# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug 17 16:04:04 2020
#
#   Final geometry file: /net/cci/nigel/work/qm/PBEh-3c.None.CPCM/t/T7X.cif
#   Ligand name: (2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](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
T7X        T7X '(2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate' ligand 143 61 .
2020-08-17 2020-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_T7X
#
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
T7X         C1     C   CH1    0   0.053   -2.8540    5.2936   -0.7762
T7X         O1     O   O2     0  -0.618   -1.7693    5.2200    0.1163
T7X         P1     P   P      0   1.362   -1.2910    6.5235    0.9858
T7X         C2     C   CH1    0   0.027   -2.8454    4.0213   -1.6156
T7X         O2     O   OH1    0  -0.672   -1.6160    3.9563   -2.2951
T7X         C3     C   CH1    0  -0.012   -4.0113    4.0354   -2.6008
T7X         O3     O   OH1    0  -0.679   -3.9577    2.8201   -3.3168
T7X         C4     C   CH1    0  -0.000   -5.3430    4.2069   -1.8800
T7X         O4     O   OH1    0  -0.682   -6.4175    4.2791   -2.7969
T7X         C5     C   CH1    0   0.013   -5.3234    5.5028   -1.0796
T7X         O5     O   OH1    0  -0.678   -6.5269    5.7044   -0.3782
T7X         C6     C   CH1    0  -0.045   -4.1898    5.4806   -0.0576
T7X         O6     O   OH1    0  -0.648   -4.3607    4.4440    0.8748
T7X         C7     C   CH2    0  -0.187    1.1924    6.6686    1.8640
T7X         C8     C   CH1    0  -0.041    1.8508    5.5728    2.6847
T7X         C9     C   CH2    0  -0.186    0.9147    4.7396    3.5325
T7X         C11    C   C      0   0.616   -0.9327    3.3115    3.2221
T7X         O11    O   O      0  -0.784   -1.7444    6.4163    2.4093
T7X         C12    C   CH2    0  -0.586    4.3999    3.9439    0.5607
T7X         O12    O   OP    -1  -0.796   -1.5788    7.7732    0.2065
T7X         C13    C   CH2    0  -0.418    5.9115    4.0105    0.4142
T7X         O13    O   O2     0  -0.605    0.3115    6.1675    0.8863
T7X         C14    C   CH2    0  -0.495    6.4193    2.9897   -0.6054
T7X         C15    C   C1     0  -0.212    7.8975    3.0986   -0.8085
T7X         C16    C   C1     0  -0.204    8.8333    2.2121   -0.4741
T7X         O16    O   O2     0  -0.466    2.5816    4.6733    1.8418
T7X         C17    C   CH2    0  -0.577    8.6325    0.8668    0.1631
T7X         O17    O   O      0  -0.451    4.4378    5.9190    1.9370
T7X         C18    C   C1     0  -0.202    8.9815   -0.2327   -0.7991
T7X         O18    O   O2     0  -0.450    0.1389    3.8923    2.6966
T7X         C19    C   C1     0  -0.209    9.9979   -1.0894   -0.7177
T7X         O19    O   O      0  -0.469   -1.2289    3.4024    4.3895
T7X         C20    C   CH2    0  -0.569   11.0207   -1.1880    0.3775
T7X         C21    C   C1     0  -0.200   10.8202   -2.4438    1.1754
T7X         C22    C   C1     0  -0.203   11.6685   -3.4667    1.2080
T7X         C23    C   CH2    0  -0.556   11.4478   -4.7461    1.9615
T7X         C24    C   C1     0  -0.209   11.3387   -5.9081    1.0170
T7X         C25    C   C1     0  -0.205   12.2090   -6.9101    0.9373
T7X         C26    C   CH2    0  -0.481   12.1378   -8.0359   -0.0449
T7X         C27    C   CH2    0  -0.413   13.3142   -8.0255   -1.0223
T7X         C31    C   CH2    0  -0.614   -1.7089    2.5548    2.1867
T7X         C32    C   CH2    0  -0.411   -2.7042    1.5524    2.7474
T7X         C33    C   CH2    0  -0.424   -3.4825    0.8735    1.6282
T7X         C34    C   CH2    0  -0.412   -4.5007   -0.1426    2.1282
T7X         C35    C   CH2    0  -0.411   -5.2591   -0.8291    1.0002
T7X         C36    C   CH2    0  -0.412   -6.2868   -1.8408    1.4920
T7X         C37    C   CH2    0  -0.412   -7.0290   -2.5440    0.3636
T7X         C38    C   CH2    0  -0.412   -8.0564   -3.5548    0.8583
T7X         C39    C   CH2    0  -0.412   -8.7927   -4.2689   -0.2671
T7X         C40    C   CH2    0  -0.412   -9.8177   -5.2798    0.2324
T7X         C41    C   CH2    0  -0.412  -10.5530   -6.0008   -0.8893
T7X         H1     H   HCH1   0   0.229   -2.7330    6.1519   -1.4517
T7X         H2     H   HCH1   0   0.218   -2.9675    3.1544   -0.9489
T7X         H3     H   HOH1   0   0.446   -1.6451    3.1858   -2.8722
T7X         H4     H   HCH1   0   0.213   -3.8725    4.8881   -3.2839
T7X         H5     H   HOH1   0   0.456   -4.4724    2.9136   -4.1240
T7X         H6     H   HCH1   0   0.221   -5.4831    3.3658   -1.1885
T7X         H7     H   HOH1   0   0.461   -6.7900    3.4009   -2.9121
T7X         H8     H   HCH1   0   0.210   -5.1371    6.3355   -1.7769
T7X         H9     H   HOH1   0   0.450   -7.2546    5.5188   -0.9827
T7X         H10    H   HCH1   0   0.236   -4.1712    6.4595    0.4445
T7X         H11    H   HOH1   0   0.449   -5.2394    4.5305    1.2596
T7X         H12    H   HCH2   0   0.224    0.7015    7.3458    2.5705
T7X         H13    H   HCH2   0   0.238    1.9711    7.2527    1.3648
T7X         H14    H   HCH1   0   0.264    2.5289    6.0737    3.3829
T7X         H15    H   HCH2   0   0.248    1.4935    4.1344    4.2356
T7X         H16    H   HCH2   0   0.243    0.2789    5.4135    4.1079
T7X         H17    H   HCH2   0   0.271    4.0818    2.9444    0.8681
T7X         H18    H   HCH2   0   0.279    3.9196    4.1206   -0.4087
T7X         H20    H   HCH2   0   0.233    6.2144    5.0140    0.1069
T7X         H21    H   HCH2   0   0.234    6.3885    3.8206    1.3789
T7X         H22    H   HCH2   0   0.236    6.1316    1.9840   -0.2921
T7X         H23    H   HCH2   0   0.236    5.9173    3.1694   -1.5623
T7X         H24    H   H      0   0.234    8.2300    4.0276   -1.2646
T7X         H25    H   H      0   0.237    9.8679    2.4603   -0.6936
T7X         H26    H   HCH2   0   0.252    9.2478    0.8059    1.0641
T7X         H27    H   HCH2   0   0.253    7.5970    0.7409    0.4869
T7X         H28    H   H      0   0.239    8.3256   -0.3048   -1.6620
T7X         H29    H   H      0   0.238   10.1027   -1.8282   -1.5069
T7X         H30    H   HCH2   0   0.251   12.0227   -1.1895   -0.0614
T7X         H32    H   H      0   0.236    9.8923   -2.5019    1.7406
T7X         H34    H   H      0   0.234   12.5902   -3.4108    0.6323
T7X         H36    H   HCH2   0   0.244   12.2766   -4.9164    2.6554
T7X         H38    H   H      0   0.232   10.4901   -5.8853    0.3363
T7X         H40    H   H      0   0.228   13.0624   -6.9196    1.6132
T7X         H42    H   HCH2   0   0.225   12.1352   -8.9915    0.4913
T7X         H43    H   HCH2   0   0.226   11.1978   -7.9886   -0.6027
T7X         H44    H   HCH2   0   0.215   13.3111   -7.0811   -1.5761
T7X         H45    H   HCH2   0   0.213   14.2542   -8.0456   -0.4603
T7X         H47    H   HCH2   0   0.319   -2.2377    3.3029    1.5908
T7X         H48    H   HCH2   0   0.247   -1.0130    2.0668    1.4991
T7X         H49    H   HCH2   0   0.216   -2.1871    0.7979    3.3478
T7X         H50    H   HCH2   0   0.217   -3.4027    2.0573    3.4194
T7X         H51    H   HCH2   0   0.221   -3.9934    1.6398    1.0357
T7X         H52    H   HCH2   0   0.206   -2.7817    0.3788    0.9463
T7X         H53    H   HCH2   0   0.207   -3.9926   -0.8985    2.7372
T7X         H54    H   HCH2   0   0.206   -5.2130    0.3550    2.7956
T7X         H55    H   HCH2   0   0.205   -5.7604   -0.0725    0.3861
T7X         H56    H   HCH2   0   0.206   -4.5448   -1.3307    0.3378
T7X         H57    H   HCH2   0   0.206   -5.7870   -2.5883    2.1180
T7X         H58    H   HCH2   0   0.206   -7.0093   -1.3361    2.1430
T7X         H59    H   HCH2   0   0.206   -7.5280   -1.7979   -0.2648
T7X         H60    H   HCH2   0   0.206   -6.3057   -3.0505   -0.2853
T7X         H61    H   HCH2   0   0.206   -7.5574   -4.2961    1.4924
T7X         H62    H   HCH2   0   0.206   -8.7829   -3.0469    1.5024
T7X         H63    H   HCH2   0   0.206   -9.2930   -3.5289   -0.9018
T7X         H64    H   HCH2   0   0.206   -8.0662   -4.7773   -0.9108
T7X         H65    H   HCH2   0   0.206   -9.3169   -6.0170    0.8699
T7X         H66    H   HCH2   0   0.206  -10.5453   -4.7705    0.8742
T7X         H67    H   HCH2   0   0.206  -11.0555   -5.2649   -1.5268
T7X         H68    H   HCH2   0   0.206   -9.8258   -6.5105   -1.5312
T7X         C28    C   CH2    0  -0.408   13.2856   -9.1912   -2.0023
T7X         C29    C   CH2    0  -0.420   14.4536   -9.1778   -2.9806
T7X         C30    C   CH3    0  -0.662   14.4181  -10.3377   -3.9660
T7X         C42    C   CH2    0  -0.412  -11.5752   -7.0118   -0.3841
T7X         C43    C   CH2    0  -0.412  -12.3113   -7.7385   -1.5016
T7X         C44    C   CH2    0  -0.412  -13.3309   -8.7491   -0.9903
T7X         C45    C   CH2    0  -0.406  -14.0689   -9.4806   -2.1033
T7X         C46    C   CH2    0  -0.419  -15.0872  -10.4904   -1.5872
T7X         H31    H   HCH2   0   0.249   10.9653   -0.3182    1.0351
T7X         H33    H   HCH2   0   0.244   10.5383   -4.6636    2.5643
T7X         H35    H   HCH2   0   0.208   13.2882  -10.1348   -1.4452
T7X         H37    H   HCH2   0   0.208   12.3435   -9.1734   -2.5618
T7X         H39    H   HCH2   0   0.211   14.4528   -8.2310   -3.5298
T7X         H41    H   HCH2   0   0.211   15.3935   -9.2004   -2.4202
T7X         H46    H   HCH3   0   0.216   14.4411  -11.2978   -3.4469
T7X         H69    H   HCH3   0   0.216   13.5092  -10.3137   -4.5700
T7X         H70    H   HCH3   0   0.226   15.2691  -10.3103   -4.6472
T7X         H71    H   HCH2   0   0.206  -11.0719   -7.7457    0.2553
T7X         H72    H   HCH2   0   0.206  -12.3025   -6.5015    0.2571
T7X         H73    H   HCH2   0   0.206  -12.8163   -7.0058   -2.1409
T7X         H74    H   HCH2   0   0.206  -11.5846   -8.2494   -2.1430
T7X         H75    H   HCH2   0   0.206  -12.8251   -9.4800   -0.3495
T7X         H76    H   HCH2   0   0.206  -14.0573   -8.2374   -0.3491
T7X         H77    H   HCH2   0   0.206  -14.5760   -8.7511   -2.7446
T7X         H78    H   HCH2   0   0.206  -13.3435   -9.9938   -2.7446
T7X         H79    H   HCH2   0   0.210  -14.5800  -11.2179   -0.9458
T7X         H80    H   HCH2   0   0.210  -15.8115   -9.9766   -0.9473
T7X         C47    C   CH3    0  -0.662  -15.8205  -11.2192   -2.7044
T7X         H81    H   HCH3   0   0.216  -16.3635  -10.5189   -3.3417
T7X         H82    H   HCH3   0   0.216  -15.1237  -11.7679   -3.3405
T7X         H83    H   HCH3   0   0.225  -16.5424  -11.9352   -2.3096
T7X         C10    C   C      0   0.611    3.8408    4.9583    1.5203
#
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
T7X   O2      C2    single        1.406 0.020     1.406
T7X   O3      C3    single        1.412 0.020     1.412
T7X   C2      C3    single        1.526 0.020     1.526
T7X   C2      C1    single        1.524 0.020     1.524
T7X   O1      C1    single        1.407 0.020     1.407
T7X   O1      P1    single        1.638 0.020     1.638
T7X   O11     P1    deloc         1.498 0.020     1.498
T7X   O6      C6    single        1.405 0.020     1.405
T7X   C3      C4    single        1.524 0.020     1.524
T7X   C1      C6    single        1.528 0.020     1.528
T7X   C7      C8    single        1.519 0.020     1.519
T7X   C7      O13   single        1.408 0.020     1.408
T7X   P1      O13   single        1.645 0.020     1.645
T7X   P1      O12   deloc         1.501 0.020     1.501
T7X   O17     C10   double        1.205 0.020     1.205
T7X   C6      C5    single        1.526 0.020     1.526
T7X   C4      O4    single        1.414 0.020     1.414
T7X   C4      C5    single        1.523 0.020     1.523
T7X   C8      O16   single        1.433 0.020     1.433
T7X   C8      C9    single        1.513 0.020     1.513
T7X   O16     C10   single        1.330 0.020     1.330
T7X   C10     C12   single        1.504 0.020     1.504
T7X   C5      O5    single        1.407 0.020     1.407
T7X   C9      O18   single        1.421 0.020     1.421
T7X   C14     C13   single        1.530 0.020     1.530
T7X   C14     C15   single        1.496 0.020     1.496
T7X   C13     C12   single        1.520 0.020     1.520
T7X   O18     C11   single        1.327 0.020     1.327
T7X   C17     C16   single        1.502 0.020     1.502
T7X   C17     C18   single        1.502 0.020     1.502
T7X   C15     C16   double        1.332 0.020     1.332
T7X   C11     O19   double        1.208 0.020     1.208
T7X   C11     C31   single        1.499 0.020     1.499
T7X   C20     C21   single        1.501 0.020     1.501
T7X   C20     C19   single        1.502 0.020     1.502
T7X   C22     C21   double        1.329 0.020     1.329
T7X   C22     C23   single        1.501 0.020     1.501
T7X   C31     C32   single        1.520 0.020     1.520
T7X   C23     C24   single        1.501 0.020     1.501
T7X   C24     C25   double        1.330 0.020     1.330
T7X   C18     C19   double        1.332 0.020     1.332
T7X   C25     C26   single        1.496 0.020     1.496
T7X   C32     C33   single        1.523 0.020     1.523
T7X   C33     C34   single        1.523 0.020     1.523
T7X   C26     C27   single        1.529 0.020     1.529
T7X   C35     C34   single        1.523 0.020     1.523
T7X   C35     C36   single        1.524 0.020     1.524
T7X   C37     C36   single        1.523 0.020     1.523
T7X   C37     C38   single        1.524 0.020     1.524
T7X   C41     C40   single        1.523 0.020     1.523
T7X   C39     C38   single        1.523 0.020     1.523
T7X   C39     C40   single        1.524 0.020     1.524
T7X   C1      H1    single        0.970 0.020     1.090
T7X   C2      H2    single        0.970 0.020     1.090
T7X   O2      H3    single        0.850 0.020     0.980
T7X   C3      H4    single        0.970 0.020     1.090
T7X   O3      H5    single        0.850 0.020     0.980
T7X   C4      H6    single        0.970 0.020     1.090
T7X   O4      H7    single        0.850 0.020     0.980
T7X   C5      H8    single        0.970 0.020     1.090
T7X   O5      H9    single        0.850 0.020     0.980
T7X   C6      H10   single        0.970 0.020     1.090
T7X   O6      H11   single        0.850 0.020     0.980
T7X   C7      H12   single        0.970 0.020     1.090
T7X   C7      H13   single        0.970 0.020     1.090
T7X   C8      H14   single        0.970 0.020     1.090
T7X   C9      H15   single        0.970 0.020     1.090
T7X   C9      H16   single        0.970 0.020     1.090
T7X   C12     H17   single        0.970 0.020     1.090
T7X   C12     H18   single        0.970 0.020     1.090
T7X   C13     H20   single        0.970 0.020     1.090
T7X   C13     H21   single        0.970 0.020     1.090
T7X   C14     H22   single        0.970 0.020     1.090
T7X   C14     H23   single        0.970 0.020     1.090
T7X   C15     H24   single        0.930 0.020     1.080
T7X   C16     H25   single        0.930 0.020     1.080
T7X   C17     H26   single        0.970 0.020     1.090
T7X   C17     H27   single        0.970 0.020     1.090
T7X   C18     H28   single        0.930 0.020     1.080
T7X   C19     H29   single        0.930 0.020     1.080
T7X   C20     H30   single        0.970 0.020     1.090
T7X   C21     H32   single        0.930 0.020     1.080
T7X   C22     H34   single        0.930 0.020     1.080
T7X   C23     H36   single        0.970 0.020     1.090
T7X   C24     H38   single        0.930 0.020     1.080
T7X   C25     H40   single        0.930 0.020     1.080
T7X   C26     H42   single        0.970 0.020     1.090
T7X   C26     H43   single        0.970 0.020     1.090
T7X   C27     H44   single        0.970 0.020     1.090
T7X   C27     H45   single        0.970 0.020     1.090
T7X   C31     H47   single        0.970 0.020     1.090
T7X   C31     H48   single        0.970 0.020     1.090
T7X   C32     H49   single        0.970 0.020     1.090
T7X   C32     H50   single        0.970 0.020     1.090
T7X   C33     H51   single        0.970 0.020     1.090
T7X   C33     H52   single        0.970 0.020     1.090
T7X   C34     H53   single        0.970 0.020     1.090
T7X   C34     H54   single        0.970 0.020     1.090
T7X   C35     H55   single        0.970 0.020     1.090
T7X   C35     H56   single        0.970 0.020     1.090
T7X   C36     H57   single        0.970 0.020     1.090
T7X   C36     H58   single        0.970 0.020     1.090
T7X   C37     H59   single        0.970 0.020     1.090
T7X   C37     H60   single        0.970 0.020     1.090
T7X   C38     H61   single        0.970 0.020     1.090
T7X   C38     H62   single        0.970 0.020     1.090
T7X   C39     H63   single        0.970 0.020     1.090
T7X   C39     H64   single        0.970 0.020     1.090
T7X   C40     H65   single        0.970 0.020     1.090
T7X   C40     H66   single        0.970 0.020     1.090
T7X   C41     H67   single        0.970 0.020     1.090
T7X   C41     H68   single        0.970 0.020     1.090
T7X   C27     C28   single        1.523 0.020     1.523
T7X   C28     C29   single        1.524 0.020     1.524
T7X   C29     C30   single        1.522 0.020     1.522
T7X   C41     C42   single        1.524 0.020     1.524
T7X   C42     C43   single        1.523 0.020     1.523
T7X   C43     C44   single        1.524 0.020     1.524
T7X   C44     C45   single        1.523 0.020     1.523
T7X   C45     C46   single        1.524 0.020     1.524
T7X   C20     H31   single        0.970 0.020     1.090
T7X   C23     H33   single        0.970 0.020     1.090
T7X   C28     H35   single        0.970 0.020     1.090
T7X   C28     H37   single        0.970 0.020     1.090
T7X   C29     H39   single        0.970 0.020     1.090
T7X   C29     H41   single        0.970 0.020     1.090
T7X   C30     H46   single        0.970 0.020     1.090
T7X   C30     H69   single        0.970 0.020     1.090
T7X   C30     H70   single        0.970 0.020     1.090
T7X   C42     H71   single        0.970 0.020     1.090
T7X   C42     H72   single        0.970 0.020     1.090
T7X   C43     H73   single        0.970 0.020     1.090
T7X   C43     H74   single        0.970 0.020     1.090
T7X   C44     H75   single        0.970 0.020     1.090
T7X   C44     H76   single        0.970 0.020     1.090
T7X   C45     H77   single        0.970 0.020     1.090
T7X   C45     H78   single        0.970 0.020     1.090
T7X   C46     H79   single        0.970 0.020     1.090
T7X   C46     H80   single        0.970 0.020     1.090
T7X   C46     C47   single        1.522 0.020     1.522
T7X   C47     H81   single        0.970 0.020     1.090
T7X   C47     H82   single        0.970 0.020     1.090
T7X   C47     H83   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
T7X   H1      C1      C6          106.84 3.000
T7X   H1      C1      C2          108.23 3.000
T7X   C6      C1      C2          111.47 3.000
T7X   H1      C1      O1          110.24 3.000
T7X   C6      C1      O1          112.46 3.000
T7X   C2      C1      O1          107.54 3.000
T7X   P1      O1      C1          121.35 3.000
T7X   O13     P1      O12         109.62 3.000
T7X   O12     P1      O11         119.68 3.000
T7X   O13     P1      O11         109.69 3.000
T7X   O12     P1      O1          109.33 3.000
T7X   O13     P1      O1           94.60 3.000
T7X   O11     P1      O1          111.04 3.000
T7X   H2      C2      C3          108.27 3.000
T7X   H2      C2      O2          110.69 3.000
T7X   C3      C2      O2          110.87 3.000
T7X   H2      C2      C1          108.86 3.000
T7X   C3      C2      C1          110.08 3.000
T7X   O2      C2      C1          108.04 3.000
T7X   H3      O2      C2          107.46 3.000
T7X   H4      C3      C4          108.44 3.000
T7X   H4      C3      O3          110.32 3.000
T7X   C4      C3      O3          111.72 3.000
T7X   H4      C3      C2          108.13 3.000
T7X   C4      C3      C2          111.30 3.000
T7X   O3      C3      C2          106.88 3.000
T7X   H5      O3      C3          108.76 3.000
T7X   H6      C4      C5          108.81 3.000
T7X   H6      C4      O4          110.52 3.000
T7X   C5      C4      O4          107.88 3.000
T7X   H6      C4      C3          108.86 3.000
T7X   C5      C4      C3          109.45 3.000
T7X   O4      C4      C3          111.28 3.000
T7X   H7      O4      C4          109.00 3.000
T7X   H8      C5      C6          108.01 3.000
T7X   H8      C5      O5          110.59 3.000
T7X   C6      C5      O5          107.66 3.000
T7X   H8      C5      C4          108.21 3.000
T7X   O5      C5      C4          111.88 3.000
T7X   C6      C5      C4          110.43 3.000
T7X   H9      O5      C5          107.78 3.000
T7X   H10     C6      O6          110.84 3.000
T7X   H10     C6      C5          107.77 3.000
T7X   O6      C6      C5          111.40 3.000
T7X   H10     C6      C1          107.98 3.000
T7X   C5      C6      C1          109.64 3.000
T7X   O6      C6      C1          109.16 3.000
T7X   H11     O6      C6          108.05 3.000
T7X   H13     C7      H12         106.46 3.000
T7X   H13     C7      O13         108.57 3.000
T7X   H12     C7      O13         112.81 3.000
T7X   H13     C7      C8          108.85 3.000
T7X   H12     C7      C8          106.97 3.000
T7X   O13     C7      C8          112.92 3.000
T7X   H14     C8      O16         110.27 3.000
T7X   H14     C8      C9          106.13 3.000
T7X   O16     C8      C9          107.42 3.000
T7X   H14     C8      C7          106.44 3.000
T7X   C9      C8      C7          115.58 3.000
T7X   O16     C8      C7          110.86 3.000
T7X   H16     C9      H15         108.14 3.000
T7X   H16     C9      O18         111.14 3.000
T7X   H15     C9      O18         109.71 3.000
T7X   H16     C9      C8          108.42 3.000
T7X   H15     C9      C8          109.73 3.000
T7X   O18     C9      C8          109.67 3.000
T7X   C31     C11     O19         125.35 3.000
T7X   C31     C11     O18         111.44 3.000
T7X   O19     C11     O18         123.21 3.000
T7X   H18     C12     H17         105.58 3.000
T7X   H18     C12     C13         110.08 3.000
T7X   H17     C12     C13         110.89 3.000
T7X   H18     C12     C10         107.01 3.000
T7X   H17     C12     C10         109.21 3.000
T7X   C13     C12     C10         113.68 3.000
T7X   H21     C13     H20         106.68 3.000
T7X   H21     C13     C14         109.12 3.000
T7X   H20     C13     C14         109.48 3.000
T7X   H21     C13     C12         109.96 3.000
T7X   H20     C13     C12         110.07 3.000
T7X   C14     C13     C12         111.42 3.000
T7X   C7      O13     P1          119.37 3.000
T7X   H23     C14     H22         106.32 3.000
T7X   H23     C14     C15         108.80 3.000
T7X   H22     C14     C15         111.49 3.000
T7X   H23     C14     C13         108.70 3.000
T7X   H22     C14     C13         109.63 3.000
T7X   C15     C14     C13         111.71 3.000
T7X   H24     C15     C16         117.34 3.000
T7X   H24     C15     C14         114.92 3.000
T7X   C16     C15     C14         127.72 3.000
T7X   H25     C16     C17         114.69 3.000
T7X   H25     C16     C15         117.80 3.000
T7X   C17     C16     C15         127.50 3.000
T7X   C10     O16     C8          119.36 3.000
T7X   H27     C17     H26         106.44 3.000
T7X   H27     C17     C18         109.01 3.000
T7X   H26     C17     C18         110.89 3.000
T7X   H27     C17     C16         110.84 3.000
T7X   H26     C17     C16         108.93 3.000
T7X   C18     C17     C16         110.66 3.000
T7X   H28     C18     C19         117.82 3.000
T7X   H28     C18     C17         114.65 3.000
T7X   C19     C18     C17         127.52 3.000
T7X   C11     O18     C9          117.96 3.000
T7X   H29     C19     C20         114.81 3.000
T7X   H29     C19     C18         117.83 3.000
T7X   C20     C19     C18         127.34 3.000
T7X   H31     C20     H30         106.81 3.000
T7X   H31     C20     C21         109.85 3.000
T7X   H30     C20     C21         109.54 3.000
T7X   H31     C20     C19         110.63 3.000
T7X   H30     C20     C19         109.35 3.000
T7X   C21     C20     C19         110.58 3.000
T7X   H32     C21     C22         119.37 3.000
T7X   H32     C21     C20         115.76 3.000
T7X   C22     C21     C20         124.85 3.000
T7X   H34     C22     C23         115.71 3.000
T7X   H34     C22     C21         119.21 3.000
T7X   C23     C22     C21         125.05 3.000
T7X   H33     C23     H36         106.97 3.000
T7X   H33     C23     C24         110.15 3.000
T7X   H36     C23     C24         109.48 3.000
T7X   H33     C23     C22         109.54 3.000
T7X   H36     C23     C22         109.85 3.000
T7X   C24     C23     C22         110.77 3.000
T7X   H38     C24     C25         119.26 3.000
T7X   H38     C24     C23         115.72 3.000
T7X   C25     C24     C23         124.99 3.000
T7X   H40     C25     C26         116.00 3.000
T7X   H40     C25     C24         118.85 3.000
T7X   C26     C25     C24         125.13 3.000
T7X   H43     C26     H42         106.57 3.000
T7X   H43     C26     C27         109.56 3.000
T7X   H42     C26     C27         108.69 3.000
T7X   H43     C26     C25         110.07 3.000
T7X   H42     C26     C25         109.58 3.000
T7X   C27     C26     C25         112.20 3.000
T7X   C28     C27     H45         109.40 3.000
T7X   C28     C27     H44         109.55 3.000
T7X   H45     C27     H44         106.13 3.000
T7X   C28     C27     C26         113.05 3.000
T7X   H45     C27     C26         109.39 3.000
T7X   H44     C27     C26         109.08 3.000
T7X   H48     C31     H47         105.70 3.000
T7X   H48     C31     C32         110.76 3.000
T7X   H47     C31     C32         109.62 3.000
T7X   H48     C31     C11         109.28 3.000
T7X   H47     C31     C11         106.36 3.000
T7X   C32     C31     C11         114.66 3.000
T7X   H50     C32     H49         106.45 3.000
T7X   H50     C32     C33         109.34 3.000
T7X   H49     C32     C33         109.72 3.000
T7X   H50     C32     C31         109.92 3.000
T7X   H49     C32     C31         110.35 3.000
T7X   C33     C32     C31         110.95 3.000
T7X   H52     C33     H51         106.12 3.000
T7X   H52     C33     C34         109.31 3.000
T7X   H51     C33     C34         109.43 3.000
T7X   H52     C33     C32         109.37 3.000
T7X   H51     C33     C32         108.91 3.000
T7X   C34     C33     C32         113.44 3.000
T7X   H54     C34     H53         106.04 3.000
T7X   H54     C34     C35         109.40 3.000
T7X   H53     C34     C35         109.37 3.000
T7X   H54     C34     C33         109.37 3.000
T7X   H53     C34     C33         109.44 3.000
T7X   C35     C34     C33         112.99 3.000
T7X   H56     C35     H55         105.99 3.000
T7X   H56     C35     C36         109.32 3.000
T7X   H55     C35     C36         109.32 3.000
T7X   H56     C35     C34         109.24 3.000
T7X   H55     C35     C34         109.37 3.000
T7X   C36     C35     C34         113.34 3.000
T7X   H58     C36     H57         106.00 3.000
T7X   H58     C36     C37         109.37 3.000
T7X   H57     C36     C37         109.31 3.000
T7X   H58     C36     C35         109.31 3.000
T7X   H57     C36     C35         109.25 3.000
T7X   C37     C36     C35         113.34 3.000
T7X   H60     C37     H59         106.01 3.000
T7X   H60     C37     C38         109.31 3.000
T7X   H59     C37     C38         109.32 3.000
T7X   H60     C37     C36         109.30 3.000
T7X   H59     C37     C36         109.42 3.000
T7X   C38     C37     C36         113.23 3.000
T7X   H62     C38     H61         105.98 3.000
T7X   H62     C38     C39         109.34 3.000
T7X   H61     C38     C39         109.31 3.000
T7X   H62     C38     C37         109.29 3.000
T7X   H61     C38     C37         109.24 3.000
T7X   C39     C38     C37         113.40 3.000
T7X   H64     C39     H63         106.01 3.000
T7X   H64     C39     C40         109.31 3.000
T7X   H63     C39     C40         109.31 3.000
T7X   H64     C39     C38         109.34 3.000
T7X   H63     C39     C38         109.40 3.000
T7X   C40     C39     C38         113.21 3.000
T7X   H66     C40     H65         105.99 3.000
T7X   H66     C40     C41         109.32 3.000
T7X   H65     C40     C41         109.31 3.000
T7X   H66     C40     C39         109.29 3.000
T7X   H65     C40     C39         109.24 3.000
T7X   C41     C40     C39         113.42 3.000
T7X   C42     C41     H68         109.32 3.000
T7X   C42     C41     H67         109.32 3.000
T7X   H68     C41     H67         106.02 3.000
T7X   C42     C41     C40         113.19 3.000
T7X   H68     C41     C40         109.35 3.000
T7X   H67     C41     C40         109.39 3.000
T7X   H37     C28     H35         106.00 3.000
T7X   H37     C28     C29         109.33 3.000
T7X   H35     C28     C29         109.40 3.000
T7X   H37     C28     C27         109.40 3.000
T7X   H35     C28     C27         109.38 3.000
T7X   C29     C28     C27         113.08 3.000
T7X   H41     C29     H39         105.99 3.000
T7X   H41     C29     C30         109.62 3.000
T7X   H39     C29     C30         109.53 3.000
T7X   H41     C29     C28         109.23 3.000
T7X   H39     C29     C28         109.22 3.000
T7X   C30     C29     C28         113.02 3.000
T7X   H70     C30     H69         107.67 3.000
T7X   H70     C30     H46         107.62 3.000
T7X   H69     C30     H46         107.46 3.000
T7X   H70     C30     C29         111.53 3.000
T7X   H69     C30     C29         111.15 3.000
T7X   H46     C30     C29         111.21 3.000
T7X   H72     C42     H71         105.98 3.000
T7X   H72     C42     C43         109.32 3.000
T7X   H71     C42     C43         109.31 3.000
T7X   H72     C42     C41         109.29 3.000
T7X   H71     C42     C41         109.25 3.000
T7X   C43     C42     C41         113.43 3.000
T7X   H74     C43     H73         106.02 3.000
T7X   H74     C43     C44         109.33 3.000
T7X   H73     C43     C44         109.32 3.000
T7X   H74     C43     C42         109.36 3.000
T7X   H73     C43     C42         109.38 3.000
T7X   C44     C43     C42         113.18 3.000
T7X   H76     C44     H75         105.98 3.000
T7X   H76     C44     C45         109.32 3.000
T7X   H75     C44     C45         109.31 3.000
T7X   H76     C44     C43         109.28 3.000
T7X   H75     C44     C43         109.25 3.000
T7X   C45     C44     C43         113.43 3.000
T7X   H78     C45     H77         106.00 3.000
T7X   H78     C45     C46         109.28 3.000
T7X   H77     C45     C46         109.27 3.000
T7X   H78     C45     C44         109.39 3.000
T7X   H77     C45     C44         109.41 3.000
T7X   C46     C45     C44         113.24 3.000
T7X   C47     C46     H80         109.58 3.000
T7X   C47     C46     H79         109.58 3.000
T7X   H80     C46     H79         106.03 3.000
T7X   C47     C46     C45         112.99 3.000
T7X   H80     C46     C45         109.21 3.000
T7X   H79     C46     C45         109.22 3.000
T7X   H83     C47     H82         107.67 3.000
T7X   H83     C47     H81         107.65 3.000
T7X   H82     C47     H81         107.45 3.000
T7X   H83     C47     C46         111.56 3.000
T7X   H82     C47     C46         111.16 3.000
T7X   H81     C47     C46         111.16 3.000
T7X   O17     C10     O16         123.77 3.000
T7X   O16     C10     C12         111.19 3.000
T7X   O17     C10     C12         125.03 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
T7X Var_01         O11     P1      O1      C1          103.53  30.0 3
T7X Var_02         C17     C16     C15     C14           1.51   0.0 2
T7X Var_03         C20     C19     C18     C17           1.85   0.0 2
T7X Var_04         C23     C22     C21     C20        -177.49   0.0 2
T7X Var_05         C26     C25     C24     C23        -177.00   0.0 2
T7X Var_06         C8      C7      O13     P1          116.23  30.0 1
T7X Var_07         O17     C10     O16     C8            2.78  30.0 3
T7X Var_08         O19     C11     O18     C9           -4.76  30.0 3
T7X Var_09         C14     C13     C12     C10        -178.15  30.0 1
T7X Var_10         C33     C32     C31     C11         177.76  30.0 3
T7X Var_11         C15     C14     C13     C12         176.98  30.0 1
T7X Var_12         C16     C15     C14     C13         112.72  30.0 3
T7X Var_13         C18     C17     C16     C15         111.74  30.0 1
T7X Var_14         C19     C18     C17     C16         112.60  30.0 3
T7X Var_15         C21     C20     C19     C18         110.07  30.0 2
T7X Var_16         C32     C31     C11     O18         163.45  30.0 3
T7X Var_17         C22     C21     C20     C19         113.16  30.0 3
T7X Var_18         C24     C23     C22     C21         115.55  30.0 3
T7X Var_19         C25     C24     C23     C22         114.09  30.0 3
T7X Var_20         C27     C26     C25     C24         114.93  30.0 3
T7X Var_21         C28     C27     C26     C25         178.09  30.0 3
T7X Var_22         C29     C28     C27     C26         179.72  30.0 3
T7X Var_23         C30     C29     C28     C27        -179.58  30.0 3
T7X Var_24         C34     C33     C32     C31        -179.87  30.0 3
T7X Var_25         C35     C34     C33     C32        -179.20  30.0 3
T7X Var_26         C36     C35     C34     C33        -179.61  30.0 1
T7X Var_27         C37     C36     C35     C34        -179.05  30.0 3
T7X Var_28         C38     C37     C36     C35        -179.98  30.0 1
T7X Var_29         C39     C38     C37     C36        -179.51  30.0 3
T7X Var_30         C40     C39     C38     C37         179.93  30.0 1
T7X Var_31         C41     C40     C39     C38        -179.77  30.0 3
T7X Var_32         C42     C41     C40     C39         179.92  30.0 1
T7X Var_33         C43     C42     C41     C40        -179.86  30.0 3
T7X Var_34         C44     C43     C42     C41         179.94  30.0 3
T7X Var_35         C45     C44     C43     C42        -179.92  30.0 3
T7X Var_36         C46     C45     C44     C43         179.99  30.0 3
T7X Var_37         C47     C46     C45     C44        -179.94  30.0 3
T7X Var_38         H15     C9      O18     C11          74.12  30.0 1
T7X Var_39         H46     C30     C29     C28         -59.28  30.0 3
T7X Var_40         H81     C47     C46     C45         -59.83  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
T7X chir_01   C1      C2      O1      C6    positiv
T7X chir_03   C2      O2      C1      C3    negativ
T7X chir_04   C3      O3      C2      C4    positiv
T7X chir_05   C4      O4      C3      C5    negativ
T7X chir_06   C5      O5      C4      C6    positiv
T7X chir_07   C6      O6      C5      C1    positiv
T7X chir_08   C8      O16     C9      C7    positiv
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
T7X plan-1    C12 0.020
T7X plan-1    O16 0.020
T7X plan-1    O17 0.020
T7X plan-1    C10 0.020
T7X plan-2    C14 0.020
T7X plan-2    C15 0.020
T7X plan-2    C16 0.020
T7X plan-2    C17 0.020
T7X plan-2    H24 0.020
T7X plan-2    H25 0.020
T7X plan-3    C11 0.020
T7X plan-3    O18 0.020
T7X plan-3    O19 0.020
T7X plan-3    C31 0.020
T7X plan-4    C20 0.020
T7X plan-4    C21 0.020
T7X plan-4    C22 0.020
T7X plan-4    C23 0.020
T7X plan-4    H32 0.020
T7X plan-4    H34 0.020
T7X plan-5    C23 0.020
T7X plan-5    C24 0.020
T7X plan-5    C25 0.020
T7X plan-5    C26 0.020
T7X plan-5    H38 0.020
T7X plan-5    H40 0.020
T7X plan-6    C17 0.020
T7X plan-6    C18 0.020
T7X plan-6    C19 0.020
T7X plan-6    C20 0.020
T7X plan-6    H28 0.020
T7X plan-6    H29 0.020
