# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 23:19:14 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
#
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
 PBS  PBS  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide  ligand  105  42  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PBS
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
 PBS  C17   C  CH3   0  -0.661  17.3530  -1.9910   1.1409
 PBS  C16   C  CH2   0  -0.419  16.2729  -0.9181   1.1631
 PBS  C15   C  CH2   0  -0.405  14.9283  -1.4214   0.6534
 PBS  C14   C  CH2   0  -0.411  13.8345  -0.3604   0.6682
 PBS  C13   C  CH2   0  -0.410  12.4836  -0.8911   0.2060
 PBS  C12   C  CH2   0  -0.412  11.3756   0.1555   0.2118
 PBS  C11   C  CH2   0  -0.411  10.0152  -0.4267  -0.1507
 PBS  C10   C  CH2   0  -0.412   8.8837   0.5943  -0.1578
 PBS  C9    C  CH2   0  -0.411   7.5235  -0.0428  -0.4149
 PBS  C8    C  CH2   0  -0.412   6.3680   0.9503  -0.4350
 PBS  C7    C  CH2   0  -0.411   5.0160   0.2734  -0.6237
 PBS  C6    C  CH2   0  -0.413   3.8419   1.2436  -0.6614
 PBS  C5    C  CH2   0  -0.409   2.5002   0.5341  -0.7978
 PBS  C4    C  CH2   0  -0.453   1.3223   1.4997  -0.8674
 PBS  C3    C  CH1   0   0.005  -0.0201   0.7872  -1.0213
 PBS  O32   O  OH1   0  -0.659  -0.2329  -0.1186   0.0438
 PBS  C2    C  CH1   0   0.039  -1.2067   1.7697  -1.1491
 PBS  O1    O  OH1   0  -0.658  -0.8884   2.8871  -1.9455
 PBS  C1    C  CH1   0  -0.173  -2.4819   1.1040  -1.7054
 PBS  N     N  NH1   0  -0.625  -2.9124   0.0107  -0.8657
 PBS  C18   C  C     0   0.580  -3.4806  -1.1192  -1.3222
 PBS  O2    O  O     0  -0.508  -3.6673  -1.3359  -2.5117
 PBS  C19   C  CH2   0  -0.586  -3.8385  -2.1119  -0.2347
 PBS  C20   C  CH2   0  -0.410  -4.6709  -3.2903  -0.7079
 PBS  C21   C  CH2   0  -0.414  -5.0624  -4.2046   0.4466
 PBS  C22   C  CH2   0  -0.411  -5.9187  -5.3872   0.0130
 PBS  C23   C  CH2   0  -0.405  -6.3371  -6.2804   1.1743
 PBS  C24   C  CH2   0  -0.417  -7.2011  -7.4619   0.7512
 PBS  C25   C  CH3   0  -0.662  -7.6164  -8.3406   1.9232
 PBS  C     C  CH2   0  -0.140  -3.6257   2.0914  -1.9024
 PBS  OC1   O  O2    0  -0.494  -3.9278   2.6786  -0.6533
 PBS  CG1   C  CH1   0   0.255  -5.2022   3.2197  -0.5493
 PBS  OG    O  O2    0  -0.500  -6.2050   2.2421  -0.5891
 PBS  CG    C  CH1   0  -0.017  -6.1373   1.2910   0.4610
 PBS  CG5   C  CH2   0  -0.160  -7.1992   0.2416   0.2152
 PBS  OG6   O  OH1   0  -0.656  -6.8706  -0.4520  -0.9654
 PBS  CG4   C  CH1   0  -0.001  -6.2724   1.9617   1.8204
 PBS  OG5   O  OH1   0  -0.674  -7.5685   2.4958   1.9428
 PBS  CG3   C  CH1   0   0.003  -5.2004   3.0428   1.9468
 PBS  OG4   O  OH1   0  -0.678  -5.4019   3.7034   3.1739
 PBS  CG2   C  CH1   0  -0.016  -5.2892   4.0009   0.7653
 PBS  OG3   O  OH1   0  -0.670  -4.2643   4.9547   0.8954
 PBS  H171  H  HCH3  0   0.215  17.0644  -2.8517   1.7477
 PBS  H172  H  HCH3  0   0.215  17.5325  -2.3514   0.1264
 PBS  H173  H  HCH3  0   0.225  18.3006  -1.6168   1.5300
 PBS  H161  H  HCH2  0   0.209  16.1545  -0.5414   2.1839
 PBS  H162  H  HCH2  0   0.210  16.5928  -0.0619   0.5609
 PBS  H151  H  HCH2  0   0.205  15.0471  -1.8043  -0.3663
 PBS  H152  H  HCH2  0   0.205  14.6101  -2.2767   1.2604
 PBS  H141  H  HCH2  0   0.205  13.7361   0.0440   1.6818
 PBS  H142  H  HCH2  0   0.206  14.1359   0.4818   0.0354
 PBS  H131  H  HCH2  0   0.206  12.5806  -1.3076  -0.8028
 PBS  H132  H  HCH2  0   0.205  12.1889  -1.7282   0.8491
 PBS  H121  H  HCH2  0   0.205  11.3175   0.6175   1.2039
 PBS  H122  H  HCH2  0   0.206  11.6302   0.9625  -0.4838
 PBS  H111  H  HCH2  0   0.206  10.0729  -0.9076  -1.1337
 PBS  H112  H  HCH2  0   0.205   9.7716  -1.2244   0.5600
 PBS  H101  H  HCH2  0   0.205   8.8610   1.1199   0.8036
 PBS  H102  H  HCH2  0   0.207   9.0815   1.3581  -0.9175
 PBS  H91   H  HCH2  0   0.206   7.5489  -0.5854  -1.3668
 PBS  H92   H  HCH2  0   0.205   7.3346  -0.7975   0.3567
 PBS  H81   H  HCH2  0   0.206   6.3612   1.5207   0.5008
 PBS  H82   H  HCH2  0   0.207   6.5266   1.6816  -1.2352
 PBS  H71   H  HCH2  0   0.207   5.0285  -0.3129  -1.5497
 PBS  H72   H  HCH2  0   0.206   4.8614  -0.4475   0.1869
 PBS  H61   H  HCH2  0   0.207   3.8413   1.8509   0.2509
 PBS  H62   H  HCH2  0   0.207   3.9746   1.9453  -1.4923
 PBS  H51   H  HCH2  0   0.209   2.5085  -0.0872  -1.7009
 PBS  H52   H  HCH2  0   0.213   2.3760  -0.1537   0.0430
 PBS  H41   H  HCH2  0   0.215   1.3000   2.1253   0.0349
 PBS  H42   H  HCH2  0   0.226   1.4775   2.1840  -1.7036
 PBS  H3    H  HCH1  0   0.221   0.0172   0.1692  -1.9284
 PBS  H32   H  HOH1  0   0.442  -0.1111   0.3625   0.8700
 PBS  H2    H  HCH1  0   0.233  -1.4145   2.1748  -0.1516
 PBS  HO1   H  HOH1  0   0.446  -0.6583   2.5848  -2.8313
 PBS  H1    H  HCH1  0   0.254  -2.2404   0.6929  -2.6916
 PBS  HN    H  HNH1  0   0.388  -2.7774   0.1020   0.1272
 PBS  H191  H  HCH2  0   0.261  -2.9052  -2.4650   0.2178
 PBS  H192  H  HCH2  0   0.250  -4.3691  -1.5828   0.5631
 PBS  H201  H  HCH2  0   0.219  -5.5747  -2.9211  -1.1983
 PBS  H202  H  HCH2  0   0.216  -4.1201  -3.8641  -1.4577
 PBS  H211  H  HCH2  0   0.209  -4.1596  -4.5736   0.9460
 PBS  H212  H  HCH2  0   0.207  -5.6064  -3.6213   1.1983
 PBS  H221  H  HCH2  0   0.206  -6.8132  -5.0173  -0.5008
 PBS  H222  H  HCH2  0   0.207  -5.3710  -5.9843  -0.7245
 PBS  H231  H  HCH2  0   0.206  -5.4428  -6.6526   1.6867
 PBS  H232  H  HCH2  0   0.205  -6.8805  -5.6804   1.9132
 PBS  H241  H  HCH2  0   0.209  -8.0937  -7.0923   0.2368
 PBS  H242  H  HCH2  0   0.210  -6.6567  -8.0651   0.0178
 PBS  H251  H  HCH3  0   0.215  -6.7451  -8.7535   2.4353
 PBS  H252  H  HCH3  0   0.215  -8.1897  -7.7725   2.6581
 PBS  H253  H  HCH3  0   0.225  -8.2349  -9.1783   1.5983
 PBS  H1A   H  HCH2  0   0.218  -3.3623   2.8615  -2.6356
 PBS  H2A   H  HCH2  0   0.231  -4.4814   1.5370  -2.2989
 PBS  HG1   H  HCH1  0   0.227  -5.4165   3.8849  -1.3983
 PBS  HG    H  HCH1  0   0.229  -5.1660   0.7803   0.4491
 PBS  HG51  H  HCH2  0   0.200  -7.2168  -0.4254   1.0871
 PBS  HG52  H  HCH2  0   0.205  -8.1881   0.7104   0.1477
 PBS  HG6   H  HOH1  0   0.455  -7.5165  -1.1529  -1.0886
 PBS  HG4   H  HCH1  0   0.231  -6.0871   1.1979   2.5913
 PBS  HG5   H  HOH1  0   0.451  -7.5946   3.0299   2.7444
 PBS  HG3   H  HCH1  0   0.218  -4.2192   2.5465   1.9280
 PBS  H4    H  HOH1  0   0.454  -4.8415   4.4868   3.1931
 PBS  HG2   H  HCH1  0   0.228  -6.2755   4.4823   0.7836
 PBS  H5    H  HOH1  0   0.459  -4.4988   5.7322   0.3799

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
 PBS  C17  C16   single  1.523  0.020  1.523
 PBS  C17  H171  single  0.970  0.020  1.090
 PBS  C17  H172  single  0.970  0.020  1.090
 PBS  C17  H173  single  0.970  0.020  1.090
 PBS  C16  C15   single  1.524  0.020  1.524
 PBS  C16  H161  single  0.970  0.020  1.090
 PBS  C16  H162  single  0.970  0.020  1.090
 PBS  C15  C14   single  1.524  0.020  1.524
 PBS  C15  H151  single  0.970  0.020  1.090
 PBS  C15  H152  single  0.970  0.020  1.090
 PBS  C14  C13   single  1.523  0.020  1.523
 PBS  C14  H141  single  0.970  0.020  1.090
 PBS  C14  H142  single  0.970  0.020  1.090
 PBS  C13  C12   single  1.524  0.020  1.524
 PBS  C13  H131  single  0.970  0.020  1.090
 PBS  C13  H132  single  0.970  0.020  1.090
 PBS  C12  C11   single  1.524  0.020  1.524
 PBS  C12  H121  single  0.970  0.020  1.090
 PBS  C12  H122  single  0.970  0.020  1.090
 PBS  C11  C10   single  1.524  0.020  1.524
 PBS  C11  H111  single  0.970  0.020  1.090
 PBS  C11  H112  single  0.970  0.020  1.090
 PBS  C10  C9    single  1.524  0.020  1.524
 PBS  C10  H101  single  0.970  0.020  1.090
 PBS  C10  H102  single  0.970  0.020  1.090
 PBS  C9   C8    single  1.524  0.020  1.524
 PBS  C9   H91   single  0.970  0.020  1.090
 PBS  C9   H92   single  0.970  0.020  1.090
 PBS  C8   C7    single  1.524  0.020  1.524
 PBS  C8   H81   single  0.970  0.020  1.090
 PBS  C8   H82   single  0.970  0.020  1.090
 PBS  C7   C6    single  1.524  0.020  1.524
 PBS  C7   H71   single  0.970  0.020  1.090
 PBS  C7   H72   single  0.970  0.020  1.090
 PBS  C6   C5    single  1.524  0.020  1.524
 PBS  C6   H61   single  0.970  0.020  1.090
 PBS  C6   H62   single  0.970  0.020  1.090
 PBS  C5   C4    single  1.525  0.020  1.525
 PBS  C5   H51   single  0.970  0.020  1.090
 PBS  C5   H52   single  0.970  0.020  1.090
 PBS  C4   C3    single  1.528  0.020  1.528
 PBS  C4   H41   single  0.970  0.020  1.090
 PBS  C4   H42   single  0.970  0.020  1.090
 PBS  C3   O32   single  1.414  0.020  1.414
 PBS  C3   C2    single  1.546  0.020  1.546
 PBS  C3   H3    single  0.970  0.020  1.090
 PBS  O32  H32   single  0.850  0.020  0.980
 PBS  C2   O1    single  1.409  0.020  1.409
 PBS  C2   C1    single  1.542  0.020  1.542
 PBS  C2   H2    single  0.970  0.020  1.090
 PBS  O1   HO1   single  0.850  0.020  0.980
 PBS  C1   N     single  1.444  0.020  1.444
 PBS  C1   C     single  1.524  0.020  1.524
 PBS  C1   H1    single  0.970  0.020  1.090
 PBS  N    C18   single  1.345  0.020  1.345
 PBS  N    HN    single  0.860  0.020  1.020
 PBS  C18  O2    double  1.223  0.020  1.223
 PBS  C18  C19   single  1.515  0.020  1.515
 PBS  C19  C20   single  1.518  0.020  1.518
 PBS  C19  H191  single  0.970  0.020  1.090
 PBS  C19  H192  single  0.970  0.020  1.090
 PBS  C20  C21   single  1.524  0.020  1.524
 PBS  C20  H201  single  0.970  0.020  1.090
 PBS  C20  H202  single  0.970  0.020  1.090
 PBS  C21  C22   single  1.523  0.020  1.523
 PBS  C21  H211  single  0.970  0.020  1.090
 PBS  C21  H212  single  0.970  0.020  1.090
 PBS  C22  C23   single  1.524  0.020  1.524
 PBS  C22  H221  single  0.970  0.020  1.090
 PBS  C22  H222  single  0.970  0.020  1.090
 PBS  C23  C24   single  1.524  0.020  1.524
 PBS  C23  H231  single  0.970  0.020  1.090
 PBS  C23  H232  single  0.970  0.020  1.090
 PBS  C24  C25   single  1.523  0.020  1.523
 PBS  C24  H241  single  0.970  0.020  1.090
 PBS  C24  H242  single  0.970  0.020  1.090
 PBS  C25  H251  single  0.970  0.020  1.090
 PBS  C25  H252  single  0.970  0.020  1.090
 PBS  C25  H253  single  0.970  0.020  1.090
 PBS  C    OC1   single  1.413  0.020  1.413
 PBS  C    H1A   single  0.970  0.020  1.090
 PBS  C    H2A   single  0.970  0.020  1.090
 PBS  OC1  CG1   single  1.388  0.020  1.388
 PBS  CG1  OG    single  1.401  0.020  1.401
 PBS  CG1  CG2   single  1.532  0.020  1.532
 PBS  CG1  HG1   single  0.970  0.020  1.090
 PBS  OG   CG    single  1.418  0.020  1.418
 PBS  CG   CG5   single  1.513  0.020  1.513
 PBS  CG   CG4   single  1.522  0.020  1.522
 PBS  CG   HG    single  0.970  0.020  1.090
 PBS  CG5  OG6   single  1.408  0.020  1.408
 PBS  CG5  HG51  single  0.970  0.020  1.090
 PBS  CG5  HG52  single  0.970  0.020  1.090
 PBS  OG6  HG6   single  0.850  0.020  0.980
 PBS  CG4  OG5   single  1.407  0.020  1.407
 PBS  CG4  CG3   single  1.528  0.020  1.528
 PBS  CG4  HG4   single  0.970  0.020  1.090
 PBS  OG5  HG5   single  0.850  0.020  0.980
 PBS  CG3  OG4   single  1.408  0.020  1.408
 PBS  CG3  CG2   single  1.524  0.020  1.524
 PBS  CG3  HG3   single  0.970  0.020  1.090
 PBS  OG4  H4    single  0.850  0.020  0.980
 PBS  CG2  OG3   single  1.406  0.020  1.406
 PBS  CG2  HG2   single  0.970  0.020  1.090
 PBS  OG3  H5    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
 PBS  H173  C17  H172  107.58  3.000
 PBS  H173  C17  H171  107.57  3.000
 PBS  H172  C17  H171  107.44  3.000
 PBS  H173  C17  C16   111.67  3.000
 PBS  H172  C17  C16   111.28  3.000
 PBS  H171  C17  C16   111.09  3.000
 PBS  H162  C16  H161  105.99  3.000
 PBS  H162  C16  C15   109.41  3.000
 PBS  H161  C16  C15   109.28  3.000
 PBS  H162  C16  C17   109.63  3.000
 PBS  H161  C16  C17   109.44  3.000
 PBS  C15   C16  C17   112.86  3.000
 PBS  H152  C15  H151  105.91  3.000
 PBS  H152  C15  C14   109.24  3.000
 PBS  H151  C15  C14   109.28  3.000
 PBS  H152  C15  C16   109.19  3.000
 PBS  H151  C15  C16   109.33  3.000
 PBS  C14   C15  C16   113.60  3.000
 PBS  H142  C14  H141  105.98  3.000
 PBS  H142  C14  C13   109.66  3.000
 PBS  H141  C14  C13   109.25  3.000
 PBS  H142  C14  C15   109.40  3.000
 PBS  H141  C14  C15   109.29  3.000
 PBS  C13   C14  C15   113.02  3.000
 PBS  H132  C13  H131  105.89  3.000
 PBS  H132  C13  C12   109.07  3.000
 PBS  H131  C13  C12   109.20  3.000
 PBS  H132  C13  C14   109.06  3.000
 PBS  H131  C13  C14   109.47  3.000
 PBS  C12   C13  C14   113.85  3.000
 PBS  H122  C12  H121  106.06  3.000
 PBS  H122  C12  C11   109.75  3.000
 PBS  H121  C12  C11   109.22  3.000
 PBS  H122  C12  C13   109.54  3.000
 PBS  H121  C12  C13   109.36  3.000
 PBS  C11   C12  C13   112.69  3.000
 PBS  H112  C11  H111  105.90  3.000
 PBS  H112  C11  C10   109.01  3.000
 PBS  H111  C11  C10   109.20  3.000
 PBS  H112  C11  C12   108.81  3.000
 PBS  H111  C11  C12   109.52  3.000
 PBS  C10   C11  C12   114.08  3.000
 PBS  H102  C10  H101  106.13  3.000
 PBS  H102  C10  C9    109.61  3.000
 PBS  H101  C10  C9    109.27  3.000
 PBS  H102  C10  C11   109.66  3.000
 PBS  H101  C10  C11   109.43  3.000
 PBS  C9    C10  C11   112.55  3.000
 PBS  H92   C9   H91   105.95  3.000
 PBS  H92   C9   C8    109.12  3.000
 PBS  H91   C9   C8    109.19  3.000
 PBS  H92   C9   C10   108.84  3.000
 PBS  H91   C9   C10   109.44  3.000
 PBS  C8    C9   C10   113.99  3.000
 PBS  H82   C8   H81   106.09  3.000
 PBS  H82   C8   C7    109.54  3.000
 PBS  H81   C8   C7    109.35  3.000
 PBS  H82   C8   C9    109.57  3.000
 PBS  H81   C8   C9    109.43  3.000
 PBS  C7    C8   C9    112.64  3.000
 PBS  H72   C7   H71   105.94  3.000
 PBS  H72   C7   C6    109.17  3.000
 PBS  H71   C7   C6    109.18  3.000
 PBS  H72   C7   C8    109.02  3.000
 PBS  H71   C7   C8    109.40  3.000
 PBS  C6    C7   C8    113.83  3.000
 PBS  H62   C6   H61   106.05  3.000
 PBS  H62   C6   C5    109.69  3.000
 PBS  H61   C6   C5    109.39  3.000
 PBS  H62   C6   C7    109.47  3.000
 PBS  H61   C6   C7    109.43  3.000
 PBS  C5    C6   C7    112.60  3.000
 PBS  H52   C5   H51   106.13  3.000
 PBS  H52   C5   C4    110.23  3.000
 PBS  H51   C5   C4    109.10  3.000
 PBS  H52   C5   C6    108.91  3.000
 PBS  H51   C5   C6    109.32  3.000
 PBS  C4    C5   C6    112.92  3.000
 PBS  H42   C4   H41   105.97  3.000
 PBS  H42   C4   C3    109.89  3.000
 PBS  H41   C4   C3    109.30  3.000
 PBS  H42   C4   C5    108.79  3.000
 PBS  H41   C4   C5    109.81  3.000
 PBS  C3    C4   C5    112.84  3.000
 PBS  H3    C3   C2    108.39  3.000
 PBS  H3    C3   O32   105.47  3.000
 PBS  C2    C3   O32   110.72  3.000
 PBS  H3    C3   C4    108.41  3.000
 PBS  C2    C3   C4    112.73  3.000
 PBS  O32   C3   C4    110.80  3.000
 PBS  H32   O32  C3    107.87  3.000
 PBS  H2    C2   C1    109.33  3.000
 PBS  H2    C2   O1    105.32  3.000
 PBS  C1    C2   O1    108.99  3.000
 PBS  H2    C2   C3    107.76  3.000
 PBS  C1    C2   C3    112.96  3.000
 PBS  O1    C2   C3    112.17  3.000
 PBS  HO1   O1   C2    108.95  3.000
 PBS  H1    C1   C     106.99  3.000
 PBS  H1    C1   N     107.77  3.000
 PBS  C     C1   N     109.99  3.000
 PBS  H1    C1   C2    107.73  3.000
 PBS  C     C1   C2    112.80  3.000
 PBS  N     C1   C2    111.32  3.000
 PBS  HN    N    C18   117.90  3.000
 PBS  HN    N    C1    117.72  3.000
 PBS  C18   N    C1    124.38  3.000
 PBS  C19   C18  O2    123.08  3.000
 PBS  C19   C18  N     114.00  3.000
 PBS  O2    C18  N     122.91  3.000
 PBS  H192  C19  H191  105.53  3.000
 PBS  H192  C19  C20   109.66  3.000
 PBS  H191  C19  C20   110.22  3.000
 PBS  H192  C19  C18   108.72  3.000
 PBS  H191  C19  C18   107.84  3.000
 PBS  C20   C19  C18   114.47  3.000
 PBS  H202  C20  H201  106.64  3.000
 PBS  H202  C20  C21   109.52  3.000
 PBS  H201  C20  C21   109.29  3.000
 PBS  H202  C20  C19   110.17  3.000
 PBS  H201  C20  C19   109.34  3.000
 PBS  C21   C20  C19   111.74  3.000
 PBS  H212  C21  H211  106.00  3.000
 PBS  H212  C21  C22   109.24  3.000
 PBS  H211  C21  C22   109.36  3.000
 PBS  H212  C21  C20   109.14  3.000
 PBS  H211  C21  C20   109.61  3.000
 PBS  C22   C21  C20   113.24  3.000
 PBS  H222  C22  H221  106.05  3.000
 PBS  H222  C22  C23   109.31  3.000
 PBS  H221  C22  C23   109.33  3.000
 PBS  H222  C22  C21   109.50  3.000
 PBS  H221  C22  C21   109.29  3.000
 PBS  C23   C22  C21   113.11  3.000
 PBS  H232  C23  H231  105.98  3.000
 PBS  H232  C23  C24   109.31  3.000
 PBS  H231  C23  C24   109.22  3.000
 PBS  H232  C23  C22   109.21  3.000
 PBS  H231  C23  C22   109.35  3.000
 PBS  C24   C23  C22   113.49  3.000
 PBS  H242  C24  H241  106.07  3.000
 PBS  H242  C24  C25   109.47  3.000
 PBS  H241  C24  C25   109.53  3.000
 PBS  H242  C24  C23   109.35  3.000
 PBS  H241  C24  C23   109.34  3.000
 PBS  C25   C24  C23   112.86  3.000
 PBS  H253  C25  H252  107.60  3.000
 PBS  H253  C25  H251  107.57  3.000
 PBS  H252  C25  H251  107.47  3.000
 PBS  H253  C25  C24   111.63  3.000
 PBS  H252  C25  C24   111.17  3.000
 PBS  H251  C25  C24   111.20  3.000
 PBS  H2A   C    H1A   107.56  3.000
 PBS  H2A   C    OC1   111.33  3.000
 PBS  H1A   C    OC1   110.54  3.000
 PBS  H2A   C    C1    107.80  3.000
 PBS  H1A   C    C1    111.20  3.000
 PBS  OC1   C    C1    108.39  3.000
 PBS  CG1   OC1  C     115.12  3.000
 PBS  HG1   CG1  CG2   110.06  3.000
 PBS  HG1   CG1  OG    105.11  3.000
 PBS  CG2   CG1  OG    109.86  3.000
 PBS  HG1   CG1  OC1   110.90  3.000
 PBS  CG2   CG1  OC1   108.37  3.000
 PBS  OG    CG1  OC1   112.51  3.000
 PBS  CG    OG   CG1   114.38  3.000
 PBS  HG    CG   CG4   107.06  3.000
 PBS  HG    CG   CG5   107.26  3.000
 PBS  CG4   CG   CG5   112.86  3.000
 PBS  HG    CG   OG    110.25  3.000
 PBS  CG4   CG   OG    111.19  3.000
 PBS  CG5   CG   OG    108.14  3.000
 PBS  HG52  CG5  HG51  107.11  3.000
 PBS  HG52  CG5  OG6   111.68  3.000
 PBS  HG51  CG5  OG6   111.74  3.000
 PBS  HG52  CG5  CG    110.27  3.000
 PBS  HG51  CG5  CG    107.67  3.000
 PBS  OG6   CG5  CG    108.30  3.000
 PBS  HG6   OG6  CG5   108.05  3.000
 PBS  HG4   CG4  CG3   108.35  3.000
 PBS  HG4   CG4  OG5   110.95  3.000
 PBS  CG3   CG4  OG5   111.74  3.000
 PBS  HG4   CG4  CG    107.74  3.000
 PBS  CG3   CG4  CG    108.88  3.000
 PBS  OG5   CG4  CG    109.07  3.000
 PBS  HG5   OG5  CG4   107.92  3.000
 PBS  HG3   CG3  CG2   108.81  3.000
 PBS  HG3   CG3  OG4   110.75  3.000
 PBS  CG2   CG3  OG4   111.86  3.000
 PBS  HG3   CG3  CG4   107.78  3.000
 PBS  CG2   CG3  CG4   109.87  3.000
 PBS  OG4   CG3  CG4   107.68  3.000
 PBS  H4    OG4  CG3   108.39  3.000
 PBS  HG2   CG2  OG3   110.85  3.000
 PBS  HG2   CG2  CG3   108.37  3.000
 PBS  OG3   CG2  CG3   108.20  3.000
 PBS  HG2   CG2  CG1   106.80  3.000
 PBS  OG3   CG2  CG1   112.58  3.000
 PBS  CG3   CG2  CG1   109.97  3.000
 PBS  H5    OG3  CG2   108.72  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
 PBS  CONST_01  O2    C18  N    C1      0.00   0.0  0
 PBS  CONST_02  C19   C18  N    C1    180.00   0.0  0
 PBS  CONST_03  HN    N    C18  O2    180.00   0.0  0
 PBS  Var_01    H1A   C    OC1  CG1    79.66  30.0  1
 PBS  Var_02    C14   C15  C16  C17  -179.99  30.0  3
 PBS  Var_03    C13   C14  C15  C16  -177.83  30.0  3
 PBS  Var_04    C12   C13  C14  C15  -179.93  30.0  3
 PBS  Var_05    C11   C12  C13  C14  -175.56  30.0  3
 PBS  Var_06    C10   C11  C12  C13  -179.86  30.0  3
 PBS  Var_07    C9    C10  C11  C12  -175.43  30.0  3
 PBS  Var_08    C8    C9   C10  C11  -179.74  30.0  3
 PBS  Var_09    C7    C8   C9   C10  -177.09  30.0  3
 PBS  Var_10    C6    C7   C8   C9   -179.44  30.0  3
 PBS  Var_11    C5    C6   C7   C8   -177.82  30.0  3
 PBS  Var_12    C4    C5   C6   C7   -178.72  30.0  3
 PBS  Var_13    C3    C4   C5   C6    179.30  30.0  3
 PBS  Var_14    C20   C19  C18  N     170.97  30.0  3
 PBS  Var_15    C21   C20  C19  C18  -176.71  30.0  3
 PBS  Var_16    C22   C21  C20  C19   179.05  30.0  3
 PBS  Var_17    C23   C22  C21  C20  -178.58  30.0  3
 PBS  Var_18    C24   C23  C22  C21   179.66  30.0  3
 PBS  Var_19    C25   C24  C23  C22  -179.72  30.0  3
 PBS  Var_20    H171  C17  C16  C15   -58.63  30.0  3
 PBS  Var_21    H251  C25  C24  C23   -59.96  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
 PBS  chir_01  C3   C4   O32  C2   negativ
 PBS  chir_02  C2   O1   C3   C1   positiv
 PBS  chir_03  C1   N    C2   C    positiv
 PBS  chir_04  CG1  OC1  OG   CG2  negativ
 PBS  chir_05  CG   OG   CG5  CG4  positiv
 PBS  chir_06  CG4  OG5  CG   CG3  negativ
 PBS  chir_07  CG3  OG4  CG2  CG4  positiv
 PBS  chir_08  CG2  OG3  CG3  CG1  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
 PBS  plan-1  C1   0.020
 PBS  plan-1  N    0.020
 PBS  plan-1  C18  0.020
 PBS  plan-1  O2   0.020
 PBS  plan-1  C19  0.020
 PBS  plan-1  HN   0.020

