# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct 30 01:04:34 2022
#   Inital geometry file: a 393 line input string
#   Ligand name: [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=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]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C=C\CCCCCC
#
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
 06O  06O  "[(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] (9~{Z},11~{Z})-octadeca-9,11-dienoate"  ligand  183  74  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_06O
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
 06O  C14   C  CH2   0  -0.436   99.1661  104.0642  121.1762
 06O  C11   C  CH2   0  -0.509   99.6885  106.3669  119.1363
 06O  C10   C  CH2   0  -0.429   99.4823  107.2273  117.8945
 06O  C12   C  CH2   0  -0.459   98.4275  106.2083  119.9769
 06O  C13   C  CH2   0  -0.431   98.6539  105.4959  121.3088
 06O  C15   C  CH2   0  -0.415   99.1336  103.2738  122.4801
 06O  C16   C  CH2   0  -0.440  100.0363  103.8296  123.5756
 06O  C20   C  CH2   0  -0.402   99.9111  102.3555  127.9358
 06O  C21   C  CH2   0  -0.377  100.0398  101.3194  129.0506
 06O  C22   C  CH3   0  -0.640  101.0353  101.6877  130.1429
 06O  C17   C  CH2   0  -0.457  100.1065  102.9223  124.7982
 06O  C18   C  CH2   0  -0.438  101.0220  103.4553  125.8946
 06O  C02   C  CH1   0   0.014  104.7358  104.3367  111.7841
 06O  C03   C  CH1   0   0.043  103.4122  104.4520  112.5649
 06O  C05   C  CH1   0  -0.109  103.7021  104.9454  113.9725
 06O  C07   C  C     0   0.505  102.4122  106.0585  115.6313
 06O  C08   C  CH2   0  -0.529  101.0491  106.0750  116.2617
 06O  C09   C  CH2   0  -0.481  100.7369  107.3510  117.0324
 06O  C19   C  CH2   0  -0.412  101.1739  102.5206  127.0954
 06O  C24   C  CH1   0  -0.042  104.5371  103.9325  114.7821
 06O  C28   C  CH2   0  -0.171  105.4171  102.1245  118.7284
 06O  C29   C  CH1   0  -0.002  104.6682  102.8357  119.8388
 06O  C32   C  CH2   0  -0.568  104.5675  106.5242  119.5445
 06O  C33   C  CH2   0  -0.427  103.4952  107.3650  120.2467
 06O  C34   C  CH2   0  -0.431  103.0101  106.8103  121.5852
 06O  C35   C  CH2   0  -0.527  104.0665  106.7471  122.6839
 06O  C36   C  CH2   0  -0.443  103.5326  106.0640  123.9386
 06O  C37   C  CH2   0  -0.447  104.5103  106.0056  125.1042
 06O  C38   C  CH2   0  -0.480  104.8282  107.3664  125.7234
 06O  C39   C  C1    0  -0.216  105.5841  107.2314  127.0046
 06O  C40   C  C1    0  -0.280  105.2630  107.7440  128.1941
 06O  C41   C  C1    0  -0.342  104.1014  108.5863  128.5123
 06O  C42   C  C1    0  -0.220  102.8097  108.2897  128.3521
 06O  C43   C  CH2   0  -0.498  102.2239  107.0001  127.8763
 06O  C44   C  CH2   0  -0.429  101.1030  106.5122  128.7996
 06O  C45   C  CH2   0  -0.468  101.5170  106.2873  130.2503
 06O  C46   C  CH2   0  -0.422  102.6525  105.2901  130.4283
 06O  C47   C  CH2   0  -0.425  102.9272  104.9584  131.8904
 06O  C48   C  CH3   0  -0.631  104.0532  103.9496  132.0573
 06O  C50   C  CH2   0  -0.246  105.1301  102.3703  121.2151
 06O  C52   C  C     0   0.508  103.5629  100.7882  122.0030
 06O  C53   C  CH2   0  -0.559  103.3272   99.3356  122.3112
 06O  C54   C  CH2   0  -0.441  104.5087   98.4810  122.7724
 06O  C55   C  CH2   0  -0.417  104.9548   98.6636  124.2226
 06O  C56   C  CH2   0  -0.430  105.5633  100.0282  124.5711
 06O  C57   C  CH2   0  -0.471  104.5763  101.0073  125.2034
 06O  C58   C  CH2   0  -0.438  105.0626  102.4532  125.2066
 06O  C59   C  CH2   0  -0.474  106.4024  102.7050  125.8883
 06O  C60   C  CH2   0  -0.432  106.4272  102.3503  127.3690
 06O  C61   C  CH2   0  -0.403  107.7461  102.7362  128.0308
 06O  C62   C  CH2   0  -0.492  107.8220  102.4158  129.5197
 06O  C63   C  CH2   0  -0.474  107.8147  100.9280  129.8524
 06O  C64   C  CH2   0  -0.456  107.9470  100.6431  131.3460
 06O  C65   C  CH2   0  -0.469  106.7303  101.0758  132.1610
 06O  C66   C  CH2   0  -0.432  106.7987  100.6872  133.6352
 06O  C67   C  CH3   0  -0.636  107.9094  101.3898  134.4057
 06O  C71   C  CH1   0  -0.003  105.4862  103.1394  113.8733
 06O  CA2   C  CH1   0   0.009  105.9203  104.0116  112.6925
 06O  O01   O  OH1   0  -0.655  105.0501  105.5334  111.1149
 06O  O04   O  OH1   0  -0.580  102.7943  103.1882  112.5514
 06O  O06   O  O2    0  -0.471  102.4568  105.2059  114.6039
 06O  O23   O  O     0  -0.360  103.3669  106.6909  116.0022
 06O  O25   O  O2    0  -0.529  103.6164  103.0911  115.4757
 06O  O27   O  O2    0  -0.586  105.0548  102.6563  117.4548
 06O  O30   O  O2    0  -0.564  104.9871  104.2271  119.8116
 06O  O49   O  O     0  -0.415  103.0640  104.7999  118.8102
 06O  O51   O  O2    0  -0.513  104.7614  101.0186  121.4621
 06O  O68   O  O     0  -0.218  102.7611  101.6648  122.2091
 06O  O69   O  OH1   0  -0.655  104.7178  100.7964  115.8812
 06O  O70   O  O     0  -0.686  102.6669  101.5748  117.2627
 06O  O72   O  OH1   0  -0.687  106.6496  102.7591  114.5715
 06O  OA3   O  OH1   0  -0.678  106.9000  103.3697  111.9214
 06O  P26   P  P     0   1.434  103.9043  101.9909  116.5803
 06O  H1    H  HCH2  0   0.204   98.5601  103.5379  120.4308
 06O  H2    H  HCH2  0   0.234  100.1898  104.0668  120.7872
 06O  H3    H  HCH2  0   0.270  100.0635  105.3808  118.8491
 06O  H4    H  HCH2  0   0.249  100.4740  106.8218  119.7500
 06O  H5    H  HCH2  0   0.244   99.1686  108.2271  118.2073
 06O  H6    H  HCH2  0   0.222   98.6578  106.8258  117.2950
 06O  H7    H  HCH2  0   0.190   98.0036  107.1985  120.1734
 06O  H8    H  HCH2  0   0.229   97.6725  105.6653  119.3975
 06O  H9    H  HCH2  0   0.227   99.3514  106.0852  121.9133
 06O  H10   H  HCH2  0   0.233   97.7111  105.4836  121.8659
 06O  H11   H  HCH2  0   0.241   98.1031  103.2222  122.8496
 06O  H12   H  HCH2  0   0.223   99.4319  102.2418  122.2712
 06O  H13   H  HCH2  0   0.170  101.0449  103.9715  123.1721
 06O  H14   H  HCH2  0   0.211   99.6940  104.8221  123.8828
 06O  H15   H  HCH2  0   0.162   99.6365  103.3257  128.3669
 06O  H16   H  HCH2  0   0.245   99.0776  102.0656  127.2906
 06O  H17   H  HCH2  0   0.172   99.0566  101.1666  129.5040
 06O  H18   H  HCH2  0   0.201  100.3197  100.3561  128.6120
 06O  H19   H  HCH3  0   0.225  101.0461  100.9383  130.9359
 06O  H20   H  HCH3  0   0.222  102.0534  101.7684  129.7595
 06O  H21   H  HCH3  0   0.193  100.7787  102.6456  130.6005
 06O  H22   H  HCH2  0   0.192   99.0949  102.7703  125.1872
 06O  H23   H  HCH2  0   0.251  100.4636  101.9332  124.4884
 06O  H24   H  HCH2  0   0.229  102.0126  103.6314  125.4623
 06O  H25   H  HCH2  0   0.226  100.6691  104.4369  126.2301
 06O  H26   H  HCH1  0   0.193  104.6123  103.5033  111.0790
 06O  H27   H  HCH1  0   0.220  102.7837  105.2009  112.0616
 06O  H28   H  HCH1  0   0.263  104.2781  105.8722  113.8908
 06O  H29   H  HCH2  0   0.268  100.2889  105.8917  115.5000
 06O  H30   H  HCH2  0   0.319  101.0209  105.2043  116.9259
 06O  H31   H  HCH2  0   0.236  101.5821  107.6210  117.6698
 06O  H32   H  HCH2  0   0.242  100.6160  108.1715  116.3211
 06O  H33   H  HCH2  0   0.220  101.4976  101.5361  126.7376
 06O  H34   H  HCH2  0   0.200  101.9865  102.8925  127.7275
 06O  H35   H  HCH1  0   0.210  105.1393  104.4805  115.5123
 06O  H36   H  HCH2  0   0.257  105.2299  101.0495  118.7885
 06O  H37   H  HCH2  0   0.233  106.4914  102.2811  118.8345
 06O  H38   H  HCH1  0   0.248  103.5920  102.6879  119.7282
 06O  H39   H  HCH2  0   0.290  105.5051  106.5390  120.0984
 06O  H40   H  HCH2  0   0.277  104.7716  106.9574  118.5617
 06O  H41   H  HCH2  0   0.197  103.9004  108.3696  120.3895
 06O  H42   H  HCH2  0   0.276  102.6407  107.4750  119.5762
 06O  H43   H  HCH2  0   0.238  102.1763  107.4290  121.9309
 06O  H44   H  HCH2  0   0.221  102.5849  105.8108  121.4430
 06O  H45   H  HCH2  0   0.259  104.9465  106.1969  122.3361
 06O  H46   H  HCH2  0   0.238  104.4093  107.7614  122.9112
 06O  H47   H  HCH2  0   0.249  102.6106  106.5595  124.2640
 06O  H48   H  HCH2  0   0.215  103.2451  105.0407  123.6751
 06O  H49   H  HCH2  0   0.261  104.0883  105.3573  125.8793
 06O  H50   H  HCH2  0   0.201  105.4379  105.5202  124.7817
 06O  H51   H  HCH2  0   0.261  105.4373  107.9499  125.0243
 06O  H52   H  HCH2  0   0.241  103.9051  107.9284  125.8745
 06O  H53   H  H     0   0.238  106.5052  106.6558  126.9425
 06O  H54   H  H     0   0.224  105.9710  107.5978  129.0061
 06O  H55   H  H     0   0.267  104.3416  109.5536  128.9472
 06O  H56   H  H     0   0.246  102.0860  109.0438  128.6533
 06O  H57   H  HCH2  0   0.248  101.8058  107.1271  126.8708
 06O  H58   H  HCH2  0   0.254  103.0017  106.2395  127.7806
 06O  H59   H  HCH2  0   0.256  100.2818  107.2351  128.7737
 06O  H60   H  HCH2  0   0.261  100.6963  105.5810  128.3951
 06O  H61   H  HCH2  0   0.178  101.7992  107.2400  130.7103
 06O  H62   H  HCH2  0   0.252  100.6435  105.9356  130.8089
 06O  H63   H  HCH2  0   0.213  102.4148  104.3666  129.8884
 06O  H64   H  HCH2  0   0.242  103.5701  105.6784  129.9743
 06O  H65   H  HCH2  0   0.201  103.1744  105.8773  132.4311
 06O  H66   H  HCH2  0   0.196  102.0150  104.5723  132.3558
 06O  H67   H  HCH3  0   0.188  104.2561  103.7350  133.1073
 06O  H68   H  HCH3  0   0.209  103.8145  103.0044  131.5641
 06O  H69   H  HCH3  0   0.231  104.9746  104.3289  131.6160
 06O  H70   H  HCH2  0   0.231  106.2184  102.3981  121.2847
 06O  H71   H  HCH2  0   0.273  104.7200  103.0351  121.9773
 06O  H72   H  HCH2  0   0.206  102.5069   99.2830  123.0292
 06O  H73   H  HCH2  0   0.304  102.9360   98.9067  121.3813
 06O  H74   H  HCH2  0   0.222  104.2044   97.4396  122.6466
 06O  H75   H  HCH2  0   0.226  105.3601   98.6238  122.1033
 06O  H76   H  HCH2  0   0.238  104.1105   98.4522  124.8876
 06O  H77   H  HCH2  0   0.183  105.6887   97.8790  124.4233
 06O  H78   H  HCH2  0   0.264  106.3964   99.8805  125.2623
 06O  H79   H  HCH2  0   0.184  106.0119  100.4731  123.6777
 06O  H80   H  HCH2  0   0.248  103.6188  100.9710  124.6761
 06O  H81   H  HCH2  0   0.209  104.3553  100.6780  126.2238
 06O  H82   H  HCH2  0   0.254  105.1235  102.8030  124.1706
 06O  H83   H  HCH2  0   0.242  104.3055  103.0790  125.6852
 06O  H84   H  HCH2  0   0.220  107.2021  102.1668  125.3692
 06O  H85   H  HCH2  0   0.228  106.6379  103.7698  125.7798
 06O  H86   H  HCH2  0   0.218  105.6019  102.8634  127.8772
 06O  H87   H  HCH2  0   0.186  106.2431  101.2791  127.4930
 06O  H88   H  HCH2  0   0.253  108.5716  102.2406  127.5071
 06O  H89   H  HCH2  0   0.202  107.9035  103.8104  127.8888
 06O  H90   H  HCH2  0   0.268  108.7351  102.8583  129.9322
 06O  H91   H  HCH2  0   0.204  106.9972  102.9170  130.0305
 06O  H92   H  HCH2  0   0.169  106.8974  100.4594  129.4820
 06O  H93   H  HCH2  0   0.261  108.6406  100.4458  129.3193
 06O  H94   H  HCH2  0   0.251  108.1031   99.5691  131.4928
 06O  H95   H  HCH2  0   0.233  108.8501  101.1343  131.7227
 06O  H96   H  HCH2  0   0.212  106.5936  102.1597  132.0876
 06O  H97   H  HCH2  0   0.280  105.8345  100.6292  131.7159
 06O  H98   H  HCH2  0   0.207  105.8391  100.9176  134.1059
 06O  H99   H  HCH2  0   0.224  106.9229   99.6028  133.7186
 06O  H100  H  HCH3  0   0.233  107.8821  101.1287  135.4643
 06O  H101  H  HCH3  0   0.240  108.8986  101.1234  134.0315
 06O  H102  H  HCH3  0   0.158  107.8111  102.4750  134.3308
 06O  H103  H  HCH1  0   0.270  104.9592  102.2618  113.4852
 06O  H104  H  HCH1  0   0.188  106.3108  104.9608  113.0971
 06O  H105  H  HOH1  0   0.457  104.4083  105.6690  110.4102
 06O  H106  H  HOH1  0   0.445  101.9712  103.2306  113.0497
 06O  H107  H  HOH1  0   0.551  104.1604  100.1285  115.4572
 06O  H108  H  HOH1  0   0.431  106.5704  101.8394  114.8402
 06O  H109  H  HOH1  0   0.451  107.6052  103.0977  112.5201
 06O  C31   C  C     0   0.570  104.1083  105.1082  119.3255

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
 06O  OA3  CA2   single  1.402  0.020  1.402
 06O  O72  C71   single  1.409  0.020  1.409
 06O  O01  C02   single  1.407  0.020  1.407
 06O  C02  CA2   single  1.528  0.020  1.528
 06O  C02  C03   single  1.541  0.020  1.541
 06O  CA2  C71   single  1.531  0.020  1.531
 06O  C71  C24   single  1.535  0.020  1.535
 06O  O70  P26   double  1.473  0.020  1.473
 06O  C03  O04   single  1.407  0.020  1.407
 06O  C03  C05   single  1.519  0.020  1.519
 06O  C24  O25   single  1.427  0.020  1.427
 06O  C24  C05   single  1.542  0.020  1.542
 06O  O69  P26   single  1.605  0.020  1.605
 06O  O25  P26   single  1.585  0.020  1.585
 06O  P26  O27   single  1.591  0.020  1.591
 06O  C05  O06   single  1.420  0.020  1.420
 06O  O06  C07   single  1.336  0.020  1.336
 06O  O27  C28   single  1.427  0.020  1.427
 06O  C07  O23   double  1.204  0.020  1.204
 06O  C07  C08   single  1.502  0.020  1.502
 06O  C28  C29   single  1.516  0.020  1.516
 06O  C09  C08   single  1.523  0.020  1.523
 06O  C09  C10   single  1.527  0.020  1.527
 06O  O30  C29   single  1.428  0.020  1.428
 06O  O30  C31   single  1.336  0.020  1.336
 06O  C29  C50   single  1.525  0.020  1.525
 06O  C10  C11   single  1.525  0.020  1.525
 06O  C31  O49   double  1.205  0.020  1.205
 06O  C31  C32   single  1.505  0.020  1.505
 06O  C50  O51   single  1.423  0.020  1.423
 06O  C33  C32   single  1.533  0.020  1.533
 06O  C33  C34   single  1.528  0.020  1.528
 06O  C11  C12   single  1.524  0.020  1.524
 06O  O51  C52   single  1.335  0.020  1.335
 06O  C34  C35   single  1.526  0.020  1.526
 06O  C12  C13   single  1.527  0.020  1.527
 06O  C52  O68   double  1.206  0.020  1.206
 06O  C52  C53   single  1.504  0.020  1.504
 06O  C35  C36   single  1.525  0.020  1.525
 06O  C13  C14   single  1.526  0.020  1.526
 06O  C54  C53   single  1.529  0.020  1.529
 06O  C54  C55   single  1.528  0.020  1.528
 06O  C14  C15   single  1.525  0.020  1.525
 06O  C36  C37   single  1.523  0.020  1.523
 06O  C55  C56   single  1.534  0.020  1.534
 06O  C37  C38   single  1.528  0.020  1.528
 06O  C15  C16   single  1.524  0.020  1.524
 06O  C38  C39   single  1.494  0.020  1.494
 06O  C56  C57   single  1.527  0.020  1.527
 06O  C16  C17   single  1.524  0.020  1.524
 06O  C39  C40   double  1.334  0.020  1.334
 06O  C57  C58   single  1.526  0.020  1.526
 06O  C17  C18   single  1.525  0.020  1.525
 06O  C58  C59   single  1.524  0.020  1.524
 06O  C41  C40   single  1.470  0.020  1.470
 06O  C41  C42   double  1.335  0.020  1.335
 06O  C42  C43   single  1.494  0.020  1.494
 06O  C18  C19   single  1.529  0.020  1.529
 06O  C59  C60   single  1.523  0.020  1.523
 06O  C43  C44   single  1.532  0.020  1.532
 06O  C44  C45   single  1.525  0.020  1.525
 06O  C60  C61   single  1.525  0.020  1.525
 06O  C19  C20   single  1.526  0.020  1.526
 06O  C20  C21   single  1.527  0.020  1.527
 06O  C61  C62   single  1.525  0.020  1.525
 06O  C45  C46   single  1.522  0.020  1.522
 06O  C21  C22   single  1.523  0.020  1.523
 06O  C46  C47   single  1.524  0.020  1.524
 06O  C63  C62   single  1.524  0.020  1.524
 06O  C63  C64   single  1.526  0.020  1.526
 06O  C47  C48   single  1.521  0.020  1.521
 06O  C64  C65   single  1.527  0.020  1.527
 06O  C65  C66   single  1.526  0.020  1.526
 06O  C66  C67   single  1.523  0.020  1.523
 06O  C14  H1    single  0.970  0.020  1.090
 06O  C14  H2    single  0.970  0.020  1.090
 06O  C11  H3    single  0.970  0.020  1.090
 06O  C11  H4    single  0.970  0.020  1.090
 06O  C10  H5    single  0.970  0.020  1.090
 06O  C10  H6    single  0.970  0.020  1.090
 06O  C12  H7    single  0.970  0.020  1.090
 06O  C12  H8    single  0.970  0.020  1.090
 06O  C13  H9    single  0.970  0.020  1.090
 06O  C13  H10   single  0.970  0.020  1.090
 06O  C15  H11   single  0.970  0.020  1.090
 06O  C15  H12   single  0.970  0.020  1.090
 06O  C16  H13   single  0.970  0.020  1.090
 06O  C16  H14   single  0.970  0.020  1.090
 06O  C20  H15   single  0.970  0.020  1.090
 06O  C20  H16   single  0.970  0.020  1.090
 06O  C21  H17   single  0.970  0.020  1.090
 06O  C21  H18   single  0.970  0.020  1.090
 06O  C22  H19   single  0.970  0.020  1.090
 06O  C22  H20   single  0.970  0.020  1.090
 06O  C22  H21   single  0.970  0.020  1.090
 06O  C17  H22   single  0.970  0.020  1.090
 06O  C17  H23   single  0.970  0.020  1.090
 06O  C18  H24   single  0.970  0.020  1.090
 06O  C18  H25   single  0.970  0.020  1.090
 06O  C02  H26   single  0.970  0.020  1.090
 06O  C03  H27   single  0.970  0.020  1.090
 06O  C05  H28   single  0.970  0.020  1.090
 06O  C08  H29   single  0.970  0.020  1.090
 06O  C08  H30   single  0.970  0.020  1.090
 06O  C09  H31   single  0.970  0.020  1.090
 06O  C09  H32   single  0.970  0.020  1.090
 06O  C19  H33   single  0.970  0.020  1.090
 06O  C19  H34   single  0.970  0.020  1.090
 06O  C24  H35   single  0.970  0.020  1.090
 06O  C28  H36   single  0.970  0.020  1.090
 06O  C28  H37   single  0.970  0.020  1.090
 06O  C29  H38   single  0.970  0.020  1.090
 06O  C32  H39   single  0.970  0.020  1.090
 06O  C32  H40   single  0.970  0.020  1.090
 06O  C33  H41   single  0.970  0.020  1.090
 06O  C33  H42   single  0.970  0.020  1.090
 06O  C34  H43   single  0.970  0.020  1.090
 06O  C34  H44   single  0.970  0.020  1.090
 06O  C35  H45   single  0.970  0.020  1.090
 06O  C35  H46   single  0.970  0.020  1.090
 06O  C36  H47   single  0.970  0.020  1.090
 06O  C36  H48   single  0.970  0.020  1.090
 06O  C37  H49   single  0.970  0.020  1.090
 06O  C37  H50   single  0.970  0.020  1.090
 06O  C38  H51   single  0.970  0.020  1.090
 06O  C38  H52   single  0.970  0.020  1.090
 06O  C39  H53   single  0.930  0.020  1.080
 06O  C40  H54   single  0.930  0.020  1.080
 06O  C41  H55   single  0.930  0.020  1.080
 06O  C42  H56   single  0.930  0.020  1.080
 06O  C43  H57   single  0.970  0.020  1.090
 06O  C43  H58   single  0.970  0.020  1.090
 06O  C44  H59   single  0.970  0.020  1.090
 06O  C44  H60   single  0.970  0.020  1.090
 06O  C45  H61   single  0.970  0.020  1.090
 06O  C45  H62   single  0.970  0.020  1.090
 06O  C46  H63   single  0.970  0.020  1.090
 06O  C46  H64   single  0.970  0.020  1.090
 06O  C47  H65   single  0.970  0.020  1.090
 06O  C47  H66   single  0.970  0.020  1.090
 06O  C48  H67   single  0.970  0.020  1.090
 06O  C48  H68   single  0.970  0.020  1.090
 06O  C48  H69   single  0.970  0.020  1.090
 06O  C50  H70   single  0.970  0.020  1.090
 06O  C50  H71   single  0.970  0.020  1.090
 06O  C53  H72   single  0.970  0.020  1.090
 06O  C53  H73   single  0.970  0.020  1.090
 06O  C54  H74   single  0.970  0.020  1.090
 06O  C54  H75   single  0.970  0.020  1.090
 06O  C55  H76   single  0.970  0.020  1.090
 06O  C55  H77   single  0.970  0.020  1.090
 06O  C56  H78   single  0.970  0.020  1.090
 06O  C56  H79   single  0.970  0.020  1.090
 06O  C57  H80   single  0.970  0.020  1.090
 06O  C57  H81   single  0.970  0.020  1.090
 06O  C58  H82   single  0.970  0.020  1.090
 06O  C58  H83   single  0.970  0.020  1.090
 06O  C59  H84   single  0.970  0.020  1.090
 06O  C59  H85   single  0.970  0.020  1.090
 06O  C60  H86   single  0.970  0.020  1.090
 06O  C60  H87   single  0.970  0.020  1.090
 06O  C61  H88   single  0.970  0.020  1.090
 06O  C61  H89   single  0.970  0.020  1.090
 06O  C62  H90   single  0.970  0.020  1.090
 06O  C62  H91   single  0.970  0.020  1.090
 06O  C63  H92   single  0.970  0.020  1.090
 06O  C63  H93   single  0.970  0.020  1.090
 06O  C64  H94   single  0.970  0.020  1.090
 06O  C64  H95   single  0.970  0.020  1.090
 06O  C65  H96   single  0.970  0.020  1.090
 06O  C65  H97   single  0.970  0.020  1.090
 06O  C66  H98   single  0.970  0.020  1.090
 06O  C66  H99   single  0.970  0.020  1.090
 06O  C67  H100  single  0.970  0.020  1.090
 06O  C67  H101  single  0.970  0.020  1.090
 06O  C67  H102  single  0.970  0.020  1.090
 06O  C71  H103  single  0.970  0.020  1.090
 06O  CA2  H104  single  0.970  0.020  1.090
 06O  O01  H105  single  0.850  0.020  0.980
 06O  O04  H106  single  0.850  0.020  0.980
 06O  O69  H107  single  0.850  0.020  0.980
 06O  O72  H108  single  0.850  0.020  0.980
 06O  OA3  H109  single  0.850  0.020  0.980

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
 06O  H2    C14  H1    106.06  3.000
 06O  H2    C14  C15   108.96  3.000
 06O  H1    C14  C15   108.72  3.000
 06O  H2    C14  C13   110.02  3.000
 06O  H1    C14  C13   108.91  3.000
 06O  C15   C14  C13   113.87  3.000
 06O  H4    C11  H3    106.00  3.000
 06O  H4    C11  C12   109.12  3.000
 06O  H3    C11  C12   109.56  3.000
 06O  H4    C11  C10   108.59  3.000
 06O  H3    C11  C10   109.96  3.000
 06O  C12   C11  C10   113.34  3.000
 06O  H6    C10  H5    106.00  3.000
 06O  H6    C10  C09   109.82  3.000
 06O  H5    C10  C09   108.85  3.000
 06O  H6    C10  C11   109.91  3.000
 06O  H5    C10  C11   108.77  3.000
 06O  C09   C10  C11   113.23  3.000
 06O  H8    C12  H7    106.04  3.000
 06O  H8    C12  C13   109.40  3.000
 06O  H7    C12  C13   108.82  3.000
 06O  H8    C12  C11   109.28  3.000
 06O  H7    C12  C11   108.98  3.000
 06O  C13   C12  C11   114.02  3.000
 06O  H10   C13  H9    105.88  3.000
 06O  H10   C13  C12   108.74  3.000
 06O  H9    C13  C12   108.95  3.000
 06O  H10   C13  C14   108.81  3.000
 06O  H9    C13  C14   109.81  3.000
 06O  C12   C13  C14   114.30  3.000
 06O  H12   C15  H11   106.03  3.000
 06O  H12   C15  C16   108.64  3.000
 06O  H11   C15  C16   109.37  3.000
 06O  H12   C15  C14   108.64  3.000
 06O  H11   C15  C14   109.43  3.000
 06O  C16   C15  C14   114.39  3.000
 06O  H14   C16  H13   105.90  3.000
 06O  H14   C16  C17   109.23  3.000
 06O  H13   C16  C17   109.28  3.000
 06O  H14   C16  C15   110.32  3.000
 06O  H13   C16  C15   109.13  3.000
 06O  C17   C16  C15   112.75  3.000
 06O  H16   C20  H15   106.01  3.000
 06O  H16   C20  C19   109.55  3.000
 06O  H15   C20  C19   109.15  3.000
 06O  H16   C20  C21   108.37  3.000
 06O  H15   C20  C21   109.53  3.000
 06O  C19   C20  C21   113.93  3.000
 06O  H18   C21  H17   105.84  3.000
 06O  H18   C21  C22   109.45  3.000
 06O  H17   C21  C22   108.91  3.000
 06O  H18   C21  C20   109.03  3.000
 06O  H17   C21  C20   108.76  3.000
 06O  C22   C21  C20   114.48  3.000
 06O  H21   C22  H20   107.56  3.000
 06O  H21   C22  H19   107.47  3.000
 06O  H20   C22  H19   107.28  3.000
 06O  H21   C22  C21   111.04  3.000
 06O  H20   C22  C21   112.07  3.000
 06O  H19   C22  C21   111.19  3.000
 06O  H23   C17  H22   106.04  3.000
 06O  H23   C17  C18   108.85  3.000
 06O  H22   C17  C18   110.37  3.000
 06O  H23   C17  C16   108.99  3.000
 06O  H22   C17  C16   108.98  3.000
 06O  C18   C17  C16   113.35  3.000
 06O  H25   C18  H24   105.55  3.000
 06O  H25   C18  C19   109.83  3.000
 06O  H24   C18  C19   108.56  3.000
 06O  H25   C18  C17   109.88  3.000
 06O  H24   C18  C17   108.39  3.000
 06O  C19   C18  C17   114.24  3.000
 06O  H26   C02  O01   111.41  3.000
 06O  H26   C02  CA2   107.90  3.000
 06O  O01   C02  CA2   106.90  3.000
 06O  H26   C02  C03   106.58  3.000
 06O  CA2   C02  C03   112.37  3.000
 06O  O01   C02  C03   111.68  3.000
 06O  H27   C03  O04   110.88  3.000
 06O  H27   C03  C05   108.17  3.000
 06O  O04   C03  C05   112.61  3.000
 06O  H27   C03  C02   108.05  3.000
 06O  C05   C03  C02   109.25  3.000
 06O  O04   C03  C02   107.77  3.000
 06O  H28   C05  O06   109.84  3.000
 06O  H28   C05  C24   108.09  3.000
 06O  O06   C05  C24   111.21  3.000
 06O  H28   C05  C03   107.84  3.000
 06O  O06   C05  C03   107.70  3.000
 06O  C24   C05  C03   112.11  3.000
 06O  O23   C07  O06   123.08  3.000
 06O  O23   C07  C08   125.78  3.000
 06O  O06   C07  C08   111.11  3.000
 06O  H30   C08  H29   105.77  3.000
 06O  H30   C08  C09   110.72  3.000
 06O  H29   C08  C09   110.55  3.000
 06O  H30   C08  C07   105.61  3.000
 06O  H29   C08  C07   109.71  3.000
 06O  C09   C08  C07   114.06  3.000
 06O  H32   C09  H31   106.25  3.000
 06O  H32   C09  C08   108.81  3.000
 06O  H31   C09  C08   110.10  3.000
 06O  H32   C09  C10   109.72  3.000
 06O  H31   C09  C10   109.04  3.000
 06O  C08   C09  C10   112.72  3.000
 06O  H34   C19  H33   105.92  3.000
 06O  H34   C19  C18   108.63  3.000
 06O  H33   C19  C18   108.78  3.000
 06O  H34   C19  C20   109.45  3.000
 06O  H33   C19  C20   109.08  3.000
 06O  C18   C19  C20   114.61  3.000
 06O  H35   C24  O25   109.04  3.000
 06O  H35   C24  C71   108.29  3.000
 06O  O25   C24  C71   112.46  3.000
 06O  H35   C24  C05   108.64  3.000
 06O  O25   C24  C05   107.04  3.000
 06O  C71   C24  C05   111.31  3.000
 06O  H37   C28  H36   107.73  3.000
 06O  H37   C28  O27   106.46  3.000
 06O  H36   C28  O27   111.85  3.000
 06O  H37   C28  C29   110.35  3.000
 06O  H36   C28  C29   109.67  3.000
 06O  O27   C28  C29   110.70  3.000
 06O  H38   C29  O30   110.49  3.000
 06O  H38   C29  C50   110.41  3.000
 06O  O30   C29  C50   104.30  3.000
 06O  H38   C29  C28   110.43  3.000
 06O  C50   C29  C28   111.61  3.000
 06O  O30   C29  C28   109.44  3.000
 06O  H40   C32  H39   106.92  3.000
 06O  H40   C32  C33   108.96  3.000
 06O  H39   C32  C33   111.21  3.000
 06O  H40   C32  C31   107.40  3.000
 06O  H39   C32  C31   110.47  3.000
 06O  C33   C32  C31   111.68  3.000
 06O  H42   C33  H41   106.14  3.000
 06O  H42   C33  C34   109.03  3.000
 06O  H41   C33  C34   109.69  3.000
 06O  H42   C33  C32   108.75  3.000
 06O  H41   C33  C32   107.75  3.000
 06O  C34   C33  C32   115.10  3.000
 06O  H44   C34  H43   105.14  3.000
 06O  H44   C34  C35   108.94  3.000
 06O  H43   C34  C35   108.87  3.000
 06O  H44   C34  C33   109.93  3.000
 06O  H43   C34  C33   108.26  3.000
 06O  C35   C34  C33   115.22  3.000
 06O  H46   C35  H45   106.26  3.000
 06O  H46   C35  C36   110.73  3.000
 06O  H45   C35  C36   108.52  3.000
 06O  H46   C35  C34   109.15  3.000
 06O  H45   C35  C34   110.41  3.000
 06O  C36   C35  C34   111.63  3.000
 06O  H48   C36  H47   105.84  3.000
 06O  H48   C36  C37   108.48  3.000
 06O  H47   C36  C37   109.28  3.000
 06O  H48   C36  C35   108.22  3.000
 06O  H47   C36  C35   109.65  3.000
 06O  C37   C36  C35   114.97  3.000
 06O  H50   C37  H49   105.81  3.000
 06O  H50   C37  C38   109.74  3.000
 06O  H49   C37  C38   108.70  3.000
 06O  H50   C37  C36   109.59  3.000
 06O  H49   C37  C36   108.49  3.000
 06O  C38   C37  C36   114.17  3.000
 06O  H52   C38  H51   106.52  3.000
 06O  H52   C38  C39   110.85  3.000
 06O  H51   C38  C39   108.31  3.000
 06O  H52   C38  C37   109.80  3.000
 06O  H51   C38  C37   109.35  3.000
 06O  C39   C38  C37   111.85  3.000
 06O  H53   C39  C40   117.25  3.000
 06O  H53   C39  C38   115.30  3.000
 06O  C40   C39  C38   127.45  3.000
 06O  H54   C40  C41   115.47  3.000
 06O  H54   C40  C39   117.22  3.000
 06O  C41   C40  C39   127.11  3.000
 06O  H55   C41  C42   117.35  3.000
 06O  H55   C41  C40   114.95  3.000
 06O  C42   C41  C40   127.69  3.000
 06O  H56   C42  C43   115.20  3.000
 06O  H56   C42  C41   117.16  3.000
 06O  C43   C42  C41   127.54  3.000
 06O  H58   C43  H57   105.78  3.000
 06O  H58   C43  C44   110.61  3.000
 06O  H57   C43  C44   108.09  3.000
 06O  H58   C43  C42   110.48  3.000
 06O  H57   C43  C42   109.98  3.000
 06O  C44   C43  C42   111.70  3.000
 06O  H60   C44  H59   105.94  3.000
 06O  H60   C44  C45   109.10  3.000
 06O  H59   C44  C45   108.88  3.000
 06O  H60   C44  C43   108.68  3.000
 06O  H59   C44  C43   108.92  3.000
 06O  C45   C44  C43   114.93  3.000
 06O  H62   C45  H61   105.71  3.000
 06O  H62   C45  C46   108.97  3.000
 06O  H61   C45  C46   109.20  3.000
 06O  H62   C45  C44   108.42  3.000
 06O  H61   C45  C44   109.95  3.000
 06O  C46   C45  C44   114.23  3.000
 06O  H64   C46  H63   106.04  3.000
 06O  H64   C46  C47   108.89  3.000
 06O  H63   C46  C47   109.17  3.000
 06O  H64   C46  C45   110.15  3.000
 06O  H63   C46  C45   109.44  3.000
 06O  C47   C46  C45   112.91  3.000
 06O  H66   C47  H65   105.92  3.000
 06O  H66   C47  C48   109.66  3.000
 06O  H65   C47  C48   109.60  3.000
 06O  H66   C47  C46   109.54  3.000
 06O  H65   C47  C46   109.38  3.000
 06O  C48   C47  C46   112.52  3.000
 06O  H69   C48  H68   107.65  3.000
 06O  H69   C48  H67   107.52  3.000
 06O  H68   C48  H67   107.76  3.000
 06O  H69   C48  C47   110.52  3.000
 06O  H68   C48  C47   111.26  3.000
 06O  H67   C48  C47   111.95  3.000
 06O  H71   C50  H70   108.35  3.000
 06O  H71   C50  O51   111.11  3.000
 06O  H70   C50  O51   105.76  3.000
 06O  H71   C50  C29   109.31  3.000
 06O  H70   C50  C29   110.61  3.000
 06O  O51   C50  C29   111.61  3.000
 06O  O68   C52  O51   122.74  3.000
 06O  O68   C52  C53   124.27  3.000
 06O  O51   C52  C53   112.99  3.000
 06O  H73   C53  H72   105.73  3.000
 06O  H73   C53  C54   108.23  3.000
 06O  H72   C53  C54   110.81  3.000
 06O  H73   C53  C52   105.07  3.000
 06O  H72   C53  C52   107.41  3.000
 06O  C54   C53  C52   118.72  3.000
 06O  H75   C54  H74   105.74  3.000
 06O  H75   C54  C55   109.76  3.000
 06O  H74   C54  C55   107.73  3.000
 06O  H75   C54  C53   110.15  3.000
 06O  H74   C54  C53   106.43  3.000
 06O  C55   C54  C53   116.42  3.000
 06O  H77   C55  H76   105.52  3.000
 06O  H77   C55  C56   109.29  3.000
 06O  H76   C55  C56   109.84  3.000
 06O  H77   C55  C54   106.53  3.000
 06O  H76   C55  C54   109.15  3.000
 06O  C56   C55  C54   115.95  3.000
 06O  H79   C56  H78   105.01  3.000
 06O  H79   C56  C57   110.02  3.000
 06O  H78   C56  C57   108.51  3.000
 06O  H79   C56  C55   109.80  3.000
 06O  H78   C56  C55   109.02  3.000
 06O  C57   C56  C55   114.07  3.000
 06O  H81   C57  H80   105.23  3.000
 06O  H81   C57  C58   110.34  3.000
 06O  H80   C57  C58   108.15  3.000
 06O  H81   C57  C56   108.88  3.000
 06O  H80   C57  C56   110.17  3.000
 06O  C58   C57  C56   113.73  3.000
 06O  H83   C58  H82   105.66  3.000
 06O  H83   C58  C59   108.58  3.000
 06O  H82   C58  C59   108.76  3.000
 06O  H83   C58  C57   108.84  3.000
 06O  H82   C58  C57   108.57  3.000
 06O  C59   C58  C57   115.96  3.000
 06O  H85   C59  H84   105.88  3.000
 06O  H85   C59  C60   108.61  3.000
 06O  H84   C59  C60   109.56  3.000
 06O  H85   C59  C58   107.76  3.000
 06O  H84   C59  C58   110.41  3.000
 06O  C60   C59  C58   114.25  3.000
 06O  H87   C60  H86   106.20  3.000
 06O  H87   C60  C61   110.12  3.000
 06O  H86   C60  C61   109.35  3.000
 06O  H87   C60  C59   109.61  3.000
 06O  H86   C60  C59   109.23  3.000
 06O  C61   C60  C59   112.15  3.000
 06O  H89   C61  H88   105.87  3.000
 06O  H89   C61  C62   109.01  3.000
 06O  H88   C61  C62   109.52  3.000
 06O  H89   C61  C60   108.44  3.000
 06O  H88   C61  C60   109.24  3.000
 06O  C62   C61  C60   114.43  3.000
 06O  H91   C62  H90   105.55  3.000
 06O  H91   C62  C63   110.01  3.000
 06O  H90   C62  C63   108.43  3.000
 06O  H91   C62  C61   108.83  3.000
 06O  H90   C62  C61   108.92  3.000
 06O  C63   C62  C61   114.70  3.000
 06O  H93   C63  H92   106.19  3.000
 06O  H93   C63  C64   109.20  3.000
 06O  H92   C63  C64   108.90  3.000
 06O  H93   C63  C62   108.66  3.000
 06O  H92   C63  C62   110.36  3.000
 06O  C64   C63  C62   113.29  3.000
 06O  H95   C64  H94   106.04  3.000
 06O  H95   C64  C65   110.27  3.000
 06O  H94   C64  C65   108.66  3.000
 06O  H95   C64  C63   108.93  3.000
 06O  H94   C64  C63   109.06  3.000
 06O  C65   C64  C63   113.60  3.000
 06O  H97   C65  H96   105.91  3.000
 06O  H97   C65  C66   108.99  3.000
 06O  H96   C65  C66   108.81  3.000
 06O  H97   C65  C64   108.61  3.000
 06O  H96   C65  C64   110.13  3.000
 06O  C66   C65  C64   114.06  3.000
 06O  H99   C66  H98   105.99  3.000
 06O  H99   C66  C67   109.60  3.000
 06O  H98   C66  C67   108.96  3.000
 06O  H99   C66  C65   109.33  3.000
 06O  H98   C66  C65   108.84  3.000
 06O  C67   C66  C65   113.82  3.000
 06O  H102  C67  H101  107.50  3.000
 06O  H102  C67  H100  107.59  3.000
 06O  H101  C67  H100  107.29  3.000
 06O  H102  C67  C66   110.97  3.000
 06O  H101  C67  C66   112.03  3.000
 06O  H100  C67  C66   111.24  3.000
 06O  H103  C71  O72   110.90  3.000
 06O  H103  C71  CA2   108.65  3.000
 06O  O72   C71  CA2   107.56  3.000
 06O  H103  C71  C24   109.06  3.000
 06O  CA2   C71  C24   109.73  3.000
 06O  O72   C71  C24   110.89  3.000
 06O  H104  CA2  OA3   110.38  3.000
 06O  H104  CA2  C71   107.92  3.000
 06O  OA3   CA2  C71   111.19  3.000
 06O  H104  CA2  C02   108.02  3.000
 06O  C71   CA2  C02   111.10  3.000
 06O  OA3   CA2  C02   108.19  3.000
 06O  H105  O01  C02   108.61  3.000
 06O  H106  O04  C03   109.32  3.000
 06O  C07   O06  C05   119.22  3.000
 06O  P26   O25  C24   129.10  3.000
 06O  P26   O27  C28   121.22  3.000
 06O  C31   O30  C29   120.18  3.000
 06O  C52   O51  C50   117.84  3.000
 06O  H107  O69  P26   114.36  3.000
 06O  H108  O72  C71   109.19  3.000
 06O  H109  OA3  CA2   107.38  3.000
 06O  O70   P26  O69   114.66  3.000
 06O  O69   P26  O27   100.61  3.000
 06O  O70   P26  O27   118.10  3.000
 06O  O27   P26  O25   102.94  3.000
 06O  O69   P26  O25   107.75  3.000
 06O  O70   P26  O25   111.48  3.000
 06O  O49   C31  O30   123.86  3.000
 06O  O49   C31  C32   124.59  3.000
 06O  O30   C31  C32   111.52  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
 06O  Var_01   O23   C07  O06  C05     4.93  30.0  3
 06O  Var_02   C08   C07  O06  C05  -173.26  30.0  3
 06O  Var_03   O70   P26  O25  C24   166.64  30.0  3
 06O  Var_04   O69   P26  O25  C24   -66.72  30.0  3
 06O  Var_05   O27   P26  O25  C24    39.07  30.0  3
 06O  Var_06   C41   C40  C39  C38    -1.39   0.0  2
 06O  Var_07   C43   C42  C41  C40     3.50   0.0  2
 06O  Var_08   C11   C12  C13  C14   -61.64  30.0  1
 06O  Var_09   C17   C16  C15  C14  -173.02  30.0  3
 06O  Var_10   C08   C09  C10  C11    73.51  30.0  2
 06O  Var_11   C07   C08  C09  C10  -168.09  30.0  3
 06O  Var_12   C13   C12  C11  C10  -172.88  30.0  3
 06O  Var_13   C09   C10  C11  C12  -178.31  30.0  1
 06O  Var_14   C15   C14  C13  C12  -168.82  30.0  3
 06O  Var_15   C16   C15  C14  C13   -63.41  30.0  3
 06O  Var_16   C18   C17  C16  C15   179.16  30.0  3
 06O  Var_17   C19   C18  C17  C16  -176.49  30.0  3
 06O  Var_18   C17   C18  C19  C20   -68.07  30.0  2
 06O  Var_19   C18   C19  C20  C21   174.50  30.0  2
 06O  Var_20   C19   C20  C21  C22    65.86  30.0  1
 06O  Var_21   O06   C07  C08  C09  -156.96  30.0  1
 06O  Var_22   O23   C07  C08  C09    24.91  30.0  1
 06O  Var_23   O70   P26  O27  C28    43.24  30.0  1
 06O  Var_24   O69   P26  O27  C28   -82.30  30.0  1
 06O  Var_25   O25   P26  O27  C28   166.52  30.0  1
 06O  Var_26   P26   O27  C28  C29   -94.18  30.0  2
 06O  Var_27   O49   C31  O30  C29    -5.17  30.0  3
 06O  Var_28   C32   C31  O30  C29   172.95  30.0  3
 06O  Var_29   C52   O51  C50  C29   -88.22  30.0  3
 06O  Var_30   C34   C33  C32  C31    56.23  30.0  2
 06O  Var_31   C35   C34  C33  C32    64.09  30.0  3
 06O  Var_32   O30   C31  C32  C33  -126.96  30.0  3
 06O  Var_33   O49   C31  C32  C33    51.16  30.0  3
 06O  Var_34   C36   C35  C34  C33  -174.70  30.0  3
 06O  Var_35   C37   C36  C35  C34  -177.84  30.0  3
 06O  Var_36   C38   C37  C36  C35    67.89  30.0  3
 06O  Var_37   C39   C38  C37  C36   169.55  30.0  3
 06O  Var_38   C40   C39  C38  C37  -125.39  30.0  3
 06O  Var_39   C42   C41  C40  C39    58.65  30.0  1
 06O  Var_40   C44   C43  C42  C41   130.77  30.0  3
 06O  Var_41   C45   C44  C43  C42   -58.68  30.0  3
 06O  Var_42   C46   C45  C44  C43   -57.87  30.0  3
 06O  Var_43   C47   C46  C45  C44  -172.93  30.0  3
 06O  Var_44   C48   C47  C46  C45   179.37  30.0  3
 06O  Var_45   O68   C52  O51  C50     4.70  30.0  3
 06O  Var_46   C53   C52  O51  C50  -175.71  30.0  3
 06O  Var_47   C55   C54  C53  C52    76.71  30.0  2
 06O  Var_48   C56   C55  C54  C53   -66.83  30.0  3
 06O  Var_49   O51   C52  C53  C54    34.84  30.0  2
 06O  Var_50   O68   C52  C53  C54  -145.58  30.0  2
 06O  Var_51   C57   C56  C55  C54    97.16  30.0  3
 06O  Var_52   C58   C57  C56  C55  -164.59  30.0  3
 06O  Var_53   C59   C58  C57  C56   -56.60  30.0  3
 06O  Var_54   C60   C59  C58  C57   -61.33  30.0  3
 06O  Var_55   C61   C60  C59  C58  -174.88  30.0  3
 06O  Var_56   C62   C61  C60  C59   179.44  30.0  3
 06O  Var_57   C63   C62  C61  C60    66.55  30.0  3
 06O  Var_58   C64   C63  C62  C61   177.73  30.0  2
 06O  Var_59   C65   C64  C63  C62    68.06  30.0  3
 06O  Var_60   C66   C65  C64  C63   174.96  30.0  3
 06O  Var_61   C67   C66  C65  C64    65.61  30.0  3
 06O  Var_62   H54   C40  C39  C38  -175.96   0.0  2
 06O  Var_63   H56   C42  C41  C40   179.60   0.0  2
 06O  Var_64   H53   C39  C40  C41   177.86   0.0  2
 06O  Var_65   H55   C41  C42  C43  -175.14   0.0  2
 06O  Var_66   H7    C12  C13  C14   176.48  30.0  1
 06O  Var_67   H8    C12  C13  C14    61.05  30.0  1
 06O  Var_68   H13   C16  C15  C14   -51.39  30.0  3
 06O  Var_69   H14   C16  C15  C14    64.56  30.0  3
 06O  Var_70   H31   C09  C10  C11   -49.09  30.0  2
 06O  Var_71   H32   C09  C10  C11  -165.07  30.0  2
 06O  Var_72   H9    C13  C12  C11    61.61  30.0  3
 06O  Var_73   H10   C13  C12  C11   176.57  30.0  3
 06O  Var_74   H29   C08  C09  C10    67.73  30.0  3
 06O  Var_75   H30   C08  C09  C10   -49.15  30.0  3
 06O  Var_76   H7    C12  C11  C10   -51.09  30.0  3
 06O  Var_77   H8    C12  C11  C10    64.37  30.0  3
 06O  Var_78   H5    C10  C11  C12    60.55  30.0  1
 06O  Var_79   H6    C10  C11  C12   -55.09  30.0  1
 06O  Var_80   H1    C14  C13  C12   -47.30  30.0  3
 06O  Var_81   H2    C14  C13  C12    68.55  30.0  3
 06O  Var_82   H3    C11  C12  C13    63.90  30.0  2
 06O  Var_83   H4    C11  C12  C13   -51.75  30.0  2
 06O  Var_84   H11   C15  C14  C13    59.69  30.0  3
 06O  Var_85   H12   C15  C14  C13   175.04  30.0  3
 06O  Var_86   H9    C13  C14  C15    68.40  30.0  2
 06O  Var_87   H10   C13  C14  C15   -47.06  30.0  2
 06O  Var_88   H22   C17  C16  C15   -57.52  30.0  3
 06O  Var_89   H23   C17  C16  C15    57.78  30.0  3
 06O  Var_90   H1    C14  C15  C16   174.97  30.0  1
 06O  Var_91   H2    C14  C15  C16    59.80  30.0  1
 06O  Var_92   H24   C18  C17  C16   -55.31  30.0  3
 06O  Var_93   H25   C18  C17  C16    59.57  30.0  3
 06O  Var_94   H24   C18  C19  C20   170.85  30.0  2
 06O  Var_95   H25   C18  C19  C20    55.90  30.0  2
 06O  Var_96   H19   C22  C21  C20   177.00  30.0  3
 06O  Var_97   H20   C22  C21  C20   -62.93  30.0  3
 06O  Var_98   H21   C22  C21  C20    57.39  30.0  3
 06O  Var_99   H33   C19  C20  C21    52.28  30.0  2
 06O  Var_100  H34   C19  C20  C21   -63.19  30.0  2
 06O  Var_101  H15   C20  C21  C22   -56.70  30.0  1
 06O  Var_102  H16   C20  C21  C22  -171.93  30.0  1
 06O  Var_103  H11   C15  C16  C17    63.84  30.0  2
 06O  Var_104  H12   C15  C16  C17   -51.47  30.0  2
 06O  Var_105  H33   C19  C18  C17    54.32  30.0  3
 06O  Var_106  H34   C19  C18  C17   169.18  30.0  3
 06O  Var_107  H13   C16  C17  C18    57.62  30.0  2
 06O  Var_108  H14   C16  C17  C18   -57.81  30.0  2
 06O  Var_109  H15   C20  C19  C18   -62.73  30.0  3
 06O  Var_110  H16   C20  C19  C18    52.93  30.0  3
 06O  Var_111  H31   C09  C08  C07   -46.10  30.0  3
 06O  Var_112  H32   C09  C08  C07    69.98  30.0  3
 06O  Var_113  H5    C10  C09  C08  -165.40  30.0  3
 06O  Var_114  H6    C10  C09  C08   -49.76  30.0  3
 06O  Var_115  H3    C11  C10  C09   -55.31  30.0  3
 06O  Var_116  H4    C11  C10  C09    60.26  30.0  3
 06O  Var_117  H22   C17  C18  C19    60.95  30.0  2
 06O  Var_118  H23   C17  C18  C19   -55.03  30.0  2
 06O  Var_119  H17   C21  C20  C19  -172.08  30.0  3
 06O  Var_120  H18   C21  C20  C19   -57.11  30.0  3
 06O  Var_121  H41   C33  C32  C31   178.96  30.0  2
 06O  Var_122  H42   C33  C32  C31   -66.40  30.0  2
 06O  Var_123  H43   C34  C33  C32  -173.77  30.0  3
 06O  Var_124  H44   C34  C33  C32   -59.44  30.0  3
 06O  Var_125  H45   C35  C34  C33   -53.89  30.0  3
 06O  Var_126  H46   C35  C34  C33    62.56  30.0  3
 06O  Var_127  H39   C32  C33  C34   -67.67  30.0  3
 06O  Var_128  H40   C32  C33  C34   174.71  30.0  3
 06O  Var_129  H47   C36  C35  C34   -54.27  30.0  3
 06O  Var_130  H48   C36  C35  C34    60.74  30.0  3
 06O  Var_131  H41   C33  C34  C35   -57.59  30.0  2
 06O  Var_132  H42   C33  C34  C35  -173.42  30.0  2
 06O  Var_133  H49   C37  C36  C35  -170.74  30.0  3
 06O  Var_134  H50   C37  C36  C35   -55.66  30.0  3
 06O  Var_135  H43   C34  C35  C36    63.49  30.0  2
 06O  Var_136  H44   C34  C35  C36   -50.66  30.0  2
 06O  Var_137  H51   C38  C37  C36   -70.48  30.0  3
 06O  Var_138  H52   C38  C37  C36    46.06  30.0  3
 06O  Var_139  H45   C35  C36  C37    60.26  30.0  2
 06O  Var_140  H46   C35  C36  C37   -56.01  30.0  2
 06O  Var_141  H53   C39  C38  C37    55.35  30.0  3
 06O  Var_142  H47   C36  C37  C38   -55.88  30.0  1
 06O  Var_143  H48   C36  C37  C38  -170.83  30.0  1
 06O  Var_144  H49   C37  C38  C39    48.30  30.0  3
 06O  Var_145  H50   C37  C38  C39   -66.98  30.0  3
 06O  Var_146  H55   C41  C40  C39  -122.69  30.0  1
 06O  Var_147  H51   C38  C39  C40   114.03  30.0  2
 06O  Var_148  H52   C38  C39  C40    -2.49  30.0  2
 06O  Var_149  H57   C43  C42  C41  -109.21  30.0  3
 06O  Var_150  H58   C43  C42  C41     7.18  30.0  3
 06O  Var_151  H54   C40  C41  C42  -126.70  30.0  2
 06O  Var_152  H59   C44  C43  C42    63.77  30.0  3
 06O  Var_153  H60   C44  C43  C42   178.77  30.0  3
 06O  Var_154  H61   C45  C44  C43    65.29  30.0  3
 06O  Var_155  H62   C45  C44  C43  -179.59  30.0  3
 06O  Var_156  H56   C42  C43  C44   -45.40  30.0  2
 06O  Var_157  H63   C46  C45  C44   -51.11  30.0  3
 06O  Var_158  H64   C46  C45  C44    65.09  30.0  3
 06O  Var_159  H57   C43  C44  C45  -179.80  30.0  3
 06O  Var_160  H58   C43  C44  C45    64.82  30.0  3
 06O  Var_161  H65   C47  C46  C45   -58.57  30.0  3
 06O  Var_162  H66   C47  C46  C45    57.12  30.0  3
 06O  Var_163  H59   C44  C45  C46   179.65  30.0  2
 06O  Var_164  H60   C44  C45  C46    64.46  30.0  2
 06O  Var_165  H67   C48  C47  C46   178.79  30.0  3
 06O  Var_166  H68   C48  C47  C46   -60.57  30.0  3
 06O  Var_167  H69   C48  C47  C46    58.96  30.0  3
 06O  Var_168  H61   C45  C46  C47    63.50  30.0  1
 06O  Var_169  H62   C45  C46  C47   -51.51  30.0  1
 06O  Var_170  H63   C46  C47  C48    57.40  30.0  2
 06O  Var_171  H64   C46  C47  C48   -57.95  30.0  2
 06O  Var_172  H70   C50  O51  C52   151.43  30.0  2
 06O  Var_173  H71   C50  O51  C52    34.06  30.0  2
 06O  Var_174  H74   C54  C53  C52  -163.22  30.0  2
 06O  Var_175  H75   C54  C53  C52   -49.05  30.0  2
 06O  Var_176  H76   C55  C54  C53    57.82  30.0  3
 06O  Var_177  H77   C55  C54  C53   171.31  30.0  3
 06O  Var_178  H78   C56  C55  C54  -141.38  30.0  3
 06O  Var_179  H79   C56  C55  C54   -26.85  30.0  3
 06O  Var_180  H72   C53  C54  C55   -48.27  30.0  3
 06O  Var_181  H73   C53  C54  C55  -163.77  30.0  3
 06O  Var_182  H80   C57  C56  C55   -42.98  30.0  3
 06O  Var_183  H81   C57  C56  C55    71.93  30.0  3
 06O  Var_184  H74   C54  C55  C56   173.80  30.0  1
 06O  Var_185  H75   C54  C55  C56    59.12  30.0  1
 06O  Var_186  H82   C58  C57  C56    66.14  30.0  3
 06O  Var_187  H83   C58  C57  C56  -179.31  30.0  3
 06O  Var_188  H76   C55  C56  C57   -27.14  30.0  1
 06O  Var_189  H77   C55  C56  C57  -142.47  30.0  1
 06O  Var_190  H84   C59  C58  C57    62.68  30.0  3
 06O  Var_191  H85   C59  C58  C57   177.89  30.0  3
 06O  Var_192  H78   C56  C57  C58    73.67  30.0  1
 06O  Var_193  H79   C56  C57  C58   -40.69  30.0  1
 06O  Var_194  H86   C60  C59  C58   -53.49  30.0  3
 06O  Var_195  H87   C60  C59  C58    62.49  30.0  3
 06O  Var_196  H80   C57  C58  C59  -179.32  30.0  2
 06O  Var_197  H81   C57  C58  C59    66.08  30.0  2
 06O  Var_198  H88   C61  C60  C59   -57.39  30.0  3
 06O  Var_199  H89   C61  C60  C59    57.54  30.0  3
 06O  Var_200  H82   C58  C59  C60   176.03  30.0  1
 06O  Var_201  H83   C58  C59  C60    61.52  30.0  1
 06O  Var_202  H90   C62  C61  C60  -171.75  30.0  3
 06O  Var_203  H91   C62  C61  C60   -57.15  30.0  3
 06O  Var_204  H84   C59  C60  C61    60.66  30.0  1
 06O  Var_205  H85   C59  C60  C61   -54.56  30.0  1
 06O  Var_206  H92   C63  C62  C61   -59.87  30.0  2
 06O  Var_207  H93   C63  C62  C61    56.18  30.0  2
 06O  Var_208  H86   C60  C61  C62    58.12  30.0  2
 06O  Var_209  H87   C60  C61  C62   -58.21  30.0  2
 06O  Var_210  H94   C64  C63  C62  -170.59  30.0  3
 06O  Var_211  H95   C64  C63  C62   -55.27  30.0  3
 06O  Var_212  H88   C61  C62  C63   -56.47  30.0  2
 06O  Var_213  H89   C61  C62  C63  -171.86  30.0  2
 06O  Var_214  H96   C65  C64  C63   -62.37  30.0  3
 06O  Var_215  H97   C65  C64  C63    53.20  30.0  3
 06O  Var_216  H90   C62  C63  C64    55.76  30.0  3
 06O  Var_217  H91   C62  C63  C64   -59.20  30.0  3
 06O  Var_218  H98   C66  C65  C64  -172.66  30.0  3
 06O  Var_219  H99   C66  C65  C64   -57.31  30.0  3
 06O  Var_220  H92   C63  C64  C65   -55.15  30.0  2
 06O  Var_221  H93   C63  C64  C65  -170.70  30.0  2
 06O  Var_222  H100  C67  C66  C65   176.54  30.0  3
 06O  Var_223  H101  C67  C66  C65   -63.37  30.0  3
 06O  Var_224  H102  C67  C66  C65    56.80  30.0  3
 06O  Var_225  H94   C64  C65  C66    53.38  30.0  2
 06O  Var_226  H95   C64  C65  C66   -62.44  30.0  2
 06O  Var_227  H96   C65  C66  C67   -57.78  30.0  1
 06O  Var_228  H97   C65  C66  C67  -172.84  30.0  1
 06O  Var_229  H29   C08  C07  O06   -32.34  30.0  3
 06O  Var_230  H30   C08  C07  O06    81.23  30.0  3
 06O  Var_231  H29   C08  C07  O23   149.54  30.0  3
 06O  Var_232  H30   C08  C07  O23   -96.89  30.0  3
 06O  Var_233  H39   C32  C31  O30    -2.63  30.0  3
 06O  Var_234  H40   C32  C31  O30   113.64  30.0  3
 06O  Var_235  H39   C32  C31  O49   175.48  30.0  3
 06O  Var_236  H40   C32  C31  O49   -68.25  30.0  3
 06O  Var_237  H72   C53  C52  O51   161.45  30.0  3
 06O  Var_238  H73   C53  C52  O51   -86.30  30.0  3
 06O  Var_239  H72   C53  C52  O68   -18.96  30.0  3
 06O  Var_240  H73   C53  C52  O68    93.29  30.0  3
 06O  Var_241  H36   C28  O27  P26    28.44  30.0  3
 06O  Var_242  H37   C28  O27  P26   145.86  30.0  3
 06O  Var_243  H54   C40  C39  H53     3.29   0.0  2
 06O  Var_244  H56   C42  C41  H55     0.96   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
 06O  chir_01  C02  O01  CA2  C03  negativ
 06O  chir_02  C03  O04  C02  C05  positiv
 06O  chir_03  C05  O06  C24  C03  negativ
 06O  chir_04  C24  O25  C71  C05  negativ
 06O  chir_05  C29  O30  C28  C50  negativ
 06O  chir_06  C71  O72  CA2  C24  positiv
 06O  chir_07  CA2  OA3  C71  C02  positiv
 06O  chir_08  P26  O69  O25  O27  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
 06O  plan-1  C07  0.020
 06O  plan-1  C08  0.020
 06O  plan-1  O06  0.020
 06O  plan-1  O23  0.020
 06O  plan-2  C32  0.020
 06O  plan-2  O30  0.020
 06O  plan-2  O49  0.020
 06O  plan-2  C31  0.020
 06O  plan-3  C52  0.020
 06O  plan-3  C53  0.020
 06O  plan-3  O51  0.020
 06O  plan-3  O68  0.020
 06O  plan-4  C38  0.020
 06O  plan-4  C39  0.020
 06O  plan-4  C40  0.020
 06O  plan-4  C41  0.020
 06O  plan-4  H53  0.020
 06O  plan-4  H54  0.020
 06O  plan-5  C40  0.020
 06O  plan-5  C41  0.020
 06O  plan-5  C42  0.020
 06O  plan-5  C43  0.020
 06O  plan-5  H55  0.020
 06O  plan-5  H56  0.020

