# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 09:05:49 2020
#   Inital geometry file: a 288 line input string
#   Ligand name: (2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 LBN  LBN  '(2R)-3-(hexadecanoyloxy)-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate'  ligand  134  52  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LBN
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
 LBN  C1   C  CH2    0  -0.178    0.2765  -6.0548  -1.5239
 LBN  N1   N  NT     1  -0.378   -3.9091  -3.5991   2.7503
 LBN  P1   P  P      0   1.355   -1.4010  -6.0156   0.4783
 LBN  C2   C  CH1    0  -0.046    0.7434  -5.1229  -2.6333
 LBN  C3   C  CH2    0  -0.202   -0.3676  -4.5483  -3.4814
 LBN  C4   C  CH2    0  -0.412  -10.3920   4.1420   0.1059
 LBN  C5   C  C1     0  -0.214   11.9069   1.0061   1.8239
 LBN  C6   C  CH2    0  -0.341   -2.6359  -3.9926   3.4566
 LBN  O1   O  O2     0  -0.598   -0.2675  -5.3085  -0.4587
 LBN  C7   C  CH2    0  -0.412  -11.4031   5.1539  -0.4192
 LBN  C8   C  CH2    0  -0.489   11.9552   2.0513   0.7533
 LBN  C9   C  CH2    0  -0.187   -1.8705  -5.1795   2.9156
 LBN  O2   O  O2     0  -0.610   -1.2380  -4.9044   1.6872
 LBN  C10  C  CH2    0  -0.412  -12.1445   5.8957   0.6850
 LBN  C11  C  CH2    0  -0.412   12.4341   3.4036   1.2839
 LBN  C12  C  CH3    0  -0.569   -3.6369  -2.9883   1.4176
 LBN  O3   O  OP    -1  -0.764   -2.7663  -5.8787  -0.1316
 LBN  C13  C  CH2    0  -0.412  -13.1538   6.9077   0.1565
 LBN  C14  C  CH2    0  -0.412   12.4685   4.4821   0.2086
 LBN  C15  C  CH3    0  -0.564   -4.8120  -4.7707   2.5748
 LBN  O4   O  O      0  -0.789   -0.9354  -7.3612   0.9417
 LBN  C16  C  CH2    0  -0.406  -13.8959   7.6532   1.2575
 LBN  C17  C  CH2    0  -0.411   12.9736   5.8254   0.7193
 LBN  C18  C  CH3    0  -0.547   -4.5913  -2.5841   3.6028
 LBN  C19  C  CH2    0  -0.420  -14.9039   8.6650   0.7256
 LBN  C20  C  CH2    0  -0.411   12.9658   6.9152  -0.3456
 LBN  C21  C  CH3    0  -0.662  -15.6414   9.4069   1.8314
 LBN  C22  C  CH2    0  -0.406   13.4821   8.2564   0.1597
 LBN  C23  C  CH2    0  -0.418   13.4620   9.3504  -0.9011
 LBN  C24  C  CH3    0  -0.662   13.9831  10.6852  -0.3869
 LBN  C25  C  C      0   0.617   -2.3922  -3.3776  -3.1695
 LBN  O5   O  O2     0  -0.441   -1.2325  -3.7720  -2.6616
 LBN  C26  C  CH2    0  -0.591   -3.2362  -2.6849  -2.1377
 LBN  O6   O  O      0  -0.459   -2.7204  -3.5817  -4.3127
 LBN  C27  C  CH2    0  -0.412   -4.2861  -1.7505  -2.7190
 LBN  C28  C  CH2    0  -0.425   -5.0827  -1.0537  -1.6240
 LBN  C29  C  CH2    0  -0.410   -6.1032  -0.0588  -2.1606
 LBN  C30  C  CH2    0  -0.412   -6.8693   0.6582  -1.0572
 LBN  C31  C  CH2    0  -0.413   -7.8857   1.6643  -1.5826
 LBN  C32  C  CH2    0  -0.412   -8.6354   2.3945  -0.4764
 LBN  C33  C  CH2    0  -0.412   -9.6488   3.4049  -1.0001
 LBN  O7   O  O2     0  -0.466    1.4885  -4.0212  -2.1074
 LBN  C35  C  CH2    0  -0.585    3.3576  -2.9449  -1.1956
 LBN  O8   O  O      0  -0.450    3.3276  -5.2647  -1.8488
 LBN  C36  C  CH2    0  -0.418    4.7962  -3.1038  -0.7325
 LBN  C37  C  CH2    0  -0.415    5.3678  -1.7987  -0.1920
 LBN  C38  C  CH2    0  -0.413    6.8107  -1.9364   0.2759
 LBN  C39  C  CH2    0  -0.413    7.3907  -0.6377   0.8225
 LBN  C40  C  CH2    0  -0.413    8.8424  -0.7702   1.2639
 LBN  C41  C  CH2    0  -0.489    9.4120   0.5310   1.8317
 LBN  C42  C  C1     0  -0.212   10.8287   0.3766   2.2906
 LBN  H1   H  HCH2   0   0.229   -0.4425  -6.7529  -1.9690
 LBN  H2   H  HCH2   0   0.239    1.1201  -6.6533  -1.1708
 LBN  H3   H  HCH1   0   0.272    1.3661  -5.7134  -3.3133
 LBN  H4   H  HCH2   0   0.257    0.0507  -3.9326  -4.2822
 LBN  H5   H  HCH2   0   0.248   -0.9077  -5.3771  -3.9447
 LBN  H6   H  HCH2   0   0.206   -9.6684   4.6536   0.7502
 LBN  H7   H  HCH2   0   0.206  -10.9051   3.4153   0.7456
 LBN  H8   H  H      0   0.226   12.8663   0.7617   2.2733
 LBN  H9   H  HCH2   0   0.304   -2.0073  -3.1026   3.4812
 LBN  H10  H  HCH2   0   0.302   -2.9218  -4.2288   4.4818
 LBN  H11  H  HCH2   0   0.206  -10.8897   5.8786  -1.0610
 LBN  H12  H  HCH2   0   0.206  -12.1278   4.6419  -1.0619
 LBN  H13  H  HCH2   0   0.227   12.6391   1.7241  -0.0379
 LBN  H14  H  HCH2   0   0.228   10.9779   2.1714   0.2805
 LBN  H15  H  HCH2   0   0.263   -1.1135  -5.3928   3.6764
 LBN  H16  H  HCH2   0   0.236   -2.5113  -6.0652   2.8789
 LBN  H17  H  HCH2   0   0.206  -12.6589   5.1718   1.3268
 LBN  H18  H  HCH2   0   0.206  -11.4199   6.4080   1.3277
 LBN  H19  H  HCH2   0   0.215   11.7777   3.7235   2.0997
 LBN  H20  H  HCH3   0   0.277   -4.5742  -2.6033   1.0239
 LBN  H21  H  HCH3   0   0.287   -2.9300  -2.1713   1.5357
 LBN  H22  H  HCH3   0   0.314   -3.2421  -3.7418   0.7461
 LBN  H23  H  HCH2   0   0.206  -12.6388   7.6302  -0.4865
 LBN  H24  H  HCH2   0   0.206  -13.8783   6.3948  -0.4859
 LBN  H25  H  HCH2   0   0.208   13.0998   4.1487  -0.6228
 LBN  H26  H  HCH3   0   0.296   -5.7700  -4.4187   2.2014
 LBN  H27  H  HCH3   0   0.293   -4.3790  -5.4577   1.8538
 LBN  H28  H  HCH3   0   0.293   -4.9546  -5.2611   3.5346
 LBN  H30  H  HCH2   0   0.206  -14.4123   6.9319   1.9009
 LBN  H31  H  HCH2   0   0.205  -13.1723   8.1670   1.9002
 LBN  H32  H  HCH2   0   0.207   12.3602   6.1458   1.5690
 LBN  H33  H  HCH2   0   0.207   13.9905   5.7061   1.1092
 LBN  H34  H  HCH3   0   0.295   -4.8264  -3.0240   4.5682
 LBN  H35  H  HCH3   0   0.295   -3.9328  -1.7297   3.7349
 LBN  H36  H  HCH3   0   0.294   -5.5060  -2.2684   3.1092
 LBN  H37  H  HCH2   0   0.210  -14.3872   9.3846   0.0827
 LBN  H38  H  HCH2   0   0.210  -15.6264   8.1509   0.0839
 LBN  H39  H  HCH2   0   0.206   13.5704   6.5923  -1.2007
 LBN  H40  H  HCH2   0   0.206   11.9462   7.0393  -0.7269
 LBN  H41  H  HCH3   0   0.216  -16.1936   8.7148   2.4696
 LBN  H42  H  HCH3   0   0.216  -14.9460   9.9560   2.4688
 LBN  H43  H  HCH3   0   0.225  -16.3557  10.1245   1.4258
 LBN  H44  H  HCH2   0   0.205   12.8834   8.5759   1.0203
 LBN  H45  H  HCH2   0   0.205   14.5050   8.1347   0.5331
 LBN  H46  H  HCH2   0   0.210   14.0575   9.0299  -1.7618
 LBN  H47  H  HCH2   0   0.209   12.4399   9.4758  -1.2716
 LBN  H48  H  HCH3   0   0.226   13.9488  11.4545  -1.1590
 LBN  H49  H  HCH3   0   0.215   13.3900  11.0395   0.4584
 LBN  H50  H  HCH3   0   0.215   15.0179  10.6028  -0.0489
 LBN  H51  H  HCH2   0   0.277   -3.7114  -3.4753  -1.5461
 LBN  H52  H  HCH2   0   0.259   -2.5838  -2.1490  -1.4440
 LBN  H53  H  HCH2   0   0.225   -3.7988  -0.9978  -3.3455
 LBN  H54  H  HCH2   0   0.226   -4.9654  -2.3049  -3.3705
 LBN  H55  H  HCH2   0   0.213   -5.5977  -1.8034  -1.0131
 LBN  H56  H  HCH2   0   0.212   -4.3926  -0.5346  -0.9493
 LBN  H57  H  HCH2   0   0.210   -5.5920   0.6804  -2.7870
 LBN  H58  H  HCH2   0   0.210   -6.8089  -0.5781  -2.8181
 LBN  H59  H  HCH2   0   0.207   -7.3806  -0.0806  -0.4300
 LBN  H60  H  HCH2   0   0.207   -6.1581   1.1715  -0.4003
 LBN  H61  H  HCH2   0   0.207   -7.3748   2.3962  -2.2181
 LBN  H62  H  HCH2   0   0.207   -8.6041   1.1504  -2.2309
 LBN  H63  H  HCH2   0   0.206   -9.1474   1.6637   0.1595
 LBN  H64  H  HCH2   0   0.206   -7.9153   2.9065   0.1715
 LBN  H65  H  HCH2   0   0.206  -10.3719   2.8926  -1.6444
 LBN  H66  H  HCH2   0   0.206   -9.1368   4.1324  -1.6397
 LBN  H67  H  HCH2   0   0.275    3.2846  -2.1749  -1.9707
 LBN  H68  H  HCH2   0   0.273    2.7261  -2.5923  -0.3737
 LBN  H69  H  HCH2   0   0.225    4.8527  -3.8717   0.0434
 LBN  H70  H  HCH2   0   0.224    5.4164  -3.4548  -1.5616
 LBN  H71  H  HCH2   0   0.212    5.3089  -1.0269  -0.9672
 LBN  H72  H  HCH2   0   0.212    4.7479  -1.4435   0.6386
 LBN  H73  H  HCH2   0   0.210    6.8706  -2.7116   1.0475
 LBN  H74  H  HCH2   0   0.209    7.4292  -2.2886  -0.5572
 LBN  H75  H  HCH2   0   0.209    7.3146   0.1429   0.0576
 LBN  H76  H  HCH2   0   0.213    8.9259  -1.5604   2.0178
 LBN  H77  H  HCH2   0   0.229    9.3224   1.3233   1.0850
 LBN  H78  H  HCH2   0   0.227    8.7932   0.8402   2.6819
 LBN  H79  H  H      0   0.226   10.9747  -0.3506   3.0858
 LBN  H80  H  HCH2   0   0.212   13.4315   3.2902   1.7223
 LBN  H81  H  HCH2   0   0.208   11.4624   4.6059  -0.2072
 LBN  H82  H  HCH2   0   0.209    6.7831  -0.2951   1.6676
 LBN  H83  H  HCH2   0   0.215    9.4542  -1.0921   0.4148
 LBN  C34  C  C      0   0.613    2.7545  -4.2100  -1.7416

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
 LBN  C12  N1   single  1.491  0.020  1.491
 LBN  O3   P1   deloc   1.502  0.020  1.502
 LBN  O2   C9   single  1.409  0.020  1.409
 LBN  O2   P1   single  1.650  0.020  1.650
 LBN  C9   C6   single  1.512  0.020  1.512
 LBN  O4   P1   deloc   1.497  0.020  1.497
 LBN  P1   O1   single  1.632  0.020  1.632
 LBN  C6   N1   single  1.508  0.020  1.508
 LBN  N1   C15  single  1.490  0.020  1.490
 LBN  N1   C18  single  1.491  0.020  1.491
 LBN  O1   C1   single  1.410  0.020  1.410
 LBN  C2   C1   single  1.522  0.020  1.522
 LBN  C2   C3   single  1.511  0.020  1.511
 LBN  C2   O7   single  1.430  0.020  1.430
 LBN  C3   O5   single  1.422  0.020  1.422
 LBN  O6   C25  double  1.207  0.020  1.207
 LBN  O5   C25  single  1.326  0.020  1.326
 LBN  O7   C34  single  1.331  0.020  1.331
 LBN  C25  C26  single  1.502  0.020  1.502
 LBN  C34  C35  single  1.504  0.020  1.504
 LBN  C34  O8   double  1.205  0.020  1.205
 LBN  C26  C27  single  1.521  0.020  1.521
 LBN  C35  C36  single  1.520  0.020  1.520
 LBN  C27  C28  single  1.523  0.020  1.523
 LBN  C36  C37  single  1.524  0.020  1.524
 LBN  C28  C29  single  1.523  0.020  1.523
 LBN  C37  C38  single  1.523  0.020  1.523
 LBN  C29  C30  single  1.523  0.020  1.523
 LBN  C39  C38  single  1.524  0.020  1.524
 LBN  C39  C40  single  1.523  0.020  1.523
 LBN  C41  C40  single  1.530  0.020  1.530
 LBN  C41  C42  single  1.497  0.020  1.497
 LBN  C30  C31  single  1.524  0.020  1.524
 LBN  C42  C5   double  1.333  0.020  1.333
 LBN  C31  C32  single  1.523  0.020  1.523
 LBN  C5   C8   single  1.497  0.020  1.497
 LBN  C8   C11  single  1.530  0.020  1.530
 LBN  C32  C33  single  1.524  0.020  1.524
 LBN  C11  C14  single  1.523  0.020  1.523
 LBN  C33  C4   single  1.523  0.020  1.523
 LBN  C14  C17  single  1.523  0.020  1.523
 LBN  C4   C7   single  1.524  0.020  1.524
 LBN  C17  C20  single  1.524  0.020  1.524
 LBN  C7   C10  single  1.523  0.020  1.523
 LBN  C20  C22  single  1.523  0.020  1.523
 LBN  C10  C13  single  1.524  0.020  1.524
 LBN  C22  C23  single  1.524  0.020  1.524
 LBN  C13  C16  single  1.523  0.020  1.523
 LBN  C23  C24  single  1.522  0.020  1.522
 LBN  C16  C19  single  1.524  0.020  1.524
 LBN  C19  C21  single  1.522  0.020  1.522
 LBN  C1   H1   single  0.970  0.020  1.090
 LBN  C1   H2   single  0.970  0.020  1.090
 LBN  C2   H3   single  0.970  0.020  1.090
 LBN  C3   H4   single  0.970  0.020  1.090
 LBN  C3   H5   single  0.970  0.020  1.090
 LBN  C4   H6   single  0.970  0.020  1.090
 LBN  C4   H7   single  0.970  0.020  1.090
 LBN  C5   H8   single  0.930  0.020  1.080
 LBN  C6   H9   single  0.970  0.020  1.090
 LBN  C6   H10  single  0.970  0.020  1.090
 LBN  C7   H11  single  0.970  0.020  1.090
 LBN  C7   H12  single  0.970  0.020  1.090
 LBN  C8   H13  single  0.970  0.020  1.090
 LBN  C8   H14  single  0.970  0.020  1.090
 LBN  C9   H15  single  0.970  0.020  1.090
 LBN  C9   H16  single  0.970  0.020  1.090
 LBN  C10  H17  single  0.970  0.020  1.090
 LBN  C10  H18  single  0.970  0.020  1.090
 LBN  C11  H19  single  0.970  0.020  1.090
 LBN  C12  H20  single  0.970  0.020  1.090
 LBN  C12  H21  single  0.970  0.020  1.090
 LBN  C12  H22  single  0.970  0.020  1.090
 LBN  C13  H23  single  0.970  0.020  1.090
 LBN  C13  H24  single  0.970  0.020  1.090
 LBN  C14  H25  single  0.970  0.020  1.090
 LBN  C15  H26  single  0.970  0.020  1.090
 LBN  C15  H27  single  0.970  0.020  1.090
 LBN  C15  H28  single  0.970  0.020  1.090
 LBN  C16  H30  single  0.970  0.020  1.090
 LBN  C16  H31  single  0.970  0.020  1.090
 LBN  C17  H32  single  0.970  0.020  1.090
 LBN  C17  H33  single  0.970  0.020  1.090
 LBN  C18  H34  single  0.970  0.020  1.090
 LBN  C18  H35  single  0.970  0.020  1.090
 LBN  C18  H36  single  0.970  0.020  1.090
 LBN  C19  H37  single  0.970  0.020  1.090
 LBN  C19  H38  single  0.970  0.020  1.090
 LBN  C20  H39  single  0.970  0.020  1.090
 LBN  C20  H40  single  0.970  0.020  1.090
 LBN  C21  H41  single  0.970  0.020  1.090
 LBN  C21  H42  single  0.970  0.020  1.090
 LBN  C21  H43  single  0.970  0.020  1.090
 LBN  C22  H44  single  0.970  0.020  1.090
 LBN  C22  H45  single  0.970  0.020  1.090
 LBN  C23  H46  single  0.970  0.020  1.090
 LBN  C23  H47  single  0.970  0.020  1.090
 LBN  C24  H48  single  0.970  0.020  1.090
 LBN  C24  H49  single  0.970  0.020  1.090
 LBN  C24  H50  single  0.970  0.020  1.090
 LBN  C26  H51  single  0.970  0.020  1.090
 LBN  C26  H52  single  0.970  0.020  1.090
 LBN  C27  H53  single  0.970  0.020  1.090
 LBN  C27  H54  single  0.970  0.020  1.090
 LBN  C28  H55  single  0.970  0.020  1.090
 LBN  C28  H56  single  0.970  0.020  1.090
 LBN  C29  H57  single  0.970  0.020  1.090
 LBN  C29  H58  single  0.970  0.020  1.090
 LBN  C30  H59  single  0.970  0.020  1.090
 LBN  C30  H60  single  0.970  0.020  1.090
 LBN  C31  H61  single  0.970  0.020  1.090
 LBN  C31  H62  single  0.970  0.020  1.090
 LBN  C32  H63  single  0.970  0.020  1.090
 LBN  C32  H64  single  0.970  0.020  1.090
 LBN  C33  H65  single  0.970  0.020  1.090
 LBN  C33  H66  single  0.970  0.020  1.090
 LBN  C35  H67  single  0.970  0.020  1.090
 LBN  C35  H68  single  0.970  0.020  1.090
 LBN  C36  H69  single  0.970  0.020  1.090
 LBN  C36  H70  single  0.970  0.020  1.090
 LBN  C37  H71  single  0.970  0.020  1.090
 LBN  C37  H72  single  0.970  0.020  1.090
 LBN  C38  H73  single  0.970  0.020  1.090
 LBN  C38  H74  single  0.970  0.020  1.090
 LBN  C39  H75  single  0.970  0.020  1.090
 LBN  C40  H76  single  0.970  0.020  1.090
 LBN  C41  H77  single  0.970  0.020  1.090
 LBN  C41  H78  single  0.970  0.020  1.090
 LBN  C42  H79  single  0.930  0.020  1.080
 LBN  C11  H80  single  0.970  0.020  1.090
 LBN  C14  H81  single  0.970  0.020  1.090
 LBN  C39  H82  single  0.970  0.020  1.090
 LBN  C40  H83  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LBN  H2   C1   H1   106.78  3.000
 LBN  H2   C1   O1   110.10  3.000
 LBN  H1   C1   O1   113.00  3.000
 LBN  H2   C1   C2   109.51  3.000
 LBN  H1   C1   C2   107.16  3.000
 LBN  O1   C1   C2   110.17  3.000
 LBN  C18  N1   C15  109.00  3.000
 LBN  C18  N1   C12  108.41  3.000
 LBN  C15  N1   C12  109.12  3.000
 LBN  C18  N1   C6   107.23  3.000
 LBN  C15  N1   C6   111.20  3.000
 LBN  C12  N1   C6   111.80  3.000
 LBN  O4   P1   O3   119.36  3.000
 LBN  O4   P1   O2   110.35  3.000
 LBN  O3   P1   O2   109.03  3.000
 LBN  O4   P1   O1   110.55  3.000
 LBN  O2   P1   O1    93.45  3.000
 LBN  O3   P1   O1   111.03  3.000
 LBN  H3   C2   O7   110.34  3.000
 LBN  H3   C2   C3   105.94  3.000
 LBN  O7   C2   C3   107.25  3.000
 LBN  H3   C2   C1   107.27  3.000
 LBN  O7   C2   C1   111.31  3.000
 LBN  C3   C2   C1   114.60  3.000
 LBN  H5   C3   H4   107.80  3.000
 LBN  H5   C3   O5   110.97  3.000
 LBN  H4   C3   O5   110.33  3.000
 LBN  H5   C3   C2   108.24  3.000
 LBN  H4   C3   C2   110.11  3.000
 LBN  O5   C3   C2   109.34  3.000
 LBN  H7   C4   H6   106.00  3.000
 LBN  H7   C4   C33  109.36  3.000
 LBN  H6   C4   C33  109.32  3.000
 LBN  H7   C4   C7   109.32  3.000
 LBN  H6   C4   C7   109.31  3.000
 LBN  C33  C4   C7   113.27  3.000
 LBN  H8   C5   C42  117.58  3.000
 LBN  H8   C5   C8   115.09  3.000
 LBN  C42  C5   C8   127.32  3.000
 LBN  H10  C6   H9   107.88  3.000
 LBN  H10  C6   C9   107.40  3.000
 LBN  H9   C6   C9   110.92  3.000
 LBN  H10  C6   N1   105.99  3.000
 LBN  H9   C6   N1   106.52  3.000
 LBN  C9   C6   N1   117.68  3.000
 LBN  P1   O1   C1   118.19  3.000
 LBN  H12  C7   H11  105.99  3.000
 LBN  H12  C7   C10  109.33  3.000
 LBN  H11  C7   C10  109.31  3.000
 LBN  H12  C7   C4   109.31  3.000
 LBN  H11  C7   C4   109.28  3.000
 LBN  C10  C7   C4   113.37  3.000
 LBN  H14  C8   H13  106.18  3.000
 LBN  H14  C8   C11  109.45  3.000
 LBN  H13  C8   C11  108.61  3.000
 LBN  H14  C8   C5   110.94  3.000
 LBN  H13  C8   C5   109.15  3.000
 LBN  C11  C8   C5   112.30  3.000
 LBN  H16  C9   H15  105.70  3.000
 LBN  H16  C9   O2   113.07  3.000
 LBN  H15  C9   O2   109.50  3.000
 LBN  H16  C9   C6   110.55  3.000
 LBN  H15  C9   C6   104.74  3.000
 LBN  O2   C9   C6   112.70  3.000
 LBN  C9   O2   P1   117.58  3.000
 LBN  H18  C10  H17  106.00  3.000
 LBN  H18  C10  C13  109.32  3.000
 LBN  H17  C10  C13  109.33  3.000
 LBN  H18  C10  C7   109.34  3.000
 LBN  H17  C10  C7   109.36  3.000
 LBN  C13  C10  C7   113.24  3.000
 LBN  H80  C11  H19  106.14  3.000
 LBN  H80  C11  C14  109.58  3.000
 LBN  H19  C11  C14  109.43  3.000
 LBN  H80  C11  C8   109.41  3.000
 LBN  H19  C11  C8   109.21  3.000
 LBN  C14  C11  C8   112.84  3.000
 LBN  H22  C12  H21  110.67  3.000
 LBN  H22  C12  H20  109.62  3.000
 LBN  H21  C12  H20  109.51  3.000
 LBN  H22  C12  N1   109.61  3.000
 LBN  H21  C12  N1   109.24  3.000
 LBN  H20  C12  N1   108.14  3.000
 LBN  H24  C13  H23  105.98  3.000
 LBN  H24  C13  C16  109.32  3.000
 LBN  H23  C13  C16  109.31  3.000
 LBN  H24  C13  C10  109.29  3.000
 LBN  H23  C13  C10  109.28  3.000
 LBN  C16  C13  C10  113.40  3.000
 LBN  H81  C14  H25  105.99  3.000
 LBN  H81  C14  C17  109.39  3.000
 LBN  H25  C14  C17  109.37  3.000
 LBN  H81  C14  C11  109.10  3.000
 LBN  H25  C14  C11  109.46  3.000
 LBN  C17  C14  C11  113.27  3.000
 LBN  H28  C15  H27  110.68  3.000
 LBN  H28  C15  H26  109.49  3.000
 LBN  H27  C15  H26  109.16  3.000
 LBN  H28  C15  N1   109.28  3.000
 LBN  H27  C15  N1   109.52  3.000
 LBN  H26  C15  N1   108.67  3.000
 LBN  H31  C16  H30  105.99  3.000
 LBN  H31  C16  C19  109.28  3.000
 LBN  H30  C16  C19  109.28  3.000
 LBN  H31  C16  C13  109.38  3.000
 LBN  H30  C16  C13  109.39  3.000
 LBN  C19  C16  C13  113.27  3.000
 LBN  H33  C17  H32  105.99  3.000
 LBN  H33  C17  C20  109.35  3.000
 LBN  H32  C17  C20  109.27  3.000
 LBN  H33  C17  C14  109.33  3.000
 LBN  H32  C17  C14  109.40  3.000
 LBN  C20  C17  C14  113.25  3.000
 LBN  H36  C18  H35  109.69  3.000
 LBN  H36  C18  H34  109.82  3.000
 LBN  H35  C18  H34  109.96  3.000
 LBN  H36  C18  N1   108.87  3.000
 LBN  H35  C18  N1   109.12  3.000
 LBN  H34  C18  N1   109.35  3.000
 LBN  H38  C19  H37  106.02  3.000
 LBN  H38  C19  C21  109.57  3.000
 LBN  H37  C19  C21  109.57  3.000
 LBN  H38  C19  C16  109.23  3.000
 LBN  H37  C19  C16  109.22  3.000
 LBN  C21  C19  C16  112.98  3.000
 LBN  H40  C20  H39  105.98  3.000
 LBN  H40  C20  C22  109.34  3.000
 LBN  H39  C20  C22  109.35  3.000
 LBN  H40  C20  C17  109.20  3.000
 LBN  H39  C20  C17  109.37  3.000
 LBN  C22  C20  C17  113.34  3.000
 LBN  H43  C21  H42  107.66  3.000
 LBN  H43  C21  H41  107.65  3.000
 LBN  H42  C21  H41  107.45  3.000
 LBN  H43  C21  C19  111.58  3.000
 LBN  H42  C21  C19  111.15  3.000
 LBN  H41  C21  C19  111.16  3.000
 LBN  H45  C22  H44  105.94  3.000
 LBN  H45  C22  C23  109.22  3.000
 LBN  H44  C22  C23  109.28  3.000
 LBN  H45  C22  C20  109.37  3.000
 LBN  H44  C22  C20  109.39  3.000
 LBN  C23  C22  C20  113.37  3.000
 LBN  H47  C23  H46  105.98  3.000
 LBN  H47  C23  C24  109.48  3.000
 LBN  H46  C23  C24  109.64  3.000
 LBN  H47  C23  C22  109.28  3.000
 LBN  H46  C23  C22  109.27  3.000
 LBN  C24  C23  C22  112.94  3.000
 LBN  H50  C24  H49  107.44  3.000
 LBN  H50  C24  H48  107.60  3.000
 LBN  H49  C24  H48  107.59  3.000
 LBN  H50  C24  C23  111.27  3.000
 LBN  H49  C24  C23  111.11  3.000
 LBN  H48  C24  C23  111.63  3.000
 LBN  O6   C25  C26  125.16  3.000
 LBN  C26  C25  O5   111.43  3.000
 LBN  O6   C25  O5   123.39  3.000
 LBN  C25  O5   C3   118.26  3.000
 LBN  H52  C26  H51  105.66  3.000
 LBN  H52  C26  C27  110.70  3.000
 LBN  H51  C26  C27  110.50  3.000
 LBN  H52  C26  C25  109.07  3.000
 LBN  H51  C26  C25  106.37  3.000
 LBN  C27  C26  C25  114.12  3.000
 LBN  H54  C27  H53  106.54  3.000
 LBN  H54  C27  C28  109.62  3.000
 LBN  H53  C27  C28  109.27  3.000
 LBN  H54  C27  C26  110.21  3.000
 LBN  H53  C27  C26  109.52  3.000
 LBN  C28  C27  C26  111.55  3.000
 LBN  H56  C28  H55  106.07  3.000
 LBN  H56  C28  C29  109.23  3.000
 LBN  H55  C28  C29  109.18  3.000
 LBN  H56  C28  C27  109.27  3.000
 LBN  H55  C28  C27  109.50  3.000
 LBN  C29  C28  C27  113.33  3.000
 LBN  H58  C29  H57  106.10  3.000
 LBN  H58  C29  C30  109.51  3.000
 LBN  H57  C29  C30  109.35  3.000
 LBN  H58  C29  C28  109.48  3.000
 LBN  H57  C29  C28  109.25  3.000
 LBN  C30  C29  C28  112.92  3.000
 LBN  H60  C30  H59  106.00  3.000
 LBN  H60  C30  C31  109.29  3.000
 LBN  H59  C30  C31  109.35  3.000
 LBN  H60  C30  C29  109.18  3.000
 LBN  H59  C30  C29  109.40  3.000
 LBN  C31  C30  C29  113.37  3.000
 LBN  H62  C31  H61  106.01  3.000
 LBN  H62  C31  C32  109.39  3.000
 LBN  H61  C31  C32  109.30  3.000
 LBN  H62  C31  C30  109.38  3.000
 LBN  H61  C31  C30  109.27  3.000
 LBN  C32  C31  C30  113.24  3.000
 LBN  H64  C32  H63  105.99  3.000
 LBN  H64  C32  C33  109.30  3.000
 LBN  H63  C32  C33  109.33  3.000
 LBN  H64  C32  C31  109.27  3.000
 LBN  H63  C32  C31  109.38  3.000
 LBN  C33  C32  C31  113.31  3.000
 LBN  H66  C33  H65  105.99  3.000
 LBN  H66  C33  C32  109.28  3.000
 LBN  H65  C33  C32  109.33  3.000
 LBN  H66  C33  C4   109.31  3.000
 LBN  H65  C33  C4   109.35  3.000
 LBN  C32  C33  C4   113.33  3.000
 LBN  C34  O7   C2   119.16  3.000
 LBN  H68  C35  H67  105.45  3.000
 LBN  H68  C35  C36  110.55  3.000
 LBN  H67  C35  C36  110.63  3.000
 LBN  H68  C35  C34  108.19  3.000
 LBN  H67  C35  C34  107.92  3.000
 LBN  C36  C35  C34  113.72  3.000
 LBN  H70  C36  H69  106.46  3.000
 LBN  H70  C36  C37  109.34  3.000
 LBN  H69  C36  C37  109.30  3.000
 LBN  H70  C36  C35  109.85  3.000
 LBN  H69  C36  C35  109.80  3.000
 LBN  C37  C36  C35  111.94  3.000
 LBN  H72  C37  H71  106.12  3.000
 LBN  H72  C37  C38  109.42  3.000
 LBN  H71  C37  C38  109.39  3.000
 LBN  H72  C37  C36  109.53  3.000
 LBN  H71  C37  C36  109.40  3.000
 LBN  C38  C37  C36  112.76  3.000
 LBN  H74  C38  H73  106.09  3.000
 LBN  H74  C38  C39  109.38  3.000
 LBN  H73  C38  C39  109.25  3.000
 LBN  H74  C38  C37  109.28  3.000
 LBN  H73  C38  C37  109.40  3.000
 LBN  C39  C38  C37  113.19  3.000
 LBN  H82  C39  H75  106.10  3.000
 LBN  H82  C39  C40  109.41  3.000
 LBN  H75  C39  C40  109.30  3.000
 LBN  H82  C39  C38  109.39  3.000
 LBN  H75  C39  C38  109.29  3.000
 LBN  C40  C39  C38  113.11  3.000
 LBN  H83  C40  H76  106.21  3.000
 LBN  H83  C40  C41  109.26  3.000
 LBN  H76  C40  C41  109.25  3.000
 LBN  H83  C40  C39  109.48  3.000
 LBN  H76  C40  C39  109.57  3.000
 LBN  C41  C40  C39  112.86  3.000
 LBN  H78  C41  H77  106.22  3.000
 LBN  H78  C41  C42  109.00  3.000
 LBN  H77  C41  C42  111.22  3.000
 LBN  H78  C41  C40  108.52  3.000
 LBN  H77  C41  C40  109.43  3.000
 LBN  C42  C41  C40  112.23  3.000
 LBN  H79  C42  C41  114.84  3.000
 LBN  H79  C42  C5   117.60  3.000
 LBN  C41  C42  C5   127.55  3.000
 LBN  O8   C34  C35  125.29  3.000
 LBN  O8   C34  O7   123.50  3.000
 LBN  C35  C34  O7   111.21  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
 LBN  Var_01  C41  C42  C5   C8      1.97   0.0  2
 LBN  Var_02  O3   P1   O1   C1    -84.60  30.0  1
 LBN  Var_03  O2   C9   C6   N1     71.48  30.0  1
 LBN  Var_04  C6   C9   O2   P1   -133.40  30.0  3
 LBN  Var_05  C2   C1   O1   P1    152.51  30.0  3
 LBN  Var_06  C35  C34  O7   C2   -179.07  30.0  3
 LBN  Var_07  O6   C25  O5   C3     -4.11  30.0  3
 LBN  Var_08  C31  C32  C33  C4   -179.61  30.0  2
 LBN  Var_09  C13  C10  C7   C4    179.95  30.0  3
 LBN  Var_10  C40  C41  C42  C5    117.80  30.0  1
 LBN  Var_11  C14  C11  C8   C5   -179.16  30.0  3
 LBN  Var_12  C32  C33  C4   C7    179.89  30.0  1
 LBN  Var_13  C16  C13  C10  C7   -179.91  30.0  3
 LBN  Var_14  C17  C14  C11  C8   -178.72  30.0  3
 LBN  Var_15  C12  N1   C6   C9    -71.34  30.0  3
 LBN  Var_16  C33  C4   C7   C10  -179.81  30.0  1
 LBN  Var_17  C19  C16  C13  C10   179.97  30.0  3
 LBN  Var_18  C42  C5   C8   C11   115.72  30.0  2
 LBN  Var_19  C20  C17  C14  C11  -178.16  30.0  3
 LBN  Var_20  C21  C19  C16  C13  -179.97  30.0  3
 LBN  Var_21  C22  C20  C17  C14  -179.49  30.0  3
 LBN  Var_22  C23  C22  C20  C17  -179.44  30.0  3
 LBN  Var_23  C24  C23  C22  C20  -179.85  30.0  3
 LBN  Var_24  C28  C27  C26  C25  -178.55  30.0  3
 LBN  Var_25  C27  C26  C25  O5    157.25  30.0  3
 LBN  Var_26  C29  C28  C27  C26   177.33  30.0  3
 LBN  Var_27  C30  C29  C28  C27  -178.53  30.0  3
 LBN  Var_28  C31  C30  C29  C28   179.55  30.0  3
 LBN  Var_29  C32  C31  C30  C29  -179.14  30.0  3
 LBN  Var_30  C33  C32  C31  C30   179.79  30.0  3
 LBN  Var_31  C37  C36  C35  C34   179.81  30.0  3
 LBN  Var_32  C36  C35  C34  O7    178.78  30.0  3
 LBN  Var_33  C38  C37  C36  C35  -179.92  30.0  3
 LBN  Var_34  C39  C38  C37  C36  -179.82  30.0  3
 LBN  Var_35  C40  C39  C38  C37  -178.84  30.0  1
 LBN  Var_36  C41  C40  C39  C38  -179.10  30.0  3
 LBN  Var_37  C42  C41  C40  C39   178.66  30.0  1
 LBN  Var_38  H20  C12  N1   C6   -172.23  30.0  3
 LBN  Var_39  H26  C15  N1   C6    171.60  30.0  3
 LBN  Var_40  H34  C18  N1   C6    -60.99  30.0  3
 LBN  Var_41  H41  C21  C19  C16   -59.84  30.0  3
 LBN  Var_42  H48  C24  C23  C22  -179.35  30.0  3
 LBN  Var_43  H4   C3   O5   C25    70.34  30.0  1

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
 LBN  chir_01  C2  C1  C3  O7  negativ

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
 LBN  plan-1  C25  0.020
 LBN  plan-1  O5   0.020
 LBN  plan-1  C26  0.020
 LBN  plan-1  O6   0.020
 LBN  plan-2  O7   0.020
 LBN  plan-2  C35  0.020
 LBN  plan-2  O8   0.020
 LBN  plan-2  C34  0.020
 LBN  plan-3  C5   0.020
 LBN  plan-3  C8   0.020
 LBN  plan-3  C41  0.020
 LBN  plan-3  C42  0.020
 LBN  plan-3  H8   0.020
 LBN  plan-3  H79  0.020

