# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 22:19:21 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  93  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 OK
;

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  -0.138   -6.1498   2.0616  -0.7496
 0SM  C3    C  CH3    0  -0.698   -4.8168   2.8335   2.8340
 0SM  C4    C  CH2    0  -0.182   -8.3299  -2.2746  -1.8276
 0SM  C5    C  CH2    0  -0.341   -8.4379  -3.2136  -0.6478
 0SM  C6    C  CH3    0  -0.568   -9.8829  -1.6367   0.6023
 0SM  C7    C  CH3    0  -0.548   -9.1584  -3.7214   1.5987
 0SM  C8    C  CH3    0  -0.565   -7.5694  -1.9293   1.2935
 0SM  C11   C  C      0   0.565   -2.7524   2.0153   0.0568
 0SM  C12   C  CH2    0  -0.581   -1.6731   0.9634  -0.0953
 0SM  C13   C  CH2    0  -0.414   -0.3218   1.4108   0.4462
 0SM  C14   C  CH2    0  -0.415    0.7934   0.4239   0.1255
 0SM  C15   C  CH2    0  -0.413    2.1478   0.8766   0.6582
 0SM  C16   C  CH2    0  -0.412    3.3061   0.0110   0.1787
 0SM  C17   C  CH2    0  -0.413    4.6605   0.4744   0.7012
 0SM  C18   C  CH2    0  -0.412    5.8301  -0.2978   0.1043
 0SM  C19   C  CH2    0  -0.412    7.1887   0.1715   0.6094
 0SM  C20   C  CH2    0  -0.412    8.3550  -0.5556  -0.0473
 0SM  C21   C  CH2    0  -0.412    9.7186  -0.0839   0.4417
 0SM  C22   C  CH2    0  -0.412   10.8788  -0.7957  -0.2420
 0SM  C23   C  CH2    0  -0.412   12.2467  -0.3253   0.2360
 0SM  C24   C  CH2    0  -0.412   13.4012  -1.0324  -0.4623
 0SM  C25   C  CH2    0  -0.412   14.7727  -0.5643   0.0078
 0SM  C26   C  CH2    0  -0.407   15.9226  -1.2723  -0.6970
 0SM  C27   C  CH2    0  -0.418   17.2970  -0.8071  -0.2319
 0SM  C28   C  CH3    0  -0.663   18.4365  -1.5219  -0.9446
 0SM  N     N  NT     1  -0.377   -8.7568  -2.6052   0.6950
 0SM  O2    O  OH1    0  -0.658   -6.1250   0.9416   2.0712
 0SM  O11   O  O      0  -0.504   -2.5082   3.2112  -0.0348
 0SM  O1P   O  OP    -1  -0.779   -6.5602   0.4279  -3.3808
 0SM  O2P   O  O      0  -0.790   -8.7442   0.6394  -1.9855
 0SM  O3P   O  O2     0  -0.604   -6.4428   0.6818  -0.8318
 0SM  NBQ   N  NH1    0  -0.632   -3.9902   1.5315   0.2657
 0SM  O4P   O  O2     0  -0.611   -7.2158  -1.4204  -1.7310
 0SM  CBV   C  CH1    0  -0.146   -5.1747   2.3492   0.3844
 0SM  P     P  P      0   1.359   -7.3238   0.1763  -2.1199
 0SM  CBU   C  CH1    0   0.060   -5.7752   2.2795   1.7895
 0SM  H11C  H  HCH2   0   0.219   -5.6930   2.4107  -1.6822
 0SM  H12C  H  HCH2   0   0.213   -7.0604   2.6518  -0.5924
 0SM  HBV   H  HCH1   0   0.268   -4.8681   3.3868   0.2389
 0SM  H31C  H  HCH3   0   0.228   -4.5133   3.8518   2.5892
 0SM  H32C  H  HCH3   0   0.237   -5.2928   2.8609   3.8164
 0SM  H33C  H  HCH3   0   0.227   -3.9194   2.2187   2.9128
 0SM  HBU   H  HCH1   0   0.201   -6.6695   2.9206   1.7750
 0SM  H41C  H  HCH2   0   0.257   -8.2241  -2.9298  -2.6982
 0SM  H42C  H  HCH2   0   0.242   -9.2595  -1.7199  -1.9673
 0SM  H51C  H  HCH2   0   0.302   -9.2444  -3.9144  -0.8654
 0SM  H52C  H  HCH2   0   0.302   -7.5220  -3.7905  -0.5186
 0SM  H61C  H  HCH3   0   0.293  -10.7347  -2.1207   0.1315
 0SM  H62C  H  HCH3   0   0.296  -10.1513  -1.3236   1.6076
 0SM  H63C  H  HCH3   0   0.294   -9.5820  -0.7673   0.0236
 0SM  H71C  H  HCH3   0   0.295   -8.3616  -4.4600   1.6336
 0SM  H72C  H  HCH3   0   0.293   -9.3336  -3.3269   2.5959
 0SM  H73C  H  HCH3   0   0.294  -10.0687  -4.1808   1.2227
 0SM  H81C  H  HCH3   0   0.321   -7.2900  -1.0566   0.7176
 0SM  H82C  H  HCH3   0   0.279   -7.8264  -1.6258   2.3048
 0SM  H83C  H  HCH3   0   0.283   -6.7427  -2.6339   1.3240
 0SM  H121  H  HCH2   0   0.248   -1.9810   0.0264   0.3756
 0SM  H122  H  HCH2   0   0.265   -1.5841   0.7485  -1.1662
 0SM  HBQ   H  HNH1   0   0.393   -4.1108   0.5337   0.3347
 0SM  H131  H  HCH2   0   0.222   -0.0654   2.3847   0.0238
 0SM  H132  H  HCH2   0   0.220   -0.3900   1.5522   1.5293
 0SM  H141  H  HCH2   0   0.212    0.5494  -0.5646   0.5287
 0SM  H142  H  HCH2   0   0.209    0.8575   0.3012  -0.9613
 0SM  H151  H  HCH2   0   0.207    2.3257   1.9121   0.3466
 0SM  H152  H  HCH2   0   0.209    2.1251   0.8908   1.7532
 0SM  H161  H  HCH2   0   0.208    3.1375  -1.0311   0.4712
 0SM  H162  H  HCH2   0   0.205    3.3232   0.0179  -0.9170
 0SM  H171  H  HCH2   0   0.206    4.7847   1.5406   0.4802
 0SM  H172  H  HCH2   0   0.207    4.6819   0.3886   1.7931
 0SM  H181  H  HCH2   0   0.207    5.7121  -1.3662   0.3162
 0SM  H182  H  HCH2   0   0.205    5.7995  -0.2026  -0.9871
 0SM  H191  H  HCH2   0   0.206    7.2878   1.2482   0.4314
 0SM  H192  H  HCH2   0   0.207    7.2410   0.0397   1.6959
 0SM  H201  H  HCH2   0   0.206    8.2589  -1.6327   0.1290
 0SM  H202  H  HCH2   0   0.206    8.2951  -0.4225  -1.1335
 0SM  H211  H  HCH2   0   0.206    9.8086   0.9958   0.2781
 0SM  H212  H  HCH2   0   0.206    9.7886  -0.2312   1.5253
 0SM  H221  H  HCH2   0   0.206   10.7893  -1.8755  -0.0784
 0SM  H222  H  HCH2   0   0.206   10.8041  -0.6488  -1.3254
 0SM  H231  H  HCH2   0   0.206   12.3343   0.7556   0.0784
 0SM  H232  H  HCH2   0   0.206   12.3270  -0.4795   1.3179
 0SM  H241  H  HCH2   0   0.206   13.3133  -2.1131  -0.3038
 0SM  H242  H  HCH2   0   0.206   13.3177  -0.8795  -1.5442
 0SM  H251  H  HCH2   0   0.206   14.8608   0.5166  -0.1491
 0SM  H252  H  HCH2   0   0.206   14.8587  -0.7197   1.0891
 0SM  H261  H  HCH2   0   0.205   15.8341  -2.3532  -0.5397
 0SM  H262  H  HCH2   0   0.205   15.8352  -1.1179  -1.7785
 0SM  H271  H  HCH2   0   0.210   17.3851   0.2725  -0.3894
 0SM  H272  H  HCH2   0   0.210   17.3845  -0.9624   0.8480
 0SM  H281  H  HCH3   0   0.215   18.3913  -2.5998  -0.7770
 0SM  H282  H  HCH3   0   0.216   18.3922  -1.3566  -2.0229
 0SM  H283  H  HCH3   0   0.226   19.4098  -1.1742  -0.5968
 0SM  H2    H  HOH1   0   0.449   -6.4599   0.9049   2.9723

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  1.413  0.020  1.413
 0SM  C1   CBV   single  1.523  0.020  1.523
 0SM  C3   CBU   single  1.522  0.020  1.522
 0SM  C4   C5    single  1.512  0.020  1.512
 0SM  C4   O4P   single  1.407  0.020  1.407
 0SM  C5   N     single  1.508  0.020  1.508
 0SM  C6   N     single  1.488  0.020  1.488
 0SM  C7   N     single  1.491  0.020  1.491
 0SM  C8   N     single  1.492  0.020  1.492
 0SM  C11  C12   single  1.515  0.020  1.515
 0SM  C11  O11   double  1.224  0.020  1.224
 0SM  C11  NBQ   single  1.345  0.020  1.345
 0SM  C12  C13   single  1.523  0.020  1.523
 0SM  C13  C14   single  1.523  0.020  1.523
 0SM  C14  C15   single  1.524  0.020  1.524
 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  1.523  0.020  1.523
 0SM  C21  C22   single  1.523  0.020  1.523
 0SM  C22  C23   single  1.523  0.020  1.523
 0SM  C23  C24   single  1.523  0.020  1.523
 0SM  C24  C25   single  1.523  0.020  1.523
 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  1.411  0.020  1.411
 0SM  O1P  P     deloc   1.495  0.020  1.495
 0SM  O2P  P     deloc   1.500  0.020  1.500
 0SM  O3P  P     single  1.640  0.020  1.640
 0SM  O4P  P     single  1.647  0.020  1.647
 0SM  NBQ  CBV   single  1.444  0.020  1.444
 0SM  CBV  CBU   single  1.530  0.020  1.530
 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

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  107.27  3.000
 0SM  H12C  C1   CBV   108.87  3.000
 0SM  H11C  C1   CBV   107.86  3.000
 0SM  H12C  C1   O3P   111.21  3.000
 0SM  H11C  C1   O3P   110.37  3.000
 0SM  CBV   C1   O3P   111.13  3.000
 0SM  H33C  C3   H32C  107.93  3.000
 0SM  H33C  C3   H31C  108.28  3.000
 0SM  H32C  C3   H31C  107.45  3.000
 0SM  H33C  C3   CBU   111.25  3.000
 0SM  H32C  C3   CBU   110.61  3.000
 0SM  H31C  C3   CBU   111.16  3.000
 0SM  H42C  C4   H41C  106.54  3.000
 0SM  H42C  C4   O4P   112.00  3.000
 0SM  H41C  C4   O4P   109.96  3.000
 0SM  H42C  C4   C5    110.78  3.000
 0SM  H41C  C4   C5    104.82  3.000
 0SM  O4P   C4   C5    112.33  3.000
 0SM  H52C  C5   H51C  107.75  3.000
 0SM  H52C  C5   N     106.59  3.000
 0SM  H51C  C5   N     106.29  3.000
 0SM  H52C  C5   C4    111.18  3.000
 0SM  H51C  C5   C4    107.23  3.000
 0SM  N     C5   C4    117.35  3.000
 0SM  H63C  C6   H62C  109.30  3.000
 0SM  H63C  C6   H61C  110.04  3.000
 0SM  H62C  C6   H61C  109.60  3.000
 0SM  H63C  C6   N     110.13  3.000
 0SM  H62C  C6   N     108.47  3.000
 0SM  H61C  C6   N     109.28  3.000
 0SM  H73C  C7   H72C  109.63  3.000
 0SM  H73C  C7   H71C  109.75  3.000
 0SM  H72C  C7   H71C  109.60  3.000
 0SM  H73C  C7   N     109.41  3.000
 0SM  H72C  C7   N     109.14  3.000
 0SM  H71C  C7   N     109.31  3.000
 0SM  H83C  C8   H82C  109.56  3.000
 0SM  H83C  C8   H81C  109.96  3.000
 0SM  H82C  C8   H81C  109.33  3.000
 0SM  H83C  C8   N     108.85  3.000
 0SM  H82C  C8   N     108.16  3.000
 0SM  H81C  C8   N     110.95  3.000
 0SM  NBQ   C11  O11   123.13  3.000
 0SM  NBQ   C11  C12   114.93  3.000
 0SM  O11   C11  C12   121.92  3.000
 0SM  H122  C12  H121  106.01  3.000
 0SM  H122  C12  C13   109.45  3.000
 0SM  H121  C12  C13   110.41  3.000
 0SM  H122  C12  C11   106.99  3.000
 0SM  H121  C12  C11   110.57  3.000
 0SM  C13   C12  C11   113.11  3.000
 0SM  H132  C13  H131  106.38  3.000
 0SM  H132  C13  C14   109.74  3.000
 0SM  H131  C13  C14   108.94  3.000
 0SM  H132  C13  C12   109.55  3.000
 0SM  H131  C13  C12   109.44  3.000
 0SM  C14   C13  C12   112.61  3.000
 0SM  H142  C14  H141  106.09  3.000
 0SM  H142  C14  C15   109.14  3.000
 0SM  H141  C14  C15   109.72  3.000
 0SM  H142  C14  C13   108.92  3.000
 0SM  H141  C14  C13   110.13  3.000
 0SM  C15   C14  C13   112.62  3.000
 0SM  H152  C15  H151  105.98  3.000
 0SM  H152  C15  C16   109.74  3.000
 0SM  H151  C15  C16   108.91  3.000
 0SM  H152  C15  C14   109.55  3.000
 0SM  H151  C15  C14   109.00  3.000
 0SM  C16   C15  C14   113.38  3.000
 0SM  H162  C16  H161  105.98  3.000
 0SM  H162  C16  C17   109.09  3.000
 0SM  H161  C16  C17   109.54  3.000
 0SM  H162  C16  C15   108.84  3.000
 0SM  H161  C16  C15   109.85  3.000
 0SM  C17   C16  C15   113.27  3.000
 0SM  H172  C17  H171  105.96  3.000
 0SM  H172  C17  C18   109.63  3.000
 0SM  H171  C17  C18   109.10  3.000
 0SM  H172  C17  C16   109.59  3.000
 0SM  H171  C17  C16   109.11  3.000
 0SM  C18   C17  C16   113.20  3.000
 0SM  H182  C18  H181  105.92  3.000
 0SM  H182  C18  C19   109.16  3.000
 0SM  H181  C18  C19   109.41  3.000
 0SM  H182  C18  C17   108.96  3.000
 0SM  H181  C18  C17   109.63  3.000
 0SM  C19   C18  C17   113.49  3.000
 0SM  H192  C19  H191  105.96  3.000
 0SM  H192  C19  C20   109.48  3.000
 0SM  H191  C19  C20   109.25  3.000
 0SM  H192  C19  C18   109.53  3.000
 0SM  H191  C19  C18   109.24  3.000
 0SM  C20   C19  C18   113.13  3.000
 0SM  H202  C20  H201  105.91  3.000
 0SM  H202  C20  C21   109.24  3.000
 0SM  H201  C20  C21   109.34  3.000
 0SM  H202  C20  C19   109.12  3.000
 0SM  H201  C20  C19   109.43  3.000
 0SM  C21   C20  C19   113.52  3.000
 0SM  H212  C21  H211  105.96  3.000
 0SM  H212  C21  C22   109.42  3.000
 0SM  H211  C21  C22   109.32  3.000
 0SM  H212  C21  C20   109.45  3.000
 0SM  H211  C21  C20   109.31  3.000
 0SM  C22   C21  C20   113.14  3.000
 0SM  H222  C22  H221  105.91  3.000
 0SM  H222  C22  C23   109.27  3.000
 0SM  H221  C22  C23   109.31  3.000
 0SM  H222  C22  C21   109.22  3.000
 0SM  H221  C22  C21   109.34  3.000
 0SM  C23   C22  C21   113.50  3.000
 0SM  H232  C23  H231  105.96  3.000
 0SM  H232  C23  C24   109.38  3.000
 0SM  H231  C23  C24   109.35  3.000
 0SM  H232  C23  C22   109.40  3.000
 0SM  H231  C23  C22   109.34  3.000
 0SM  C24   C23  C22   113.16  3.000
 0SM  H242  C24  H241  105.92  3.000
 0SM  H242  C24  C25   109.29  3.000
 0SM  H241  C24  C25   109.30  3.000
 0SM  H242  C24  C23   109.27  3.000
 0SM  H241  C24  C23   109.31  3.000
 0SM  C25   C24  C23   113.47  3.000
 0SM  H252  C25  H251  105.96  3.000
 0SM  H252  C25  C26   109.36  3.000
 0SM  H251  C25  C26   109.36  3.000
 0SM  H252  C25  C24   109.37  3.000
 0SM  H251  C25  C24   109.34  3.000
 0SM  C26   C25  C24   113.20  3.000
 0SM  H262  C26  H261  105.91  3.000
 0SM  H262  C26  C27   109.28  3.000
 0SM  H261  C26  C27   109.28  3.000
 0SM  H262  C26  C25   109.33  3.000
 0SM  H261  C26  C25   109.33  3.000
 0SM  C27   C26  C25   113.44  3.000
 0SM  H272  C27  H271  105.99  3.000
 0SM  H272  C27  C28   109.60  3.000
 0SM  H271  C27  C28   109.61  3.000
 0SM  H272  C27  C26   109.26  3.000
 0SM  H271  C27  C26   109.25  3.000
 0SM  C28   C27  C26   112.89  3.000
 0SM  H283  C28  H282  107.64  3.000
 0SM  H283  C28  H281  107.63  3.000
 0SM  H282  C28  H281  107.42  3.000
 0SM  H283  C28  C27   111.66  3.000
 0SM  H282  C28  C27   111.16  3.000
 0SM  H281  C28  C27   111.14  3.000
 0SM  C8    N    C7    108.08  3.000
 0SM  C8    N    C6    109.42  3.000
 0SM  C7    N    C6    108.73  3.000
 0SM  C8    N    C5    111.82  3.000
 0SM  C7    N    C5    107.13  3.000
 0SM  C6    N    C5    111.53  3.000
 0SM  H2    O2   CBU   108.03  3.000
 0SM  P     O3P  C1    117.26  3.000
 0SM  HBQ   NBQ  CBV   117.19  3.000
 0SM  HBQ   NBQ  C11   118.49  3.000
 0SM  CBV   NBQ  C11   124.32  3.000
 0SM  P     O4P  C4    121.36  3.000
 0SM  HBV   CBV  CBU   106.02  3.000
 0SM  HBV   CBV  NBQ   107.27  3.000
 0SM  CBU   CBV  NBQ   111.82  3.000
 0SM  HBV   CBV  C1    105.07  3.000
 0SM  CBU   CBV  C1    115.08  3.000
 0SM  NBQ   CBV  C1    110.92  3.000
 0SM  O4P   P    O3P    94.48  3.000
 0SM  O4P   P    O2P   109.89  3.000
 0SM  O3P   P    O2P   110.06  3.000
 0SM  O4P   P    O1P   109.19  3.000
 0SM  O3P   P    O1P   109.63  3.000
 0SM  O2P   P    O1P   120.47  3.000
 0SM  HBU   CBU  CBV   106.29  3.000
 0SM  HBU   CBU  O2    110.70  3.000
 0SM  CBV   CBU  O2    108.90  3.000
 0SM  HBU   CBU  C3    107.98  3.000
 0SM  CBV   CBU  C3    111.51  3.000
 0SM  O2    CBU  C3    111.35  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     63.39  30.0  3
 0SM  Var_02    C6    N    C5   C4     46.62  30.0  3
 0SM  Var_03    C14   C13  C12  C11  -172.49  30.0  3
 0SM  Var_04    C15   C14  C13  C12   179.56  30.0  3
 0SM  Var_05    O11   C11  C12  C13    34.29  30.0  2
 0SM  Var_06    C16   C15  C14  C13  -171.68  30.0  3
 0SM  Var_07    C17   C16  C15  C14   179.41  30.0  3
 0SM  Var_08    C18   C17  C16  C15  -173.84  30.0  3
 0SM  Var_09    C19   C18  C17  C16   179.30  30.0  3
 0SM  Var_10    C20   C19  C18  C17  -176.95  30.0  3
 0SM  Var_11    C21   C20  C19  C18   179.45  30.0  3
 0SM  Var_12    C22   C21  C20  C19  -178.77  30.0  3
 0SM  Var_13    C23   C22  C21  C20   179.71  30.0  3
 0SM  Var_14    C24   C23  C22  C21  -179.44  30.0  3
 0SM  Var_15    C25   C24  C23  C22   179.84  30.0  3
 0SM  Var_16    C26   C25  C24  C23  -179.83  30.0  3
 0SM  Var_17    C27   C26  C25  C24   179.94  30.0  3
 0SM  Var_18    C28   C27  C26  C25  -179.97  30.0  3
 0SM  Var_19    O4P   C4   C5   N      67.60  30.0  1
 0SM  Var_20    H61C  C6   N    C5     53.63  30.0  3
 0SM  Var_21    H71C  C7   N    C5     56.49  30.0  3
 0SM  Var_22    H81C  C8   N    C5     67.21  30.0  3
 0SM  Var_23    H281  C28  C27  C26   -59.80  30.0  3
 0SM  Var_24    H11C  C1   O3P  P     -52.64  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

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

