# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:16:15 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (4S,7S)-4-hydroxy-7-[(1S)-1-hydroxyethyl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphahexacosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O
#
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
 0SM  0SM  '(4S,7S)-4-hydroxy-7-[(1S)-1-hydroxyethyl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphahexacosan-1-aminium 4-oxide'  ligand  94  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SM
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
 0SM  C1    C  CH2   0  -0.194  -6.0179   2.5701  -0.8330
 0SM  C3    C  CH3   0  -0.696  -5.6468   2.5644   3.0193
 0SM  C4    C  CH2   0  -0.207  -8.6472  -1.7274  -1.4314
 0SM  C5    C  CH2   0  -0.342  -8.2119  -3.0539  -0.8628
 0SM  C6    C  CH3   0  -0.573  -8.6387  -2.2137   1.4350
 0SM  C7    C  CH3   0  -0.550  -7.8640  -4.4780   1.0569
 0SM  C8    C  CH3   0  -0.559  -6.3493  -2.6257   0.7191
 0SM  C11   C  C     0   0.571  -2.9347   2.2156   0.0248
 0SM  C12   C  CH2   0  -0.586  -1.8233   1.1870   0.0255
 0SM  C13   C  CH2   0  -0.412  -0.4310   1.7978   0.0875
 0SM  C14   C  CH2   0  -0.415   0.6644   0.7396   0.0743
 0SM  C15   C  CH2   0  -0.412   2.0646   1.3395   0.0960
 0SM  C16   C  CH2   0  -0.412   3.1709   0.2926   0.0876
 0SM  C17   C  CH2   0  -0.412   4.5686   0.8991   0.0812
 0SM  C18   C  CH2   0  -0.412   5.6810  -0.1417   0.0741
 0SM  C19   C  CH2   0  -0.412   7.0754   0.4718   0.0484
 0SM  C20   C  CH2   0  -0.412   8.1933  -0.5631   0.0410
 0SM  C21   C  CH2   0  -0.412   9.5842   0.0578   0.0021
 0SM  C22   C  CH2   0  -0.412  10.7077  -0.9711  -0.0055
 0SM  C23   C  CH2   0  -0.412  12.0951  -0.3427  -0.0510
 0SM  C24   C  CH2   0  -0.411  13.2240  -1.3656  -0.0585
 0SM  C25   C  CH2   0  -0.411  14.6083  -0.7303  -0.1045
 0SM  C26   C  CH2   0  -0.406  15.7414  -1.7483  -0.1118
 0SM  C27   C  CH2   0  -0.419  17.1246  -1.1096  -0.1560
 0SM  C28   C  CH3   0  -0.662  18.2500  -2.1348  -0.1624
 0SM  N     N  NT    1  -0.380  -7.7689  -3.0669   0.5799
 0SM  O2    O  OH1   0  -0.663  -6.3353   0.7031   1.6235
 0SM  O11   O  O     0  -0.503  -2.7809   3.3546  -0.3950
 0SM  O1P   O  OH1   0  -0.733  -8.3424   1.1820  -2.8704
 0SM  O2P   O  O     0  -0.700  -8.8435   1.2365  -0.4156
 0SM  O3P   O  O2    0  -0.575  -6.3472   1.2426  -1.2616
 0SM  NBQ   N  NH1   0  -0.642  -4.1109   1.7724   0.5035
 0SM  O4P   O  O2    0  -0.581  -7.5652  -0.8029  -1.4418
 0SM  CBV   C  CH1   0  -0.099  -5.3219   2.5586   0.5187
 0SM  P     P  P     0   1.488  -7.8543   0.7729  -1.4051
 0SM  CBU   C  CH1   0   0.033  -6.2128   2.1126   1.6826
 0SM  H11C  H  HCH2  0   0.264  -5.3529   2.9902  -1.5872
 0SM  H12C  H  HCH2  0   0.249  -6.9024   3.2101  -0.7792
 0SM  HBV   H  HCH1  0   0.270  -5.0572   3.6035   0.7048
 0SM  H31C  H  HCH3  0   0.236  -5.6030   3.6524   3.0702
 0SM  H32C  H  HCH3  0   0.240  -6.2826   2.2274   3.8406
 0SM  H33C  H  HCH3  0   0.233  -4.6421   2.1733   3.1853
 0SM  HBU   H  HCH1  0   0.222  -7.1929   2.5856   1.5410
 0SM  H41C  H  HCH2  0   0.292  -8.9765  -1.9304  -2.4528
 0SM  H42C  H  HCH2  0   0.263  -9.5065  -1.3323  -0.8865
 0SM  H51C  H  HCH2  0   0.319  -9.0712  -3.7198  -0.9348
 0SM  H52C  H  HCH2  0   0.314  -7.4012  -3.4890  -1.4456
 0SM  H61C  H  HCH3  0   0.305  -9.6783  -2.4972   1.2944
 0SM  H62C  H  HCH3  0   0.305  -8.3597  -2.3697   2.4736
 0SM  H63C  H  HCH3  0   0.289  -8.5002  -1.1664   1.1822
 0SM  H71C  H  HCH3  0   0.298  -7.2570  -5.1129   0.4170
 0SM  H72C  H  HCH3  0   0.297  -7.5008  -4.5335   2.0793
 0SM  H73C  H  HCH3  0   0.298  -8.9013  -4.7994   1.0172
 0SM  H81C  H  HCH3  0   0.306  -6.2511  -1.5811   0.4512
 0SM  H82C  H  HCH3  0   0.290  -6.0461  -2.7644   1.7537
 0SM  H83C  H  HCH3  0   0.293  -5.7254  -3.2370   0.0732
 0SM  H121  H  HCH2  0   0.251  -1.9672   0.4833   0.8503
 0SM  H122  H  HCH2  0   0.268  -1.9239   0.5947  -0.8914
 0SM  HBQ   H  HNH1  0   0.396  -4.1871   0.8104   0.7944
 0SM  H131  H  HCH2  0   0.222  -0.2909   2.4760  -0.7574
 0SM  H132  H  HCH2  0   0.221  -0.3357   2.4087   0.9901
 0SM  H141  H  HCH2  0   0.211   0.5405   0.0712   0.9333
 0SM  H142  H  HCH2  0   0.210   0.5539   0.1102  -0.8159
 0SM  H151  H  HCH2  0   0.208   2.1860   2.0024  -0.7679
 0SM  H152  H  HCH2  0   0.208   2.1734   1.9764   0.9810
 0SM  H161  H  HCH2  0   0.207   3.0610  -0.3608   0.9603
 0SM  H162  H  HCH2  0   0.206   3.0531  -0.3542  -0.7892
 0SM  H171  H  HCH2  0   0.206   4.6759   1.5497  -0.7941
 0SM  H172  H  HCH2  0   0.206   4.6858   1.5499   0.9550
 0SM  H181  H  HCH2  0   0.206   5.5826  -0.7860   0.9550
 0SM  H182  H  HCH2  0   0.206   5.5585  -0.7989  -0.7943
 0SM  H191  H  HCH2  0   0.206   7.1714   1.1147  -0.8339
 0SM  H192  H  HCH2  0   0.206   7.1973   1.1315   0.9149
 0SM  H201  H  HCH2  0   0.206   8.1042  -1.2016   0.9271
 0SM  H202  H  HCH2  0   0.206   8.0685  -1.2270  -0.8219
 0SM  H211  H  HCH2  0   0.206   9.6713   0.6956  -0.8849
 0SM  H212  H  HCH2  0   0.206   9.7079   0.7234   0.8637
 0SM  H221  H  HCH2  0   0.206  10.6250  -1.6067   0.8833
 0SM  H222  H  HCH2  0   0.206  10.5835  -1.6388  -0.8655
 0SM  H231  H  HCH2  0   0.206  12.1761   0.2927  -0.9403
 0SM  H232  H  HCH2  0   0.206  12.2179   0.3262   0.8082
 0SM  H241  H  HCH2  0   0.206  13.1448  -2.0011   0.8308
 0SM  H242  H  HCH2  0   0.206  13.1029  -2.0345  -0.9180
 0SM  H251  H  HCH2  0   0.206  14.6862  -0.0946  -0.9937
 0SM  H252  H  HCH2  0   0.206  14.7279  -0.0608   0.7548
 0SM  H261  H  HCH2  0   0.205  15.6645  -2.3849   0.7770
 0SM  H262  H  HCH2  0   0.205  15.6241  -2.4174  -0.9718
 0SM  H271  H  HCH2  0   0.210  17.2007  -0.4741  -1.0442
 0SM  H272  H  HCH2  0   0.210  17.2406  -0.4411   0.7030
 0SM  H281  H  HCH3  0   0.215  18.2146  -2.7626   0.7299
 0SM  H282  H  HCH3  0   0.216  18.1776  -2.7926  -1.0304
 0SM  H283  H  HCH3  0   0.225  19.2299  -1.6569  -0.1909
 0SM  H2    H  HOH1  0   0.457  -6.7085   0.3975   2.4560
 0SM  H1P   H  HOH1  0   0.496  -7.7412   0.9606  -3.5948

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
 0SM  C1   O3P   single  1.433  0.020  1.433
 0SM  C1   CBV   single  1.520  0.020  1.520
 0SM  C3   CBU   single  1.520  0.020  1.520
 0SM  C4   C5    single  1.507  0.020  1.507
 0SM  C4   O4P   single  1.423  0.020  1.423
 0SM  C5   N     single  1.509  0.020  1.509
 0SM  C6   N     single  1.489  0.020  1.489
 0SM  C7   N     single  1.493  0.020  1.493
 0SM  C8   N     single  1.493  0.020  1.493
 0SM  C11  C12   single  1.514  0.020  1.514
 0SM  C11  O11   double  1.224  0.020  1.224
 0SM  C11  NBQ   single  1.345  0.020  1.345
 0SM  C12  C13   single  1.522  0.020  1.522
 0SM  C13  C14   single  1.523  0.020  1.523
 0SM  C14  C15   single  1.523  0.020  1.523
 0SM  C15  C16   single  1.523  0.020  1.523
 0SM  C16  C17   single  1.524  0.020  1.524
 0SM  C17  C18   single  1.523  0.020  1.523
 0SM  C18  C19   single  1.524  0.020  1.524
 0SM  C19  C20   single  1.523  0.020  1.523
 0SM  C20  C21   single  1.524  0.020  1.524
 0SM  C21  C22   single  1.523  0.020  1.523
 0SM  C22  C23   single  1.524  0.020  1.524
 0SM  C23  C24   single  1.523  0.020  1.523
 0SM  C24  C25   single  1.524  0.020  1.524
 0SM  C25  C26   single  1.523  0.020  1.523
 0SM  C26  C27   single  1.524  0.020  1.524
 0SM  C27  C28   single  1.522  0.020  1.522
 0SM  O2   CBU   single  1.416  0.020  1.416
 0SM  O1P  P     single  1.598  0.020  1.598
 0SM  O2P  P     double  1.474  0.020  1.474
 0SM  O3P  P     single  1.585  0.020  1.585
 0SM  O4P  P     single  1.603  0.020  1.603
 0SM  NBQ  CBV   single  1.444  0.020  1.444
 0SM  CBV  CBU   single  1.532  0.020  1.532
 0SM  C1   H11C  single  0.970  0.020  1.090
 0SM  C1   H12C  single  0.970  0.020  1.090
 0SM  CBV  HBV   single  0.970  0.020  1.090
 0SM  C3   H31C  single  0.970  0.020  1.090
 0SM  C3   H32C  single  0.970  0.020  1.090
 0SM  C3   H33C  single  0.970  0.020  1.090
 0SM  CBU  HBU   single  0.970  0.020  1.090
 0SM  C4   H41C  single  0.970  0.020  1.090
 0SM  C4   H42C  single  0.970  0.020  1.090
 0SM  C5   H51C  single  0.970  0.020  1.090
 0SM  C5   H52C  single  0.970  0.020  1.090
 0SM  C6   H61C  single  0.970  0.020  1.090
 0SM  C6   H62C  single  0.970  0.020  1.090
 0SM  C6   H63C  single  0.970  0.020  1.090
 0SM  C7   H71C  single  0.970  0.020  1.090
 0SM  C7   H72C  single  0.970  0.020  1.090
 0SM  C7   H73C  single  0.970  0.020  1.090
 0SM  C8   H81C  single  0.970  0.020  1.090
 0SM  C8   H82C  single  0.970  0.020  1.090
 0SM  C8   H83C  single  0.970  0.020  1.090
 0SM  C12  H121  single  0.970  0.020  1.090
 0SM  C12  H122  single  0.970  0.020  1.090
 0SM  NBQ  HBQ   single  0.860  0.020  1.020
 0SM  C13  H131  single  0.970  0.020  1.090
 0SM  C13  H132  single  0.970  0.020  1.090
 0SM  C14  H141  single  0.970  0.020  1.090
 0SM  C14  H142  single  0.970  0.020  1.090
 0SM  C15  H151  single  0.970  0.020  1.090
 0SM  C15  H152  single  0.970  0.020  1.090
 0SM  C16  H161  single  0.970  0.020  1.090
 0SM  C16  H162  single  0.970  0.020  1.090
 0SM  C17  H171  single  0.970  0.020  1.090
 0SM  C17  H172  single  0.970  0.020  1.090
 0SM  C18  H181  single  0.970  0.020  1.090
 0SM  C18  H182  single  0.970  0.020  1.090
 0SM  C19  H191  single  0.970  0.020  1.090
 0SM  C19  H192  single  0.970  0.020  1.090
 0SM  C20  H201  single  0.970  0.020  1.090
 0SM  C20  H202  single  0.970  0.020  1.090
 0SM  C21  H211  single  0.970  0.020  1.090
 0SM  C21  H212  single  0.970  0.020  1.090
 0SM  C22  H221  single  0.970  0.020  1.090
 0SM  C22  H222  single  0.970  0.020  1.090
 0SM  C23  H231  single  0.970  0.020  1.090
 0SM  C23  H232  single  0.970  0.020  1.090
 0SM  C24  H241  single  0.970  0.020  1.090
 0SM  C24  H242  single  0.970  0.020  1.090
 0SM  C25  H251  single  0.970  0.020  1.090
 0SM  C25  H252  single  0.970  0.020  1.090
 0SM  C26  H261  single  0.970  0.020  1.090
 0SM  C26  H262  single  0.970  0.020  1.090
 0SM  C27  H271  single  0.970  0.020  1.090
 0SM  C27  H272  single  0.970  0.020  1.090
 0SM  C28  H281  single  0.970  0.020  1.090
 0SM  C28  H282  single  0.970  0.020  1.090
 0SM  C28  H283  single  0.970  0.020  1.090
 0SM  O2   H2    single  0.850  0.020  0.980
 0SM  O1P  H1P   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
 0SM  H12C  C1   H11C  107.58  3.000
 0SM  H12C  C1   CBV   109.33  3.000
 0SM  H11C  C1   CBV   109.81  3.000
 0SM  H12C  C1   O3P   111.78  3.000
 0SM  H11C  C1   O3P   106.88  3.000
 0SM  CBV   C1   O3P   111.35  3.000
 0SM  H33C  C3   H32C  108.13  3.000
 0SM  H33C  C3   H31C  108.28  3.000
 0SM  H32C  C3   H31C  107.23  3.000
 0SM  H33C  C3   CBU   111.73  3.000
 0SM  H32C  C3   CBU   110.66  3.000
 0SM  H31C  C3   CBU   110.65  3.000
 0SM  H42C  C4   H41C  107.26  3.000
 0SM  H42C  C4   O4P   111.53  3.000
 0SM  H41C  C4   O4P   110.06  3.000
 0SM  H42C  C4   C5    110.95  3.000
 0SM  H41C  C4   C5    106.04  3.000
 0SM  O4P   C4   C5    110.79  3.000
 0SM  H52C  C5   H51C  107.92  3.000
 0SM  H52C  C5   N     106.83  3.000
 0SM  H51C  C5   N     106.82  3.000
 0SM  H52C  C5   C4    111.38  3.000
 0SM  H51C  C5   C4    106.57  3.000
 0SM  N     C5   C4    116.93  3.000
 0SM  H63C  C6   H62C  109.16  3.000
 0SM  H63C  C6   H61C  110.08  3.000
 0SM  H62C  C6   H61C  109.38  3.000
 0SM  H63C  C6   N     110.15  3.000
 0SM  H62C  C6   N     108.47  3.000
 0SM  H61C  C6   N     109.58  3.000
 0SM  H73C  C7   H72C  109.78  3.000
 0SM  H73C  C7   H71C  109.81  3.000
 0SM  H72C  C7   H71C  109.73  3.000
 0SM  H73C  C7   N     109.20  3.000
 0SM  H72C  C7   N     109.13  3.000
 0SM  H71C  C7   N     109.18  3.000
 0SM  H83C  C8   H82C  109.51  3.000
 0SM  H83C  C8   H81C  110.10  3.000
 0SM  H82C  C8   H81C  109.47  3.000
 0SM  H83C  C8   N     108.92  3.000
 0SM  H82C  C8   N     108.44  3.000
 0SM  H81C  C8   N     110.37  3.000
 0SM  NBQ   C11  O11   122.60  3.000
 0SM  NBQ   C11  C12   114.70  3.000
 0SM  O11   C11  C12   122.70  3.000
 0SM  H122  C12  H121  105.72  3.000
 0SM  H122  C12  C13   109.57  3.000
 0SM  H121  C12  C13   110.36  3.000
 0SM  H122  C12  C11   107.41  3.000
 0SM  H121  C12  C11   109.93  3.000
 0SM  C13   C12  C11   113.51  3.000
 0SM  H132  C13  H131  106.28  3.000
 0SM  H132  C13  C14   109.42  3.000
 0SM  H131  C13  C14   109.41  3.000
 0SM  H132  C13  C12   109.72  3.000
 0SM  H131  C13  C12   109.58  3.000
 0SM  C14   C13  C12   112.26  3.000
 0SM  H142  C14  H141  105.97  3.000
 0SM  H142  C14  C15   109.30  3.000
 0SM  H141  C14  C15   109.45  3.000
 0SM  H142  C14  C13   109.49  3.000
 0SM  H141  C14  C13   109.62  3.000
 0SM  C15   C14  C13   112.79  3.000
 0SM  H152  C15  H151  105.91  3.000
 0SM  H152  C15  C16   109.38  3.000
 0SM  H151  C15  C16   109.32  3.000
 0SM  H152  C15  C14   109.37  3.000
 0SM  H151  C15  C14   109.20  3.000
 0SM  C16   C15  C14   113.38  3.000
 0SM  H162  C16  H161  105.93  3.000
 0SM  H162  C16  C17   109.28  3.000
 0SM  H161  C16  C17   109.43  3.000
 0SM  H162  C16  C15   109.39  3.000
 0SM  H161  C16  C15   109.42  3.000
 0SM  C17   C16  C15   113.13  3.000
 0SM  H172  C17  H171  105.89  3.000
 0SM  H172  C17  C18   109.36  3.000
 0SM  H171  C17  C18   109.30  3.000
 0SM  H172  C17  C16   109.34  3.000
 0SM  H171  C17  C16   109.24  3.000
 0SM  C18   C17  C16   113.45  3.000
 0SM  H182  C18  H181  105.92  3.000
 0SM  H182  C18  C19   109.29  3.000
 0SM  H181  C18  C19   109.42  3.000
 0SM  H182  C18  C17   109.38  3.000
 0SM  H181  C18  C17   109.41  3.000
 0SM  C19   C18  C17   113.15  3.000
 0SM  H192  C19  H191  105.89  3.000
 0SM  H192  C19  C20   109.34  3.000
 0SM  H191  C19  C20   109.29  3.000
 0SM  H192  C19  C18   109.32  3.000
 0SM  H191  C19  C18   109.27  3.000
 0SM  C20   C19  C18   113.46  3.000
 0SM  H202  C20  H201  105.93  3.000
 0SM  H202  C20  C21   109.31  3.000
 0SM  H201  C20  C21   109.41  3.000
 0SM  H202  C20  C19   109.38  3.000
 0SM  H201  C20  C19   109.40  3.000
 0SM  C21   C20  C19   113.15  3.000
 0SM  H212  C21  H211  105.89  3.000
 0SM  H212  C21  C22   109.32  3.000
 0SM  H211  C21  C22   109.29  3.000
 0SM  H212  C21  C20   109.30  3.000
 0SM  H211  C21  C20   109.29  3.000
 0SM  C22   C21  C20   113.46  3.000
 0SM  H222  C22  H221  105.93  3.000
 0SM  H222  C22  C23   109.33  3.000
 0SM  H221  C22  C23   109.40  3.000
 0SM  H222  C22  C21   109.38  3.000
 0SM  H221  C22  C21   109.39  3.000
 0SM  C23   C22  C21   113.15  3.000
 0SM  H232  C23  H231  105.90  3.000
 0SM  H232  C23  C24   109.31  3.000
 0SM  H231  C23  C24   109.30  3.000
 0SM  H232  C23  C22   109.29  3.000
 0SM  H231  C23  C22   109.31  3.000
 0SM  C24   C23  C22   113.45  3.000
 0SM  H242  C24  H241  105.94  3.000
 0SM  H242  C24  C25   109.35  3.000
 0SM  H241  C24  C25   109.38  3.000
 0SM  H242  C24  C23   109.38  3.000
 0SM  H241  C24  C23   109.38  3.000
 0SM  C25   C24  C23   113.16  3.000
 0SM  H252  C25  H251  105.91  3.000
 0SM  H252  C25  C26   109.32  3.000
 0SM  H251  C25  C26   109.32  3.000
 0SM  H252  C25  C24   109.28  3.000
 0SM  H251  C25  C24   109.33  3.000
 0SM  C26   C25  C24   113.41  3.000
 0SM  H262  C26  H261  105.92  3.000
 0SM  H262  C26  C27   109.28  3.000
 0SM  H261  C26  C27   109.31  3.000
 0SM  H262  C26  C25   109.40  3.000
 0SM  H261  C26  C25   109.39  3.000
 0SM  C27   C26  C25   113.28  3.000
 0SM  H272  C27  H271  105.95  3.000
 0SM  H272  C27  C28   109.65  3.000
 0SM  H271  C27  C28   109.64  3.000
 0SM  H272  C27  C26   109.23  3.000
 0SM  H271  C27  C26   109.26  3.000
 0SM  C28   C27  C26   112.88  3.000
 0SM  H283  C28  H282  107.63  3.000
 0SM  H283  C28  H281  107.61  3.000
 0SM  H282  C28  H281  107.53  3.000
 0SM  H283  C28  C27   111.67  3.000
 0SM  H282  C28  C27   111.11  3.000
 0SM  H281  C28  C27   111.10  3.000
 0SM  C8    N    C7    108.07  3.000
 0SM  C8    N    C6    109.43  3.000
 0SM  C7    N    C6    108.73  3.000
 0SM  C8    N    C5    111.45  3.000
 0SM  C7    N    C5    107.15  3.000
 0SM  C6    N    C5    111.88  3.000
 0SM  H2    O2   CBU   108.28  3.000
 0SM  H1P   O1P  P     116.01  3.000
 0SM  P     O3P  C1    121.33  3.000
 0SM  HBQ   NBQ  CBV   116.95  3.000
 0SM  HBQ   NBQ  C11   118.90  3.000
 0SM  CBV   NBQ  C11   123.90  3.000
 0SM  P     O4P  C4    120.09  3.000
 0SM  HBV   CBV  CBU   106.83  3.000
 0SM  HBV   CBV  NBQ   108.60  3.000
 0SM  CBU   CBV  NBQ   109.70  3.000
 0SM  HBV   CBV  C1    104.76  3.000
 0SM  CBU   CBV  C1    114.30  3.000
 0SM  NBQ   CBV  C1    112.25  3.000
 0SM  O4P   P    O3P    97.00  3.000
 0SM  O4P   P    O2P   116.47  3.000
 0SM  O3P   P    O2P   118.96  3.000
 0SM  O4P   P    O1P   106.61  3.000
 0SM  O3P   P    O1P   107.31  3.000
 0SM  O2P   P    O1P   109.28  3.000
 0SM  HBU   CBU  CBV   107.21  3.000
 0SM  HBU   CBU  O2    110.26  3.000
 0SM  CBV   CBU  O2    107.96  3.000
 0SM  HBU   CBU  C3    108.53  3.000
 0SM  CBV   CBU  C3    111.41  3.000
 0SM  O2    CBU  C3    111.39  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
 0SM  CONST_01  CBV   NBQ  C11  C12   180.00   0.0  0
 0SM  CONST_02  CBV   NBQ  C11  O11     0.00   0.0  0
 0SM  CONST_03  HBQ   NBQ  C11  C12     0.00   0.0  0
 0SM  Var_01    O1P   P    O3P  C1     86.66  30.0  3
 0SM  Var_02    C6    N    C5   C4     40.91  30.0  3
 0SM  Var_03    C14   C13  C12  C11  -179.49  30.0  3
 0SM  Var_04    C15   C14  C13  C12   178.37  30.0  3
 0SM  Var_05    O11   C11  C12  C13    26.57  30.0  1
 0SM  Var_06    C16   C15  C14  C13   179.82  30.0  3
 0SM  Var_07    C17   C16  C15  C14   178.85  30.0  3
 0SM  Var_08    C18   C17  C16  C15   179.94  30.0  3
 0SM  Var_09    C19   C18  C17  C16   179.21  30.0  3
 0SM  Var_10    C20   C19  C18  C17  -179.99  30.0  3
 0SM  Var_11    C21   C20  C19  C18   179.46  30.0  3
 0SM  Var_12    C22   C21  C20  C19   180.00  30.0  3
 0SM  Var_13    C23   C22  C21  C20   179.73  30.0  3
 0SM  Var_14    C24   C23  C22  C21   179.99  30.0  3
 0SM  Var_15    C25   C24  C23  C22   179.98  30.0  3
 0SM  Var_16    C26   C25  C24  C23   179.99  30.0  3
 0SM  Var_17    C27   C26  C25  C24  -179.93  30.0  3
 0SM  Var_18    C28   C27  C26  C25   179.97  30.0  3
 0SM  Var_19    O4P   C4   C5   N      63.55  30.0  1
 0SM  Var_20    H61C  C6   N    C5     52.92  30.0  3
 0SM  Var_21    H71C  C7   N    C5     57.06  30.0  3
 0SM  Var_22    H81C  C8   N    C5     66.67  30.0  3
 0SM  Var_23    H281  C28  C27  C26   -59.67  30.0  3
 0SM  Var_24    H11C  C1   O3P  P    -126.03  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
 0SM  chir_01  CBV  C1   NBQ  CBU  positiv
 0SM  chir_03  CBU  C3   O2   CBV  positiv
 0SM  chir_04  P    O2P  O3P  O4P  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
 0SM  plan-1  C11  0.020
 0SM  plan-1  C12  0.020
 0SM  plan-1  O11  0.020
 0SM  plan-1  NBQ  0.020
 0SM  plan-1  CBV  0.020
 0SM  plan-1  HBQ  0.020

