# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:01:42 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
#
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
 SBM  SBM  2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium  ligand  100  40  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SBM
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
 SBM  O11  O  O      0  -0.456   -1.8958  -1.5033   4.0967
 SBM  C11  C  C      0   0.628   -1.4691  -0.6340   3.3797
 SBM  C12  C  CH2    0  -0.606   -2.2556   0.0726   2.3135
 SBM  C13  C  CH2    0  -0.413   -3.7627  -0.0809   2.4294
 SBM  C14  C  CH2    0  -0.416   -4.4765   0.6095   1.2736
 SBM  C15  C  CH2    0  -0.412   -5.9929   0.4911   1.3425
 SBM  C16  C  CH2    0  -0.411   -6.6953   1.1749   0.1762
 SBM  C17  C  CH2    0  -0.412   -8.2138   1.0704   0.2375
 SBM  C18  C  CH2    0  -0.411   -8.9092   1.7514  -0.9347
 SBM  C19  C  CH2    0  -0.411  -10.4283   1.6512  -0.8782
 SBM  C20  C  CH2    0  -0.406  -11.1200   2.3292  -2.0543
 SBM  C21  C  CH2    0  -0.418  -12.6393   2.2239  -2.0056
 SBM  C22  C  CH3    0  -0.662  -13.3184   2.9076  -3.1842
 SBM  O3   O  O2     0  -0.456   -0.2203  -0.1737   3.4294
 SBM  C3   C  CH2    0  -0.230    0.7424  -0.8264   4.2500
 SBM  C2   C  CH1    0  -0.001    1.6609  -1.7293   3.4513
 SBM  C1   C  CH2    0  -0.206    1.0003  -2.9475   2.8229
 SBM  O3P  O  O2     0  -0.605    0.0587  -2.5902   1.8350
 SBM  P    P  P      0   1.369    0.3400  -2.9765   0.2707
 SBM  O2   O  O2     0  -0.462    2.2856  -0.9071   2.4645
 SBM  C31  C  C      0   0.627    3.4807  -1.2512   1.9921
 SBM  O31  O  O      0  -0.459    4.1096  -2.1977   2.3953
 SBM  C32  C  CH2    0  -0.595    3.9389  -0.3106   0.9136
 SBM  C33  C  CH2    0  -0.414    5.4431  -0.3130   0.6889
 SBM  C34  C  CH2    0  -0.416    5.8456   0.6452  -0.4252
 SBM  C35  C  CH2    0  -0.412    7.3484   0.6699  -0.6725
 SBM  C36  C  CH2    0  -0.411    7.7595   1.6355  -1.7766
 SBM  C37  C  CH2    0  -0.412    9.2631   1.6633  -2.0214
 SBM  C38  C  CH2    0  -0.406    9.6760   2.6323  -3.1221
 SBM  C39  C  CH2    0  -0.418   11.1801   2.6655  -3.3646
 SBM  C40  C  CH3    0  -0.663   11.5807   3.6340  -4.4688
 SBM  O1   O  O      0  -0.773   -0.1726  -4.3499  -0.0281
 SBM  O4   O  OP    -1  -0.772    1.7363  -2.6032  -0.1357
 SBM  O5   O  O2     0  -0.604   -0.7239  -1.8496  -0.2910
 SBM  C4   C  CH2    0  -0.184   -0.7880  -1.6072  -1.6745
 SBM  C5   C  CH2    0  -0.339   -0.8919  -0.1289  -1.9728
 SBM  N1   N  NT     1  -0.377    0.3220   0.7230  -1.6987
 SBM  C6   C  CH3    0  -0.565    0.5690   0.8975  -0.2370
 SBM  C7   C  CH3    0  -0.577    1.5372   0.1492  -2.3391
 SBM  C8   C  CH3    0  -0.547    0.0564   2.0665  -2.2888
 SBM  H1   H  HCH2   0   0.260   -1.9729   1.1287   2.2968
 SBM  H2   H  HCH2   0   0.278   -1.9126  -0.3454   1.3615
 SBM  H3   H  HCH2   0   0.224   -4.0303  -1.1405   2.4420
 SBM  H4   H  HCH2   0   0.224   -4.1100   0.3388   3.3779
 SBM  H5   H  HCH2   0   0.212   -4.1965   1.6686   1.2543
 SBM  H6   H  HCH2   0   0.208   -6.2753  -0.5673   1.3672
 SBM  H7   H  HCH2   0   0.206   -6.4058   2.2315   0.1493
 SBM  H8   H  HCH2   0   0.207   -6.3396   0.7409  -0.7650
 SBM  H9   H  HCH2   0   0.206   -8.5045   0.0142   0.2675
 SBM  H10  H  HCH2   0   0.207   -8.5707   1.5084   1.1763
 SBM  H11  H  HCH2   0   0.205   -8.6164   2.8070  -0.9656
 SBM  H12  H  HCH2   0   0.206   -8.5518   1.3121  -1.8728
 SBM  H13  H  HCH2   0   0.205  -10.7212   0.5957  -0.8452
 SBM  H14  H  HCH2   0   0.206  -10.7870   2.0931   0.0581
 SBM  H15  H  HCH2   0   0.205  -10.8312   3.3860  -2.0851
 SBM  H16  H  HCH2   0   0.205  -10.7573   1.8907  -2.9909
 SBM  H17  H  HCH2   0   0.209  -12.9277   1.1682  -1.9793
 SBM  H18  H  HCH2   0   0.210  -13.0025   2.6596  -1.0696
 SBM  H19  H  HCH3   0   0.225  -14.4032   2.8037  -3.1390
 SBM  H20  H  HCH3   0   0.215  -13.0898   3.9748  -3.2071
 SBM  H21  H  HCH3   0   0.215  -12.9851   2.4809  -4.1322
 SBM  H22  H  HCH2   0   0.264    1.3313  -0.0358   4.7165
 SBM  H23  H  HCH2   0   0.251    0.2706  -1.4056   5.0442
 SBM  H24  H  HCH1   0   0.260    2.4036  -2.1067   4.1624
 SBM  H25  H  HCH2   0   0.240    1.7791  -3.6079   2.4323
 SBM  H26  H  HCH2   0   0.242    0.4888  -3.5003   3.6157
 SBM  H27  H  HCH2   0   0.277    3.4261  -0.6262  -0.0001
 SBM  H28  H  HCH2   0   0.257    3.5804   0.6983   1.1315
 SBM  H29  H  HCH2   0   0.223    5.9571  -0.0323   1.6131
 SBM  H30  H  HCH2   0   0.225    5.7797  -1.3222   0.4399
 SBM  H31  H  HCH2   0   0.210    5.3302   0.3649  -1.3510
 SBM  H32  H  HCH2   0   0.208    7.8626   0.9405   0.2565
 SBM  H33  H  HCH2   0   0.207    7.2462   1.3649  -2.7062
 SBM  H34  H  HCH2   0   0.207    7.4149   2.6441  -1.5228
 SBM  H35  H  HCH2   0   0.206    9.7758   1.9313  -1.0907
 SBM  H36  H  HCH2   0   0.207    9.6077   0.6552  -2.2774
 SBM  H37  H  HCH2   0   0.205    9.1660   2.3627  -4.0540
 SBM  H38  H  HCH2   0   0.206    9.3284   3.6400  -2.8680
 SBM  H39  H  HCH2   0   0.209   11.6896   2.9375  -2.4348
 SBM  H40  H  HCH2   0   0.210   11.5278   1.6589  -3.6168
 SBM  H41  H  HCH3   0   0.216   11.1208   3.3587  -5.4200
 SBM  H42  H  HCH3   0   0.215   11.2646   4.6524  -4.2347
 SBM  H43  H  HCH3   0   0.226   12.6611   3.6491  -4.6175
 SBM  H45  H  HCH2   0   0.240    0.0473  -2.0509  -2.2237
 SBM  H46  H  HCH2   0   0.264   -1.6977  -2.0485  -2.0926
 SBM  H47  H  HCH2   0   0.307   -1.1083  -0.0198  -3.0357
 SBM  H48  H  HCH2   0   0.293   -1.7174   0.3209  -1.4200
 SBM  H49  H  HCH3   0   0.314    0.8864  -0.0349   0.2112
 SBM  H50  H  HCH3   0   0.286    1.3467   1.6462  -0.1094
 SBM  H51  H  HCH3   0   0.282   -0.3445   1.2441   0.2372
 SBM  H52  H  HCH3   0   0.300    1.3454  -0.0114  -3.3971
 SBM  H53  H  HCH3   0   0.291    2.3549   0.8565  -2.2239
 SBM  H54  H  HCH3   0   0.300    1.7948  -0.7888  -1.8572
 SBM  H55  H  HCH3   0   0.295   -0.8238   2.4976  -1.8186
 SBM  H56  H  HCH3   0   0.295    0.9164   2.7071  -2.1150
 SBM  H57  H  HCH3   0   0.295   -0.1117   1.9624  -3.3570
 SBM  H58  H  HCH2   0   0.209   -4.1225   0.1868   0.3258
 SBM  H59  H  HCH2   0   0.209   -6.3484   0.9217   2.2850
 SBM  H60  H  HCH2   0   0.212    5.5004   1.6557  -0.1802
 SBM  H61  H  HCH2   0   0.209    7.6906  -0.3394  -0.9259

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
 SBM  C22  C21  single  1.522  0.020  1.522
 SBM  C21  C20  single  1.524  0.020  1.524
 SBM  C20  C19  single  1.524  0.020  1.524
 SBM  C40  C39  single  1.522  0.020  1.522
 SBM  C18  C19  single  1.523  0.020  1.523
 SBM  C18  C17  single  1.524  0.020  1.524
 SBM  C39  C38  single  1.524  0.020  1.524
 SBM  C17  C16  single  1.523  0.020  1.523
 SBM  C16  C15  single  1.524  0.020  1.524
 SBM  C38  C37  single  1.523  0.020  1.523
 SBM  C37  C36  single  1.524  0.020  1.524
 SBM  C15  C14  single  1.523  0.020  1.523
 SBM  C14  C13  single  1.524  0.020  1.524
 SBM  C36  C35  single  1.523  0.020  1.523
 SBM  C35  C34  single  1.523  0.020  1.523
 SBM  C13  C12  single  1.519  0.020  1.519
 SBM  C12  C11  single  1.502  0.020  1.502
 SBM  C34  C33  single  1.524  0.020  1.524
 SBM  C33  C32  single  1.521  0.020  1.521
 SBM  C32  C31  single  1.503  0.020  1.503
 SBM  C11  O11  double  1.205  0.020  1.205
 SBM  C11  O3   single  1.332  0.020  1.332
 SBM  O3   C3   single  1.423  0.020  1.423
 SBM  C31  O2   single  1.330  0.020  1.330
 SBM  C31  O31  double  1.206  0.020  1.206
 SBM  O2   C2   single  1.428  0.020  1.428
 SBM  C3   C2   single  1.515  0.020  1.515
 SBM  C2   C1   single  1.522  0.020  1.522
 SBM  C1   O3P  single  1.411  0.020  1.411
 SBM  C6   N1   single  1.493  0.020  1.493
 SBM  C5   N1   single  1.508  0.020  1.508
 SBM  C5   C4   single  1.512  0.020  1.512
 SBM  O3P  P    single  1.636  0.020  1.636
 SBM  O5   C4   single  1.406  0.020  1.406
 SBM  O5   P    single  1.648  0.020  1.648
 SBM  N1   C7   single  1.489  0.020  1.489
 SBM  N1   C8   single  1.491  0.020  1.491
 SBM  P    O1   deloc   1.496  0.020  1.496
 SBM  P    O4   deloc   1.501  0.020  1.501
 SBM  C12  H1   single  0.970  0.020  1.090
 SBM  C12  H2   single  0.970  0.020  1.090
 SBM  C13  H3   single  0.970  0.020  1.090
 SBM  C13  H4   single  0.970  0.020  1.090
 SBM  C14  H5   single  0.970  0.020  1.090
 SBM  C15  H6   single  0.970  0.020  1.090
 SBM  C16  H7   single  0.970  0.020  1.090
 SBM  C16  H8   single  0.970  0.020  1.090
 SBM  C17  H9   single  0.970  0.020  1.090
 SBM  C17  H10  single  0.970  0.020  1.090
 SBM  C18  H11  single  0.970  0.020  1.090
 SBM  C18  H12  single  0.970  0.020  1.090
 SBM  C19  H13  single  0.970  0.020  1.090
 SBM  C19  H14  single  0.970  0.020  1.090
 SBM  C20  H15  single  0.970  0.020  1.090
 SBM  C20  H16  single  0.970  0.020  1.090
 SBM  C21  H17  single  0.970  0.020  1.090
 SBM  C21  H18  single  0.970  0.020  1.090
 SBM  C22  H19  single  0.970  0.020  1.090
 SBM  C22  H20  single  0.970  0.020  1.090
 SBM  C22  H21  single  0.970  0.020  1.090
 SBM  C3   H22  single  0.970  0.020  1.090
 SBM  C3   H23  single  0.970  0.020  1.090
 SBM  C2   H24  single  0.970  0.020  1.090
 SBM  C1   H25  single  0.970  0.020  1.090
 SBM  C1   H26  single  0.970  0.020  1.090
 SBM  C32  H27  single  0.970  0.020  1.090
 SBM  C32  H28  single  0.970  0.020  1.090
 SBM  C33  H29  single  0.970  0.020  1.090
 SBM  C33  H30  single  0.970  0.020  1.090
 SBM  C34  H31  single  0.970  0.020  1.090
 SBM  C35  H32  single  0.970  0.020  1.090
 SBM  C36  H33  single  0.970  0.020  1.090
 SBM  C36  H34  single  0.970  0.020  1.090
 SBM  C37  H35  single  0.970  0.020  1.090
 SBM  C37  H36  single  0.970  0.020  1.090
 SBM  C38  H37  single  0.970  0.020  1.090
 SBM  C38  H38  single  0.970  0.020  1.090
 SBM  C39  H39  single  0.970  0.020  1.090
 SBM  C39  H40  single  0.970  0.020  1.090
 SBM  C40  H41  single  0.970  0.020  1.090
 SBM  C40  H42  single  0.970  0.020  1.090
 SBM  C40  H43  single  0.970  0.020  1.090
 SBM  C4   H45  single  0.970  0.020  1.090
 SBM  C4   H46  single  0.970  0.020  1.090
 SBM  C5   H47  single  0.970  0.020  1.090
 SBM  C5   H48  single  0.970  0.020  1.090
 SBM  C6   H49  single  0.970  0.020  1.090
 SBM  C6   H50  single  0.970  0.020  1.090
 SBM  C6   H51  single  0.970  0.020  1.090
 SBM  C7   H52  single  0.970  0.020  1.090
 SBM  C7   H53  single  0.970  0.020  1.090
 SBM  C7   H54  single  0.970  0.020  1.090
 SBM  C8   H55  single  0.970  0.020  1.090
 SBM  C8   H56  single  0.970  0.020  1.090
 SBM  C8   H57  single  0.970  0.020  1.090
 SBM  C14  H58  single  0.970  0.020  1.090
 SBM  C15  H59  single  0.970  0.020  1.090
 SBM  C34  H60  single  0.970  0.020  1.090
 SBM  C35  H61  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
 SBM  O3   C11  C12  110.79  3.000
 SBM  O3   C11  O11  124.00  3.000
 SBM  C12  C11  O11  125.21  3.000
 SBM  H2   C12  H1   105.93  3.000
 SBM  H2   C12  C13  109.79  3.000
 SBM  H1   C12  C13  110.81  3.000
 SBM  H2   C12  C11  105.88  3.000
 SBM  H1   C12  C11  109.26  3.000
 SBM  C13  C12  C11  114.70  3.000
 SBM  H4   C13  H3   106.52  3.000
 SBM  H4   C13  C14  109.58  3.000
 SBM  H3   C13  C14  109.47  3.000
 SBM  H4   C13  C12  110.02  3.000
 SBM  H3   C13  C12  109.98  3.000
 SBM  C14  C13  C12  111.16  3.000
 SBM  H58  C14  H5   105.96  3.000
 SBM  H58  C14  C15  109.31  3.000
 SBM  H5   C14  C15  109.29  3.000
 SBM  H58  C14  C13  109.26  3.000
 SBM  H5   C14  C13  109.37  3.000
 SBM  C15  C14  C13  113.39  3.000
 SBM  H59  C15  H6   106.06  3.000
 SBM  H59  C15  C16  109.43  3.000
 SBM  H6   C15  C16  109.39  3.000
 SBM  H59  C15  C14  109.36  3.000
 SBM  H6   C15  C14  109.44  3.000
 SBM  C16  C15  C14  112.93  3.000
 SBM  H8   C16  H7   105.97  3.000
 SBM  H8   C16  C17  109.33  3.000
 SBM  H7   C16  C17  109.29  3.000
 SBM  H8   C16  C15  109.27  3.000
 SBM  H7   C16  C15  109.25  3.000
 SBM  C17  C16  C15  113.45  3.000
 SBM  H10  C17  H9   105.99  3.000
 SBM  H10  C17  C18  109.38  3.000
 SBM  H9   C17  C18  109.32  3.000
 SBM  H10  C17  C16  109.37  3.000
 SBM  H9   C17  C16  109.37  3.000
 SBM  C18  C17  C16  113.17  3.000
 SBM  H12  C18  H11  105.95  3.000
 SBM  H12  C18  C19  109.31  3.000
 SBM  H11  C18  C19  109.32  3.000
 SBM  H12  C18  C17  109.30  3.000
 SBM  H11  C18  C17  109.28  3.000
 SBM  C19  C18  C17  113.40  3.000
 SBM  H14  C19  H13  105.97  3.000
 SBM  H14  C19  C20  109.37  3.000
 SBM  H13  C19  C20  109.30  3.000
 SBM  H14  C19  C18  109.37  3.000
 SBM  H13  C19  C18  109.32  3.000
 SBM  C20  C19  C18  113.25  3.000
 SBM  H16  C20  H15  105.94  3.000
 SBM  H16  C20  C21  109.24  3.000
 SBM  H15  C20  C21  109.28  3.000
 SBM  H16  C20  C19  109.36  3.000
 SBM  H15  C20  C19  109.34  3.000
 SBM  C21  C20  C19  113.41  3.000
 SBM  H18  C21  H17  106.02  3.000
 SBM  H18  C21  C22  109.59  3.000
 SBM  H17  C21  C22  109.52  3.000
 SBM  H18  C21  C20  109.31  3.000
 SBM  H17  C21  C20  109.27  3.000
 SBM  C22  C21  C20  112.89  3.000
 SBM  H21  C22  H20  107.46  3.000
 SBM  H21  C22  H19  107.60  3.000
 SBM  H20  C22  H19  107.59  3.000
 SBM  H21  C22  C21  111.14  3.000
 SBM  H20  C22  C21  111.21  3.000
 SBM  H19  C22  C21  111.64  3.000
 SBM  C3   O3   C11  119.81  3.000
 SBM  H23  C3   H22  107.88  3.000
 SBM  H23  C3   C2   109.25  3.000
 SBM  H22  C3   C2   109.27  3.000
 SBM  H23  C3   O3   111.77  3.000
 SBM  H22  C3   O3   106.22  3.000
 SBM  C2   C3   O3   112.29  3.000
 SBM  H24  C2   O2   110.51  3.000
 SBM  H24  C2   C1   106.66  3.000
 SBM  O2   C2   C1   111.43  3.000
 SBM  H24  C2   C3   105.91  3.000
 SBM  C1   C2   C3   115.56  3.000
 SBM  O2   C2   C3   106.63  3.000
 SBM  H26  C1   H25  106.67  3.000
 SBM  H26  C1   O3P  108.87  3.000
 SBM  H25  C1   O3P  112.23  3.000
 SBM  H26  C1   C2   107.96  3.000
 SBM  H25  C1   C2   108.78  3.000
 SBM  O3P  C1   C2   112.10  3.000
 SBM  P    O3P  C1   119.68  3.000
 SBM  O5   P    O4   109.75  3.000
 SBM  O4   P    O1   119.53  3.000
 SBM  O5   P    O1   109.78  3.000
 SBM  O4   P    O3P  111.11  3.000
 SBM  O1   P    O3P  110.42  3.000
 SBM  O5   P    O3P   93.06  3.000
 SBM  C31  O2   C2   119.29  3.000
 SBM  C32  C31  O31  124.91  3.000
 SBM  O31  C31  O2   123.56  3.000
 SBM  C32  C31  O2   111.52  3.000
 SBM  H28  C32  H27  106.20  3.000
 SBM  H28  C32  C33  110.82  3.000
 SBM  H27  C32  C33  109.85  3.000
 SBM  H28  C32  C31  109.56  3.000
 SBM  H27  C32  C31  106.01  3.000
 SBM  C33  C32  C31  114.00  3.000
 SBM  H30  C33  H29  106.54  3.000
 SBM  H30  C33  C34  109.45  3.000
 SBM  H29  C33  C34  109.41  3.000
 SBM  H30  C33  C32  109.86  3.000
 SBM  H29  C33  C32  109.84  3.000
 SBM  C34  C33  C32  111.61  3.000
 SBM  H60  C34  H31  106.06  3.000
 SBM  H60  C34  C35  109.40  3.000
 SBM  H31  C34  C35  109.33  3.000
 SBM  H60  C34  C33  109.47  3.000
 SBM  H31  C34  C33  109.43  3.000
 SBM  C35  C34  C33  112.93  3.000
 SBM  H61  C35  H32  106.08  3.000
 SBM  H61  C35  C36  109.39  3.000
 SBM  H32  C35  C36  109.35  3.000
 SBM  H61  C35  C34  109.32  3.000
 SBM  H32  C35  C34  109.23  3.000
 SBM  C36  C35  C34  113.22  3.000
 SBM  H34  C36  H33  106.05  3.000
 SBM  H34  C36  C37  109.32  3.000
 SBM  H33  C36  C37  109.30  3.000
 SBM  H34  C36  C35  109.31  3.000
 SBM  H33  C36  C35  109.38  3.000
 SBM  C37  C36  C35  113.23  3.000
 SBM  H36  C37  H35  106.04  3.000
 SBM  H36  C37  C38  109.34  3.000
 SBM  H35  C37  C38  109.35  3.000
 SBM  H36  C37  C36  109.33  3.000
 SBM  H35  C37  C36  109.25  3.000
 SBM  C38  C37  C36  113.27  3.000
 SBM  H38  C38  H37  106.01  3.000
 SBM  H38  C38  C39  109.26  3.000
 SBM  H37  C38  C39  109.23  3.000
 SBM  H38  C38  C37  109.35  3.000
 SBM  H37  C38  C37  109.38  3.000
 SBM  C39  C38  C37  113.35  3.000
 SBM  H40  C39  H39  106.04  3.000
 SBM  H40  C39  C40  109.54  3.000
 SBM  H39  C39  C40  109.60  3.000
 SBM  H40  C39  C38  109.28  3.000
 SBM  H39  C39  C38  109.25  3.000
 SBM  C40  C39  C38  112.89  3.000
 SBM  H43  C40  H42  107.65  3.000
 SBM  H43  C40  H41  107.58  3.000
 SBM  H42  C40  H41  107.47  3.000
 SBM  H43  C40  C39  111.61  3.000
 SBM  H42  C40  C39  111.20  3.000
 SBM  H41  C40  C39  111.14  3.000
 SBM  C4   O5   P    118.85  3.000
 SBM  H46  C4   H45  106.22  3.000
 SBM  H46  C4   C5   105.18  3.000
 SBM  H45  C4   C5   110.50  3.000
 SBM  H46  C4   O5   110.14  3.000
 SBM  H45  C4   O5   112.92  3.000
 SBM  C5   C4   O5   111.46  3.000
 SBM  H48  C5   H47  107.62  3.000
 SBM  H48  C5   N1   106.51  3.000
 SBM  H47  C5   N1   106.29  3.000
 SBM  H48  C5   C4   110.82  3.000
 SBM  H47  C5   C4   107.69  3.000
 SBM  N1   C5   C4   117.46  3.000
 SBM  C8   N1   C7   108.81  3.000
 SBM  C8   N1   C6   108.16  3.000
 SBM  C7   N1   C6   109.34  3.000
 SBM  C8   N1   C5   107.07  3.000
 SBM  C7   N1   C5   111.17  3.000
 SBM  C6   N1   C5   112.16  3.000
 SBM  H51  C6   H50  109.31  3.000
 SBM  H51  C6   H49  109.93  3.000
 SBM  H50  C6   H49  109.57  3.000
 SBM  H51  C6   N1   109.01  3.000
 SBM  H50  C6   N1   108.29  3.000
 SBM  H49  C6   N1   110.69  3.000
 SBM  H54  C7   H53  109.67  3.000
 SBM  H54  C7   H52  110.26  3.000
 SBM  H53  C7   H52  109.38  3.000
 SBM  H54  C7   N1   109.62  3.000
 SBM  H53  C7   N1   108.52  3.000
 SBM  H52  C7   N1   109.36  3.000
 SBM  H57  C8   H56  109.65  3.000
 SBM  H57  C8   H55  109.76  3.000
 SBM  H56  C8   H55  109.75  3.000
 SBM  H57  C8   N1   109.29  3.000
 SBM  H56  C8   N1   109.09  3.000
 SBM  H55  C8   N1   109.29  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
 SBM  Var_01  C13  C12  C11  O11    16.84  30.0  2
 SBM  Var_02  C14  C13  C12  C11  -177.28  30.0  1
 SBM  Var_03  C2   C3   O3   C11   101.07  30.0  3
 SBM  Var_04  C15  C14  C13  C12  -179.79  30.0  2
 SBM  Var_05  C16  C15  C14  C13  -179.52  30.0  1
 SBM  Var_06  C17  C16  C15  C14  -179.67  30.0  2
 SBM  Var_07  C18  C17  C16  C15  -179.77  30.0  1
 SBM  Var_08  C19  C18  C17  C16  -179.95  30.0  2
 SBM  Var_09  C20  C19  C18  C17  -179.80  30.0  3
 SBM  Var_10  C21  C20  C19  C18   179.66  30.0  1
 SBM  Var_11  C22  C21  C20  C19   179.88  30.0  2
 SBM  Var_12  C32  C31  O2   C2    176.88  30.0  2
 SBM  Var_13  O5   P    O3P  C1   -160.15  30.0  3
 SBM  Var_14  C5   C4   O5   P    -137.77  30.0  3
 SBM  Var_15  C33  C32  C31  O2    158.76  30.0  1
 SBM  Var_16  C34  C33  C32  C31   179.31  30.0  2
 SBM  Var_17  C35  C34  C33  C32   179.81  30.0  2
 SBM  Var_18  C36  C35  C34  C33  -179.47  30.0  1
 SBM  Var_19  C37  C36  C35  C34   179.83  30.0  2
 SBM  Var_20  C38  C37  C36  C35  -179.80  30.0  1
 SBM  Var_21  C39  C38  C37  C36   179.77  30.0  2
 SBM  Var_22  C40  C39  C38  C37   179.84  30.0  1
 SBM  Var_23  N1   C5   C4   O5     69.67  30.0  2
 SBM  Var_24  C6   N1   C5   C4    -71.24  30.0  3
 SBM  Var_25  H19  C22  C21  C20   178.92  30.0  3
 SBM  Var_26  H25  C1   O3P  P      -9.11  30.0  1
 SBM  Var_27  H41  C40  C39  C38   -60.51  30.0  3
 SBM  Var_28  H49  C6   N1   C5     69.13  30.0  3
 SBM  Var_29  H52  C7   N1   C5     53.60  30.0  3
 SBM  Var_30  H55  C8   N1   C5     60.37  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
 SBM  chir_01  C2  O2  C3  C1  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
 SBM  plan-1  O11  0.020
 SBM  plan-1  C11  0.020
 SBM  plan-1  C12  0.020
 SBM  plan-1  O3   0.020
 SBM  plan-2  O2   0.020
 SBM  plan-2  C31  0.020
 SBM  plan-2  O31  0.020
 SBM  plan-2  C32  0.020

