# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 10:00:07 2020
#   Inital geometry file: a 310 line input string
#   Ligand name: (2R)-2,3-dihydroxypropyl (2S)-2-{[(3R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl hydrogen (R)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OCC[C@H](C)CCCC(C)CCCC(C)CCCC(C)C
#
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
 L4P  L4P  '(2R)-2,3-dihydroxypropyl (2S)-2-{[(3R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propyl hydrogen (R)-phosphate'  ligand  149  55  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L4P
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
 L4P  C1    C  CH2    0  -0.133   -8.5441  19.1039   5.7240
 L4P  C2    C  CH1    0  -0.021   -7.0819  19.4230   5.9617
 L4P  C3    C  CH2    0  -0.180   -6.8474  20.9263   6.0878
 L4P  C4    C  CH2    0  -0.170   -4.4933  22.1149   3.3449
 L4P  C5    C  CH1    0  -0.039   -3.0011  22.3922   3.2598
 L4P  C6    C  CH2    0  -0.161   -2.4001  21.6241   2.0953
 L4P  O1    O  O2     0  -0.489   -8.6823  17.7235   5.5214
 L4P  O2    O  O2     0  -0.498   -6.6895  18.7684   7.1440
 L4P  O3    O  O2     0  -0.628   -7.1529  21.5403   4.8514
 L4P  O4    O  O2     0  -0.633   -5.0177  22.8573   4.4300
 L4P  O5    O  OH1    0  -0.670   -2.7432  23.7637   3.0718
 L4P  O6    O  OH1    0  -0.664   -1.0058  21.7714   1.9835
 L4P  O1P   O  O      0  -0.791   -6.8146  23.9138   5.7936
 L4P  O2P   O  OP    -1  -0.791   -7.2309  23.4451   3.2461
 L4P  P1    P  P      0   1.380   -6.6425  23.0761   4.5688
 L4P  C11   C  CH2    0  -0.122  -10.0138  17.3289   5.2866
 L4P  C12   C  CH2    0  -0.456  -10.0592  15.8192   5.1511
 L4P  C13   C  CH1    0  -0.232  -11.4398  15.2845   4.7614
 L4P  C14   C  CH3    0  -0.675  -12.5009  15.5956   5.8155
 L4P  C15   C  CH2    0  -0.415  -11.3881  13.7866   4.4371
 L4P  C16   C  CH2    0  -0.437  -11.0692  12.8642   5.6111
 L4P  C17   C  CH2    0  -0.388  -10.9475  11.4102   5.1687
 L4P  C18   C  CH1    0  -0.228  -10.7856  10.3883   6.2967
 L4P  C19   C  CH3    0  -0.668   -9.5349  10.6494   7.1300
 L4P  C20   C  CH2    0  -0.420  -10.7859   8.9783   5.6980
 L4P  C21   C  CH2    0  -0.451  -10.7736   7.8247   6.6990
 L4P  C22   C  CH2    0  -0.419  -11.9498   7.8154   7.6721
 L4P  C23   C  CH1    0  -0.222  -13.3509   7.7178   7.0577
 L4P  C24   C  CH3    0  -0.660  -14.3908   7.8651   8.1671
 L4P  C25   C  CH2    0  -0.412  -13.5867   6.4095   6.2813
 L4P  C26   C  CH2    0  -0.443  -13.2730   6.4575   4.7884
 L4P  C27   C  CH2    0  -0.408  -13.5837   5.1375   4.0916
 L4P  C28   C  CH1    0  -0.229  -13.2791   5.0934   2.5900
 L4P  C29   C  CH3    0  -0.658  -14.1465   6.0643   1.7936
 L4P  C30   C  CH3    0  -0.659  -11.7994   5.3202   2.2914
 L4P  C41   C  CH2    0  -0.132   -5.3065  18.5155   7.2693
 L4P  C42   C  CH2    0  -0.456   -5.0992  17.4731   8.3520
 L4P  C43   C  CH1    0  -0.234   -3.6216  17.1973   8.6419
 L4P  C44   C  CH3    0  -0.672   -2.9128  16.5534   7.4511
 L4P  C45   C  CH2    0  -0.415   -3.4439  16.3717   9.9203
 L4P  C46   C  CH2    0  -0.436   -4.0008  14.9520   9.8749
 L4P  C47   C  CH2    0  -0.390   -3.8100  14.2249  11.2015
 L4P  C48   C  CH1    0  -0.231   -4.1671  12.7374  11.1835
 L4P  C49   C  CH3    0  -0.665   -5.6342  12.5096  10.8302
 L4P  C50   C  CH2    0  -0.417   -3.8035  12.1074  12.5308
 L4P  C51   C  CH2    0  -0.450   -3.9677  10.5915  12.6243
 L4P  C52   C  CH2    0  -0.414   -3.1846   9.7922  11.5840
 L4P  C53   C  CH1    0  -0.233   -1.6728  10.0368  11.5373
 L4P  C54   C  CH3    0  -0.658   -1.0689   9.2551  10.3729
 L4P  C55   C  CH2    0  -0.400   -0.9939   9.7030  12.8666
 L4P  C56   C  CH2    0  -0.434    0.5020   9.9979  12.8963
 L4P  C57   C  CH2    0  -0.409    1.1090   9.8092  14.2830
 L4P  C58   C  CH1    0  -0.230    2.6192  10.0517  14.3820
 L4P  C59   C  CH3    0  -0.658    3.4233   9.0395  13.5702
 L4P  C60   C  CH3    0  -0.658    3.0025  11.4778  13.9968
 L4P  H12   H  HCH2   0   0.206   -8.9022  19.6698   4.8541
 L4P  H11   H  HCH2   0   0.196   -9.1396  19.4381   6.5882
 L4P  H2    H  HCH1   0   0.209   -6.4956  19.0499   5.1072
 L4P  H32   H  HCH2   0   0.221   -5.8026  21.1005   6.3688
 L4P  H31   H  HCH2   0   0.214   -7.4703  21.3316   6.8934
 L4P  H42   H  HCH2   0   0.209   -4.6624  21.0421   3.4902
 L4P  H41   H  HCH2   0   0.211   -4.9759  22.4037   2.4043
 L4P  H5    H  HCH1   0   0.202   -2.5333  22.0317   4.1914
 L4P  H62   H  HCH2   0   0.220   -2.8310  21.9903   1.1598
 L4P  H61   H  HCH2   0   0.201   -2.6901  20.5697   2.1905
 L4P  H5O   H  HOH1   0   0.447   -3.1863  24.2442   3.7791
 L4P  H6O   H  HOH1   0   0.447   -0.5992  21.3963   2.7706
 L4P  H112  H  HCH2   0   0.195  -10.6591  17.6655   6.1102
 L4P  H111  H  HCH2   0   0.189  -10.4002  17.8029   4.3710
 L4P  H122  H  HCH2   0   0.223   -9.3352  15.5170   4.3871
 L4P  H121  H  HCH2   0   0.220   -9.7338  15.3657   6.0923
 L4P  H13   H  HCH1   0   0.218  -11.7348  15.7916   3.8345
 L4P  H143  H  HCH3   0   0.227  -13.4529  15.1273   5.5586
 L4P  H142  H  HCH3   0   0.219  -12.2050  15.2304   6.8011
 L4P  H141  H  HCH3   0   0.231  -12.6828  16.6670   5.9065
 L4P  H152  H  HCH2   0   0.216  -12.3525  13.4907   4.0097
 L4P  H151  H  HCH2   0   0.213  -10.6453  13.6247   3.6480
 L4P  H162  H  HCH2   0   0.212  -11.8507  12.9455   6.3738
 L4P  H161  H  HCH2   0   0.218  -10.1399  13.1839   6.0893
 L4P  H172  H  HCH2   0   0.202  -10.1026  11.3121   4.4764
 L4P  H171  H  HCH2   0   0.209  -11.8409  11.1444   4.5923
 L4P  H18   H  HCH1   0   0.208  -11.6567  10.4856   6.9576
 L4P  H193  H  HCH3   0   0.209   -8.6350  10.5910   6.5112
 L4P  H192  H  HCH3   0   0.229   -9.5525  11.6378   7.5903
 L4P  H191  H  HCH3   0   0.228   -9.4284   9.9251   7.9386
 L4P  H202  H  HCH2   0   0.212   -9.9185   8.8807   5.0346
 L4P  H201  H  HCH2   0   0.218  -11.6637   8.8846   5.0506
 L4P  H212  H  HCH2   0   0.222  -10.7413   6.8804   6.1485
 L4P  H211  H  HCH2   0   0.224   -9.8456   7.8459   7.2776
 L4P  H222  H  HCH2   0   0.213  -11.8240   6.9788   8.3693
 L4P  H221  H  HCH2   0   0.213  -11.9050   8.7196   8.2894
 L4P  H23   H  HCH1   0   0.212  -13.4835   8.5565   6.3618
 L4P  H243  H  HCH3   0   0.223  -15.4048   7.8769   7.7638
 L4P  H242  H  HCH3   0   0.212  -14.3256   7.0312   8.8703
 L4P  H241  H  HCH3   0   0.220  -14.2472   8.7871   8.7338
 L4P  H252  H  HCH2   0   0.214  -14.6387   6.1214   6.3857
 L4P  H251  H  HCH2   0   0.208  -13.0157   5.5987   6.7496
 L4P  H262  H  HCH2   0   0.212  -13.8496   7.2689   4.3324
 L4P  H261  H  HCH2   0   0.224  -12.2236   6.7136   4.6317
 L4P  H272  H  HCH2   0   0.211  -13.0197   4.3384   4.5856
 L4P  H271  H  HCH2   0   0.211  -14.6419   4.8947   4.2424
 L4P  H28   H  HCH1   0   0.216  -13.5293   4.0809   2.2533
 L4P  H293  H  HCH3   0   0.224  -13.9986   5.9316   0.7203
 L4P  H292  H  HCH3   0   0.221  -15.2078   5.9150   2.0021
 L4P  H291  H  HCH3   0   0.215  -13.9066   7.1036   2.0270
 L4P  H303  H  HCH3   0   0.225  -11.5813   5.1337   1.2384
 L4P  H302  H  HCH3   0   0.213  -11.4966   6.3471   2.5064
 L4P  H301  H  HCH3   0   0.221  -11.1643   4.6578   2.8829
 L4P  H412  H  HCH2   0   0.200   -4.9000  18.1655   6.3112
 L4P  H411  H  HCH2   0   0.195   -4.7548  19.4289   7.5330
 L4P  H422  H  HCH2   0   0.225   -5.5840  17.8220   9.2698
 L4P  H421  H  HCH2   0   0.220   -5.6059  16.5489   8.0578
 L4P  H43   H  HCH1   0   0.218   -3.1407  18.1652   8.8319
 L4P  H443  H  HCH3   0   0.226   -1.8877  16.2790   7.7072
 L4P  H442  H  HCH3   0   0.218   -3.4264  15.6472   7.1247
 L4P  H441  H  HCH3   0   0.231   -2.8622  17.2251   6.5937
 L4P  H452  H  HCH2   0   0.215   -2.3754  16.3210  10.1563
 L4P  H451  H  HCH2   0   0.214   -3.9096  16.9104  10.7532
 L4P  H462  H  HCH2   0   0.211   -3.5044  14.3826   9.0820
 L4P  H461  H  HCH2   0   0.220   -5.0617  14.9784   9.6126
 L4P  H472  H  HCH2   0   0.203   -4.3980  14.7265  11.9799
 L4P  H471  H  HCH2   0   0.209   -2.7618  14.3256  11.5068
 L4P  H48   H  HCH1   0   0.208   -3.5541  12.2646  10.4051
 L4P  H493  H  HCH3   0   0.209   -6.2894  13.0006  11.5551
 L4P  H492  H  HCH3   0   0.230   -5.8794  12.9033   9.8437
 L4P  H491  H  HCH3   0   0.228   -5.8910  11.4494  10.8203
 L4P  H502  H  HCH2   0   0.213   -4.4120  12.5759  13.3131
 L4P  H501  H  HCH2   0   0.213   -2.7677  12.3732  12.7682
 L4P  H512  H  HCH2   0   0.222   -3.6798  10.2746  13.6304
 L4P  H511  H  HCH2   0   0.222   -5.0253  10.3273  12.5339
 L4P  H522  H  HCH2   0   0.213   -3.3606   8.7247  11.7591
 L4P  H521  H  HCH2   0   0.214   -3.5957   9.9986  10.5900
 L4P  H53   H  HCH1   0   0.207   -1.5002  11.1028  11.3399
 L4P  H543  H  HCH3   0   0.227   -0.0070   9.4649  10.2405
 L4P  H542  H  HCH3   0   0.209   -1.1780   8.1778  10.5246
 L4P  H541  H  HCH3   0   0.223   -1.5688   9.5079   9.4358
 L4P  H552  H  HCH2   0   0.202   -1.1642   8.6461  13.1063
 L4P  H551  H  HCH2   0   0.217   -1.4724  10.2731  13.6699
 L4P  H562  H  HCH2   0   0.217    1.0198   9.3559  12.1790
 L4P  H561  H  HCH2   0   0.210    0.6651  11.0258  12.5547
 L4P  H572  H  HCH2   0   0.211    0.5997  10.4775  14.9863
 L4P  H571  H  HCH2   0   0.211    0.8949   8.7917  14.6298
 L4P  H58   H  HCH1   0   0.216    2.8869   9.9114  15.4356
 L4P  H593  H  HCH3   0   0.225    4.4935   9.1542  13.7520
 L4P  H592  H  HCH3   0   0.221    3.1520   8.0140  13.8279
 L4P  H591  H  HCH3   0   0.214    3.2637   9.1635  12.4969
 L4P  H603  H  HCH3   0   0.224    4.0610  11.6626  14.1879
 L4P  H602  H  HCH3   0   0.215    2.8266  11.6654  12.9360
 L4P  H601  H  HCH3   0   0.221    2.4301  12.2155  14.5625

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
 L4P  C1   C2    single  1.515  0.020  1.515
 L4P  C1   O1    single  1.402  0.020  1.402
 L4P  C1   H12   single  0.970  0.020  1.090
 L4P  C1   H11   single  0.970  0.020  1.090
 L4P  C2   C3    single  1.527  0.020  1.527
 L4P  C2   O2    single  1.407  0.020  1.407
 L4P  C2   H2    single  0.970  0.020  1.090
 L4P  C3   O3    single  1.414  0.020  1.414
 L4P  C3   H32   single  0.970  0.020  1.090
 L4P  C3   H31   single  0.970  0.020  1.090
 L4P  C4   C5    single  1.520  0.020  1.520
 L4P  C4   O4    single  1.416  0.020  1.416
 L4P  C4   H42   single  0.970  0.020  1.090
 L4P  C4   H41   single  0.970  0.020  1.090
 L4P  C5   C6    single  1.519  0.020  1.519
 L4P  C5   O5    single  1.408  0.020  1.408
 L4P  C5   H5    single  0.970  0.020  1.090
 L4P  C6   O6    single  1.407  0.020  1.407
 L4P  C6   H62   single  0.970  0.020  1.090
 L4P  C6   H61   single  0.970  0.020  1.090
 L4P  O1   C11   single  1.408  0.020  1.408
 L4P  O2   C41   single  1.411  0.020  1.411
 L4P  O3   P1    single  1.643  0.020  1.643
 L4P  O4   P1    single  1.645  0.020  1.645
 L4P  O5   H5O   single  0.850  0.020  0.980
 L4P  O6   H6O   single  0.850  0.020  0.980
 L4P  O1P  P1    deloc   1.494  0.020  1.494
 L4P  O2P  P1    deloc   1.494  0.020  1.494
 L4P  C11  C12   single  1.516  0.020  1.516
 L4P  C11  H112  single  0.970  0.020  1.090
 L4P  C11  H111  single  0.970  0.020  1.090
 L4P  C12  C13   single  1.531  0.020  1.531
 L4P  C12  H122  single  0.970  0.020  1.090
 L4P  C12  H121  single  0.970  0.020  1.090
 L4P  C13  C14   single  1.528  0.020  1.528
 L4P  C13  C15   single  1.533  0.020  1.533
 L4P  C13  H13   single  0.970  0.020  1.090
 L4P  C14  H143  single  0.970  0.020  1.090
 L4P  C14  H142  single  0.970  0.020  1.090
 L4P  C14  H141  single  0.970  0.020  1.090
 L4P  C15  C16   single  1.527  0.020  1.527
 L4P  C15  H152  single  0.970  0.020  1.090
 L4P  C15  H151  single  0.970  0.020  1.090
 L4P  C16  C17   single  1.525  0.020  1.525
 L4P  C16  H162  single  0.970  0.020  1.090
 L4P  C16  H161  single  0.970  0.020  1.090
 L4P  C17  C18   single  1.531  0.020  1.531
 L4P  C17  H172  single  0.970  0.020  1.090
 L4P  C17  H171  single  0.970  0.020  1.090
 L4P  C18  C19   single  1.525  0.020  1.525
 L4P  C18  C20   single  1.532  0.020  1.532
 L4P  C18  H18   single  0.970  0.020  1.090
 L4P  C19  H193  single  0.970  0.020  1.090
 L4P  C19  H192  single  0.970  0.020  1.090
 L4P  C19  H191  single  0.970  0.020  1.090
 L4P  C20  C21   single  1.527  0.020  1.527
 L4P  C20  H202  single  0.970  0.020  1.090
 L4P  C20  H201  single  0.970  0.020  1.090
 L4P  C21  C22   single  1.527  0.020  1.527
 L4P  C21  H212  single  0.970  0.020  1.090
 L4P  C21  H211  single  0.970  0.020  1.090
 L4P  C22  C23   single  1.533  0.020  1.533
 L4P  C22  H222  single  0.970  0.020  1.090
 L4P  C22  H221  single  0.970  0.020  1.090
 L4P  C23  C24   single  1.528  0.020  1.528
 L4P  C23  C25   single  1.540  0.020  1.540
 L4P  C23  H23   single  0.970  0.020  1.090
 L4P  C24  H243  single  0.970  0.020  1.090
 L4P  C24  H242  single  0.970  0.020  1.090
 L4P  C24  H241  single  0.970  0.020  1.090
 L4P  C25  C26   single  1.526  0.020  1.526
 L4P  C25  H252  single  0.970  0.020  1.090
 L4P  C25  H251  single  0.970  0.020  1.090
 L4P  C26  C27   single  1.525  0.020  1.525
 L4P  C26  H262  single  0.970  0.020  1.090
 L4P  C26  H261  single  0.970  0.020  1.090
 L4P  C27  C28   single  1.533  0.020  1.533
 L4P  C27  H272  single  0.970  0.020  1.090
 L4P  C27  H271  single  0.970  0.020  1.090
 L4P  C28  C29   single  1.526  0.020  1.526
 L4P  C28  C30   single  1.526  0.020  1.526
 L4P  C28  H28   single  0.970  0.020  1.090
 L4P  C29  H293  single  0.970  0.020  1.090
 L4P  C29  H292  single  0.970  0.020  1.090
 L4P  C29  H291  single  0.970  0.020  1.090
 L4P  C30  H303  single  0.970  0.020  1.090
 L4P  C30  H302  single  0.970  0.020  1.090
 L4P  C30  H301  single  0.970  0.020  1.090
 L4P  C41  C42   single  1.517  0.020  1.517
 L4P  C41  H412  single  0.970  0.020  1.090
 L4P  C41  H411  single  0.970  0.020  1.090
 L4P  C42  C43   single  1.531  0.020  1.531
 L4P  C42  H422  single  0.970  0.020  1.090
 L4P  C42  H421  single  0.970  0.020  1.090
 L4P  C43  C44   single  1.528  0.020  1.528
 L4P  C43  C45   single  1.532  0.020  1.532
 L4P  C43  H43   single  0.970  0.020  1.090
 L4P  C44  H443  single  0.970  0.020  1.090
 L4P  C44  H442  single  0.970  0.020  1.090
 L4P  C44  H441  single  0.970  0.020  1.090
 L4P  C45  C46   single  1.526  0.020  1.526
 L4P  C45  H452  single  0.970  0.020  1.090
 L4P  C45  H451  single  0.970  0.020  1.090
 L4P  C46  C47   single  1.525  0.020  1.525
 L4P  C46  H462  single  0.970  0.020  1.090
 L4P  C46  H461  single  0.970  0.020  1.090
 L4P  C47  C48   single  1.530  0.020  1.530
 L4P  C47  H472  single  0.970  0.020  1.090
 L4P  C47  H471  single  0.970  0.020  1.090
 L4P  C48  C49   single  1.526  0.020  1.526
 L4P  C48  C50   single  1.531  0.020  1.531
 L4P  C48  H48   single  0.970  0.020  1.090
 L4P  C49  H493  single  0.970  0.020  1.090
 L4P  C49  H492  single  0.970  0.020  1.090
 L4P  C49  H491  single  0.970  0.020  1.090
 L4P  C50  C51   single  1.528  0.020  1.528
 L4P  C50  H502  single  0.970  0.020  1.090
 L4P  C50  H501  single  0.970  0.020  1.090
 L4P  C51  C52   single  1.528  0.020  1.528
 L4P  C51  H512  single  0.970  0.020  1.090
 L4P  C51  H511  single  0.970  0.020  1.090
 L4P  C52  C53   single  1.532  0.020  1.532
 L4P  C52  H522  single  0.970  0.020  1.090
 L4P  C52  H521  single  0.970  0.020  1.090
 L4P  C53  C54   single  1.527  0.020  1.527
 L4P  C53  C55   single  1.530  0.020  1.530
 L4P  C53  H53   single  0.970  0.020  1.090
 L4P  C54  H543  single  0.970  0.020  1.090
 L4P  C54  H542  single  0.970  0.020  1.090
 L4P  C54  H541  single  0.970  0.020  1.090
 L4P  C55  C56   single  1.525  0.020  1.525
 L4P  C55  H552  single  0.970  0.020  1.090
 L4P  C55  H551  single  0.970  0.020  1.090
 L4P  C56  C57   single  1.525  0.020  1.525
 L4P  C56  H562  single  0.970  0.020  1.090
 L4P  C56  H561  single  0.970  0.020  1.090
 L4P  C57  C58   single  1.533  0.020  1.533
 L4P  C57  H572  single  0.970  0.020  1.090
 L4P  C57  H571  single  0.970  0.020  1.090
 L4P  C58  C59   single  1.527  0.020  1.527
 L4P  C58  C60   single  1.526  0.020  1.526
 L4P  C58  H58   single  0.970  0.020  1.090
 L4P  C59  H593  single  0.970  0.020  1.090
 L4P  C59  H592  single  0.970  0.020  1.090
 L4P  C59  H591  single  0.970  0.020  1.090
 L4P  C60  H603  single  0.970  0.020  1.090
 L4P  C60  H602  single  0.970  0.020  1.090
 L4P  C60  H601  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
 L4P  H11   C1   H12   106.80  3.000
 L4P  H11   C1   O1    111.02  3.000
 L4P  H12   C1   O1    111.16  3.000
 L4P  H11   C1   C2    109.55  3.000
 L4P  H12   C1   C2    109.29  3.000
 L4P  O1    C1   C2    108.97  3.000
 L4P  H2    C2   O2    110.23  3.000
 L4P  H2    C2   C3    108.42  3.000
 L4P  O2    C2   C3    110.23  3.000
 L4P  H2    C2   C1    108.70  3.000
 L4P  O2    C2   C1    107.63  3.000
 L4P  C3    C2   C1    111.63  3.000
 L4P  H31   C3   H32   107.13  3.000
 L4P  H31   C3   O3    111.06  3.000
 L4P  H32   C3   O3    111.17  3.000
 L4P  H31   C3   C2    109.73  3.000
 L4P  H32   C3   C2    108.92  3.000
 L4P  O3    C3   C2    108.80  3.000
 L4P  H41   C4   H42   107.69  3.000
 L4P  H41   C4   O4    110.89  3.000
 L4P  H42   C4   O4    110.77  3.000
 L4P  H41   C4   C5    109.64  3.000
 L4P  H42   C4   C5    109.73  3.000
 L4P  O4    C4   C5    108.11  3.000
 L4P  H5    C5   O5    110.70  3.000
 L4P  H5    C5   C6    108.32  3.000
 L4P  O5    C5   C6    108.52  3.000
 L4P  H5    C5   C4    108.03  3.000
 L4P  O5    C5   C4    111.40  3.000
 L4P  C6    C5   C4    109.82  3.000
 L4P  H61   C6   H62   106.97  3.000
 L4P  H61   C6   O6    111.68  3.000
 L4P  H62   C6   O6    106.72  3.000
 L4P  H61   C6   C5    108.34  3.000
 L4P  H62   C6   C5    109.31  3.000
 L4P  O6    C6   C5    113.59  3.000
 L4P  C11   O1   C1    113.15  3.000
 L4P  C41   O2   C2    115.54  3.000
 L4P  P1    O3   C3    119.29  3.000
 L4P  P1    O4   C4    120.02  3.000
 L4P  H5O   O5   C5    107.67  3.000
 L4P  H6O   O6   C6    108.24  3.000
 L4P  O2P   P1   O1P   122.82  3.000
 L4P  O2P   P1   O4    110.31  3.000
 L4P  O1P   P1   O4    104.92  3.000
 L4P  O2P   P1   O3    105.12  3.000
 L4P  O1P   P1   O3    110.33  3.000
 L4P  O4    P1   O3    101.36  3.000
 L4P  H111  C11  H112  106.57  3.000
 L4P  H111  C11  C12   110.11  3.000
 L4P  H112  C11  C12   110.75  3.000
 L4P  H111  C11  O1    110.48  3.000
 L4P  H112  C11  O1    110.14  3.000
 L4P  C12   C11  O1    108.79  3.000
 L4P  H121  C12  H122  106.81  3.000
 L4P  H121  C12  C13   110.02  3.000
 L4P  H122  C12  C13   108.80  3.000
 L4P  H121  C12  C11   109.07  3.000
 L4P  H122  C12  C11   108.50  3.000
 L4P  C13   C12  C11   113.42  3.000
 L4P  H13   C13  C15   106.37  3.000
 L4P  H13   C13  C14   107.58  3.000
 L4P  C15   C13  C14   111.61  3.000
 L4P  H13   C13  C12   107.22  3.000
 L4P  C15   C13  C12   111.38  3.000
 L4P  C14   C13  C12   112.31  3.000
 L4P  H141  C14  H142  107.37  3.000
 L4P  H141  C14  H143  107.19  3.000
 L4P  H142  C14  H143  107.77  3.000
 L4P  H141  C14  C13   111.93  3.000
 L4P  H142  C14  C13   111.50  3.000
 L4P  H143  C14  C13   110.85  3.000
 L4P  H151  C15  H152  106.02  3.000
 L4P  H151  C15  C16   108.83  3.000
 L4P  H152  C15  C16   108.70  3.000
 L4P  H151  C15  C13   108.63  3.000
 L4P  H152  C15  C13   108.47  3.000
 L4P  C16   C15  C13   115.76  3.000
 L4P  H161  C16  H162  106.28  3.000
 L4P  H161  C16  C17   109.76  3.000
 L4P  H162  C16  C17   109.26  3.000
 L4P  H161  C16  C15   109.72  3.000
 L4P  H162  C16  C15   109.98  3.000
 L4P  C17   C16  C15   111.70  3.000
 L4P  H171  C17  H172  105.92  3.000
 L4P  H171  C17  C18   108.17  3.000
 L4P  H172  C17  C18   108.90  3.000
 L4P  H171  C17  C16   108.59  3.000
 L4P  H172  C17  C16   109.27  3.000
 L4P  C18   C17  C16   115.55  3.000
 L4P  H18   C18  C20   108.47  3.000
 L4P  H18   C18  C19   107.85  3.000
 L4P  C20   C18  C19   111.79  3.000
 L4P  H18   C18  C17   107.49  3.000
 L4P  C20   C18  C17   109.05  3.000
 L4P  C19   C18  C17   112.02  3.000
 L4P  H191  C19  H192  106.89  3.000
 L4P  H191  C19  H193  107.68  3.000
 L4P  H192  C19  H193  107.49  3.000
 L4P  H191  C19  C18   111.80  3.000
 L4P  H192  C19  C18   111.87  3.000
 L4P  H193  C19  C18   110.88  3.000
 L4P  H201  C20  H202  105.60  3.000
 L4P  H201  C20  C21   109.23  3.000
 L4P  H202  C20  C21   108.84  3.000
 L4P  H201  C20  C18   108.06  3.000
 L4P  H202  C20  C18   108.56  3.000
 L4P  C21   C20  C18   116.04  3.000
 L4P  H211  C21  H212  104.95  3.000
 L4P  H211  C21  C22   108.46  3.000
 L4P  H212  C21  C22   109.78  3.000
 L4P  H211  C21  C20   109.81  3.000
 L4P  H212  C21  C20   108.82  3.000
 L4P  C22   C21  C20   114.59  3.000
 L4P  H221  C22  H222  105.47  3.000
 L4P  H221  C22  C23   108.40  3.000
 L4P  H222  C22  C23   108.13  3.000
 L4P  H221  C22  C21   108.82  3.000
 L4P  H222  C22  C21   108.76  3.000
 L4P  C23   C22  C21   116.68  3.000
 L4P  H23   C23  C25   108.12  3.000
 L4P  H23   C23  C24   107.73  3.000
 L4P  C25   C23  C24   110.11  3.000
 L4P  H23   C23  C22   108.41  3.000
 L4P  C25   C23  C22   113.34  3.000
 L4P  C24   C23  C22   108.96  3.000
 L4P  H241  C24  H242  107.62  3.000
 L4P  H241  C24  H243  107.76  3.000
 L4P  H242  C24  H243  107.55  3.000
 L4P  H241  C24  C23   111.64  3.000
 L4P  H242  C24  C23   110.68  3.000
 L4P  H243  C24  C23   111.42  3.000
 L4P  H251  C25  H252  105.36  3.000
 L4P  H251  C25  C26   109.51  3.000
 L4P  H252  C25  C26   107.39  3.000
 L4P  H251  C25  C23   109.46  3.000
 L4P  H252  C25  C23   108.81  3.000
 L4P  C26   C25  C23   115.79  3.000
 L4P  H261  C26  H262  105.82  3.000
 L4P  H261  C26  C27   109.48  3.000
 L4P  H262  C26  C27   110.12  3.000
 L4P  H261  C26  C25   110.21  3.000
 L4P  H262  C26  C25   108.81  3.000
 L4P  C27   C26  C25   112.20  3.000
 L4P  H271  C27  H272  105.86  3.000
 L4P  H271  C27  C28   108.68  3.000
 L4P  H272  C27  C28   108.57  3.000
 L4P  H271  C27  C26   109.01  3.000
 L4P  H272  C27  C26   108.69  3.000
 L4P  C28   C27  C26   115.60  3.000
 L4P  H28   C28  C30   107.36  3.000
 L4P  H28   C28  C29   107.31  3.000
 L4P  C30   C28  C29   110.76  3.000
 L4P  H28   C28  C27   106.39  3.000
 L4P  C30   C28  C27   112.34  3.000
 L4P  C29   C28  C27   112.33  3.000
 L4P  H291  C29  H292  107.63  3.000
 L4P  H291  C29  H293  107.22  3.000
 L4P  H292  C29  H293  107.63  3.000
 L4P  H291  C29  C28   111.66  3.000
 L4P  H292  C29  C28   111.46  3.000
 L4P  H293  C29  C28   111.03  3.000
 L4P  H301  C30  H302  107.61  3.000
 L4P  H301  C30  H303  107.63  3.000
 L4P  H302  C30  H303  107.17  3.000
 L4P  H301  C30  C28   111.58  3.000
 L4P  H302  C30  C28   111.71  3.000
 L4P  H303  C30  C28   110.92  3.000
 L4P  H411  C41  H412  106.76  3.000
 L4P  H411  C41  C42   109.34  3.000
 L4P  H412  C41  C42   110.68  3.000
 L4P  H411  C41  O2    111.36  3.000
 L4P  H412  C41  O2    110.02  3.000
 L4P  C42   C41  O2    108.69  3.000
 L4P  H421  C42  H422  106.82  3.000
 L4P  H421  C42  C43   110.23  3.000
 L4P  H422  C42  C43   109.03  3.000
 L4P  H421  C42  C41   108.97  3.000
 L4P  H422  C42  C41   108.59  3.000
 L4P  C43   C42  C41   113.01  3.000
 L4P  H43   C43  C45   106.26  3.000
 L4P  H43   C43  C44   107.65  3.000
 L4P  C45   C43  C44   111.68  3.000
 L4P  H43   C43  C42   107.27  3.000
 L4P  C45   C43  C42   111.54  3.000
 L4P  C44   C43  C42   112.09  3.000
 L4P  H441  C44  H442  107.35  3.000
 L4P  H441  C44  H443  107.21  3.000
 L4P  H442  C44  H443  107.66  3.000
 L4P  H441  C44  C43   112.01  3.000
 L4P  H442  C44  C43   111.38  3.000
 L4P  H443  C44  C43   111.02  3.000
 L4P  H451  C45  H452  105.88  3.000
 L4P  H451  C45  C46   108.96  3.000
 L4P  H452  C45  C46   108.63  3.000
 L4P  H451  C45  C43   108.66  3.000
 L4P  H452  C45  C43   108.53  3.000
 L4P  C46   C45  C43   115.74  3.000
 L4P  H461  C46  H462  106.18  3.000
 L4P  H461  C46  C47   109.98  3.000
 L4P  H462  C46  C47   108.98  3.000
 L4P  H461  C46  C45   109.81  3.000
 L4P  H462  C46  C45   109.87  3.000
 L4P  C47   C46  C45   111.85  3.000
 L4P  H471  C47  H472  105.83  3.000
 L4P  H471  C47  C48   108.41  3.000
 L4P  H472  C47  C48   109.14  3.000
 L4P  H471  C47  C46   108.54  3.000
 L4P  H472  C47  C46   109.40  3.000
 L4P  C48   C47  C46   115.10  3.000
 L4P  H48   C48  C50   108.31  3.000
 L4P  H48   C48  C49   107.96  3.000
 L4P  C50   C48  C49   111.75  3.000
 L4P  H48   C48  C47   107.26  3.000
 L4P  C50   C48  C47   109.53  3.000
 L4P  C49   C48  C47   111.85  3.000
 L4P  H491  C49  H492  106.85  3.000
 L4P  H491  C49  H493  107.54  3.000
 L4P  H492  C49  H493  107.63  3.000
 L4P  H491  C49  C48   111.93  3.000
 L4P  H492  C49  C48   111.83  3.000
 L4P  H493  C49  C48   110.83  3.000
 L4P  H501  C50  H502  105.46  3.000
 L4P  H501  C50  C51   109.22  3.000
 L4P  H502  C50  C51   108.71  3.000
 L4P  H501  C50  C48   108.39  3.000
 L4P  H502  C50  C48   108.68  3.000
 L4P  C51   C50  C48   115.89  3.000
 L4P  H511  C51  H512  105.10  3.000
 L4P  H511  C51  C52   108.24  3.000
 L4P  H512  C51  C52   109.87  3.000
 L4P  H511  C51  C50   109.79  3.000
 L4P  H512  C51  C50   108.40  3.000
 L4P  C52   C51  C50   114.99  3.000
 L4P  H521  C52  H522  105.56  3.000
 L4P  H521  C52  C53   108.21  3.000
 L4P  H522  C52  C53   108.59  3.000
 L4P  H521  C52  C51   109.09  3.000
 L4P  H522  C52  C51   108.57  3.000
 L4P  C53   C52  C51   116.29  3.000
 L4P  H53   C53  C55   107.36  3.000
 L4P  H53   C53  C54   107.33  3.000
 L4P  C55   C53  C54   112.05  3.000
 L4P  H53   C53  C52   108.40  3.000
 L4P  C55   C53  C52   112.12  3.000
 L4P  C54   C53  C52   109.37  3.000
 L4P  H541  C54  H542  107.55  3.000
 L4P  H541  C54  H543  107.29  3.000
 L4P  H542  C54  H543  107.67  3.000
 L4P  H541  C54  C53   110.78  3.000
 L4P  H542  C54  C53   111.05  3.000
 L4P  H543  C54  C53   112.28  3.000
 L4P  H551  C55  H552  105.87  3.000
 L4P  H551  C55  C56   108.28  3.000
 L4P  H552  C55  C56   109.53  3.000
 L4P  H551  C55  C53   109.27  3.000
 L4P  H552  C55  C53   109.35  3.000
 L4P  C56   C55  C53   114.21  3.000
 L4P  H561  C56  H562  106.03  3.000
 L4P  H561  C56  C57   109.90  3.000
 L4P  H562  C56  C57   109.60  3.000
 L4P  H561  C56  C55   108.75  3.000
 L4P  H562  C56  C55   109.77  3.000
 L4P  C57   C56  C55   112.58  3.000
 L4P  H571  C57  H572  105.80  3.000
 L4P  H571  C57  C58   108.60  3.000
 L4P  H572  C57  C58   108.66  3.000
 L4P  H571  C57  C56   108.95  3.000
 L4P  H572  C57  C56   108.85  3.000
 L4P  C58   C57  C56   115.54  3.000
 L4P  H58   C58  C60   107.51  3.000
 L4P  H58   C58  C59   107.32  3.000
 L4P  C60   C58  C59   110.67  3.000
 L4P  H58   C58  C57   106.41  3.000
 L4P  C60   C58  C57   112.27  3.000
 L4P  C59   C58  C57   112.32  3.000
 L4P  H591  C59  H592  107.60  3.000
 L4P  H591  C59  H593  107.16  3.000
 L4P  H592  C59  H593  107.64  3.000
 L4P  H591  C59  C58   111.74  3.000
 L4P  H592  C59  C58   111.49  3.000
 L4P  H593  C59  C58   110.99  3.000
 L4P  H601  C60  H602  107.63  3.000
 L4P  H601  C60  H603  107.66  3.000
 L4P  H602  C60  H603  107.30  3.000
 L4P  H601  C60  C58   111.65  3.000
 L4P  H602  C60  C58   111.43  3.000
 L4P  H603  C60  C58   110.96  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
 L4P  Var_01  C12   C11  O1   C1   -177.20  30.0  3
 L4P  Var_02  C42   C41  O2   C2   -163.42  30.0  3
 L4P  Var_03  O4    P1   O3   C3     69.91  30.0  3
 L4P  Var_04  O3    P1   O4   C4     66.25  30.0  3
 L4P  Var_05  C13   C12  C11  O1   -174.55  30.0  3
 L4P  Var_06  C43   C42  C41  O2   -175.82  30.0  3
 L4P  Var_07  C17   C16  C15  C13  -176.12  30.0  3
 L4P  Var_08  C18   C17  C16  C15  -173.38  30.0  3
 L4P  Var_09  C22   C21  C20  C18    58.56  30.0  3
 L4P  Var_10  C23   C22  C21  C20    59.79  30.0  3
 L4P  Var_11  C27   C26  C25  C23  -177.89  30.0  3
 L4P  Var_12  C28   C27  C26  C25  -179.21  30.0  3
 L4P  Var_13  C29   C28  C27  C26   -64.38  30.0  3
 L4P  Var_14  C47   C46  C45  C43  -178.47  30.0  3
 L4P  Var_15  C48   C47  C46  C45  -172.05  30.0  3
 L4P  Var_16  C52   C51  C50  C48    56.79  30.0  3
 L4P  Var_17  C53   C52  C51  C50    56.08  30.0  3
 L4P  Var_18  C57   C56  C55  C53   173.20  30.0  3
 L4P  Var_19  C58   C57  C56  C55   178.43  30.0  3
 L4P  Var_20  C59   C58  C57  C56   -64.78  30.0  3
 L4P  Var_21  H32   C3   O3   P1    -44.76  30.0  1
 L4P  Var_22  H42   C4   O4   P1    -74.90  30.0  1
 L4P  Var_23  H293  C29  C28  C27  -173.21  30.0  3
 L4P  Var_24  H303  C30  C28  C27   171.31  30.0  3
 L4P  Var_25  H593  C59  C58  C57  -173.05  30.0  3
 L4P  Var_26  H603  C60  C58  C57   173.24  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
 L4P  chir_01  C2   C1   C3   O2   negativ
 L4P  chir_02  C5   O5   C4   C6   negativ
 L4P  chir_04  C13  C12  C14  C15  positiv
 L4P  chir_05  C18  C17  C19  C20  positiv
 L4P  chir_06  C23  C22  C24  C25  positiv
 L4P  chir_07  C43  C42  C44  C45  positiv
 L4P  chir_08  C48  C47  C49  C50  positiv
 L4P  chir_09  C53  C52  C54  C55  positiv

