36   C37   C38   C39    177.30  30.0  3
 7Q9  Var_118  H41   C311  C310  C39    137.70  30.0  1
 7Q9  Var_119  H42   C311  C310  C39     21.50  30.0  1
 7Q9  Var_120  H37   C38   C39   C310    28.55  30.0  2
 7Q9  Var_121  H38   C38   C39   C310   144.83  30.0  2
 7Q9  Var_122  H43   C312  C311  C310    60.73  30.0  2
 7Q9  Var_123  H44   C312  C311  C310   176.12  30.0  2
 7Q9  Var_124  H45   C313  C312  C311   -54.71  30.0  3
 7Q9  Var_125  H46   C313  C312  C311    61.31  30.0  3
 7Q9  Var_126  H40   C310  C311  C312    78.21  30.0  3
 7Q9  Var_127  H47   C314  C313  C312   -56.42  30.0  1
 7Q9  Var_128  H48   C314  C313  C312    58.90  30.0  1
 7Q9  Var_129  H41   C311  C312  C313    59.16  30.0  3
 7Q9  Var_130  H42   C311  C312  C313   174.32  30.0  3
 7Q9  Var_131  H49   C315  C314  C313    57.64  30.0  3
 7Q9  Var_132  H50   C315  C314  C313   172.99  30.0  3
 7Q9  Var_133  H43   C312  C313  C314    60.42  30.0  2
 7Q9  Var_134  H44   C312  C313  C314   -55.54  30.0  2
 7Q9  Var_135  H51   C316  C315  C314   -54.46  30.0  3
 7Q9  Var_136  H52   C316  C315  C314    61.59  30.0  3
 7Q9  Var_137  H45   C313  C314  C315    60.09  30.0  3
 7Q9  Var_138  H46   C313  C314  C315   -56.02  30.0  3
 7Q9  Var_139  H53   C317  C316  C315   -57.10  30.0  3
 7Q9  Var_140  H54   C317  C316  C315    58.49  30.0  3
 7Q9  Var_141  H47   C314  C315  C316   172.94  30.0  1
 7Q9  Var_142  H48   C314  C315  C316    57.50  30.0  1
 7Q9  Var_143  H55   C318  C317  C316  -179.81  30.0  3
 7Q9  Var_144  H56   C318  C317  C316   -59.65  30.0  3
 7Q9  Var_145  H57   C318  C317  C316    59.96  30.0  3
 7Q9  Var_146  H49   C315  C316  C317    60.74  30.0  2
 7Q9  Var_147  H50   C315  C316  C317   -54.55  30.0  2
 7Q9  Var_148  H51   C316  C317  C318    58.75  30.0  2
 7Q9  Var_149  H52   C316  C317  C318   -56.59  30.0  2
 7Q9  Var_150  H40   C310  C39   H39      1.06   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
 7Q9  chir_01  C2  C3   O21  C1   negativ
 7Q9  chir_02  P   O13  O11  O14  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
 7Q9  plan-1  C38   0.020
 7Q9  plan-1  C39   0.020
 7Q9  plan-1  C310  0.020
 7Q9  plan-1  C311  0.020
 7Q9  plan-1  H39   0.020
 7Q9  plan-1  H40   0.020
 7Q9  plan-2  C31   0.020
 7Q9  plan-2  O31   0.020
 7Q9  plan-2  C32   0.020
 7Q9  plan-2  O32   0.020
 7Q9  plan-3  O21   0.020
 7Q9  plan-3  C22   0.020
 7Q9  plan-3  O22   0.020
 7Q9  plan-3  C21   0.020

