# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:12:46 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  95  39  .  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_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  -0.207  29.7253  13.5806  19.1219
 7Q9  C2    C  CH1    0  -0.035  28.7225  13.7200  17.9878
 7Q9  C3    C  CH2    0  -0.203  29.1262  14.8006  17.0030
 7Q9  N     N  NT     1  -0.379  33.7789  10.4380  15.0681
 7Q9  C11   C  CH2    0  -0.224  32.3255  12.3993  15.9105
 7Q9  O11   O  O2     0  -0.616  31.0497  13.3760  18.6853
 7Q9  C12   C  CH2    0  -0.339  33.7044  11.8120  15.6853
 7Q9  O12   O  O2     0  -0.605  31.5180  11.6915  16.8171
 7Q9  C13   C  CH3    0  -0.551  33.0545  10.3901  13.7688
 7Q9  O13   O  O      0  -0.775  33.1514  12.0299  18.7630
 7Q9  C14   C  CH3    0  -0.543  33.2403   9.3847  15.9792
 7Q9  O14   O  OP    -1  -0.774  30.8322  10.8264  19.0581
 7Q9  C15   C  CH3    0  -0.544  35.2210  10.1454  14.8233
 7Q9  O21   O  O2     0  -0.465  28.5914  12.5149  17.2360
 7Q9  C22   C  CH2    0  -0.574  27.8808  10.3245  16.8117
 7Q9  O22   O  O      0  -0.447  27.2141  11.6016  18.7426
 7Q9  C23   C  CH3    0  -0.661  26.9237   9.2230  17.2286
 7Q9  C31   C  C      0   0.603  28.3300  14.4923  14.7720
 7Q9  O31   O  O2     0  -0.463  28.1148  14.9430  16.0093
 7Q9  C32   C  CH2    0  -0.583  27.0943  14.6314  13.9238
 7Q9  O32   O  O      0  -0.441  29.3772  14.0352  14.3918
 7Q9  C33   C  CH2    0  -0.429  27.3878  14.6704  12.4295
 7Q9  C34   C  CH2    0  -0.427  26.1320  14.8610  11.5824
 7Q9  C35   C  CH2    0  -0.416  25.2110  13.6467  11.5401
 7Q9  C36   C  CH2    0  -0.411  23.9826  13.8652  10.6641
 7Q9  C37   C  CH2    0  -0.409  23.1260  12.6132  10.5266
 7Q9  C38   C  CH2    0  -0.502  21.9030  12.7853   9.6191
 7Q9  C39   C  C1     0  -0.223  20.9038  13.7743  10.1444
 7Q9  C310  C  C1     0  -0.207  19.8463  13.4995  10.9088
 7Q9  C311  C  CH2    0  -0.498  19.4183  12.1487  11.3941
 7Q9  C312  C  CH2    0  -0.410  18.0300  11.7259  10.9026
 7Q9  C313  C  CH2    0  -0.423  16.8866  12.5793  11.4397
 7Q9  C314  C  CH2    0  -0.418  15.5209  12.0679  10.9950
 7Q9  C315  C  CH2    0  -0.418  14.3440  12.9220  11.4578
 7Q9  C316  C  CH2    0  -0.410  14.1498  12.9584  12.9697
 7Q9  C317  C  CH2    0  -0.415  12.8903  13.7065  13.3900
 7Q9  C318  C  CH3    0  -0.659  12.6962  13.7401  14.8996
 7Q9  H1    H  HCH2   0   0.241  29.7094  14.5177  19.6859
 7Q9  H2    H  HCH2   0   0.241  29.4009  12.7922  19.8038
 7Q9  H3    H  HCH1   0   0.256  27.7602  13.9883  18.4362
 7Q9  H4    H  HCH2   0   0.259  30.0962  14.5960  16.5531
 7Q9  H5    H  HCH2   0   0.261  29.1871  15.7527  17.5316
 7Q9  H6    H  HCH2   0   0.249  32.5067  13.4313  16.2319
 7Q9  H7    H  HCH2   0   0.254  31.7729  12.4730  14.9726
 7Q9  H8    H  HCH2   0   0.308  34.2533  11.7625  16.6233
 7Q9  H9    H  HCH2   0   0.297  34.2411  12.4748  15.0051
 7Q9  H10   H  HCH3   0   0.296  31.9888  10.5178  13.9328
 7Q9  H11   H  HCH3   0   0.293  33.4296  11.1797  13.1221
 7Q9  H12   H  HCH3   0   0.296  33.2317   9.4213  13.3092
 7Q9  H13   H  HCH3   0   0.286  33.7240   9.4753  16.9479
 7Q9  H14   H  HCH3   0   0.297  32.1696   9.5030  16.0898
 7Q9  H15   H  HCH3   0   0.288  33.4614   8.4128  15.5449
 7Q9  H17   H  HCH3   0   0.294  35.7582  10.1887  15.7675
 7Q9  H18   H  HCH3   0   0.293  35.3137   9.1512  14.3933
 7Q9  H19   H  HCH3   0   0.293  35.6259  10.8822  14.1341
 7Q9  H20   H  HCH2   0   0.271  28.9114   9.9586  16.8037
 7Q9  H21   H  HCH2   0   0.268  27.6785  10.6516  15.7887
 7Q9  H22   H  HCH3   0   0.237  27.0007   8.3830  16.5397
 7Q9  H23   H  HCH3   0   0.230  27.1465   8.8515  18.2280
 7Q9  H24   H  HCH3   0   0.229  25.8889   9.5639  17.2192
 7Q9  H25   H  HCH2   0   0.262  26.5474  15.5266  14.2293
 7Q9  H26   H  HCH2   0   0.279  26.4417  13.7866  14.1707
 7Q9  H27   H  HCH2   0   0.224  27.8958  13.7530  12.1227
 7Q9  H28   H  HCH2   0   0.233  28.0815  15.4901  12.2267
 7Q9  H29   H  HCH2   0   0.224  26.4372  15.1010  10.5597
 7Q9  H30   H  HCH2   0   0.212  25.5769  15.7332  11.9440
 7Q9  H31   H  HCH2   0   0.215  24.8850  13.3776  12.5500
 7Q9  H32   H  HCH2   0   0.208  25.7753  12.7860  11.1644
 7Q9  H33   H  HCH2   0   0.206  24.3014  14.1924   9.6681
 7Q9  H34   H  HCH2   0   0.214  23.3872  14.6856  11.0776
 7Q9  H35   H  HCH2   0   0.212  22.7921  12.2848  11.5160
 7Q9  H36   H  HCH2   0   0.216  23.7440  11.8032  10.1264
 7Q9  H37   H  HCH2   0   0.235  21.4339  11.8094   9.4764
 7Q9  H38   H  HCH2   0   0.228  22.2421  13.1071   8.6299
 7Q9  H39   H  H      0   0.227  21.0807  14.8152   9.8900
 7Q9  H40   H  H      0   0.228  19.2245  14.3339  11.2215
 7Q9  H41   H  HCH2   0   0.227  19.4098  12.1530  12.4902
 7Q9  H42   H  HCH2   0   0.236  20.1460  11.3891  11.1027
 7Q9  H43   H  HCH2   0   0.212  18.0144  11.7348   9.8080
 7Q9  H44   H  HCH2   0   0.218  17.8627  10.6864  11.2016
 7Q9  H45   H  HCH2   0   0.213  16.9460  12.5980  12.5325
 7Q9  H46   H  HCH2   0   0.211  17.0016  13.6174  11.1111
 7Q9  H47   H  HCH2   0   0.215  15.5066  12.0090   9.9019
 7Q9  H48   H  HCH2   0   0.205  15.3844  11.0413  11.3533
 7Q9  H49   H  HCH2   0   0.205  14.4657  13.9437  11.0812
 7Q9  H50   H  HCH2   0   0.214  13.4285  12.5385  10.9959
 7Q9  H51   H  HCH2   0   0.203  14.1045  11.9324  13.3524
 7Q9  H52   H  HCH2   0   0.211  15.0162  13.4231  13.4506
 7Q9  H53   H  HCH2   0   0.209  12.9314  14.7293  13.0029
 7Q9  H54   H  HCH2   0   0.208  12.0198  13.2396  12.9188
 7Q9  H55   H  HCH3   0   0.224  11.7890  14.2784  15.1764
 7Q9  H56   H  HCH3   0   0.214  12.6189  12.7313  15.3096
 7Q9  H57   H  HCH3   0   0.214  13.5357  14.2320  15.3944
 7Q9  C21   C  C      0   0.611  27.8409  11.5254  17.7167
 7Q9  P     P  P      0   1.390  31.6966  11.8801  18.4471

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  1.524  0.020  1.524
 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  1.533  0.020  1.533
 7Q9  C39   C310  double  1.333  0.020  1.333
 7Q9  C311  C310  single  1.498  0.020  1.498
 7Q9  C315  C316  single  1.525  0.020  1.525
 7Q9  C37   C36   single  1.523  0.020  1.523
 7Q9  C36   C35   single  1.525  0.020  1.525
 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  1.523  0.020  1.523
 7Q9  C317  C318  single  1.522  0.020  1.522
 7Q9  C13   N     single  1.488  0.020  1.488
 7Q9  C32   C31   single  1.505  0.020  1.505
 7Q9  C15   N     single  1.492  0.020  1.492
 7Q9  N     C12   single  1.508  0.020  1.508
 7Q9  N     C14   single  1.493  0.020  1.493
 7Q9  O32   C31   double  1.204  0.020  1.204
 7Q9  C12   C11   single  1.516  0.020  1.516
 7Q9  C31   O31   single  1.334  0.020  1.334
 7Q9  C11   O12   single  1.405  0.020  1.405
 7Q9  O31   C3    single  1.425  0.020  1.425
 7Q9  O12   P     single  1.651  0.020  1.651
 7Q9  C3    C2    single  1.517  0.020  1.517
 7Q9  O21   C2    single  1.426  0.020  1.426
 7Q9  O21   C21   single  1.332  0.020  1.332
 7Q9  C22   C23   single  1.518  0.020  1.518
 7Q9  C22   C21   single  1.504  0.020  1.504
 7Q9  P     O13   deloc   1.496  0.020  1.496
 7Q9  P     O11   single  1.647  0.020  1.647
 7Q9  P     O14   deloc   1.494  0.020  1.494
 7Q9  C2    C1    single  1.520  0.020  1.520
 7Q9  C21   O22   double  1.205  0.020  1.205
 7Q9  O11   C1    single  1.409  0.020  1.409
 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  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    106.99  3.000
 7Q9  H2    C1    O11   111.58  3.000
 7Q9  H1    C1    O11   107.33  3.000
 7Q9  H2    C1    C2    109.64  3.000
 7Q9  H1    C1    C2    107.25  3.000
 7Q9  O11   C1    C2    113.71  3.000
 7Q9  H3    C2    O21   110.00  3.000
 7Q9  H3    C2    C3    108.98  3.000
 7Q9  O21   C2    C3    106.51  3.000
 7Q9  H3    C2    C1    107.26  3.000
 7Q9  O21   C2    C1    112.11  3.000
 7Q9  C3    C2    C1    111.97  3.000
 7Q9  H5    C3    H4    108.34  3.000
 7Q9  H5    C3    O31   106.88  3.000
 7Q9  H4    C3    O31   111.29  3.000
 7Q9  H5    C3    C2    108.79  3.000
 7Q9  H4    C3    C2    111.82  3.000
 7Q9  O31   C3    C2    109.57  3.000
 7Q9  C15   N     C14   108.09  3.000
 7Q9  C14   N     C13   109.54  3.000
 7Q9  C15   N     C13   108.71  3.000
 7Q9  C14   N     C12   112.04  3.000
 7Q9  C15   N     C12   107.07  3.000
 7Q9  C13   N     C12   111.26  3.000
 7Q9  H7    C11   H6    105.79  3.000
 7Q9  H7    C11   O12   107.31  3.000
 7Q9  H6    C11   O12   112.35  3.000
 7Q9  H7    C11   C12   111.05  3.000
 7Q9  H6    C11   C12   104.95  3.000
 7Q9  O12   C11   C12   115.05  3.000
 7Q9  P     O11   C1    123.07  3.000
 7Q9  H9    C12   H8    108.49  3.000
 7Q9  H9    C12   C11   107.75  3.000
 7Q9  H8    C12   C11   110.40  3.000
 7Q9  H9    C12   N     105.91  3.000
 7Q9  H8    C12   N     106.65  3.000
 7Q9  C11   C12   N     117.30  3.000
 7Q9  C11   O12   P     121.15  3.000
 7Q9  H12   C13   H11   109.85  3.000
 7Q9  H12   C13   H10   109.19  3.000
 7Q9  H11   C13   H10   110.06  3.000
 7Q9  H12   C13   N     108.58  3.000
 7Q9  H11   C13   N     109.15  3.000
 7Q9  H10   C13   N     110.00  3.000
 7Q9  H15   C14   H14   109.85  3.000
 7Q9  H15   C14   H13   109.88  3.000
 7Q9  H14   C14   H13   109.87  3.000
 7Q9  H15   C14   N     108.27  3.000
 7Q9  H14   C14   N     109.99  3.000
 7Q9  H13   C14   N     108.94  3.000
 7Q9  H19   C15   H18   109.71  3.000
 7Q9  H19   C15   H17   109.85  3.000
 7Q9  H18   C15   H17   109.74  3.000
 7Q9  H19   C15   N     109.34  3.000
 7Q9  H18   C15   N     109.07  3.000
 7Q9  H17   C15   N     109.10  3.000
 7Q9  C21   O21   C2    119.29  3.000
 7Q9  H21   C22   H20   105.53  3.000
 7Q9  H21   C22   C23   110.95  3.000
 7Q9  H20   C22   C23   110.70  3.000
 7Q9  H21   C22   C21   108.62  3.000
 7Q9  H20   C22   C21   107.25  3.000
 7Q9  C23   C22   C21   113.42  3.000
 7Q9  H24   C23   H23   108.00  3.000
 7Q9  H24   C23   H22   107.63  3.000
 7Q9  H23   C23   H22   107.63  3.000
 7Q9  H24   C23   C22   111.69  3.000
 7Q9  H23   C23   C22   111.76  3.000
 7Q9  H22   C23   C22   109.97  3.000
 7Q9  O32   C31   C32   124.82  3.000
 7Q9  O32   C31   O31   124.15  3.000
 7Q9  C32   C31   O31   111.03  3.000
 7Q9  C31   O31   C3    119.89  3.000
 7Q9  H26   C32   H25   105.70  3.000
 7Q9  H26   C32   C33   110.83  3.000
 7Q9  H25   C32   C33   110.47  3.000
 7Q9  H26   C32   C31   106.90  3.000
 7Q9  H25   C32   C31   109.21  3.000
 7Q9  C33   C32   C31   113.39  3.000
 7Q9  H28   C33   H27   106.41  3.000
 7Q9  H28   C33   C34   109.00  3.000
 7Q9  H27   C33   C34   109.36  3.000
 7Q9  H28   C33   C32   108.87  3.000
 7Q9  H27   C33   C32   110.09  3.000
 7Q9  C34   C33   C32   112.89  3.000
 7Q9  H30   C34   H29   105.98  3.000
 7Q9  H30   C34   C35   109.71  3.000
 7Q9  H29   C34   C35   108.50  3.000
 7Q9  H30   C34   C33   109.46  3.000
 7Q9  H29   C34   C33   108.46  3.000
 7Q9  C35   C34   C33   114.38  3.000
 7Q9  H32   C35   H31   106.06  3.000
 7Q9  H32   C35   C36   109.30  3.000
 7Q9  H31   C35   C36   108.99  3.000
 7Q9  H32   C35   C34   108.91  3.000
 7Q9  H31   C35   C34   110.49  3.000
 7Q9  C36   C35   C34   112.86  3.000
 7Q9  H34   C36   H33   106.13  3.000
 7Q9  H34   C36   C37   110.14  3.000
 7Q9  H33   C36   C37   109.09  3.000
 7Q9  H34   C36   C35   109.18  3.000
 7Q9  H33   C36   C35   109.31  3.000
 7Q9  C37   C36   C35   112.78  3.000
 7Q9  H36   C37   H35   106.30  3.000
 7Q9  H36   C37   C38   108.49  3.000
 7Q9  H35   C37   C38   108.99  3.000
 7Q9  H36   C37   C36   108.89  3.000
 7Q9  H35   C37   C36   109.67  3.000
 7Q9  C38   C37   C36   114.20  3.000
 7Q9  H38   C38   H37   106.13  3.000
 7Q9  H38   C38   C39   109.20  3.000
 7Q9  H37   C38   C39   110.40  3.000
 7Q9  H38   C38   C37   108.73  3.000
 7Q9  H37   C38   C37   108.65  3.000
 7Q9  C39   C38   C37   113.45  3.000
 7Q9  H39   C39   C310  117.45  3.000
 7Q9  H39   C39   C38   116.18  3.000
 7Q9  C310  C39   C38   126.36  3.000
 7Q9  H40   C310  C311  115.84  3.000
 7Q9  H40   C310  C39   117.42  3.000
 7Q9  C311  C310  C39   126.74  3.000
 7Q9  H42   C311  H41   105.95  3.000
 7Q9  H42   C311  C312  109.05  3.000
 7Q9  H41   C311  C312  108.35  3.000
 7Q9  H42   C311  C310  110.52  3.000
 7Q9  H41   C311  C310  108.82  3.000
 7Q9  C312  C311  C310  113.82  3.000
 7Q9  H44   C312  H43   106.18  3.000
 7Q9  H44   C312  C313  108.71  3.000
 7Q9  H43   C312  C313  109.69  3.000
 7Q9  H44   C312  C311  108.23  3.000
 7Q9  H43   C312  C311  109.35  3.000
 7Q9  C313  C312  C311  114.34  3.000
 7Q9  H46   C313  H45   106.12  3.000
 7Q9  H46   C313  C314  108.94  3.000
 7Q9  H45   C313  C314  110.21  3.000
 7Q9  H46   C313  C312  110.26  3.000
 7Q9  H45   C313  C312  108.70  3.000
 7Q9  C314  C313  C312  112.42  3.000
 7Q9  H48   C314  H47   105.93  3.000
 7Q9  H48   C314  C315  109.21  3.000
 7Q9  H47   C314  C315  108.83  3.000
 7Q9  H48   C314  C313  109.30  3.000
 7Q9  H47   C314  C313  108.72  3.000
 7Q9  C315  C314  C313  114.50  3.000
 7Q9  H50   C315  H49   105.93  3.000
 7Q9  H50   C315  C316  108.68  3.000
 7Q9  H49   C315  C316  109.43  3.000
 7Q9  H50   C315  C314  108.72  3.000
 7Q9  H49   C315  C314  109.39  3.000
 7Q9  C316  C315  C314  114.35  3.000
 7Q9  H52   C316  H51   106.07  3.000
 7Q9  H52   C316  C317  108.95  3.000
 7Q9  H51   C316  C317  109.21  3.000
 7Q9  H52   C316  C315  110.18  3.000
 7Q9  H51   C316  C315  109.21  3.000
 7Q9  C317  C316  C315  112.98  3.000
 7Q9  H54   C317  H53   106.04  3.000
 7Q9  H54   C317  C318  109.57  3.000
 7Q9  H53   C317  C318  109.57  3.000
 7Q9  H54   C317  C316  109.22  3.000
 7Q9  H53   C317  C316  109.28  3.000
 7Q9  C318  C317  C316  112.93  3.000
 7Q9  H57   C318  H56   107.50  3.000
 7Q9  H57   C318  H55   107.59  3.000
 7Q9  H56   C318  H55   107.56  3.000
 7Q9  H57   C318  C317  111.19  3.000
 7Q9  H56   C318  C317  111.17  3.000
 7Q9  H55   C318  C317  111.63  3.000
 7Q9  O22   C21   C22   125.21  3.000
 7Q9  O22   C21   O21   123.62  3.000
 7Q9  C22   C21   O21   111.17  3.000
 7Q9  O14   P     O13   123.16  3.000
 7Q9  O14   P     O12   105.11  3.000
 7Q9  O13   P     O12   108.97  3.000
 7Q9  O14   P     O11   110.75  3.000
 7Q9  O13   P     O11   105.10  3.000
 7Q9  O12   P     O11   101.78  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     -0.76   0.0  2
 7Q9  Var_02   O12   P     O11   C1      97.67  30.0  3
 7Q9  Var_03   O13   P     O11   C1    -148.74  30.0  3
 7Q9  Var_04   O14   P     O11   C1     -13.66  30.0  3
 7Q9  Var_05   C31   O31   C3    C2    -106.90  30.0  3
 7Q9  Var_06   C22   C21   O21   C2    -177.41  30.0  3
 7Q9  Var_07   O22   C21   O21   C2       2.84  30.0  3
 7Q9  Var_08   P     O11   C1    C2     -91.13  30.0  1
 7Q9  Var_09   C32   C31   O31   C3     174.88  30.0  1
 7Q9  Var_10   O32   C31   O31   C3      -5.07  30.0  1
 7Q9  Var_11   O12   C11   C12   N       63.37  30.0  3
 7Q9  Var_12   C12   C11   O12   P       80.61  30.0  1
 7Q9  Var_13   C13   N     C12   C11     55.68  30.0  3
 7Q9  Var_14   C15   N     C12   C11    174.34  30.0  3
 7Q9  Var_15   C14   N     C12   C11    -67.32  30.0  3
 7Q9  Var_16   O13   P     O12   C11    -37.61  30.0  3
 7Q9  Var_17   O11   P     O12   C11     73.06  30.0  3
 7Q9  Var_18   O14   P     O12   C11   -171.40  30.0  3
 7Q9  Var_19   C23   C22   C21   O21   -173.59  30.0  1
 7Q9  Var_20   C23   C22   C21   O22      6.15  30.0  1
 7Q9  Var_21   C34   C33   C32   C31   -177.98  30.0  2
 7Q9  Var_22   C33   C32   C31   O31    157.17  30.0  2
 7Q9  Var_23   C35   C34   C33   C32    -71.22  30.0  1
 7Q9  Var_24   C33   C32   C31   O32    -22.87  30.0  2
 7Q9  Var_25   C36   C35   C34   C33   -178.90  30.0  2
 7Q9  Var_26   C37   C36   C35   C34    175.06  30.0  1
 7Q9  Var_27   C38   C37   C36   C35   -178.33  30.0  2
 7Q9  Var_28   C39   C38   C37   C36    -64.37  30.0  2
 7Q9  Var_29   C310  C39   C38   C37    -92.66  30.0  3
 7Q9  Var_30   C312  C311  C310  C39   -118.52  30.0  2
 7Q9  Var_31   C313  C312  C311  C310   -65.72  30.0  2
 7Q9  Var_32   C314  C313  C312  C311  -176.37  30.0  3
 7Q9  Var_33   C315  C314  C313  C312  -177.55  30.0  2
 7Q9  Var_34   C316  C315  C314  C313   -64.71  30.0  3
 7Q9  Var_35   C317  C316  C315  C314  -174.41  30.0  3
 7Q9  Var_36   C318  C317  C316  C315   179.90  30.0  3
 7Q9  Var_37   H40   C310  C39   C38    179.01   0.0  2
 7Q9  Var_38   H39   C39   C310  C311  -179.29   0.0  2
 7Q9  Var_39   H6    C11   C12   N     -172.63  30.0  3
 7Q9  Var_40   H7    C11   C12   N      -58.77  30.0  3
 7Q9  Var_41   H6    C11   O12   P      -39.39  30.0  1
 7Q9  Var_42   H7    C11   O12   P     -155.26  30.0  1
 7Q9  Var_43   H1    C1    O11   P      150.43  30.0  3
 7Q9  Var_44   H2    C1    O11   P       33.52  30.0  3
 7Q9  Var_45   H10   C13   N     C12    -67.05  30.0  3
 7Q9  Var_46   H11   C13   N     C12     53.79  30.0  3
 7Q9  Var_47   H12   C13   N     C12    173.51  30.0  3
 7Q9  Var_48   H17   C15   N     C12     59.13  30.0  3
 7Q9  Var_49   H18   C15   N     C12    179.00  30.0  3
 7Q9  Var_50   H19   C15   N     C12    -61.03  30.0  3
 7Q9  Var_51   H13   C14   N     C12    -51.93  30.0  3
 7Q9  Var_52   H14   C14   N     C12     68.56  30.0  3
 7Q9  Var_53   H15   C14   N     C12   -171.40  30.0  3
 7Q9  Var_54   H8    C12   C11   O12    -59.04  30.0  1
 7Q9  Var_55   H9    C12   C11   O12   -177.35  30.0  1
 7Q9  Var_56   H17   C15   N     C13    179.43  30.0  3
 7Q9  Var_57   H18   C15   N     C13    -60.70  30.0  3
 7Q9  Var_58   H19   C15   N     C13     59.27  30.0  3
 7Q9  Var_59   H8    C12   N     C13    180.00  30.0  3
 7Q9  Var_60   H9    C12   N     C13    -64.57  30.0  3
 7Q9  Var_61   H13   C14   N     C13   -175.89  30.0  3
 7Q9  Var_62   H14   C14   N     C13    -55.41  30.0  3
 7Q9  Var_63   H15   C14   N     C13     64.64  30.0  3
 7Q9  Var_64   H10   C13   N     C14     57.37  30.0  3
 7Q9  Var_65   H11   C13   N     C14    178.21  30.0  3
 7Q9  Var_66   H12   C13   N     C14    -62.07  30.0  3
 7Q9  Var_67   H17   C15   N     C14    -61.75  30.0  3
 7Q9  Var_68   H18   C15   N     C14     58.12  30.0  3
 7Q9  Var_69   H19   C15   N     C14    178.09  30.0  3
 7Q9  Var_70   H8    C12   N     C14     57.00  30.0  3
 7Q9  Var_71   H9    C12   N     C14    172.43  30.0  3
 7Q9  Var_72   H10   C13   N     C15    175.27  30.0  3
 7Q9  Var_73   H11   C13   N     C15    -63.89  30.0  3
 7Q9  Var_74   H12   C13   N     C15     55.84  30.0  3
 7Q9  Var_75   H8    C12   N     C15    -61.34  30.0  3
 7Q9  Var_76   H9    C12   N     C15     54.09  30.0  3
 7Q9  Var_77   H13   C14   N     C15     65.81  30.0  3
 7Q9  Var_78   H14   C14   N     C15   -173.70  30.0  3
 7Q9  Var_79   H15   C14   N     C15    -53.66  30.0  3
 7Q9  Var_80   H22   C23   C22   C21   -179.82  30.0  3
 7Q9  Var_81   H23   C23   C22   C21    -60.36  30.0  3
 7Q9  Var_82   H24   C23   C22   C21     60.75  30.0  3
 7Q9  Var_83   H20   C22   C21   O21     63.87  30.0  1
 7Q9  Var_84   H21   C22   C21   O21    -49.73  30.0  1
 7Q9  Var_85   H20   C22   C21   O22   -116.38  30.0  1
 7Q9  Var_86   H21   C22   C21   O22    130.02  30.0  1
 7Q9  Var_87   H27   C33   C32   C31     59.51  30.0  2
 7Q9  Var_88   H28   C33   C32   C31    -56.79  30.0  2
 7Q9  Var_89   H4    C3    O31   C31     17.28  30.0  3
 7Q9  Var_90   H5    C3    O31   C31    135.38  30.0  3
 7Q9  Var_91   H25   C32   C31   O31     33.51  30.0  2
 7Q9  Var_92   H26   C32   C31   O31    -80.40  30.0  2
 7Q9  Var_93   H29   C34   C33   C32    167.54  30.0  1
 7Q9  Var_94   H30   C34   C33   C32     52.34  30.0  1
 7Q9  Var_95   H25   C32   C31   O32   -146.53  30.0  2
 7Q9  Var_96   H26   C32   C31   O32     99.56  30.0  2
 7Q9  Var_97   H31   C35   C34   C33     58.79  30.0  2
 7Q9  Var_98   H32   C35   C34   C33    -57.33  30.0  2
 7Q9  Var_99   H33   C36   C35   C34     53.54  30.0  1
 7Q9  Var_100  H34   C36   C35   C34    -62.16  30.0  1
 7Q9  Var_101  H25   C32   C33   C34    -55.01  30.0  3
 7Q9  Var_102  H26   C32   C33   C34     61.80  30.0  3
 7Q9  Var_103  H35   C37   C36   C35     59.02  30.0  2
 7Q9  Var_104  H36   C37   C36   C35    -56.91  30.0  2
 7Q9  Var_105  H27   C33   C34   C35     51.71  30.0  3
 7Q9  Var_106  H28   C33   C34   C35    167.67  30.0  3
 7Q9  Var_107  H37   C38   C37   C36    172.44  30.0  2
 7Q9  Var_108  H38   C38   C37   C36     57.34  30.0  2
 7Q9  Var_109  H29   C34   C35   C36    -57.68  30.0  3
 7Q9  Var_110  H30   C34   C35   C36     57.68  30.0  3
 7Q9  Var_111  H39   C39   C38   C37     85.88  30.0  3
 7Q9  Var_112  H31   C35   C36   C37    -61.79  30.0  3
 7Q9  Var_113  H32   C35   C36   C37     53.71  30.0  3
 7Q9  Var_114  H33   C36   C37   C38    -56.67  30.0  3
 7Q9  Var_115  H34   C36   C37   C38     59.43  30.0  3
 7Q9  Var_116  H35   C37   C38   C39     58.65  30.0  3
 7Q9  Var_117  H36   C37   C38   C39    174.00  30.0  3
 7Q9  Var_118  H41   C311  C310  C39    120.55  30.0  2
 7Q9  Var_119  H42   C311  C310  C39      4.59  30.0  2
 7Q9  Var_120  H37   C38   C39   C310    29.56  30.0  1
 7Q9  Var_121  H38   C38   C39   C310   145.89  30.0  1
 7Q9  Var_122  H43   C312  C311  C310    57.71  30.0  2
 7Q9  Var_123  H44   C312  C311  C310   172.97  30.0  2
 7Q9  Var_124  H45   C313  C312  C311   -54.08  30.0  3
 7Q9  Var_125  H46   C313  C312  C311    61.85  30.0  3
 7Q9  Var_126  H40   C310  C311  C312    61.71  30.0  3
 7Q9  Var_127  H47   C314  C313  C312   -55.61  30.0  2
 7Q9  Var_128  H48   C314  C313  C312    59.58  30.0  2
 7Q9  Var_129  H41   C311  C312  C313    55.48  30.0  3
 7Q9  Var_130  H42   C311  C312  C313   170.38  30.0  3
 7Q9  Var_131  H49   C315  C314  C313    58.40  30.0  3
 7Q9  Var_132  H50   C315  C314  C313   173.65  30.0  3
 7Q9  Var_133  H43   C312  C313  C314    60.38  30.0  2
 7Q9  Var_134  H44   C312  C313  C314   -55.32  30.0  2
 7Q9  Var_135  H51   C316  C315  C314   -52.66  30.0  3
 7Q9  Var_136  H52   C316  C315  C314    63.47  30.0  3
 7Q9  Var_137  H45   C313  C314  C315    61.02  30.0  3
 7Q9  Var_138  H46   C313  C314  C315   -55.03  30.0  3
 7Q9  Var_139  H53   C317  C316  C315   -57.88  30.0  3
 7Q9  Var_140  H54   C317  C316  C315    57.71  30.0  3
 7Q9  Var_141  H47   C314  C315  C316   173.41  30.0  2
 7Q9  Var_142  H48   C314  C315  C316    58.21  30.0  2
 7Q9  Var_143  H55   C318  C317  C316  -179.90  30.0  3
 7Q9  Var_144  H56   C318  C317  C316   -59.79  30.0  3
 7Q9  Var_145  H57   C318  C317  C316    59.94  30.0  3
 7Q9  Var_146  H49   C315  C316  C317    62.49  30.0  2
 7Q9  Var_147  H50   C315  C316  C317   -52.75  30.0  2
 7Q9  Var_148  H51   C316  C317  C318    58.14  30.0  1
 7Q9  Var_149  H52   C316  C317  C318   -57.29  30.0  1
 7Q9  Var_150  H40   C310  C39   H39      0.49   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

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

