# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Dec 11 17:10:03 2022
#   Inital geometry file: a 327 line input string
#   Ligand name: (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C/C=C\CCCCC
#
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
 T7M  T7M  "(2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"  ligand  146  64  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T7M
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
 T7M  C1    C  CH1   0   0.033  -0.8658   -1.9237  35.1173
 T7M  O1    O  O2    0  -0.588  -2.0707   -1.5845  35.8077
 T7M  P1    P  P     0   1.461  -3.4633   -2.2802  35.4686
 T7M  C2    C  CH1   0   0.027   0.1824   -0.8991  35.5227
 T7M  O2    O  OH1   0  -0.662  -0.2763    0.3658  35.1290
 T7M  C3    C  CH1   0  -0.003   1.5154   -1.2273  34.8463
 T7M  O3    O  OH1   0  -0.664   2.4462   -0.2844  35.3118
 T7M  C4    C  CH1   0  -0.025   1.9648   -2.6514  35.1538
 T7M  O4    O  O2    0  -0.606   3.1664   -2.8865  34.4171
 T7M  P4    P  P     0   1.437   4.4345   -3.6741  35.0164
 T7M  C5    C  CH1   0   0.055   0.8954   -3.6399  34.7211
 T7M  O5    O  OH1   0  -0.693   1.3379   -4.9515  35.0250
 T7M  C6    C  CH1   0  -0.091  -0.4182   -3.3419  35.4510
 T7M  O6    O  OH1   0  -0.686  -0.2830   -3.4535  36.8361
 T7M  C7    C  CH2   0  -0.214  -4.4214   -4.5407  36.4750
 T7M  C8    C  CH1   0  -0.044  -3.5760   -5.8088  36.6274
 T7M  C9    C  CH2   0  -0.222  -3.0864   -5.9919  38.0563
 T7M  C11   C  C     0   0.610  -1.0031   -7.1321  37.9365
 T7M  O11   O  O     0  -0.699  -3.6398   -2.7256  34.0722
 T7M  C12   C  CH2   0  -0.547  -5.9411   -8.5580  35.8277
 T7M  O12   O  OH1   0  -0.717  -4.5193   -1.2326  36.0401
 T7M  C13   C  CH2   0  -0.435  -5.2486   -9.8666  36.2202
 T7M  O13   O  O2    0  -0.585  -3.5399   -3.4218  36.5834
 T7M  C14   C  CH2   0  -0.509  -5.3785  -10.2099  37.7072
 T7M  C15   C  C1    0  -0.225  -5.0560  -11.6514  37.9667
 T7M  C16   C  C1    0  -0.186  -3.8815  -12.1575  38.3373
 T7M  O16   O  O2    0  -0.461  -4.2381   -6.9646  36.1074
 T7M  C17   C  CH2   0  -0.596  -2.6098  -11.3972  38.5704
 T7M  O17   O  O     0  -0.440  -6.0002   -6.8135  37.4809
 T7M  C18   C  C1    0  -0.210  -1.5868  -11.7690  37.5357
 T7M  O18   O  O2    0  -0.445  -2.3014   -7.1745  38.2103
 T7M  C19   C  C1    0  -0.194  -0.4653  -12.4642  37.7171
 T7M  O19   O  O     0  -0.460  -0.4474   -6.1594  37.4817
 T7M  C20   C  CH2   0  -0.595   0.0507  -13.0372  39.0039
 T7M  C21   C  C1    0  -0.175   0.0052  -14.5375  38.9913
 T7M  C22   C  C1    0  -0.226   1.0178  -15.3751  39.2045
 T7M  C23   C  CH2   0  -0.570   2.4426  -15.0005  39.5133
 T7M  C24   C  C1    0  -0.197   2.6727  -14.9594  40.9976
 T7M  C25   C  C1    0  -0.205   3.1258  -13.9336  41.7185
 T7M  C26   C  CH2   0  -0.529   3.5521  -12.5884  41.2206
 T7M  C27   C  CH2   0  -0.421   5.0679  -12.3752  41.2792
 T7M  C28   C  CH2   0  -0.431   5.6843  -12.5350  42.6683
 T7M  C29   C  CH2   0  -0.445   5.0553  -11.6651  43.7547
 T7M  C30   C  CH3   0  -0.667   5.0962  -10.1733  43.4522
 T7M  C31   C  CH2   0  -0.569  -0.3017   -8.4161  38.2665
 T7M  C32   C  CH2   0  -0.444  -0.4172   -8.8091  39.7401
 T7M  C33   C  CH2   0  -0.439   0.0781   -7.7408  40.7096
 T7M  C34   C  CH2   0  -0.430   0.1256   -8.2517  42.1479
 T7M  C35   C  CH2   0  -0.436   1.3245   -9.1674  42.4294
 T7M  C36   C  CH2   0  -0.444   1.0148  -10.3378  43.3585
 T7M  C37   C  CH2   0  -0.431   0.1599  -11.4083  42.6892
 T7M  C38   C  CH2   0  -0.416  -0.0820  -12.6290  43.5677
 T7M  C39   C  CH2   0  -0.431  -0.8098  -13.7657  42.8570
 T7M  C40   C  CH2   0  -0.423  -2.2500  -13.4521  42.4673
 T7M  C41   C  CH2   0  -0.422  -2.9302  -14.6116  41.7531
 T7M  O41   O  OH1   0  -0.742   4.8483   -2.9264  36.3713
 T7M  C42   C  CH2   0  -0.431  -4.3966  -14.3462  41.4364
 T7M  O42   O  O     0  -0.693   5.4916   -3.7642  33.9931
 T7M  C43   C  CH2   0  -0.433  -5.0345  -15.4020  40.5355
 T7M  O43   O  OH1   0  -0.777   3.8750   -5.0309  35.6047
 T7M  C44   C  CH2   0  -0.420  -4.9647  -16.8345  41.0606
 T7M  C45   C  CH2   0  -0.422  -5.6533  -17.0462  42.4036
 T7M  C46   C  CH3   0  -0.656  -5.6252  -18.5018  42.8498
 T7M  H1    H  HCH1  0   0.266  -1.0314   -1.8524  34.0358
 T7M  H2    H  HCH1  0   0.230   0.3270   -0.9470  36.6118
 T7M  HO2   H  HOH1  0   0.451   0.3856    1.0155  35.3888
 T7M  H3    H  HCH1  0   0.234   1.3735   -1.1391  33.7583
 T7M  HO3   H  HOH1  0   0.460   3.1842   -0.2369  34.6963
 T7M  H4    H  HCH1  0   0.262   2.1410   -2.7448  36.2317
 T7M  H5    H  HCH1  0   0.253   0.7350   -3.5367  33.6403
 T7M  HO5   H  HOH1  0   0.483   0.8925   -5.5923  34.4592
 T7M  H6    H  HCH1  0   0.261  -1.1676   -4.0439  35.0582
 T7M  HO6   H  HOH1  0   0.472  -0.3555   -4.3875  37.0850
 T7M  H7    H  HCH2  0   0.264  -4.9258   -4.5635  35.5061
 T7M  H7A   H  HCH2  0   0.266  -5.1740   -4.4453  37.2556
 T7M  H8    H  HCH1  0   0.288  -2.7165   -5.7077  35.9624
 T7M  H9    H  HCH2  0   0.266  -2.5191   -5.1078  38.3522
 T7M  H9A   H  HCH2  0   0.278  -3.9164   -6.1055  38.7497
 T7M  H12   H  HCH2  0   0.263  -7.0088   -8.6398  36.0328
 T7M  H12A  H  HCH2  0   0.276  -5.8193   -8.3946  34.7549
 T7M  HO12  H  HOH1  0   0.500  -4.7237   -0.5027  35.4388
 T7M  H13   H  HCH2  0   0.250  -5.7025  -10.6598  35.6220
 T7M  H13A  H  HCH2  0   0.241  -4.1926   -9.8405  35.9415
 T7M  H14   H  HCH2  0   0.242  -4.7377   -9.5499  38.2967
 T7M  H14A  H  HCH2  0   0.241  -6.4041  -10.0155  38.0338
 T7M  H15   H  H     0   0.235  -5.8721  -12.3482  37.7988
 T7M  H16   H  H     0   0.247  -3.8027  -13.2344  38.4593
 T7M  H17   H  HCH2  0   0.250  -2.7929  -10.3214  38.5206
 T7M  H17A  H  HCH2  0   0.259  -2.2395  -11.6043  39.5776
 T7M  H18   H  H     0   0.243  -1.8248  -11.4454  36.5260
 T7M  H19   H  H     0   0.240   0.1504  -12.6654  36.8452
 T7M  H20   H  HCH2  0   0.254   1.0697  -12.6815  39.1727
 T7M  H20A  H  HCH2  0   0.260  -0.5387  -12.6774  39.8519
 T7M  H21   H  H     0   0.238  -0.9759  -14.9629  38.7991
 T7M  H22   H  H     0   0.235   0.8020  -16.4391  39.1926
 T7M  H23   H  HCH2  0   0.252   3.1030  -15.7541  39.0732
 T7M  H23A  H  HCH2  0   0.247   2.7092  -14.0524  39.0462
 T7M  H24   H  H     0   0.233   2.4181  -15.8745  41.5251
 T7M  H25   H  H     0   0.231   3.2129  -14.0848  42.7911
 T7M  H26   H  HCH2  0   0.240   3.2168  -12.4268  40.1948
 T7M  H26A  H  HCH2  0   0.244   3.0583  -11.8172  41.8196
 T7M  H27   H  HCH2  0   0.225   5.5502  -13.0798  40.5958
 T7M  H27A  H  HCH2  0   0.222   5.2902  -11.3776  40.8900
 T7M  H28   H  HCH2  0   0.219   5.6272  -13.5827  42.9772
 T7M  H28A  H  HCH2  0   0.220   6.7517  -12.3027  42.6006
 T7M  H29   H  HCH2  0   0.220   4.0186  -11.9721  43.9250
 T7M  H29A  H  HCH2  0   0.224   5.5760  -11.8568  44.6967
 T7M  H30   H  HCH3  0   0.225   4.6936   -9.5918  44.2827
 T7M  H30A  H  HCH3  0   0.218   6.1189   -9.8330  43.2766
 T7M  H30B  H  HCH3  0   0.222   4.5101   -9.9202  42.5672
 T7M  H31   H  HCH2  0   0.288  -0.7149   -9.2129  37.6418
 T7M  H31A  H  HCH2  0   0.266   0.7459   -8.2994  37.9888
 T7M  H32   H  HCH2  0   0.232  -1.4527   -9.0576  39.9819
 T7M  H32A  H  HCH2  0   0.245   0.1512   -9.7344  39.8714
 T7M  H33   H  HCH2  0   0.219   1.0712   -7.3895  40.4088
 T7M  H33A  H  HCH2  0   0.226  -0.5812   -6.8686  40.6575
 T7M  H34   H  HCH2  0   0.230   0.1506   -7.4037  42.8364
 T7M  H34A  H  HCH2  0   0.218  -0.8130   -8.7731  42.3616
 T7M  H35   H  HCH2  0   0.213   1.7132   -9.5764  41.4898
 T7M  H35A  H  HCH2  0   0.227   2.1398   -8.5711  42.8470
 T7M  H36   H  HCH2  0   0.224   1.9536  -10.7943  43.6899
 T7M  H36A  H  HCH2  0   0.214   0.5181   -9.9772  44.2660
 T7M  H37   H  HCH2  0   0.217  -0.7952  -10.9762  42.3758
 T7M  H37A  H  HCH2  0   0.213   0.6603  -11.7271  41.7677
 T7M  H38   H  HCH2  0   0.211   0.8852  -12.9989  43.9242
 T7M  H38A  H  HCH2  0   0.206  -0.6422  -12.3348  44.4623
 T7M  H39   H  HCH2  0   0.213  -0.2457  -14.0459  41.9596
 T7M  H39A  H  HCH2  0   0.214  -0.8070  -14.6513  43.5006
 T7M  H40   H  HCH2  0   0.206  -2.8186  -13.1877  43.3663
 T7M  H40A  H  HCH2  0   0.219  -2.2846  -12.5707  41.8186
 T7M  H41   H  HCH2  0   0.210  -2.3911  -14.8272  40.8230
 T7M  H41A  H  HCH2  0   0.210  -2.8415  -15.5137  42.3675
 T7M  HO41  H  HOH1  0   0.493   5.4293   -2.1656  36.2365
 T7M  H42   H  HCH2  0   0.212  -4.9584  -14.2574  42.3715
 T7M  H42A  H  HCH2  0   0.218  -4.4851  -13.3732  40.9427
 T7M  H43   H  HCH2  0   0.213  -6.0825  -15.1368  40.3625
 T7M  H43A  H  HCH2  0   0.217  -4.5484  -15.3648  39.5548
 T7M  HO43  H  HOH1  0   0.498   2.9148   -5.1808  35.3952
 T7M  H44   H  HCH2  0   0.215  -5.4221  -17.4991  40.3205
 T7M  H44A  H  HCH2  0   0.210  -3.9206  -17.1546  41.1375
 T7M  H45   H  HCH2  0   0.215  -5.1771  -16.4266  43.1689
 T7M  H45A  H  HCH2  0   0.208  -6.6901  -16.7013  42.3366
 T7M  H46   H  HCH3  0   0.224  -6.1208  -18.6377  43.8117
 T7M  H46A  H  HCH3  0   0.214  -6.1262  -19.1469  42.1255
 T7M  H46B  H  HCH3  0   0.214  -4.5995  -18.8610  42.9538
 T7M  C10   C  C     0   0.581  -5.4248   -7.3592  36.5738

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
 T7M  C6   C1    single  1.524  0.020  1.524
 T7M  C1   C2    single  1.521  0.020  1.521
 T7M  C1   O1    single  1.430  0.020  1.430
 T7M  C1   H1    single  0.970  0.020  1.090
 T7M  O1   P1    single  1.593  0.020  1.593
 T7M  O13  P1    single  1.597  0.020  1.597
 T7M  O11  P1    double  1.476  0.020  1.476
 T7M  P1   O12   single  1.594  0.020  1.594
 T7M  C3   C2    single  1.530  0.020  1.530
 T7M  C2   O2    single  1.402  0.020  1.402
 T7M  C2   H2    single  0.970  0.020  1.090
 T7M  O2   HO2   single  0.850  0.020  0.980
 T7M  C4   C3    single  1.525  0.020  1.525
 T7M  C3   O3    single  1.404  0.020  1.404
 T7M  C3   H3    single  0.970  0.020  1.090
 T7M  O3   HO3   single  0.850  0.020  0.980
 T7M  O4   C4    single  1.429  0.020  1.429
 T7M  C5   C4    single  1.519  0.020  1.519
 T7M  C4   H4    single  0.970  0.020  1.090
 T7M  P4   O4    single  1.609  0.020  1.609
 T7M  O42  P4    double  1.474  0.020  1.474
 T7M  O43  P4    single  1.581  0.020  1.581
 T7M  P4   O41   single  1.602  0.020  1.602
 T7M  O5   C5    single  1.417  0.020  1.417
 T7M  C5   C6    single  1.532  0.020  1.532
 T7M  C5   H5    single  0.970  0.020  1.090
 T7M  O5   HO5   single  0.850  0.020  0.980
 T7M  C6   O6    single  1.396  0.020  1.396
 T7M  C6   H6    single  0.970  0.020  1.090
 T7M  O6   HO6   single  0.850  0.020  0.980
 T7M  C8   C7    single  1.532  0.020  1.532
 T7M  C7   O13   single  1.428  0.020  1.428
 T7M  C7   H7    single  0.970  0.020  1.090
 T7M  C7   H7A   single  0.970  0.020  1.090
 T7M  O16  C8    single  1.430  0.020  1.430
 T7M  C8   C9    single  1.521  0.020  1.521
 T7M  C8   H8    single  0.970  0.020  1.090
 T7M  O18  C9    single  1.428  0.020  1.428
 T7M  C9   H9    single  0.970  0.020  1.090
 T7M  C9   H9A   single  0.970  0.020  1.090
 T7M  O16  C10   single  1.335  0.020  1.335
 T7M  C12  C10   single  1.503  0.020  1.503
 T7M  C10  O17   double  1.205  0.020  1.205
 T7M  O18  C11   single  1.328  0.020  1.328
 T7M  C11  O19   double  1.209  0.020  1.209
 T7M  C11  C31   single  1.500  0.020  1.500
 T7M  C12  C13   single  1.532  0.020  1.532
 T7M  C12  H12   single  0.970  0.020  1.090
 T7M  C12  H12A  single  0.970  0.020  1.090
 T7M  O12  HO12  single  0.850  0.020  0.980
 T7M  C13  C14   single  1.532  0.020  1.532
 T7M  C13  H13   single  0.970  0.020  1.090
 T7M  C13  H13A  single  0.970  0.020  1.090
 T7M  C15  C14   single  1.500  0.020  1.500
 T7M  C14  H14   single  0.970  0.020  1.090
 T7M  C14  H14A  single  0.970  0.020  1.090
 T7M  C15  C16   double  1.332  0.020  1.332
 T7M  C15  H15   single  0.930  0.020  1.080
 T7M  C16  C17   single  1.500  0.020  1.500
 T7M  C16  H16   single  0.930  0.020  1.080
 T7M  C18  C17   single  1.502  0.020  1.502
 T7M  C17  H17   single  0.970  0.020  1.090
 T7M  C17  H17A  single  0.970  0.020  1.090
 T7M  C18  C19   double  1.332  0.020  1.332
 T7M  C18  H18   single  0.930  0.020  1.080
 T7M  C19  C20   single  1.500  0.020  1.500
 T7M  C19  H19   single  0.930  0.020  1.080
 T7M  C20  C21   single  1.501  0.020  1.501
 T7M  C20  H20   single  0.970  0.020  1.090
 T7M  C20  H20A  single  0.970  0.020  1.090
 T7M  C21  C22   double  1.331  0.020  1.331
 T7M  C21  H21   single  0.930  0.020  1.080
 T7M  C22  C23   single  1.505  0.020  1.505
 T7M  C22  H22   single  0.930  0.020  1.080
 T7M  C23  C24   single  1.503  0.020  1.503
 T7M  C23  H23   single  0.970  0.020  1.090
 T7M  C23  H23A  single  0.970  0.020  1.090
 T7M  C24  C25   double  1.333  0.020  1.333
 T7M  C24  H24   single  0.930  0.020  1.080
 T7M  C26  C25   single  1.496  0.020  1.496
 T7M  C25  H25   single  0.930  0.020  1.080
 T7M  C26  C27   single  1.532  0.020  1.532
 T7M  C26  H26   single  0.970  0.020  1.090
 T7M  C26  H26A  single  0.970  0.020  1.090
 T7M  C27  C28   single  1.528  0.020  1.528
 T7M  C27  H27   single  0.970  0.020  1.090
 T7M  C27  H27A  single  0.970  0.020  1.090
 T7M  C28  C29   single  1.527  0.020  1.527
 T7M  C28  H28   single  0.970  0.020  1.090
 T7M  C28  H28A  single  0.970  0.020  1.090
 T7M  C29  C30   single  1.523  0.020  1.523
 T7M  C29  H29   single  0.970  0.020  1.090
 T7M  C29  H29A  single  0.970  0.020  1.090
 T7M  C30  H30   single  0.970  0.020  1.090
 T7M  C30  H30A  single  0.970  0.020  1.090
 T7M  C30  H30B  single  0.970  0.020  1.090
 T7M  C31  C32   single  1.529  0.020  1.529
 T7M  C31  H31   single  0.970  0.020  1.090
 T7M  C31  H31A  single  0.970  0.020  1.090
 T7M  C32  C33   single  1.525  0.020  1.525
 T7M  C32  H32   single  0.970  0.020  1.090
 T7M  C32  H32A  single  0.970  0.020  1.090
 T7M  C33  C34   single  1.527  0.020  1.527
 T7M  C33  H33   single  0.970  0.020  1.090
 T7M  C33  H33A  single  0.970  0.020  1.090
 T7M  C34  C35   single  1.535  0.020  1.535
 T7M  C34  H34   single  0.970  0.020  1.090
 T7M  C34  H34A  single  0.970  0.020  1.090
 T7M  C35  C36   single  1.526  0.020  1.526
 T7M  C35  H35   single  0.970  0.020  1.090
 T7M  C35  H35A  single  0.970  0.020  1.090
 T7M  C37  C36   single  1.525  0.020  1.525
 T7M  C36  H36   single  0.970  0.020  1.090
 T7M  C36  H36A  single  0.970  0.020  1.090
 T7M  C37  C38   single  1.523  0.020  1.523
 T7M  C37  H37   single  0.970  0.020  1.090
 T7M  C37  H37A  single  0.970  0.020  1.090
 T7M  C39  C38   single  1.526  0.020  1.526
 T7M  C38  H38   single  0.970  0.020  1.090
 T7M  C38  H38A  single  0.970  0.020  1.090
 T7M  C40  C39   single  1.525  0.020  1.525
 T7M  C39  H39   single  0.970  0.020  1.090
 T7M  C39  H39A  single  0.970  0.020  1.090
 T7M  C41  C40   single  1.522  0.020  1.522
 T7M  C40  H40   single  0.970  0.020  1.090
 T7M  C40  H40A  single  0.970  0.020  1.090
 T7M  C42  C41   single  1.524  0.020  1.524
 T7M  C41  H41   single  0.970  0.020  1.090
 T7M  C41  H41A  single  0.970  0.020  1.090
 T7M  O41  HO41  single  0.850  0.020  0.980
 T7M  C43  C42   single  1.527  0.020  1.527
 T7M  C42  H42   single  0.970  0.020  1.090
 T7M  C42  H42A  single  0.970  0.020  1.090
 T7M  C43  C44   single  1.527  0.020  1.527
 T7M  C43  H43   single  0.970  0.020  1.090
 T7M  C43  H43A  single  0.970  0.020  1.090
 T7M  O43  HO43  single  0.850  0.020  0.980
 T7M  C44  C45   single  1.524  0.020  1.524
 T7M  C44  H44   single  0.970  0.020  1.090
 T7M  C44  H44A  single  0.970  0.020  1.090
 T7M  C45  C46   single  1.523  0.020  1.523
 T7M  C45  H45   single  0.970  0.020  1.090
 T7M  C45  H45A  single  0.970  0.020  1.090
 T7M  C46  H46   single  0.970  0.020  1.090
 T7M  C46  H46A  single  0.970  0.020  1.090
 T7M  C46  H46B  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
 T7M  H1    C1   C6    108.72  3.000
 T7M  H1    C1   C2    108.85  3.000
 T7M  C6    C1   C2    111.48  3.000
 T7M  H1    C1   O1    109.49  3.000
 T7M  C2    C1   O1    106.99  3.000
 T7M  C6    C1   O1    111.26  3.000
 T7M  P1    O1   C1    122.03  3.000
 T7M  O13   P1   O12   100.82  3.000
 T7M  O12   P1   O11   117.28  3.000
 T7M  O13   P1   O11   116.02  3.000
 T7M  O12   P1   O1    102.47  3.000
 T7M  O11   P1   O1    115.95  3.000
 T7M  O13   P1   O1    101.86  3.000
 T7M  H2    C2   C3    108.29  3.000
 T7M  H2    C2   O2    111.12  3.000
 T7M  C3    C2   O2    110.76  3.000
 T7M  H2    C2   C1    108.99  3.000
 T7M  O2    C2   C1    107.91  3.000
 T7M  C3    C2   C1    109.76  3.000
 T7M  HO2   O2   C2    107.94  3.000
 T7M  H3    C3   C4    108.19  3.000
 T7M  H3    C3   O3    111.05  3.000
 T7M  C4    C3   O3    111.41  3.000
 T7M  H3    C3   C2    107.90  3.000
 T7M  O3    C3   C2    106.67  3.000
 T7M  C4    C3   C2    111.59  3.000
 T7M  HO3   O3   C3    109.24  3.000
 T7M  H4    C4   C5    109.74  3.000
 T7M  H4    C4   O4    110.96  3.000
 T7M  C5    C4   O4    109.76  3.000
 T7M  H4    C4   C3    108.98  3.000
 T7M  C5    C4   C3    110.05  3.000
 T7M  O4    C4   C3    107.31  3.000
 T7M  P4    O4   C4    123.46  3.000
 T7M  O43   P4   O42   117.36  3.000
 T7M  O43   P4   O41   100.21  3.000
 T7M  O42   P4   O41   115.50  3.000
 T7M  O41   P4   O4    106.87  3.000
 T7M  O43   P4   O4    106.25  3.000
 T7M  O42   P4   O4    109.67  3.000
 T7M  H5    C5   C6    109.00  3.000
 T7M  H5    C5   O5    110.11  3.000
 T7M  C6    C5   O5    110.22  3.000
 T7M  H5    C5   C4    108.79  3.000
 T7M  C6    C5   C4    109.96  3.000
 T7M  O5    C5   C4    108.75  3.000
 T7M  HO5   O5   C5    110.19  3.000
 T7M  H6    C6   O6    111.68  3.000
 T7M  H6    C6   C5    106.87  3.000
 T7M  O6    C6   C5    111.97  3.000
 T7M  H6    C6   C1    108.40  3.000
 T7M  O6    C6   C1    108.66  3.000
 T7M  C5    C6   C1    109.18  3.000
 T7M  HO6   O6   C6    108.94  3.000
 T7M  H7A   C7   H7    108.58  3.000
 T7M  H7A   C7   O13   107.68  3.000
 T7M  H7    C7   O13   111.62  3.000
 T7M  H7A   C7   C8    112.50  3.000
 T7M  H7    C7   C8    109.01  3.000
 T7M  O13   C7   C8    107.48  3.000
 T7M  H8    C8   O16   102.58  3.000
 T7M  H8    C8   C9    109.27  3.000
 T7M  O16   C8   C9    113.16  3.000
 T7M  H8    C8   C7    107.30  3.000
 T7M  C9    C8   C7    111.76  3.000
 T7M  O16   C8   C7    112.18  3.000
 T7M  H9A   C9   H9    107.96  3.000
 T7M  H9A   C9   O18   105.33  3.000
 T7M  H9    C9   O18   110.85  3.000
 T7M  H9A   C9   C8    111.46  3.000
 T7M  H9    C9   C8    108.93  3.000
 T7M  O18   C9   C8    112.20  3.000
 T7M  C31   C11  O19   123.82  3.000
 T7M  C31   C11  O18   112.62  3.000
 T7M  O19   C11  O18   123.56  3.000
 T7M  H12A  C12  H12   107.77  3.000
 T7M  H12A  C12  C13   109.22  3.000
 T7M  H12   C12  C13   109.29  3.000
 T7M  H12A  C12  C10   109.27  3.000
 T7M  H12   C12  C10   107.63  3.000
 T7M  C13   C12  C10   113.50  3.000
 T7M  HO12  O12  P1    114.40  3.000
 T7M  H13A  C13  H13   106.22  3.000
 T7M  H13A  C13  C14   109.57  3.000
 T7M  H13   C13  C14   109.49  3.000
 T7M  H13A  C13  C12   110.56  3.000
 T7M  H13   C13  C12   106.99  3.000
 T7M  C14   C13  C12   113.70  3.000
 T7M  C7    O13  P1    122.44  3.000
 T7M  H14A  C14  H14   106.34  3.000
 T7M  H14A  C14  C15   108.71  3.000
 T7M  H14   C14  C15   111.17  3.000
 T7M  H14A  C14  C13   109.24  3.000
 T7M  H14   C14  C13   109.80  3.000
 T7M  C15   C14  C13   111.42  3.000
 T7M  H15   C15  C16   117.51  3.000
 T7M  H15   C15  C14   115.36  3.000
 T7M  C16   C15  C14   127.10  3.000
 T7M  H16   C16  C17   115.05  3.000
 T7M  H16   C16  C15   118.16  3.000
 T7M  C17   C16  C15   126.76  3.000
 T7M  C10   O16  C8    121.57  3.000
 T7M  H17A  C17  H17   106.59  3.000
 T7M  H17A  C17  C18   110.93  3.000
 T7M  H17   C17  C18   109.06  3.000
 T7M  H17A  C17  C16   109.54  3.000
 T7M  H17   C17  C16   110.49  3.000
 T7M  C18   C17  C16   110.18  3.000
 T7M  H18   C18  C19   117.80  3.000
 T7M  H18   C18  C17   114.66  3.000
 T7M  C19   C18  C17   127.52  3.000
 T7M  C11   O18  C9    119.28  3.000
 T7M  H19   C19  C20   115.01  3.000
 T7M  H19   C19  C18   117.69  3.000
 T7M  C20   C19  C18   127.29  3.000
 T7M  H20A  C20  H20   106.01  3.000
 T7M  H20A  C20  C21   108.60  3.000
 T7M  H20   C20  C21   110.80  3.000
 T7M  H20A  C20  C19   110.74  3.000
 T7M  H20   C20  C19   109.21  3.000
 T7M  C21   C20  C19   111.36  3.000
 T7M  H21   C21  C22   117.96  3.000
 T7M  H21   C21  C20   114.84  3.000
 T7M  C22   C21  C20   127.19  3.000
 T7M  H22   C22  C23   115.74  3.000
 T7M  H22   C22  C21   117.62  3.000
 T7M  C23   C22  C21   126.60  3.000
 T7M  H23A  C23  H23   106.20  3.000
 T7M  H23A  C23  C24   111.23  3.000
 T7M  H23   C23  C24   108.89  3.000
 T7M  H23A  C23  C22   111.10  3.000
 T7M  H23   C23  C22   108.50  3.000
 T7M  C24   C23  C22   110.76  3.000
 T7M  H24   C24  C25   117.73  3.000
 T7M  H24   C24  C23   114.87  3.000
 T7M  C25   C24  C23   127.39  3.000
 T7M  H25   C25  C26   115.51  3.000
 T7M  H25   C25  C24   116.99  3.000
 T7M  C26   C25  C24   127.49  3.000
 T7M  H26A  C26  H26   105.76  3.000
 T7M  H26A  C26  C27   109.11  3.000
 T7M  H26   C26  C27   108.62  3.000
 T7M  H26A  C26  C25   108.84  3.000
 T7M  H26   C26  C25   111.00  3.000
 T7M  C27   C26  C25   113.22  3.000
 T7M  H27A  C27  H27   106.01  3.000
 T7M  H27A  C27  C28   109.69  3.000
 T7M  H27   C27  C28   108.83  3.000
 T7M  H27A  C27  C26   108.32  3.000
 T7M  H27   C27  C26   108.83  3.000
 T7M  C28   C27  C26   114.80  3.000
 T7M  H28A  C28  H28   105.76  3.000
 T7M  H28A  C28  C29   108.95  3.000
 T7M  H28   C28  C29   108.86  3.000
 T7M  H28A  C28  C27   108.36  3.000
 T7M  H28   C28  C27   109.62  3.000
 T7M  C29   C28  C27   114.89  3.000
 T7M  H29A  C29  H29   105.54  3.000
 T7M  H29A  C29  C30   109.28  3.000
 T7M  H29   C29  C30   109.34  3.000
 T7M  H29A  C29  C28   108.47  3.000
 T7M  H29   C29  C28   109.94  3.000
 T7M  C30   C29  C28   113.93  3.000
 T7M  H30B  C30  H30A  107.47  3.000
 T7M  H30B  C30  H30   107.20  3.000
 T7M  H30A  C30  H30   107.58  3.000
 T7M  H30B  C30  C29   111.96  3.000
 T7M  H30A  C30  C29   111.24  3.000
 T7M  H30   C30  C29   111.17  3.000
 T7M  H31A  C31  H31   107.20  3.000
 T7M  H31A  C31  C32   110.22  3.000
 T7M  H31   C31  C32   109.55  3.000
 T7M  H31A  C31  C11   107.56  3.000
 T7M  H31   C31  C11   108.74  3.000
 T7M  C32   C31  C11   113.37  3.000
 T7M  H32A  C32  H32   105.88  3.000
 T7M  H32A  C32  C33   110.33  3.000
 T7M  H32   C32  C33   109.07  3.000
 T7M  H32A  C32  C31   107.08  3.000
 T7M  H32   C32  C31   110.09  3.000
 T7M  C33   C32  C31   114.07  3.000
 T7M  H33A  C33  H33   106.11  3.000
 T7M  H33A  C33  C34   109.28  3.000
 T7M  H33   C33  C34   109.74  3.000
 T7M  H33A  C33  C32   109.40  3.000
 T7M  H33   C33  C32   110.15  3.000
 T7M  C34   C33  C32   111.99  3.000
 T7M  H34A  C34  H34   105.44  3.000
 T7M  H34A  C34  C35   110.47  3.000
 T7M  H34   C34  C35   109.25  3.000
 T7M  H34A  C34  C33   108.46  3.000
 T7M  H34   C34  C33   109.54  3.000
 T7M  C35   C34  C33   113.37  3.000
 T7M  H35A  C35  H35   105.46  3.000
 T7M  H35A  C35  C36   109.70  3.000
 T7M  H35   C35  C36   107.92  3.000
 T7M  H35A  C35  C34   109.10  3.000
 T7M  H35   C35  C34   110.03  3.000
 T7M  C36   C35  C34   114.25  3.000
 T7M  H36A  C36  H36   105.97  3.000
 T7M  H36A  C36  C37   109.91  3.000
 T7M  H36   C36  C37   108.71  3.000
 T7M  H36A  C36  C35   110.11  3.000
 T7M  H36   C36  C35   109.26  3.000
 T7M  C37   C36  C35   112.64  3.000
 T7M  H37A  C37  H37   105.82  3.000
 T7M  H37A  C37  C38   108.92  3.000
 T7M  H37   C37  C38   110.06  3.000
 T7M  H37A  C37  C36   108.50  3.000
 T7M  H37   C37  C36   109.75  3.000
 T7M  C38   C37  C36   113.49  3.000
 T7M  H38A  C38  H38   106.05  3.000
 T7M  H38A  C38  C39   109.66  3.000
 T7M  H38   C38  C39   108.74  3.000
 T7M  H38A  C38  C37   109.69  3.000
 T7M  H38   C38  C37   108.55  3.000
 T7M  C39   C38  C37   113.84  3.000
 T7M  H39A  C39  H39   105.85  3.000
 T7M  H39A  C39  C40   108.61  3.000
 T7M  H39   C39  C40   109.24  3.000
 T7M  H39A  C39  C38   109.12  3.000
 T7M  H39   C39  C38   109.04  3.000
 T7M  C40   C39  C38   114.61  3.000
 T7M  H40A  C40  H40   105.98  3.000
 T7M  H40A  C40  C41   108.73  3.000
 T7M  H40   C40  C41   109.68  3.000
 T7M  H40A  C40  C39   110.30  3.000
 T7M  H40   C40  C39   109.27  3.000
 T7M  C41   C40  C39   112.66  3.000
 T7M  H41A  C41  H41   105.91  3.000
 T7M  H41A  C41  C42   109.76  3.000
 T7M  H41   C41  C42   109.33  3.000
 T7M  H41A  C41  C40   109.15  3.000
 T7M  H41   C41  C40   109.16  3.000
 T7M  C42   C41  C40   113.26  3.000
 T7M  HO41  O41  P4    113.87  3.000
 T7M  H42A  C42  H42   105.76  3.000
 T7M  H42A  C42  C43   108.34  3.000
 T7M  H42   C42  C43   110.22  3.000
 T7M  H42A  C42  C41   109.05  3.000
 T7M  H42   C42  C41   109.31  3.000
 T7M  C43   C42  C41   113.84  3.000
 T7M  H43A  C43  H43   105.97  3.000
 T7M  H43A  C43  C44   108.63  3.000
 T7M  H43   C43  C44   108.98  3.000
 T7M  H43A  C43  C42   108.62  3.000
 T7M  H43   C43  C42   109.00  3.000
 T7M  C44   C43  C42   115.24  3.000
 T7M  HO43  O43  P4    113.13  3.000
 T7M  H44A  C44  H44   105.57  3.000
 T7M  H44A  C44  C45   109.18  3.000
 T7M  H44   C44  C45   108.82  3.000
 T7M  H44A  C44  C43   110.00  3.000
 T7M  H44   C44  C43   108.53  3.000
 T7M  C45   C44  C43   114.37  3.000
 T7M  H45A  C45  H45   106.06  3.000
 T7M  H45A  C45  C46   109.67  3.000
 T7M  H45   C45  C46   109.17  3.000
 T7M  H45A  C45  C44   109.29  3.000
 T7M  H45   C45  C44   109.94  3.000
 T7M  C46   C45  C44   112.50  3.000
 T7M  H46B  C46  H46A  107.45  3.000
 T7M  H46B  C46  H46   107.58  3.000
 T7M  H46A  C46  H46   107.63  3.000
 T7M  H46B  C46  C45   111.09  3.000
 T7M  H46A  C46  C45   111.22  3.000
 T7M  H46   C46  C45   111.67  3.000
 T7M  O17   C10  O16   123.63  3.000
 T7M  O17   C10  C12   124.80  3.000
 T7M  O16   C10  C12   111.57  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
 T7M  Var_01   O13   P1   O1   C1     96.85  30.0  3
 T7M  Var_02   O11   P1   O1   C1    -30.07  30.0  3
 T7M  Var_03   O12   P1   O1   C1   -159.10  30.0  3
 T7M  Var_04   O42   P4   O4   C4    178.92  30.0  3
 T7M  Var_05   O43   P4   O4   C4     51.14  30.0  3
 T7M  Var_06   O41   P4   O4   C4    -55.20  30.0  3
 T7M  Var_07   C17   C16  C15  C14    -0.44   0.0  2
 T7M  Var_08   C20   C19  C18  C17    -0.41   0.0  2
 T7M  Var_09   C23   C22  C21  C20     0.27   0.0  2
 T7M  Var_10   C26   C25  C24  C23    -1.91   0.0  2
 T7M  Var_11   C7    O13  P1   O1   -162.40  30.0  1
 T7M  Var_12   C8    C7   O13  P1    126.03  30.0  1
 T7M  Var_13   O11   P1   O13  C7    -35.53  30.0  3
 T7M  Var_14   O12   P1   O13  C7     92.25  30.0  3
 T7M  Var_15   C12   C10  O16  C8    177.41  30.0  3
 T7M  Var_16   O17   C10  O16  C8     -2.58  30.0  3
 T7M  Var_17   C11   O18  C9   C8     85.20  30.0  3
 T7M  Var_18   O19   C11  O18  C9     -4.60  30.0  3
 T7M  Var_19   C31   C11  O18  C9    174.80  30.0  3
 T7M  Var_20   C14   C13  C12  C10    58.86  30.0  3
 T7M  Var_21   C33   C32  C31  C11   -55.92  30.0  3
 T7M  Var_22   C15   C14  C13  C12   163.18  30.0  3
 T7M  Var_23   O16   C10  C12  C13    75.99  30.0  3
 T7M  Var_24   O17   C10  C12  C13  -104.01  30.0  3
 T7M  Var_25   C16   C15  C14  C13    94.66  30.0  3
 T7M  Var_26   C18   C17  C16  C15  -113.24  30.0  3
 T7M  Var_27   C19   C18  C17  C16  -110.47  30.0  2
 T7M  Var_28   C21   C20  C19  C18   111.74  30.0  3
 T7M  Var_29   C32   C31  C11  O18   -59.24  30.0  3
 T7M  Var_30   C22   C21  C20  C19   124.40  30.0  3
 T7M  Var_31   C32   C31  C11  O19   120.16  30.0  3
 T7M  Var_32   C24   C23  C22  C21    93.52  30.0  3
 T7M  Var_33   C25   C24  C23  C22  -123.39  30.0  3
 T7M  Var_34   C27   C26  C25  C24  -107.90  30.0  2
 T7M  Var_35   C28   C27  C26  C25   -57.61  30.0  3
 T7M  Var_36   C29   C28  C27  C26   -54.55  30.0  3
 T7M  Var_37   C30   C29  C28  C27   -57.71  30.0  3
 T7M  Var_38   C34   C33  C32  C31  -171.98  30.0  3
 T7M  Var_39   C35   C34  C33  C32    76.68  30.0  3
 T7M  Var_40   C36   C35  C34  C33  -142.14  30.0  3
 T7M  Var_41   C37   C36  C35  C34    72.16  30.0  3
 T7M  Var_42   C38   C37  C36  C35   176.09  30.0  2
 T7M  Var_43   C39   C38  C37  C36  -173.89  30.0  3
 T7M  Var_44   C40   C39  C38  C37   -66.57  30.0  2
 T7M  Var_45   C41   C40  C39  C38   179.59  30.0  2
 T7M  Var_46   C42   C41  C40  C39   176.33  30.0  1
 T7M  Var_47   C43   C42  C41  C40   171.09  30.0  2
 T7M  Var_48   C44   C43  C42  C41    56.96  30.0  1
 T7M  Var_49   C45   C44  C43  C42    60.08  30.0  3
 T7M  Var_50   C46   C45  C44  C43   176.83  30.0  3
 T7M  Var_51   H16   C16  C15  C14  -178.32   0.0  2
 T7M  Var_52   H15   C15  C16  C17   177.42   0.0  2
 T7M  Var_53   H19   C19  C18  C17   178.39   0.0  2
 T7M  Var_54   H18   C18  C19  C20  -178.57   0.0  2
 T7M  Var_55   H22   C22  C21  C20   177.91   0.0  2
 T7M  Var_56   H21   C21  C22  C23  -178.75   0.0  2
 T7M  Var_57   H25   C25  C24  C23   179.02   0.0  2
 T7M  Var_58   H24   C24  C25  C26   179.26   0.0  2
 T7M  Var_59   H7    C7   O13  P1      6.54  30.0  1
 T7M  Var_60   H7A   C7   O13  P1   -112.53  30.0  1
 T7M  Var_61   H13   C13  C12  C10   179.87  30.0  3
 T7M  Var_62   H13A  C13  C12  C10   -64.88  30.0  3
 T7M  Var_63   H9    C9   O18  C11   -36.83  30.0  3
 T7M  Var_64   H9A   C9   O18  C11  -153.36  30.0  3
 T7M  Var_65   H32   C32  C31  C11    67.06  30.0  3
 T7M  Var_66   H32A  C32  C31  C11  -178.29  30.0  3
 T7M  Var_67   H14   C14  C13  C12   -73.21  30.0  3
 T7M  Var_68   H14A  C14  C13  C12    43.05  30.0  3
 T7M  Var_69   H15   C15  C14  C13   -83.24  30.0  3
 T7M  Var_70   H12   C12  C13  C14   -61.28  30.0  2
 T7M  Var_71   H12A  C12  C13  C14  -178.96  30.0  2
 T7M  Var_72   H13   C13  C14  C15    43.58  30.0  1
 T7M  Var_73   H13A  C13  C14  C15   -72.55  30.0  1
 T7M  Var_74   H17   C17  C16  C15     7.33  30.0  3
 T7M  Var_75   H17A  C17  C16  C15   124.46  30.0  3
 T7M  Var_76   H14   C14  C15  C16   -28.17  30.0  3
 T7M  Var_77   H14A  C14  C15  C16  -144.90  30.0  3
 T7M  Var_78   H18   C18  C17  C16    67.74  30.0  2
 T7M  Var_79   H12   C12  C10  O16  -162.93  30.0  1
 T7M  Var_80   H12A  C12  C10  O16   -46.16  30.0  1
 T7M  Var_81   H12   C12  C10  O17    17.07  30.0  1
 T7M  Var_82   H12A  C12  C10  O17   133.83  30.0  1
 T7M  Var_83   H16   C16  C17  C18    64.69  30.0  1
 T7M  Var_84   H20   C20  C19  C18  -125.58  30.0  3
 T7M  Var_85   H20A  C20  C19  C18    -9.21  30.0  3
 T7M  Var_86   H31   C31  C11  O18    62.87  30.0  3
 T7M  Var_87   H31A  C31  C11  O18   178.64  30.0  3
 T7M  Var_88   H17   C17  C18  C19   128.10  30.0  3
 T7M  Var_89   H17A  C17  C18  C19    11.00  30.0  3
 T7M  Var_90   H21   C21  C20  C19   -56.55  30.0  3
 T7M  Var_91   H31   C31  C11  O19  -117.74  30.0  3
 T7M  Var_92   H31A  C31  C11  O19    -1.96  30.0  3
 T7M  Var_93   H19   C19  C20  C21   -67.08  30.0  1
 T7M  Var_94   H23   C23  C22  C21  -147.01  30.0  3
 T7M  Var_95   H23A  C23  C22  C21   -30.62  30.0  3
 T7M  Var_96   H20   C20  C21  C22     2.64  30.0  1
 T7M  Var_97   H20A  C20  C21  C22  -113.41  30.0  1
 T7M  Var_98   H24   C24  C23  C22    55.47  30.0  3
 T7M  Var_99   H22   C22  C23  C24   -84.16  30.0  2
 T7M  Var_100  H26   C26  C25  C24    14.57  30.0  2
 T7M  Var_101  H26A  C26  C25  C24   130.57  30.0  2
 T7M  Var_102  H23   C23  C24  C25   117.37  30.0  1
 T7M  Var_103  H23A  C23  C24  C25     0.67  30.0  1
 T7M  Var_104  H27   C27  C26  C25    64.61  30.0  3
 T7M  Var_105  H27A  C27  C26  C25   179.44  30.0  3
 T7M  Var_106  H28   C28  C27  C26    68.38  30.0  3
 T7M  Var_107  H28A  C28  C27  C26  -176.64  30.0  3
 T7M  Var_108  H25   C25  C26  C27    71.18  30.0  3
 T7M  Var_109  H29   C29  C28  C27    65.41  30.0  3
 T7M  Var_110  H29A  C29  C28  C27  -179.65  30.0  3
 T7M  Var_111  H26   C26  C27  C28   178.60  30.0  2
 T7M  Var_112  H26A  C26  C27  C28    63.76  30.0  2
 T7M  Var_113  H30   C30  C29  C28  -176.41  30.0  3
 T7M  Var_114  H30A  C30  C29  C28   -56.55  30.0  3
 T7M  Var_115  H30B  C30  C29  C28    63.72  30.0  3
 T7M  Var_116  H27   C27  C28  C29  -176.77  30.0  1
 T7M  Var_117  H27A  C27  C28  C29    67.67  30.0  1
 T7M  Var_118  H28   C28  C29  C30   178.95  30.0  2
 T7M  Var_119  H28A  C28  C29  C30    64.06  30.0  2
 T7M  Var_120  H33   C33  C32  C31   -49.56  30.0  3
 T7M  Var_121  H33A  C33  C32  C31    66.71  30.0  3
 T7M  Var_122  H34   C34  C33  C32  -161.01  30.0  3
 T7M  Var_123  H34A  C34  C33  C32   -46.41  30.0  3
 T7M  Var_124  H31   C31  C32  C33  -177.58  30.0  2
 T7M  Var_125  H31A  C31  C32  C33    64.70  30.0  2
 T7M  Var_126  H35   C35  C34  C33   -20.57  30.0  3
 T7M  Var_127  H35A  C35  C34  C33    94.67  30.0  3
 T7M  Var_128  H32   C32  C33  C34    64.48  30.0  2
 T7M  Var_129  H32A  C32  C33  C34   -51.42  30.0  2
 T7M  Var_130  H36   C36  C35  C34  -166.90  30.0  3
 T7M  Var_131  H36A  C36  C35  C34   -50.91  30.0  3
 T7M  Var_132  H33   C33  C34  C35   -45.97  30.0  2
 T7M  Var_133  H33A  C33  C34  C35  -161.94  30.0  2
 T7M  Var_134  H37   C37  C36  C35   -60.31  30.0  2
 T7M  Var_135  H37A  C37  C36  C35    54.87  30.0  2
 T7M  Var_136  H34   C34  C35  C36    95.39  30.0  1
 T7M  Var_137  H34A  C34  C35  C36   -20.17  30.0  1
 T7M  Var_138  H38   C38  C37  C36   -52.63  30.0  3
 T7M  Var_139  H38A  C38  C37  C36    62.82  30.0  3
 T7M  Var_140  H35   C35  C36  C37   -50.56  30.0  2
 T7M  Var_141  H35A  C35  C36  C37  -164.97  30.0  2
 T7M  Var_142  H39   C39  C38  C37    56.21  30.0  2
 T7M  Var_143  H39A  C39  C38  C37   171.40  30.0  2
 T7M  Var_144  H36   C36  C37  C38    54.84  30.0  3
 T7M  Var_145  H36A  C36  C37  C38   -60.73  30.0  3
 T7M  Var_146  H40   C40  C39  C38   -58.23  30.0  2
 T7M  Var_147  H40A  C40  C39  C38    57.89  30.0  2
 T7M  Var_148  H37   C37  C38  C39    62.68  30.0  2
 T7M  Var_149  H37A  C37  C38  C39   -52.91  30.0  2
 T7M  Var_150  H41   C41  C40  C39   -61.61  30.0  1
 T7M  Var_151  H41A  C41  C40  C39    53.72  30.0  1
 T7M  Var_152  H38   C38  C39  C40   172.27  30.0  3
 T7M  Var_153  H38A  C38  C39  C40    56.73  30.0  3
 T7M  Var_154  H42   C42  C41  C40   -65.19  30.0  2
 T7M  Var_155  H42A  C42  C41  C40    49.99  30.0  2
 T7M  Var_156  H39   C39  C40  C41    56.91  30.0  3
 T7M  Var_157  H39A  C39  C40  C41   -58.10  30.0  3
 T7M  Var_158  H43   C43  C42  C41   179.82  30.0  1
 T7M  Var_159  H43A  C43  C42  C41   -65.15  30.0  1
 T7M  Var_160  H40   C40  C41  C42    54.38  30.0  3
 T7M  Var_161  H40A  C40  C41  C42   -61.09  30.0  3
 T7M  Var_162  H44   C44  C43  C42  -178.23  30.0  3
 T7M  Var_163  H44A  C44  C43  C42   -63.19  30.0  3
 T7M  Var_164  H41   C41  C42  C43    49.13  30.0  3
 T7M  Var_165  H41A  C41  C42  C43   -66.64  30.0  3
 T7M  Var_166  H45   C45  C44  C43   -61.27  30.0  3
 T7M  Var_167  H45A  C45  C44  C43    54.75  30.0  3
 T7M  Var_168  H42   C42  C43  C44   -66.27  30.0  3
 T7M  Var_169  H42A  C42  C43  C44   178.45  30.0  3
 T7M  Var_170  H46   C46  C45  C44   179.97  30.0  3
 T7M  Var_171  H46A  C46  C45  C44   -59.76  30.0  3
 T7M  Var_172  H46B  C46  C45  C44    59.87  30.0  3
 T7M  Var_173  H43   C43  C44  C45   -62.79  30.0  2
 T7M  Var_174  H43A  C43  C44  C45  -177.81  30.0  2
 T7M  Var_175  H44   C44  C45  C46    55.30  30.0  1
 T7M  Var_176  H44A  C44  C45  C46   -59.46  30.0  1
 T7M  Var_177  H16   C16  C15  H15    -0.46   0.0  2
 T7M  Var_178  H19   C19  C18  H18     0.22   0.0  2
 T7M  Var_179  H22   C22  C21  H21    -1.11   0.0  2
 T7M  Var_180  H25   C25  C24  H24     0.18   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
 T7M  chir_01  C1  C6   C2   O1   positiv
 T7M  chir_03  C2  C1   C3   O2   negativ
 T7M  chir_04  C3  O3   C2   C4   positiv
 T7M  chir_05  C4  O4   C5   C3   positiv
 T7M  chir_06  C5  O5   C4   C6   positiv
 T7M  chir_07  C6  O6   C5   C1   positiv
 T7M  chir_08  C8  O16  C7   C9   negativ
 T7M  chir_09  P1  O13  O11  O12  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
 T7M  plan-1  C12  0.020
 T7M  plan-1  O16  0.020
 T7M  plan-1  O17  0.020
 T7M  plan-1  C10  0.020
 T7M  plan-2  C11  0.020
 T7M  plan-2  O18  0.020
 T7M  plan-2  O19  0.020
 T7M  plan-2  C31  0.020
 T7M  plan-3  C14  0.020
 T7M  plan-3  C15  0.020
 T7M  plan-3  C16  0.020
 T7M  plan-3  C17  0.020
 T7M  plan-3  H15  0.020
 T7M  plan-3  H16  0.020
 T7M  plan-4  C17  0.020
 T7M  plan-4  C18  0.020
 T7M  plan-4  C19  0.020
 T7M  plan-4  C20  0.020
 T7M  plan-4  H18  0.020
 T7M  plan-4  H19  0.020
 T7M  plan-5  C20  0.020
 T7M  plan-5  C21  0.020
 T7M  plan-5  C22  0.020
 T7M  plan-5  C23  0.020
 T7M  plan-5  H21  0.020
 T7M  plan-5  H22  0.020
 T7M  plan-6  C23  0.020
 T7M  plan-6  C24  0.020
 T7M  plan-6  C25  0.020
 T7M  plan-6  C26  0.020
 T7M  plan-6  H24  0.020
 T7M  plan-6  H25  0.020

