# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:12:02 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=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
 G9S  G9S  'S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate'  ligand  92  39  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G9S
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
 G9S  C1   C  CH2   0  -0.243   -1.6398   0.0489  -1.0865
 G9S  C2   C  C     0   0.575   -4.0515   0.2194  -0.7280
 G9S  C3   C  CH2   0  -0.636   -5.1467   0.2250   0.3179
 G9S  C4   C  CH2   0  -0.236   -6.4246   0.8630  -0.1989
 G9S  C5   C  C     0   0.518   -8.6092   1.4481   0.7319
 G9S  C6   C  CT    0  -0.162  -10.5722   0.0414   1.6307
 G9S  C7   C  CH2   0  -0.152  -11.3958   0.3045   0.3720
 G9S  C8   C  CH3   0  -0.645  -11.4854  -0.0715   2.8552
 G9S  C10  C  C     0   0.260    2.3898   0.3709  -0.2217
 G9S  C11  C  CH2   0  -0.538    3.7359   0.2854  -0.8910
 G9S  C12  C  CH2   0  -0.418    4.9122   0.2827   0.0744
 G9S  C13  C  CH2   0  -0.417    6.2394   0.1779  -0.6668
 G9S  C14  C  CH2   0  -0.414    7.4432   0.1672   0.2670
 G9S  C15  C  CH2   0  -0.412    8.7689   0.0494  -0.4742
 G9S  C16  C  CH2   0  -0.412    9.9793   0.0346   0.4512
 G9S  N2   N  NH1   0  -0.646   -2.8027   0.1817  -0.2366
 G9S  C19  C  CH2   0  -0.598   -0.3843   0.2950  -0.2639
 G9S  C20  C  CH3   0  -0.672   -9.7731  -1.2543   1.4767
 G9S  C21  C  CH2   0  -0.412   11.3016  -0.0904  -0.2952
 G9S  C22  C  CH2   0  -0.412   12.5161  -0.1076   0.6249
 G9S  C23  C  CH2   0  -0.412   13.8353  -0.2372  -0.1261
 G9S  C24  C  CH2   0  -0.412   15.0532  -0.2527   0.7897
 G9S  C25  C  CH2   0  -0.411   16.3698  -0.3852   0.0346
 G9S  C26  C  CH2   0  -0.411   17.5906  -0.3989   0.9466
 G9S  C27  C  CH2   0  -0.406   18.9045  -0.5355   0.1878
 G9S  C28  C  CH2   0  -0.419   20.1295  -0.5441   1.0946
 G9S  C29  C  CH3   0  -0.662   21.4330  -0.6911   0.3218
 G9S  C30  C  CH1   0  -0.034   -9.6085   1.2391   1.8717
 G9S  N3   N  NH1   0  -0.639   -7.4442   0.8077   0.8312
 G9S  O2   O  O     0  -0.497   -4.2884   0.2285  -1.9272
 G9S  O3   O  O     0  -0.384    2.2099   0.6084   0.9436
 G9S  O4   O  O     0  -0.499   -8.8949   2.1867  -0.2047
 G9S  O5   O  OH1   0  -0.661  -10.2936   2.4422   2.0872
 G9S  O6   O  O2    0  -0.588  -12.3491  -0.7564   0.2146
 G9S  O8   O  OH1   0  -0.732  -14.1539  -2.0520  -0.6584
 G9S  O9   O  O     0  -0.712  -14.1033   0.5059  -1.2564
 G9S  P1   P  P     0   1.455  -13.3380  -0.7351  -1.0346
 G9S  S1   S  S2    0   0.006    1.0499   0.0926  -1.3533
 G9S  O1   O  OH1   0  -0.744  -12.4607  -1.0565  -2.3327
 G9S  H1   H  HCH2  0   0.250   -1.6041  -0.9463  -1.5400
 G9S  H2   H  HCH2  0   0.256   -1.7017   0.7738  -1.8996
 G9S  H3   H  HCH2  0   0.288   -5.3360  -0.8165   0.6001
 G9S  H4   H  HCH2  0   0.276   -4.8081   0.7363   1.2220
 G9S  H5   H  HCH2  0   0.252   -6.2420   1.9042  -0.4691
 G9S  H6   H  HCH2  0   0.250   -6.7694   0.3484  -1.0974
 G9S  H7   H  HCH2  0   0.243  -11.9293   1.2553   0.4495
 G9S  H8   H  HCH2  0   0.246  -10.7513   0.3432  -0.5101
 G9S  H9   H  HCH3  0   0.236  -12.1330   0.7985   2.9637
 G9S  H10  H  HCH3  0   0.239  -12.1172  -0.9568   2.7926
 G9S  H11  H  HCH3  0   0.231  -10.8899  -0.1612   3.7660
 G9S  H12  H  HCH2  0   0.273    3.7544  -0.6079  -1.5229
 G9S  H13  H  HCH2  0   0.285    3.8104   1.1328  -1.5812
 G9S  H14  H  HCH2  0   0.229    4.9006   1.1940   0.6779
 G9S  H15  H  HCH2  0   0.228    4.8166  -0.5544   0.7714
 G9S  H16  H  HCH2  0   0.214    6.2461  -0.7327  -1.2760
 G9S  H17  H  HCH2  0   0.214    6.3331   1.0133  -1.3691
 G9S  H18  H  HCH2  0   0.209    7.4427   1.0810   0.8717
 G9S  H19  H  HCH2  0   0.209    7.3461  -0.6644   0.9737
 G9S  H20  H  HCH2  0   0.207    8.7656  -0.8640  -1.0799
 G9S  H21  H  HCH2  0   0.207    8.8648   0.8805  -1.1818
 G9S  H22  H  HCH2  0   0.207    9.9865   0.9495   1.0546
 G9S  H23  H  HCH2  0   0.207    9.8824  -0.7948   1.1608
 G9S  H24  H  HNH1  0   0.407   -2.6775   0.1070   0.7607
 G9S  H25  H  HCH2  0   0.293   -0.3871   1.3025   0.1520
 G9S  H26  H  HCH2  0   0.290   -0.3108  -0.4227   0.5540
 G9S  H27  H  HCH3  0   0.250  -10.4384  -2.1166   1.4556
 G9S  H28  H  HCH3  0   0.235   -9.1835  -1.2734   0.5589
 G9S  H29  H  HCH3  0   0.236   -9.0904  -1.3978   2.3180
 G9S  H30  H  HCH2  0   0.206   11.2922  -1.0051  -0.8990
 G9S  H31  H  HCH2  0   0.206   11.3978   0.7387  -1.0051
 G9S  H32  H  HCH2  0   0.206   12.5283   0.8081   1.2270
 G9S  H33  H  HCH2  0   0.206   12.4197  -0.9356   1.3362
 G9S  H34  H  HCH2  0   0.206   13.8225  -1.1541  -0.7266
 G9S  H35  H  HCH2  0   0.206   15.0680   0.6648   1.3890
 G9S  H36  H  HCH2  0   0.206   16.3544  -1.3034  -0.5636
 G9S  H37  H  HCH2  0   0.206   16.4628   0.4396  -0.6809
 G9S  H38  H  HCH2  0   0.206   17.6082   0.5206   1.5427
 G9S  H39  H  HCH2  0   0.205   18.8878  -1.4570  -0.4055
 G9S  H40  H  HCH2  0   0.210   20.1510   0.3796   1.6815
 G9S  H41  H  HCH2  0   0.210   20.0373  -1.3602   1.8178
 G9S  H42  H  HCH3  0   0.215   21.5620   0.1250  -0.3923
 G9S  H43  H  HCH3  0   0.225   22.2989  -0.6890   0.9849
 G9S  H44  H  HCH3  0   0.215   21.4517  -1.6257  -0.2425
 G9S  H45  H  HCH1  0   0.259   -9.0590   1.0094   2.7916
 G9S  H46  H  HNH1  0   0.408   -7.2791   0.2280   1.6386
 G9S  H47  H  HOH1  0   0.446  -10.3850   2.8859   1.2340
 G9S  H48  H  HOH1  0   0.504  -14.9152  -2.2157  -1.2312
 G9S  H49  H  HOH1  0   0.495  -11.9601  -1.8831  -2.3129
 G9S  H50  H  HCH2  0   0.206   13.9301   0.5892  -0.8393
 G9S  H51  H  HCH2  0   0.206   14.9587  -1.0785   1.5037
 G9S  H52  H  HCH2  0   0.206   17.4975  -1.2222   1.6637
 G9S  H53  H  HCH2  0   0.206   18.9957   0.2851  -0.5328

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
 G9S  O9   P1   double  1.475  0.020  1.475
 G9S  P1   O8   single  1.594  0.020  1.594
 G9S  P1   O6   single  1.593  0.020  1.593
 G9S  O6   C7   single  1.435  0.020  1.435
 G9S  C7   C6   single  1.527  0.020  1.527
 G9S  C20  C6   single  1.530  0.020  1.530
 G9S  C6   C8   single  1.532  0.020  1.532
 G9S  C6   C30  single  1.556  0.020  1.556
 G9S  C30  O5   single  1.401  0.020  1.401
 G9S  C30  C5   single  1.530  0.020  1.530
 G9S  O4   C5   double  1.227  0.020  1.227
 G9S  C5   N3   single  1.333  0.020  1.333
 G9S  N3   C4   single  1.450  0.020  1.450
 G9S  O2   C2   double  1.222  0.020  1.222
 G9S  C4   C3   single  1.519  0.020  1.519
 G9S  C2   C3   single  1.514  0.020  1.514
 G9S  C2   N2   single  1.343  0.020  1.343
 G9S  C1   N2   single  1.446  0.020  1.446
 G9S  C1   C19  single  1.521  0.020  1.521
 G9S  C19  S1   single  1.812  0.020  1.812
 G9S  O3   C10  double  1.203  0.020  1.203
 G9S  C10  S1   single  1.776  0.020  1.776
 G9S  C10  C11  single  1.506  0.020  1.506
 G9S  C14  C13  single  1.524  0.020  1.524
 G9S  C14  C15  single  1.523  0.020  1.523
 G9S  C11  C12  single  1.522  0.020  1.522
 G9S  C13  C12  single  1.524  0.020  1.524
 G9S  C15  C16  single  1.524  0.020  1.524
 G9S  C16  C21  single  1.524  0.020  1.524
 G9S  C21  C22  single  1.524  0.020  1.524
 G9S  C22  C23  single  1.523  0.020  1.523
 G9S  C24  C23  single  1.524  0.020  1.524
 G9S  C24  C25  single  1.524  0.020  1.524
 G9S  C26  C25  single  1.524  0.020  1.524
 G9S  C26  C27  single  1.523  0.020  1.523
 G9S  C28  C27  single  1.524  0.020  1.524
 G9S  C28  C29  single  1.522  0.020  1.522
 G9S  P1   O1   single  1.599  0.020  1.599
 G9S  C1   H1   single  0.970  0.020  1.090
 G9S  C1   H2   single  0.970  0.020  1.090
 G9S  C3   H3   single  0.970  0.020  1.090
 G9S  C3   H4   single  0.970  0.020  1.090
 G9S  C4   H5   single  0.970  0.020  1.090
 G9S  C4   H6   single  0.970  0.020  1.090
 G9S  C7   H7   single  0.970  0.020  1.090
 G9S  C7   H8   single  0.970  0.020  1.090
 G9S  C8   H9   single  0.970  0.020  1.090
 G9S  C8   H10  single  0.970  0.020  1.090
 G9S  C8   H11  single  0.970  0.020  1.090
 G9S  C11  H12  single  0.970  0.020  1.090
 G9S  C11  H13  single  0.970  0.020  1.090
 G9S  C12  H14  single  0.970  0.020  1.090
 G9S  C12  H15  single  0.970  0.020  1.090
 G9S  C13  H16  single  0.970  0.020  1.090
 G9S  C13  H17  single  0.970  0.020  1.090
 G9S  C14  H18  single  0.970  0.020  1.090
 G9S  C14  H19  single  0.970  0.020  1.090
 G9S  C15  H20  single  0.970  0.020  1.090
 G9S  C15  H21  single  0.970  0.020  1.090
 G9S  C16  H22  single  0.970  0.020  1.090
 G9S  C16  H23  single  0.970  0.020  1.090
 G9S  N2   H24  single  0.860  0.020  1.020
 G9S  C19  H25  single  0.970  0.020  1.090
 G9S  C19  H26  single  0.970  0.020  1.090
 G9S  C20  H27  single  0.970  0.020  1.090
 G9S  C20  H28  single  0.970  0.020  1.090
 G9S  C20  H29  single  0.970  0.020  1.090
 G9S  C21  H30  single  0.970  0.020  1.090
 G9S  C21  H31  single  0.970  0.020  1.090
 G9S  C22  H32  single  0.970  0.020  1.090
 G9S  C22  H33  single  0.970  0.020  1.090
 G9S  C23  H34  single  0.970  0.020  1.090
 G9S  C24  H35  single  0.970  0.020  1.090
 G9S  C25  H36  single  0.970  0.020  1.090
 G9S  C25  H37  single  0.970  0.020  1.090
 G9S  C26  H38  single  0.970  0.020  1.090
 G9S  C27  H39  single  0.970  0.020  1.090
 G9S  C28  H40  single  0.970  0.020  1.090
 G9S  C28  H41  single  0.970  0.020  1.090
 G9S  C29  H42  single  0.970  0.020  1.090
 G9S  C29  H43  single  0.970  0.020  1.090
 G9S  C29  H44  single  0.970  0.020  1.090
 G9S  C30  H45  single  0.970  0.020  1.090
 G9S  N3   H46  single  0.860  0.020  1.020
 G9S  O5   H47  single  0.850  0.020  0.980
 G9S  O8   H48  single  0.850  0.020  0.980
 G9S  O1   H49  single  0.850  0.020  0.980
 G9S  C23  H50  single  0.970  0.020  1.090
 G9S  C24  H51  single  0.970  0.020  1.090
 G9S  C26  H52  single  0.970  0.020  1.090
 G9S  C27  H53  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
 G9S  H2   C1   H1   107.29  3.000
 G9S  H2   C1   C19  110.02  3.000
 G9S  H1   C1   C19  110.15  3.000
 G9S  H2   C1   N2   109.34  3.000
 G9S  H1   C1   N2   110.69  3.000
 G9S  C19  C1   N2   109.33  3.000
 G9S  O2   C2   N2   122.65  3.000
 G9S  N2   C2   C3   114.83  3.000
 G9S  O2   C2   C3   122.51  3.000
 G9S  H4   C3   H3   106.57  3.000
 G9S  H4   C3   C4   110.22  3.000
 G9S  H3   C3   C4   109.97  3.000
 G9S  H4   C3   C2   110.44  3.000
 G9S  H3   C3   C2   107.42  3.000
 G9S  C4   C3   C2   112.03  3.000
 G9S  H6   C4   H5   107.39  3.000
 G9S  H6   C4   N3   110.17  3.000
 G9S  H5   C4   N3   109.26  3.000
 G9S  H6   C4   C3   110.35  3.000
 G9S  H5   C4   C3   110.14  3.000
 G9S  N3   C4   C3   109.50  3.000
 G9S  O4   C5   N3   123.35  3.000
 G9S  N3   C5   C30  116.72  3.000
 G9S  O4   C5   C30  119.93  3.000
 G9S  C30  C6   C20  110.12  3.000
 G9S  C30  C6   C8   107.59  3.000
 G9S  C20  C6   C8   109.23  3.000
 G9S  C30  C6   C7   109.21  3.000
 G9S  C8   C6   C7   110.49  3.000
 G9S  C20  C6   C7   110.16  3.000
 G9S  H8   C7   H7   108.32  3.000
 G9S  H8   C7   O6   109.23  3.000
 G9S  H7   C7   O6   109.07  3.000
 G9S  H8   C7   C6   110.68  3.000
 G9S  H7   C7   C6   110.77  3.000
 G9S  O6   C7   C6   108.74  3.000
 G9S  H11  C8   H10  107.31  3.000
 G9S  H11  C8   H9   107.85  3.000
 G9S  H10  C8   H9   108.05  3.000
 G9S  H11  C8   C6   110.35  3.000
 G9S  H10  C8   C6   111.09  3.000
 G9S  H9   C8   C6   112.02  3.000
 G9S  S1   C10  O3   122.38  3.000
 G9S  S1   C10  C11  112.48  3.000
 G9S  O3   C10  C11  125.14  3.000
 G9S  H13  C11  H12  105.46  3.000
 G9S  H13  C11  C12  110.40  3.000
 G9S  H12  C11  C12  110.60  3.000
 G9S  H13  C11  C10  107.27  3.000
 G9S  H12  C11  C10  108.55  3.000
 G9S  C12  C11  C10  114.15  3.000
 G9S  H15  C12  H14  106.58  3.000
 G9S  H15  C12  C13  109.48  3.000
 G9S  H14  C12  C13  109.58  3.000
 G9S  H15  C12  C11  109.77  3.000
 G9S  H14  C12  C11  109.91  3.000
 G9S  C13  C12  C11  111.39  3.000
 G9S  H17  C13  H16  106.07  3.000
 G9S  H17  C13  C14  109.31  3.000
 G9S  H16  C13  C14  109.28  3.000
 G9S  H17  C13  C12  109.51  3.000
 G9S  H16  C13  C12  109.45  3.000
 G9S  C14  C13  C12  112.99  3.000
 G9S  H19  C14  H18  106.08  3.000
 G9S  H19  C14  C15  109.41  3.000
 G9S  H18  C14  C15  109.47  3.000
 G9S  H19  C14  C13  109.31  3.000
 G9S  H18  C14  C13  109.39  3.000
 G9S  C15  C14  C13  112.95  3.000
 G9S  H21  C15  H20  106.00  3.000
 G9S  H21  C15  C16  109.27  3.000
 G9S  H20  C15  C16  109.27  3.000
 G9S  H21  C15  C14  109.37  3.000
 G9S  H20  C15  C14  109.31  3.000
 G9S  C16  C15  C14  113.36  3.000
 G9S  H23  C16  H22  106.02  3.000
 G9S  H23  C16  C21  109.39  3.000
 G9S  H22  C16  C21  109.42  3.000
 G9S  H23  C16  C15  109.29  3.000
 G9S  H22  C16  C15  109.36  3.000
 G9S  C21  C16  C15  113.12  3.000
 G9S  H24  N2   C2   118.67  3.000
 G9S  H24  N2   C1   118.34  3.000
 G9S  C2   N2   C1   122.37  3.000
 G9S  H26  C19  H25  108.81  3.000
 G9S  H26  C19  S1   108.90  3.000
 G9S  H25  C19  S1   109.55  3.000
 G9S  H26  C19  C1   110.78  3.000
 G9S  H25  C19  C1   110.73  3.000
 G9S  S1   C19  C1   108.06  3.000
 G9S  H29  C20  H28  107.92  3.000
 G9S  H29  C20  H27  107.00  3.000
 G9S  H28  C20  H27  107.44  3.000
 G9S  H29  C20  C6   111.10  3.000
 G9S  H28  C20  C6   112.44  3.000
 G9S  H27  C20  C6   110.69  3.000
 G9S  H31  C21  H30  105.98  3.000
 G9S  H31  C21  C22  109.26  3.000
 G9S  H30  C21  C22  109.27  3.000
 G9S  H31  C21  C16  109.36  3.000
 G9S  H30  C21  C16  109.32  3.000
 G9S  C22  C21  C16  113.38  3.000
 G9S  H33  C22  H32  106.01  3.000
 G9S  H33  C22  C23  109.39  3.000
 G9S  H32  C22  C23  109.41  3.000
 G9S  H33  C22  C21  109.28  3.000
 G9S  H32  C22  C21  109.34  3.000
 G9S  C23  C22  C21  113.17  3.000
 G9S  H50  C23  H34  105.98  3.000
 G9S  H50  C23  C24  109.25  3.000
 G9S  H34  C23  C24  109.28  3.000
 G9S  H50  C23  C22  109.36  3.000
 G9S  H34  C23  C22  109.34  3.000
 G9S  C24  C23  C22  113.37  3.000
 G9S  H51  C24  H35  106.00  3.000
 G9S  H51  C24  C25  109.38  3.000
 G9S  H35  C24  C25  109.40  3.000
 G9S  H51  C24  C23  109.29  3.000
 G9S  H35  C24  C23  109.33  3.000
 G9S  C25  C24  C23  113.19  3.000
 G9S  H37  C25  H36  105.98  3.000
 G9S  H37  C25  C26  109.24  3.000
 G9S  H36  C25  C26  109.29  3.000
 G9S  H37  C25  C24  109.36  3.000
 G9S  H36  C25  C24  109.34  3.000
 G9S  C26  C25  C24  113.36  3.000
 G9S  H52  C26  H38  106.01  3.000
 G9S  H52  C26  C27  109.39  3.000
 G9S  H38  C26  C27  109.41  3.000
 G9S  H52  C26  C25  109.29  3.000
 G9S  H38  C26  C25  109.32  3.000
 G9S  C27  C26  C25  113.19  3.000
 G9S  H53  C27  H39  105.95  3.000
 G9S  H53  C27  C28  109.19  3.000
 G9S  H39  C27  C28  109.24  3.000
 G9S  H53  C27  C26  109.40  3.000
 G9S  H39  C27  C26  109.37  3.000
 G9S  C28  C27  C26  113.42  3.000
 G9S  H41  C28  H40  106.06  3.000
 G9S  H41  C28  C29  109.61  3.000
 G9S  H40  C28  C29  109.68  3.000
 G9S  H41  C28  C27  109.25  3.000
 G9S  H40  C28  C27  109.27  3.000
 G9S  C29  C28  C27  112.75  3.000
 G9S  H44  C29  H43  107.59  3.000
 G9S  H44  C29  H42  107.44  3.000
 G9S  H43  C29  H42  107.60  3.000
 G9S  H44  C29  C28  111.07  3.000
 G9S  H43  C29  C28  111.77  3.000
 G9S  H42  C29  C28  111.16  3.000
 G9S  H45  C30  O5   107.22  3.000
 G9S  H45  C30  C6   106.22  3.000
 G9S  O5   C30  C6   112.45  3.000
 G9S  H45  C30  C5   109.05  3.000
 G9S  O5   C30  C5   108.45  3.000
 G9S  C6   C30  C5   113.22  3.000
 G9S  H46  N3   C5   118.64  3.000
 G9S  H46  N3   C4   118.41  3.000
 G9S  C5   N3   C4   122.90  3.000
 G9S  H47  O5   C30  107.75  3.000
 G9S  P1   O6   C7   119.23  3.000
 G9S  H48  O8   P1   113.77  3.000
 G9S  O1   P1   O9   109.37  3.000
 G9S  O1   P1   O8   107.83  3.000
 G9S  O9   P1   O8   117.71  3.000
 G9S  O1   P1   O6   107.05  3.000
 G9S  O8   P1   O6    96.98  3.000
 G9S  O9   P1   O6   116.83  3.000
 G9S  C19  S1   C10  101.34  3.000
 G9S  H49  O1   P1   116.06  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
 G9S  CONST_01  O2   C2   N2   C1      0.00   0.0  0
 G9S  CONST_02  C3   C2   N2   C1    180.00   0.0  0
 G9S  CONST_03  C30  C5   N3   C4    180.00   0.0  0
 G9S  CONST_04  O4   C5   N3   C4      0.00   0.0  0
 G9S  CONST_05  H24  N2   C2   C3      0.00   0.0  0
 G9S  CONST_06  H46  N3   C5   C30     0.00   0.0  0
 G9S  Var_01    N3   C4   C3   C2    178.50  30.0  2
 G9S  Var_02    C19  C1   N2   C2    169.63  30.0  2
 G9S  Var_03    C5   N3   C4   C3    170.68  30.0  1
 G9S  Var_04    O2   C2   C3   C4    -26.20  30.0  2
 G9S  Var_05    O9   P1   O6   C7    -51.83  30.0  2
 G9S  Var_06    O6   C7   C6   C8    -57.59  30.0  2
 G9S  Var_07    C13  C12  C11  C10   179.33  30.0  3
 G9S  Var_08    C14  C13  C12  C11  -179.80  30.0  1
 G9S  Var_09    O3   C10  C11  C12    10.29  30.0  2
 G9S  Var_10    C15  C14  C13  C12   179.47  30.0  1
 G9S  Var_11    C16  C15  C14  C13  -179.87  30.0  3
 G9S  Var_12    C21  C16  C15  C14   179.71  30.0  3
 G9S  Var_13    C22  C21  C16  C15  -179.93  30.0  3
 G9S  Var_14    C23  C22  C21  C16   179.81  30.0  3
 G9S  Var_15    S1   C19  C1   N2    179.05  30.0  3
 G9S  Var_16    C24  C23  C22  C21   179.91  30.0  3
 G9S  Var_17    C25  C24  C23  C22   179.89  30.0  1
 G9S  Var_18    C26  C25  C24  C23   179.91  30.0  3
 G9S  Var_19    C27  C26  C25  C24   179.84  30.0  1
 G9S  Var_20    C28  C27  C26  C25   179.77  30.0  3
 G9S  Var_21    C29  C28  C27  C26   179.59  30.0  1
 G9S  Var_22    H27  C20  C6   C7    -67.87  30.0  3
 G9S  Var_23    H9   C8   C6   C7    -54.27  30.0  3
 G9S  Var_24    H25  C19  S1   C10    60.72  30.0  1
 G9S  Var_25    H42  C29  C28  C27    59.39  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
 G9S  chir_01  C30  C6  O5  C5  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
 G9S  plan-1  C1   0.020
 G9S  plan-1  C2   0.020
 G9S  plan-1  C3   0.020
 G9S  plan-1  N2   0.020
 G9S  plan-1  O2   0.020
 G9S  plan-1  H24  0.020
 G9S  plan-2  C4   0.020
 G9S  plan-2  C5   0.020
 G9S  plan-2  C30  0.020
 G9S  plan-2  N3   0.020
 G9S  plan-2  O4   0.020
 G9S  plan-2  H46  0.020
 G9S  plan-3  C10  0.020
 G9S  plan-3  C11  0.020
 G9S  plan-3  O3   0.020
 G9S  plan-3  S1   0.020

