# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 23 14:14:39 2020
#   Inital geometry file: a 352 line input string
#   Ligand name: N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCC[C@@H]2C[C@H]2CCCCCCCCCC
#
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
 07P  07P  N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide  ligand  171  64  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_07P
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
 07P  CCL   C  CH3   0  -0.663   23.6861  11.9941   0.2464
 07P  CCK   C  CH2   0  -0.419   22.7102  11.1933  -0.6049
 07P  CCJ   C  CH2   0  -0.406   21.7258  10.3796   0.2267
 07P  CCI   C  CH2   0  -0.411   20.7414   9.5787  -0.6167
 07P  CCH   C  CH2   0  -0.411   19.7480   8.7758   0.2144
 07P  CCG   C  CH2   0  -0.411   18.7570   7.9852  -0.6310
 07P  CCF   C  CH2   0  -0.411   17.7551   7.1904   0.1976
 07P  CCE   C  CH2   0  -0.414   16.7528   6.4174  -0.6505
 07P  CCD   C  CH2   0  -0.412   15.7431   5.6292   0.1747
 07P  CCC   C  CH2   0  -0.424   14.7177   4.8924  -0.6795
 07P  CCB   C  CH1   0  -0.237   13.7089   4.1296   0.1407
 07P  CCA   C  CH2   0  -0.481   14.0206   2.7424   0.6239
 07P  CBZ   C  CH1   0  -0.237   12.9730   2.9591  -0.4302
 07P  CBY   C  CH2   0  -0.424   11.5199   2.7318  -0.0979
 07P  CAH   C  CH2   0  -0.412   11.0990   1.2706  -0.2049
 07P  CAI   C  CH2   0  -0.413    9.6540   1.0413   0.2202
 07P  CAJ   C  CH2   0  -0.412    9.1780  -0.3955   0.0446
 07P  CAF   C  CH2   0  -0.414    7.7795  -0.6223   0.6047
 07P  CAE   C  CH2   0  -0.407    7.2322  -2.0219   0.3520
 07P  CAD   C  CH2   0  -0.453    5.8886  -2.2404   1.0385
 07P  CAC   C  CH1   0   0.053    5.1950  -3.5357   0.6324
 07P  OAG   O  OH1   0  -0.665    6.0137  -4.6668   0.8383
 07P  CAB   C  CH1   0  -0.178    3.8482  -3.7184   1.3573
 07P  CAA   C  CH2   0  -0.135    3.1287  -5.0038   0.9726
 07P  O1    O  O2    0  -0.499    2.8155  -4.9216  -0.4027
 07P  C1    C  CH1   0   0.260    1.9890  -5.9221  -0.8963
 07P  O5    O  O2    0  -0.501    0.6866  -5.8513  -0.3839
 07P  C5    C  CH1   0  -0.009   -0.0050  -4.6503  -0.6854
 07P  C6    C  CH2   0  -0.160   -1.3591  -4.7069  -0.0106
 07P  O6    O  OH1   0  -0.662   -1.1667  -4.7140   1.3843
 07P  C4    C  CH1   0  -0.001   -0.1202  -4.4316  -2.1890
 07P  O4    O  OH1   0  -0.673   -0.9776  -5.4062  -2.7301
 07P  C3    C  CH1   0   0.002    1.2702  -4.4971  -2.8185
 07P  O3    O  OH1   0  -0.677    1.1102  -4.3941  -4.2138
 07P  C2    C  CH1   0  -0.019    1.9577  -5.7979  -2.4221
 07P  O2    O  OH1   0  -0.668    3.2439  -5.8034  -2.9897
 07P  NAW   N  NH1   0  -0.628    2.9759  -2.5912   1.1132
 07P  CAX   C  C     0   0.541    2.4049  -1.8356   2.0704
 07P  OAY   O  O     0  -0.502    2.6471  -1.9655   3.2631
 07P  CAZ   C  CH2   0  -0.566    1.3796  -0.8451   1.5696
 07P  CBA   C  CH2   0  -0.440   -0.0223  -1.2825   2.0025
 07P  CBB   C  CH2   0  -0.416   -1.1256  -0.4771   1.3312
 07P  CBC   C  CH2   0  -0.415   -2.5156  -0.9291   1.7605
 07P  CBD   C  CH2   0  -0.412   -3.6402  -0.1766   1.0622
 07P  CBE   C  CH2   0  -0.412   -5.0267  -0.6212   1.5106
 07P  CBF   C  CH2   0  -0.412   -6.1559   0.1245   0.8113
 07P  CBG   C  CH2   0  -0.412   -7.5410  -0.3152   1.2690
 07P  CBH   C  CH2   0  -0.412   -8.6720   0.4285   0.5704
 07P  CBI   C  CH2   0  -0.412  -10.0563  -0.0102   1.0313
 07P  CBJ   C  CH2   0  -0.412  -11.1883   0.7322   0.3327
 07P  CBK   C  CH2   0  -0.412  -12.5723   0.2931   0.7943
 07P  CBL   C  CH2   0  -0.412  -13.7046   1.0342   0.0949
 07P  CBM   C  CH2   0  -0.412  -15.0885   0.5943   0.5560
 07P  CBN   C  CH2   0  -0.412  -16.2208   1.3339  -0.1450
 07P  CBO   C  CH2   0  -0.412  -17.6049   0.8929   0.3146
 07P  CBP   C  CH2   0  -0.412  -18.7369   1.6309  -0.3885
 07P  CBQ   C  CH2   0  -0.412  -20.1213   1.1891   0.0693
 07P  CBR   C  CH2   0  -0.412  -21.2527   1.9255  -0.6363
 07P  CBS   C  CH2   0  -0.412  -22.6376   1.4832  -0.1805
 07P  CBT   C  CH2   0  -0.412  -23.7680   2.2184  -0.8891
 07P  CBU   C  CH2   0  -0.412  -25.1538   1.7760  -0.4358
 07P  CBV   C  CH2   0  -0.407  -26.2825   2.5107  -1.1474
 07P  CBW   C  CH2   0  -0.418  -27.6700   2.0697  -0.6973
 07P  CBX   C  CH3   0  -0.663  -28.7888   2.8106  -1.4162
 07P  H1    H  HCH3  0   0.215   23.1594  12.6870   0.9057
 07P  H2    H  HCH3  0   0.216   24.2900  11.3379   0.8756
 07P  H3    H  HCH3  0   0.226   24.3695  12.5798  -0.3695
 07P  H4    H  HCH2  0   0.210   22.1547  11.8708  -1.2612
 07P  H5    H  HCH2  0   0.210   23.2672  10.5214  -1.2653
 07P  H6    H  HCH2  0   0.206   22.2810   9.6988   0.8819
 07P  H7    H  HCH2  0   0.205   21.1713  11.0532   0.8901
 07P  H8    H  HCH2  0   0.206   20.1931  10.2604  -1.2767
 07P  H9    H  HCH2  0   0.206   21.2955   8.9000  -1.2749
 07P  H10   H  HCH2  0   0.206   20.2944   8.0892   0.8708
 07P  H11   H  HCH2  0   0.206   19.1985   9.4548   0.8761
 07P  H12   H  HCH2  0   0.206   18.2157   8.6731  -1.2904
 07P  H13   H  HCH2  0   0.206   19.3051   7.3025  -1.2900
 07P  H14   H  HCH2  0   0.206   18.2939   6.4939   0.8498
 07P  H15   H  HCH2  0   0.206   17.2148   7.8727   0.8636
 07P  H16   H  HCH2  0   0.206   16.2187   7.1167  -1.3040
 07P  H17   H  HCH2  0   0.207   17.2908   5.7327  -1.3159
 07P  H18   H  HCH2  0   0.211   16.2706   4.9101   0.8106
 07P  H19   H  HCH2  0   0.207   15.2210   6.3110   0.8554
 07P  H20   H  HCH2  0   0.216   14.1961   5.6136  -1.3185
 07P  H21   H  HCH2  0   0.210   15.2326   4.2032  -1.3580
 07P  H22   H  HCH1  0   0.233   13.1358   4.7481   0.8281
 07P  H23   H  HCH2  0   0.237   14.9685   2.3046   0.3306
 07P  H24   H  HCH2  0   0.236   13.6882   2.4524   1.6143
 07P  H25   H  HCH1  0   0.234   13.2564   2.6731  -1.4407
 07P  H26   H  HCH2  0   0.210   11.3240   3.0925   0.9183
 07P  H27   H  HCH2  0   0.217   10.8930   3.3388  -0.7601
 07P  H28   H  HCH2  0   0.207   11.2407   0.9264  -1.2353
 07P  H29   H  HCH2  0   0.211   11.7626   0.6586   0.4148
 07P  H30   H  HCH2  0   0.206    9.5419   1.3343   1.2704
 07P  H31   H  HCH2  0   0.207    8.9970   1.7081  -0.3491
 07P  H32   H  HCH2  0   0.207    9.1966  -0.6571  -1.0192
 07P  H33   H  HCH2  0   0.206    9.8792  -1.0778   0.5372
 07P  H34   H  HCH2  0   0.208    7.7930  -0.4264   1.6828
 07P  H35   H  HCH2  0   0.207    7.0911   0.1137   0.1745
 07P  H36   H  HCH2  0   0.210    7.1229  -2.1789  -0.7269
 07P  H37   H  HCH2  0   0.212    7.9563  -2.7652   0.6965
 07P  H38   H  HCH2  0   0.217    6.0234  -2.2189   2.1273
 07P  H39   H  HCH2  0   0.228    5.2272  -1.4031   0.8015
 07P  H40   H  HCH1  0   0.226    5.0113  -3.5047  -0.4473
 07P  H41   H  HOH1  0   0.443    6.2927  -4.6758   1.7607
 07P  H42   H  HCH1  0   0.262    4.0365  -3.7564   2.4335
 07P  H43   H  HCH2  0   0.224    3.7577  -5.8773   1.1782
 07P  H44   H  HCH2  0   0.227    2.2234  -5.0914   1.5822
 07P  H45   H  HCH1  0   0.231    2.3577  -6.9138  -0.5996
 07P  H46   H  HCH1  0   0.217    0.5389  -3.7893  -0.2737
 07P  H47   H  HCH2  0   0.200   -1.9326  -3.8289  -0.3357
 07P  H48   H  HCH2  0   0.215   -1.9079  -5.5945  -0.3449
 07P  H49   H  HOH1  0   0.457   -2.0314  -4.7201   1.8043
 07P  H50   H  HCH1  0   0.231   -0.5228  -3.4194  -2.3487
 07P  H51   H  HOH1  0   0.451   -0.9095  -5.3580  -3.6901
 07P  H52   H  HCH1  0   0.219    1.8574  -3.6509  -2.4336
 07P  H53   H  HOH1  0   0.454    1.9425  -4.6399  -4.6322
 07P  H54   H  HCH1  0   0.233    1.3595  -6.6371  -2.7996
 07P  H55   H  HOH1  0   0.460    3.5341  -6.7145  -3.0906
 07P  H56   H  HNH1  0   0.394    2.7182  -2.4150   0.1555
 07P  H57   H  HCH2  0   0.260    1.6084   0.1412   1.9788
 07P  H58   H  HCH2  0   0.240    1.4186  -0.7546   0.4810
 07P  H59   H  HCH2  0   0.238   -0.1664  -2.3414   1.7671
 07P  H60   H  HCH2  0   0.226   -0.1097  -1.1958   3.0888
 07P  H61   H  HCH2  0   0.214   -0.9996   0.5878   1.5537
 07P  H62   H  HCH2  0   0.210   -1.0326  -0.5745   0.2437
 07P  H63   H  HCH2  0   0.206   -2.6185  -2.0026   1.5642
 07P  H64   H  HCH2  0   0.210   -2.6159  -0.8103   2.8450
 07P  H65   H  HCH2  0   0.208   -3.5279   0.8979   1.2446
 07P  H66   H  HCH2  0   0.207   -3.5480  -0.3107  -0.0213
 07P  H67   H  HCH2  0   0.206   -5.1368  -1.6968   1.3327
 07P  H68   H  HCH2  0   0.207   -5.1177  -0.4838   2.5939
 07P  H69   H  HCH2  0   0.206   -6.0426   1.2006   0.9838
 07P  H70   H  HCH2  0   0.206   -6.0690  -0.0182  -0.2717
 07P  H71   H  HCH2  0   0.206   -7.6538  -1.3916   1.0980
 07P  H72   H  HCH2  0   0.206   -7.6271  -0.1714   2.3519
 07P  H73   H  HCH2  0   0.206   -8.5585   1.5051   0.7399
 07P  H74   H  HCH2  0   0.206   -8.5872   0.2832  -0.5124
 07P  H75   H  HCH2  0   0.206  -10.1694  -1.0869   0.8626
 07P  H76   H  HCH2  0   0.206  -10.1410   0.1357   2.1141
 07P  H77   H  HCH2  0   0.206  -11.0753   1.8090   0.5013
 07P  H78   H  HCH2  0   0.206  -11.1038   0.5861  -0.7500
 07P  H79   H  HCH2  0   0.206  -12.6848  -0.7839   0.6266
 07P  H80   H  HCH2  0   0.206  -12.6570   0.4400   1.8769
 07P  H81   H  HCH2  0   0.206  -13.5925   2.1111   0.2629
 07P  H82   H  HCH2  0   0.206  -13.6195   0.8875  -0.9877
 07P  H83   H  HCH2  0   0.206  -15.2000  -0.4829   0.3891
 07P  H84   H  HCH2  0   0.206  -15.1741   0.7420   1.6384
 07P  H85   H  HCH2  0   0.206  -16.1099   2.4110   0.0225
 07P  H86   H  HCH2  0   0.206  -16.1344   1.1868  -1.2274
 07P  H87   H  HCH2  0   0.206  -17.7151  -0.1845   0.1482
 07P  H88   H  HCH2  0   0.206  -17.6921   1.0412   1.3968
 07P  H89   H  HCH2  0   0.206  -18.6272   2.7083  -0.2216
 07P  H90   H  HCH2  0   0.206  -18.6489   1.4830  -1.4707
 07P  H91   H  HCH2  0   0.206  -20.2304   0.1114  -0.0964
 07P  H92   H  HCH2  0   0.206  -20.2102   1.3382   1.1513
 07P  H93   H  HCH2  0   0.206  -21.1440   3.0032  -0.4702
 07P  H94   H  HCH2  0   0.206  -21.1628   1.7768  -1.7182
 07P  H95   H  HCH2  0   0.206  -22.7458   0.4053  -0.3453
 07P  H96   H  HCH2  0   0.206  -22.7286   1.6334   0.9011
 07P  H97   H  HCH2  0   0.206  -23.6601   3.2962  -0.7238
 07P  H98   H  HCH2  0   0.206  -23.6759   2.0686  -1.9707
 07P  H99   H  HCH2  0   0.206  -25.2614   0.6980  -0.6001
 07P  H100  H  HCH2  0   0.206  -25.2470   1.9271   0.6455
 07P  H101  H  HCH2  0   0.205  -26.1750   3.5888  -0.9830
 07P  H102  H  HCH2  0   0.205  -26.1885   2.3603  -2.2288
 07P  H103  H  HCH2  0   0.210  -27.7773   0.9930  -0.8618
 07P  H104  H  HCH2  0   0.210  -27.7640   2.2209   0.3826
 07P  H105  H  HCH3  0   0.216  -28.7378   2.6505  -2.4949
 07P  H106  H  HCH3  0   0.226  -29.7719   2.4801  -1.0794
 07P  H107  H  HCH3  0   0.216  -28.7245   3.8864  -1.2420

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
 07P  CCL  CCK   single  1.523  0.020  1.523
 07P  CCK  CCJ   single  1.524  0.020  1.524
 07P  CCJ  CCI   single  1.524  0.020  1.524
 07P  CCI  CCH   single  1.524  0.020  1.524
 07P  CCH  CCG   single  1.524  0.020  1.524
 07P  OAG  CAC   single  1.411  0.020  1.411
 07P  O2   C2    single  1.406  0.020  1.406
 07P  CCG  CCF   single  1.524  0.020  1.524
 07P  C1   C2    single  1.531  0.020  1.531
 07P  C1   O5    single  1.401  0.020  1.401
 07P  C1   O1    single  1.388  0.020  1.388
 07P  C2   C3    single  1.524  0.020  1.524
 07P  O5   C5    single  1.418  0.020  1.418
 07P  CAA  O1    single  1.413  0.020  1.413
 07P  CAA  CAB   single  1.522  0.020  1.522
 07P  CAC  CAB   single  1.540  0.020  1.540
 07P  CAC  CAD   single  1.524  0.020  1.524
 07P  CCF  CCE   single  1.524  0.020  1.524
 07P  O4   C4    single  1.406  0.020  1.406
 07P  CAB  NAW   single  1.446  0.020  1.446
 07P  O3   C3    single  1.408  0.020  1.408
 07P  C3   C4    single  1.528  0.020  1.528
 07P  CAE  CAD   single  1.525  0.020  1.525
 07P  CAE  CAF   single  1.524  0.020  1.524
 07P  CAF  CAJ   single  1.523  0.020  1.523
 07P  C5   C4    single  1.524  0.020  1.524
 07P  C5   C6    single  1.514  0.020  1.514
 07P  CCD  CCE   single  1.524  0.020  1.524
 07P  CCD  CCC   single  1.524  0.020  1.524
 07P  C6   O6    single  1.408  0.020  1.408
 07P  NAW  CAX   single  1.347  0.020  1.347
 07P  CBZ  CCA   single  1.502  0.020  1.502
 07P  CBZ  CBY   single  1.508  0.020  1.508
 07P  CBZ  CCB   single  1.496  0.020  1.496
 07P  CAH  CBY   single  1.524  0.020  1.524
 07P  CAH  CAI   single  1.524  0.020  1.524
 07P  CCA  CCB   single  1.502  0.020  1.502
 07P  CAJ  CAI   single  1.524  0.020  1.524
 07P  CCC  CCB   single  1.507  0.020  1.507
 07P  OAY  CAX   double  1.224  0.020  1.224
 07P  CAX  CAZ   single  1.511  0.020  1.511
 07P  CAZ  CBA   single  1.531  0.020  1.531
 07P  CBA  CBB   single  1.522  0.020  1.522
 07P  CBB  CBC   single  1.523  0.020  1.523
 07P  CBC  CBD   single  1.523  0.020  1.523
 07P  CBD  CBE   single  1.524  0.020  1.524
 07P  CBK  CBJ   single  1.524  0.020  1.524
 07P  CBK  CBL   single  1.523  0.020  1.523
 07P  CBH  CBG   single  1.523  0.020  1.523
 07P  CBH  CBI   single  1.524  0.020  1.524
 07P  CBE  CBF   single  1.523  0.020  1.523
 07P  CBG  CBF   single  1.524  0.020  1.524
 07P  CBJ  CBI   single  1.523  0.020  1.523
 07P  CBM  CBL   single  1.524  0.020  1.524
 07P  CBM  CBN   single  1.523  0.020  1.523
 07P  CBN  CBO   single  1.524  0.020  1.524
 07P  CBO  CBP   single  1.523  0.020  1.523
 07P  CBP  CBQ   single  1.524  0.020  1.524
 07P  CBQ  CBR   single  1.523  0.020  1.523
 07P  CBX  CBW   single  1.522  0.020  1.522
 07P  CBT  CBS   single  1.523  0.020  1.523
 07P  CBT  CBU   single  1.524  0.020  1.524
 07P  CBV  CBW   single  1.524  0.020  1.524
 07P  CBV  CBU   single  1.523  0.020  1.523
 07P  CBR  CBS   single  1.524  0.020  1.524
 07P  CCL  H1    single  0.970  0.020  1.090
 07P  CCL  H2    single  0.970  0.020  1.090
 07P  CCL  H3    single  0.970  0.020  1.090
 07P  CCK  H4    single  0.970  0.020  1.090
 07P  CCK  H5    single  0.970  0.020  1.090
 07P  CCJ  H6    single  0.970  0.020  1.090
 07P  CCJ  H7    single  0.970  0.020  1.090
 07P  CCI  H8    single  0.970  0.020  1.090
 07P  CCI  H9    single  0.970  0.020  1.090
 07P  CCH  H10   single  0.970  0.020  1.090
 07P  CCH  H11   single  0.970  0.020  1.090
 07P  CCG  H12   single  0.970  0.020  1.090
 07P  CCG  H13   single  0.970  0.020  1.090
 07P  CCF  H14   single  0.970  0.020  1.090
 07P  CCF  H15   single  0.970  0.020  1.090
 07P  CCE  H16   single  0.970  0.020  1.090
 07P  CCE  H17   single  0.970  0.020  1.090
 07P  CCD  H18   single  0.970  0.020  1.090
 07P  CCD  H19   single  0.970  0.020  1.090
 07P  CCC  H20   single  0.970  0.020  1.090
 07P  CCC  H21   single  0.970  0.020  1.090
 07P  CCB  H22   single  0.970  0.020  1.090
 07P  CCA  H23   single  0.970  0.020  1.090
 07P  CCA  H24   single  0.970  0.020  1.090
 07P  CBZ  H25   single  0.970  0.020  1.090
 07P  CBY  H26   single  0.970  0.020  1.090
 07P  CBY  H27   single  0.970  0.020  1.090
 07P  CAH  H28   single  0.970  0.020  1.090
 07P  CAH  H29   single  0.970  0.020  1.090
 07P  CAI  H30   single  0.970  0.020  1.090
 07P  CAI  H31   single  0.970  0.020  1.090
 07P  CAJ  H32   single  0.970  0.020  1.090
 07P  CAJ  H33   single  0.970  0.020  1.090
 07P  CAF  H34   single  0.970  0.020  1.090
 07P  CAF  H35   single  0.970  0.020  1.090
 07P  CAE  H36   single  0.970  0.020  1.090
 07P  CAE  H37   single  0.970  0.020  1.090
 07P  CAD  H38   single  0.970  0.020  1.090
 07P  CAD  H39   single  0.970  0.020  1.090
 07P  CAC  H40   single  0.970  0.020  1.090
 07P  OAG  H41   single  0.850  0.020  0.980
 07P  CAB  H42   single  0.970  0.020  1.090
 07P  CAA  H43   single  0.970  0.020  1.090
 07P  CAA  H44   single  0.970  0.020  1.090
 07P  C1   H45   single  0.970  0.020  1.090
 07P  C5   H46   single  0.970  0.020  1.090
 07P  C6   H47   single  0.970  0.020  1.090
 07P  C6   H48   single  0.970  0.020  1.090
 07P  O6   H49   single  0.850  0.020  0.980
 07P  C4   H50   single  0.970  0.020  1.090
 07P  O4   H51   single  0.850  0.020  0.980
 07P  C3   H52   single  0.970  0.020  1.090
 07P  O3   H53   single  0.850  0.020  0.980
 07P  C2   H54   single  0.970  0.020  1.090
 07P  O2   H55   single  0.850  0.020  0.980
 07P  NAW  H56   single  0.860  0.020  1.020
 07P  CAZ  H57   single  0.970  0.020  1.090
 07P  CAZ  H58   single  0.970  0.020  1.090
 07P  CBA  H59   single  0.970  0.020  1.090
 07P  CBA  H60   single  0.970  0.020  1.090
 07P  CBB  H61   single  0.970  0.020  1.090
 07P  CBB  H62   single  0.970  0.020  1.090
 07P  CBC  H63   single  0.970  0.020  1.090
 07P  CBC  H64   single  0.970  0.020  1.090
 07P  CBD  H65   single  0.970  0.020  1.090
 07P  CBD  H66   single  0.970  0.020  1.090
 07P  CBE  H67   single  0.970  0.020  1.090
 07P  CBE  H68   single  0.970  0.020  1.090
 07P  CBF  H69   single  0.970  0.020  1.090
 07P  CBF  H70   single  0.970  0.020  1.090
 07P  CBG  H71   single  0.970  0.020  1.090
 07P  CBG  H72   single  0.970  0.020  1.090
 07P  CBH  H73   single  0.970  0.020  1.090
 07P  CBH  H74   single  0.970  0.020  1.090
 07P  CBI  H75   single  0.970  0.020  1.090
 07P  CBI  H76   single  0.970  0.020  1.090
 07P  CBJ  H77   single  0.970  0.020  1.090
 07P  CBJ  H78   single  0.970  0.020  1.090
 07P  CBK  H79   single  0.970  0.020  1.090
 07P  CBK  H80   single  0.970  0.020  1.090
 07P  CBL  H81   single  0.970  0.020  1.090
 07P  CBL  H82   single  0.970  0.020  1.090
 07P  CBM  H83   single  0.970  0.020  1.090
 07P  CBM  H84   single  0.970  0.020  1.090
 07P  CBN  H85   single  0.970  0.020  1.090
 07P  CBN  H86   single  0.970  0.020  1.090
 07P  CBO  H87   single  0.970  0.020  1.090
 07P  CBO  H88   single  0.970  0.020  1.090
 07P  CBP  H89   single  0.970  0.020  1.090
 07P  CBP  H90   single  0.970  0.020  1.090
 07P  CBQ  H91   single  0.970  0.020  1.090
 07P  CBQ  H92   single  0.970  0.020  1.090
 07P  CBR  H93   single  0.970  0.020  1.090
 07P  CBR  H94   single  0.970  0.020  1.090
 07P  CBS  H95   single  0.970  0.020  1.090
 07P  CBS  H96   single  0.970  0.020  1.090
 07P  CBT  H97   single  0.970  0.020  1.090
 07P  CBT  H98   single  0.970  0.020  1.090
 07P  CBU  H99   single  0.970  0.020  1.090
 07P  CBU  H100  single  0.970  0.020  1.090
 07P  CBV  H101  single  0.970  0.020  1.090
 07P  CBV  H102  single  0.970  0.020  1.090
 07P  CBW  H103  single  0.970  0.020  1.090
 07P  CBW  H104  single  0.970  0.020  1.090
 07P  CBX  H105  single  0.970  0.020  1.090
 07P  CBX  H106  single  0.970  0.020  1.090
 07P  CBX  H107  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
 07P  H3    CCL  H2    107.57  3.000
 07P  H3    CCL  H1    107.61  3.000
 07P  H2    CCL  H1    107.48  3.000
 07P  H3    CCL  CCK   111.61  3.000
 07P  H2    CCL  CCK   111.15  3.000
 07P  H1    CCL  CCK   111.23  3.000
 07P  H5    CCK  H4    106.05  3.000
 07P  H5    CCK  CCJ   109.28  3.000
 07P  H4    CCK  CCJ   109.26  3.000
 07P  H5    CCK  CCL   109.51  3.000
 07P  H4    CCK  CCL   109.57  3.000
 07P  CCJ   CCK  CCL   112.93  3.000
 07P  H7    CCJ  H6    106.04  3.000
 07P  H7    CCJ  CCI   109.34  3.000
 07P  H6    CCJ  CCI   109.37  3.000
 07P  H7    CCJ  CCK   109.20  3.000
 07P  H6    CCJ  CCK   109.31  3.000
 07P  CCI   CCJ  CCK   113.32  3.000
 07P  H9    CCI  H8    106.05  3.000
 07P  H9    CCI  CCH   109.32  3.000
 07P  H8    CCI  CCH   109.27  3.000
 07P  H9    CCI  CCJ   109.35  3.000
 07P  H8    CCI  CCJ   109.25  3.000
 07P  CCH   CCI  CCJ   113.34  3.000
 07P  H11   CCH  H10   106.05  3.000
 07P  H11   CCH  CCG   109.29  3.000
 07P  H10   CCH  CCG   109.36  3.000
 07P  H11   CCH  CCI   109.26  3.000
 07P  H10   CCH  CCI   109.37  3.000
 07P  CCG   CCH  CCI   113.25  3.000
 07P  H13   CCG  H12   106.03  3.000
 07P  H13   CCG  CCF   109.33  3.000
 07P  H12   CCG  CCF   109.26  3.000
 07P  H13   CCG  CCH   109.36  3.000
 07P  H12   CCG  CCH   109.23  3.000
 07P  CCF   CCG  CCH   113.36  3.000
 07P  H15   CCF  H14   106.05  3.000
 07P  H15   CCF  CCE   109.26  3.000
 07P  H14   CCF  CCE   109.41  3.000
 07P  H15   CCF  CCG   109.26  3.000
 07P  H14   CCF  CCG   109.38  3.000
 07P  CCE   CCF  CCG   113.23  3.000
 07P  H17   CCE  H16   106.01  3.000
 07P  H17   CCE  CCD   109.32  3.000
 07P  H16   CCE  CCD   109.27  3.000
 07P  H17   CCE  CCF   109.39  3.000
 07P  H16   CCE  CCF   109.19  3.000
 07P  CCD   CCE  CCF   113.38  3.000
 07P  H19   CCD  H18   106.10  3.000
 07P  H19   CCD  CCC   109.17  3.000
 07P  H18   CCD  CCC   109.38  3.000
 07P  H19   CCD  CCE   109.29  3.000
 07P  H18   CCD  CCE   109.56  3.000
 07P  CCC   CCD  CCE   113.10  3.000
 07P  H21   CCC  H20   106.05  3.000
 07P  H21   CCC  CCB   109.46  3.000
 07P  H20   CCC  CCB   109.38  3.000
 07P  H21   CCC  CCD   109.57  3.000
 07P  H20   CCC  CCD   109.20  3.000
 07P  CCB   CCC  CCD   112.95  3.000
 07P  H22   CCB  CBZ   115.27  3.000
 07P  H22   CCB  CCA   115.54  3.000
 07P  CBZ   CCB  CCA    60.14  3.000
 07P  H22   CCB  CCC   114.12  3.000
 07P  CCA   CCB  CCC   120.24  3.000
 07P  CBZ   CCB  CCC   121.17  3.000
 07P  H24   CCA  H23   114.02  3.000
 07P  H24   CCA  CBZ   117.76  3.000
 07P  H23   CCA  CBZ   118.56  3.000
 07P  H24   CCA  CCB   118.52  3.000
 07P  H23   CCA  CCB   117.86  3.000
 07P  CBZ   CCA  CCB    59.74  3.000
 07P  H25   CBZ  CBY   114.60  3.000
 07P  H25   CBZ  CCA   115.61  3.000
 07P  CBY   CBZ  CCA   119.72  3.000
 07P  H25   CBZ  CCB   115.60  3.000
 07P  CBY   CBZ  CCB   120.53  3.000
 07P  CCA   CBZ  CCB    60.12  3.000
 07P  H27   CBY  H26   106.02  3.000
 07P  H27   CBY  CAH   109.31  3.000
 07P  H26   CBY  CAH   109.34  3.000
 07P  H27   CBY  CBZ   109.56  3.000
 07P  H26   CBY  CBZ   109.09  3.000
 07P  CAH   CBY  CBZ   113.27  3.000
 07P  H29   CAH  H28   106.16  3.000
 07P  H29   CAH  CAI   109.44  3.000
 07P  H28   CAH  CAI   109.75  3.000
 07P  H29   CAH  CBY   109.19  3.000
 07P  H28   CAH  CBY   109.36  3.000
 07P  CAI   CAH  CBY   112.74  3.000
 07P  H31   CAI  H30   105.89  3.000
 07P  H31   CAI  CAJ   109.06  3.000
 07P  H30   CAI  CAJ   109.30  3.000
 07P  H31   CAI  CAH   109.40  3.000
 07P  H30   CAI  CAH   108.91  3.000
 07P  CAJ   CAI  CAH   113.96  3.000
 07P  H33   CAJ  H32   106.08  3.000
 07P  H33   CAJ  CAF   109.25  3.000
 07P  H32   CAJ  CAF   109.70  3.000
 07P  H33   CAJ  CAI   109.60  3.000
 07P  H32   CAJ  CAI   109.37  3.000
 07P  CAF   CAJ  CAI   112.63  3.000
 07P  H35   CAF  H34   105.90  3.000
 07P  H35   CAF  CAE   109.04  3.000
 07P  H34   CAF  CAE   109.37  3.000
 07P  H35   CAF  CAJ   109.41  3.000
 07P  H34   CAF  CAJ   108.89  3.000
 07P  CAE   CAF  CAJ   113.92  3.000
 07P  H37   CAE  H36   106.19  3.000
 07P  H37   CAE  CAD   110.14  3.000
 07P  H36   CAE  CAD   109.57  3.000
 07P  H37   CAE  CAF   109.53  3.000
 07P  H36   CAE  CAF   109.31  3.000
 07P  CAD   CAE  CAF   111.93  3.000
 07P  H39   CAD  H38   105.93  3.000
 07P  H39   CAD  CAC   108.53  3.000
 07P  H38   CAD  CAC   109.69  3.000
 07P  H39   CAD  CAE   109.01  3.000
 07P  H38   CAD  CAE   109.62  3.000
 07P  CAC   CAD  CAE   113.76  3.000
 07P  H40   CAC  CAB   108.70  3.000
 07P  H40   CAC  OAG   105.29  3.000
 07P  CAB   CAC  OAG   110.09  3.000
 07P  H40   CAC  CAD   108.35  3.000
 07P  CAB   CAC  CAD   111.92  3.000
 07P  OAG   CAC  CAD   112.22  3.000
 07P  H41   OAG  CAC   108.37  3.000
 07P  H42   CAB  NAW   107.29  3.000
 07P  H42   CAB  CAA   107.51  3.000
 07P  NAW   CAB  CAA   109.29  3.000
 07P  H42   CAB  CAC   108.47  3.000
 07P  NAW   CAB  CAC   110.82  3.000
 07P  CAA   CAB  CAC   113.23  3.000
 07P  H44   CAA  H43   107.83  3.000
 07P  H44   CAA  O1    111.31  3.000
 07P  H43   CAA  O1    110.87  3.000
 07P  H44   CAA  CAB   108.52  3.000
 07P  H43   CAA  CAB   110.75  3.000
 07P  O1    CAA  CAB   107.56  3.000
 07P  C1    O1   CAA   115.86  3.000
 07P  H45   C1   C2    110.44  3.000
 07P  H45   C1   O5    104.99  3.000
 07P  C2    C1   O5    109.95  3.000
 07P  H45   C1   O1    110.77  3.000
 07P  O5    C1   O1    112.76  3.000
 07P  C2    C1   O1    107.94  3.000
 07P  C5    O5   C1    114.72  3.000
 07P  H46   C5   C4    107.14  3.000
 07P  H46   C5   C6    107.77  3.000
 07P  C4    C5   C6    112.18  3.000
 07P  H46   C5   O5    110.04  3.000
 07P  C6    C5   O5    108.04  3.000
 07P  C4    C5   O5    111.60  3.000
 07P  H48   C6   H47   107.21  3.000
 07P  H48   C6   O6    111.50  3.000
 07P  H47   C6   O6    111.64  3.000
 07P  H48   C6   C5    110.01  3.000
 07P  H47   C6   C5    107.78  3.000
 07P  O6    C6   C5    108.63  3.000
 07P  H49   O6   C6    108.05  3.000
 07P  H50   C4   C3    108.20  3.000
 07P  H50   C4   O4    111.00  3.000
 07P  C3    C4   O4    111.51  3.000
 07P  H50   C4   C5    107.62  3.000
 07P  C3    C4   C5    109.37  3.000
 07P  O4    C4   C5    109.05  3.000
 07P  H51   O4   C4    107.79  3.000
 07P  H52   C3   C2    108.96  3.000
 07P  H52   C3   O3    110.57  3.000
 07P  C2    C3   O3    111.81  3.000
 07P  H52   C3   C4    107.99  3.000
 07P  O3    C3   C4    107.56  3.000
 07P  C2    C3   C4    109.87  3.000
 07P  H53   O3   C3    108.27  3.000
 07P  H54   C2   O2    110.91  3.000
 07P  H54   C2   C3    108.51  3.000
 07P  O2    C2   C3    108.12  3.000
 07P  H54   C2   C1    106.97  3.000
 07P  C3    C2   C1    109.74  3.000
 07P  O2    C2   C1    112.53  3.000
 07P  H55   O2   C2    108.79  3.000
 07P  H56   NAW  CAX   117.99  3.000
 07P  H56   NAW  CAB   116.82  3.000
 07P  CAX   NAW  CAB   124.97  3.000
 07P  CAZ   CAX  OAY   121.79  3.000
 07P  CAZ   CAX  NAW   114.83  3.000
 07P  OAY   CAX  NAW   123.32  3.000
 07P  H58   CAZ  H57   106.91  3.000
 07P  H58   CAZ  CBA   109.75  3.000
 07P  H57   CAZ  CBA   110.11  3.000
 07P  H58   CAZ  CAX   111.11  3.000
 07P  H57   CAZ  CAX   109.01  3.000
 07P  CBA   CAZ  CAX   109.90  3.000
 07P  H60   CBA  H59   106.26  3.000
 07P  H60   CBA  CBB   109.78  3.000
 07P  H59   CBA  CBB   108.77  3.000
 07P  H60   CBA  CAZ   109.36  3.000
 07P  H59   CBA  CAZ   109.64  3.000
 07P  CBB   CBA  CAZ   112.82  3.000
 07P  H62   CBB  H61   106.16  3.000
 07P  H62   CBB  CBC   109.32  3.000
 07P  H61   CBB  CBC   109.65  3.000
 07P  H62   CBB  CBA   109.22  3.000
 07P  H61   CBB  CBA   109.97  3.000
 07P  CBC   CBB  CBA   112.34  3.000
 07P  H64   CBC  H63   105.95  3.000
 07P  H64   CBC  CBD   109.44  3.000
 07P  H63   CBC  CBD   109.42  3.000
 07P  H64   CBC  CBB   109.29  3.000
 07P  H63   CBC  CBB   109.01  3.000
 07P  CBD   CBC  CBB   113.45  3.000
 07P  H66   CBD  H65   106.03  3.000
 07P  H66   CBD  CBE   109.38  3.000
 07P  H65   CBD  CBE   109.30  3.000
 07P  H66   CBD  CBC   109.32  3.000
 07P  H65   CBD  CBC   109.43  3.000
 07P  CBE   CBD  CBC   113.14  3.000
 07P  H68   CBE  H67   105.98  3.000
 07P  H68   CBE  CBF   109.32  3.000
 07P  H67   CBE  CBF   109.36  3.000
 07P  H68   CBE  CBD   109.26  3.000
 07P  H67   CBE  CBD   109.28  3.000
 07P  CBF   CBE  CBD   113.37  3.000
 07P  H70   CBF  H69   105.98  3.000
 07P  H70   CBF  CBG   109.35  3.000
 07P  H69   CBF  CBG   109.28  3.000
 07P  H70   CBF  CBE   109.34  3.000
 07P  H69   CBF  CBE   109.38  3.000
 07P  CBG   CBF  CBE   113.25  3.000
 07P  H72   CBG  H71   105.96  3.000
 07P  H72   CBG  CBH   109.32  3.000
 07P  H71   CBG  CBH   109.37  3.000
 07P  H72   CBG  CBF   109.30  3.000
 07P  H71   CBG  CBF   109.28  3.000
 07P  CBH   CBG  CBF   113.35  3.000
 07P  H74   CBH  H73   105.97  3.000
 07P  H74   CBH  CBI   109.34  3.000
 07P  H73   CBH  CBI   109.28  3.000
 07P  H74   CBH  CBG   109.33  3.000
 07P  H73   CBH  CBG   109.38  3.000
 07P  CBI   CBH  CBG   113.29  3.000
 07P  H76   CBI  H75   105.96  3.000
 07P  H76   CBI  CBJ   109.32  3.000
 07P  H75   CBI  CBJ   109.36  3.000
 07P  H76   CBI  CBH   109.32  3.000
 07P  H75   CBI  CBH   109.28  3.000
 07P  CBJ   CBI  CBH   113.33  3.000
 07P  H78   CBJ  H77   105.97  3.000
 07P  H78   CBJ  CBK   109.33  3.000
 07P  H77   CBJ  CBK   109.28  3.000
 07P  H78   CBJ  CBI   109.32  3.000
 07P  H77   CBJ  CBI   109.38  3.000
 07P  CBK   CBJ  CBI   113.30  3.000
 07P  H80   CBK  H79   105.96  3.000
 07P  H80   CBK  CBL   109.33  3.000
 07P  H79   CBK  CBL   109.36  3.000
 07P  H80   CBK  CBJ   109.33  3.000
 07P  H79   CBK  CBJ   109.28  3.000
 07P  CBL   CBK  CBJ   113.32  3.000
 07P  H82   CBL  H81   105.96  3.000
 07P  H82   CBL  CBM   109.32  3.000
 07P  H81   CBL  CBM   109.28  3.000
 07P  H82   CBL  CBK   109.32  3.000
 07P  H81   CBL  CBK   109.37  3.000
 07P  CBM   CBL  CBK   113.32  3.000
 07P  H84   CBM  H83   105.96  3.000
 07P  H84   CBM  CBN   109.33  3.000
 07P  H83   CBM  CBN   109.36  3.000
 07P  H84   CBM  CBL   109.33  3.000
 07P  H83   CBM  CBL   109.28  3.000
 07P  CBN   CBM  CBL   113.31  3.000
 07P  H86   CBN  H85   105.96  3.000
 07P  H86   CBN  CBO   109.32  3.000
 07P  H85   CBN  CBO   109.29  3.000
 07P  H86   CBN  CBM   109.32  3.000
 07P  H85   CBN  CBM   109.37  3.000
 07P  CBO   CBN  CBM   113.32  3.000
 07P  H88   CBO  H87   105.96  3.000
 07P  H88   CBO  CBP   109.34  3.000
 07P  H87   CBO  CBP   109.36  3.000
 07P  H88   CBO  CBN   109.33  3.000
 07P  H87   CBO  CBN   109.28  3.000
 07P  CBP   CBO  CBN   113.31  3.000
 07P  H90   CBP  H89   105.96  3.000
 07P  H90   CBP  CBQ   109.31  3.000
 07P  H89   CBP  CBQ   109.29  3.000
 07P  H90   CBP  CBO   109.32  3.000
 07P  H89   CBP  CBO   109.37  3.000
 07P  CBQ   CBP  CBO   113.33  3.000
 07P  H92   CBQ  H91   105.97  3.000
 07P  H92   CBQ  CBR   109.35  3.000
 07P  H91   CBQ  CBR   109.36  3.000
 07P  H92   CBQ  CBP   109.33  3.000
 07P  H91   CBQ  CBP   109.28  3.000
 07P  CBR   CBQ  CBP   113.30  3.000
 07P  H94   CBR  H93   105.96  3.000
 07P  H94   CBR  CBS   109.30  3.000
 07P  H93   CBR  CBS   109.29  3.000
 07P  H94   CBR  CBQ   109.32  3.000
 07P  H93   CBR  CBQ   109.37  3.000
 07P  CBS   CBR  CBQ   113.34  3.000
 07P  H96   CBS  H95   105.97  3.000
 07P  H96   CBS  CBT   109.35  3.000
 07P  H95   CBS  CBT   109.36  3.000
 07P  H96   CBS  CBR   109.33  3.000
 07P  H95   CBS  CBR   109.29  3.000
 07P  CBT   CBS  CBR   113.28  3.000
 07P  H98   CBT  H97   105.96  3.000
 07P  H98   CBT  CBU   109.30  3.000
 07P  H97   CBT  CBU   109.29  3.000
 07P  H98   CBT  CBS   109.32  3.000
 07P  H97   CBT  CBS   109.36  3.000
 07P  CBU   CBT  CBS   113.36  3.000
 07P  H100  CBU  H99   105.98  3.000
 07P  H100  CBU  CBV   109.36  3.000
 07P  H99   CBU  CBV   109.37  3.000
 07P  H100  CBU  CBT   109.32  3.000
 07P  H99   CBU  CBT   109.29  3.000
 07P  CBV   CBU  CBT   113.26  3.000
 07P  H102  CBV  H101  105.94  3.000
 07P  H102  CBV  CBW   109.27  3.000
 07P  H101  CBV  CBW   109.25  3.000
 07P  H102  CBV  CBU   109.35  3.000
 07P  H101  CBV  CBU   109.37  3.000
 07P  CBW   CBV  CBU   113.40  3.000
 07P  H104  CBW  H103  106.01  3.000
 07P  H104  CBW  CBX   109.61  3.000
 07P  H103  CBW  CBX   109.62  3.000
 07P  H104  CBW  CBV   109.25  3.000
 07P  H103  CBW  CBV   109.24  3.000
 07P  CBX   CBW  CBV   112.88  3.000
 07P  H107  CBX  H106  107.61  3.000
 07P  H107  CBX  H105  107.43  3.000
 07P  H106  CBX  H105  107.63  3.000
 07P  H107  CBX  CBW   111.16  3.000
 07P  H106  CBX  CBW   111.67  3.000
 07P  H105  CBX  CBW   111.15  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
 07P  CONST_01  OAY   CAX  NAW  CAB     0.00   0.0  0
 07P  CONST_02  CAZ   CAX  NAW  CAB   180.00   0.0  0
 07P  CONST_03  H56   NAW  CAX  OAY   180.00   0.0  0
 07P  Var_01    CCA   CBZ  CCB  CCC   109.35  30.0  1
 07P  Var_02    CBY   CBZ  CCA  CCB  -110.28  30.0  1
 07P  Var_03    CBZ   CCB  CCC  CCD  -156.24  30.0  3
 07P  Var_04    CAH   CBY  CBZ  CCB  -154.13  30.0  3
 07P  Var_05    CCB   CCC  CCD  CCE  -179.19  30.0  3
 07P  Var_06    CAI   CAH  CBY  CBZ   176.27  30.0  2
 07P  Var_07    H43   CAA  O1   C1     67.53  30.0  1
 07P  Var_08    CCI   CCJ  CCK  CCL   179.79  30.0  3
 07P  Var_09    CCH   CCI  CCJ  CCK  -179.42  30.0  3
 07P  Var_10    CCG   CCH  CCI  CCJ   179.50  30.0  3
 07P  Var_11    CCF   CCG  CCH  CCI  -179.52  30.0  3
 07P  Var_12    CCE   CCF  CCG  CCH   179.15  30.0  3
 07P  Var_13    CCD   CCE  CCF  CCG  -179.59  30.0  3
 07P  Var_14    CCC   CCD  CCE  CCF   178.25  30.0  1
 07P  Var_15    CAJ   CAI  CAH  CBY   176.50  30.0  3
 07P  Var_16    CAF   CAJ  CAI  CAH   174.33  30.0  2
 07P  Var_17    CAE   CAF  CAJ  CAI   175.66  30.0  2
 07P  Var_18    CAD   CAE  CAF  CAJ   174.79  30.0  1
 07P  Var_19    CAC   CAD  CAE  CAF   170.55  30.0  3
 07P  Var_20    CBA   CAZ  CAX  NAW   109.58  30.0  3
 07P  Var_21    CBB   CBA  CAZ  CAX  -169.77  30.0  3
 07P  Var_22    CBC   CBB  CBA  CAZ   179.51  30.0  3
 07P  Var_23    CBD   CBC  CBB  CBA  -177.73  30.0  3
 07P  Var_24    CBE   CBD  CBC  CBB  -179.23  30.0  3
 07P  Var_25    CBF   CBE  CBD  CBC  -179.78  30.0  3
 07P  Var_26    CBG   CBF  CBE  CBD  -179.58  30.0  3
 07P  Var_27    CBH   CBG  CBF  CBE  -179.96  30.0  1
 07P  Var_28    CBI   CBH  CBG  CBF  -179.87  30.0  2
 07P  Var_29    CBJ   CBI  CBH  CBG  -179.96  30.0  3
 07P  Var_30    CBK   CBJ  CBI  CBH  -179.99  30.0  2
 07P  Var_31    CBL   CBK  CBJ  CBI  -179.94  30.0  1
 07P  Var_32    CBM   CBL  CBK  CBJ   179.96  30.0  3
 07P  Var_33    CBN   CBM  CBL  CBK  -179.91  30.0  2
 07P  Var_34    CBO   CBN  CBM  CBL   179.93  30.0  3
 07P  Var_35    CBP   CBO  CBN  CBM  -179.89  30.0  3
 07P  Var_36    CBQ   CBP  CBO  CBN   179.92  30.0  3
 07P  Var_37    CBR   CBQ  CBP  CBO  -179.88  30.0  3
 07P  Var_38    CBS   CBR  CBQ  CBP   179.93  30.0  3
 07P  Var_39    CBT   CBS  CBR  CBQ  -179.88  30.0  3
 07P  Var_40    CBU   CBT  CBS  CBR   179.93  30.0  2
 07P  Var_41    CBV   CBU  CBT  CBS  -179.90  30.0  3
 07P  Var_42    CBW   CBV  CBU  CBT   179.95  30.0  1
 07P  Var_43    CBX   CBW  CBV  CBU  -179.97  30.0  3
 07P  Var_44    H1    CCL  CCK  CCJ   -58.90  30.0  3
 07P  Var_45    H105  CBX  CBW  CBV    59.79  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
 07P  chir_03  CAC  OAG  CAB  CAD  negativ
 07P  chir_04  CAB  NAW  CAC  CAA  positiv
 07P  chir_05  C1   O5   O1   C2   positiv
 07P  chir_06  C5   O5   C6   C4   positiv
 07P  chir_07  C4   O4   C5   C3   negativ
 07P  chir_08  C3   O3   C2   C4   positiv
 07P  chir_09  C2   O2   C3   C1   positiv
 07P  chir_10  CCB  CBZ  CCA  CCC  both
 07P  chir_11  CBZ  CCB  CBY  CCA  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
 07P  plan-1  CAB  0.020
 07P  plan-1  NAW  0.020
 07P  plan-1  CAX  0.020
 07P  plan-1  OAY  0.020
 07P  plan-1  CAZ  0.020
 07P  plan-1  H56  0.020

