# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 23:45:30 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@@H](c4cc(O)cc(O)c4)c3c(/C=C/c5ccc(O)cc5)c2)c6ccc(O)cc6)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 23Y  23Y  '(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside'  ligand  77  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_23Y
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
 23Y  CG1   C  CR56  0   0.429   0.7878   1.0579  -0.2358
 23Y  CG9   C  CR16  0  -0.497   1.9287   0.2801  -0.3210
 23Y  CG8   C  CR6   0   0.398   1.7418  -1.0987  -0.2009
 23Y  OG2   O  O     0  -0.486   0.7975   2.4010  -0.3303
 23Y  CG3   C  CR15  0  -0.053  -0.5317   2.8996  -0.0931
 23Y  CG5   C  CR56  0   0.004  -0.4778   0.5304  -0.0618
 23Y  CG6   C  CR6   0   0.158  -0.6603  -0.8457   0.0360
 23Y  CG7   C  CR16  0  -0.497   0.4809  -1.6541  -0.0241
 23Y  CG4   C  CR15  0  -0.455  -1.4748   1.6520  -0.0507
 23Y  CB1   C  CR16  0  -0.297   0.0517   3.2542   2.3409
 23Y  CB2   C  CR16  0  -0.322  -0.0237   3.9835   3.5136
 23Y  CB3   C  CR6   0   0.345  -0.7241   5.1896   3.5438
 23Y  OB3   O  OH1   0  -0.630  -0.7672   5.8597   4.7115
 23Y  CB4   C  CR16  0  -0.370  -1.3402   5.6506   2.3851
 23Y  CB5   C  CR16  0  -0.300  -1.2504   4.9099   1.2145
 23Y  CB6   C  CR6   0   0.131  -0.5618   3.7049   1.1730
 23Y  CC1   C  CR16  0  -0.434  -3.7759   1.9881  -0.9607
 23Y  CC2   C  CR6   0   0.393  -4.6876   1.9987  -2.0141
 23Y  OC2   O  OH1   0  -0.634  -5.9567   2.3491  -1.7342
 23Y  CC3   C  CR16  0  -0.529  -4.2813   1.6551  -3.2985
 23Y  CC4   C  CR6   0   0.395  -2.9539   1.2986  -3.5234
 23Y  OC4   O  OH1   0  -0.634  -2.5094   0.9569  -4.7479
 23Y  CC5   C  CR16  0  -0.417  -2.0385   1.2791  -2.4764
 23Y  CC6   C  CR6   0   0.204  -2.4568   1.6271  -1.1978
 23Y  CD1   C  C1    0  -0.341  -2.0115  -1.3739   0.1943
 23Y  CD2   C  C1    0  -0.297  -2.3581  -2.6678   0.2416
 23Y  CE1   C  CR16  0  -0.359  -6.1197  -2.9343   0.5118
 23Y  CE2   C  CR6   0   0.347  -6.2784  -4.3129   0.6609
 23Y  OE2   O  OH1   0  -0.626  -7.4836  -4.8932   0.7999
 23Y  CE3   C  CR16  0  -0.327  -5.1519  -5.1317   0.6635
 23Y  CE4   C  CR16  0  -0.299  -3.8950  -4.5714   0.5225
 23Y  CE5   C  CR6   0   0.147  -3.7117  -3.1924   0.3795
 23Y  CE6   C  CR16  0  -0.313  -4.8574  -2.3898   0.3738
 23Y  CF5   C  CH1   0  -0.024   5.9251  -0.4203  -0.6293
 23Y  OF    O  O2    0  -0.495   4.6457  -0.9314  -0.9525
 23Y  CF1   C  CH1   0   0.269   4.0448  -1.5922   0.1221
 23Y  OF1   O  O2    0  -0.507   2.7697  -1.9890  -0.2659
 23Y  CF2   C  CH1   0  -0.020   4.8424  -2.8480   0.4661
 23Y  OF2   O  OH1   0  -0.666   4.3253  -3.5010   1.5960
 23Y  CF3   C  CH1   0  -0.015   6.2785  -2.4411   0.7783
 23Y  OF3   O  OH1   0  -0.670   7.1165  -3.5582   0.9485
 23Y  CF4   C  CH1   0   0.045   6.8631  -1.5938  -0.3491
 23Y  OF4   O  OH1   0  -0.671   8.1234  -1.0804  -0.0013
 23Y  CF6   C  CH2   0  -0.156   6.3828   0.4415  -1.7844
 23Y  OF6   O  OH1   0  -0.665   5.4913   1.5234  -1.9101
 23Y  HCG9  H  HCR6  0   0.291   2.8958   0.7274  -0.5055
 23Y  HCG3  H  HCR5  0   0.269  -0.7901   3.5439  -0.9367
 23Y  HCG7  H  HCR6  0   0.258   0.4024  -2.7298   0.0670
 23Y  HCG4  H  HCR5  0   0.288  -2.0444   1.6667   0.8831
 23Y  HCB1  H  HCR6  0   0.254   0.6008   2.3202   2.3509
 23Y  HCB2  H  HCR6  0   0.265   0.4621   3.6231   4.4119
 23Y  HOB3  H  HOH1  0   0.475  -1.2786   6.6709   4.6161
 23Y  HCB4  H  HCR6  0   0.272  -1.8839   6.5887   2.3893
 23Y  HCB5  H  HCR6  0   0.257  -1.7292   5.2881   0.3186
 23Y  HCC1  H  HCR6  0   0.254  -4.1006   2.2598   0.0366
 23Y  HOC2  H  HOH1  0   0.476  -6.4977   2.3348  -2.5318
 23Y  HCC3  H  HCR6  0   0.281  -4.9926   1.6592  -4.1185
 23Y  HOC4  H  HOH1  0   0.475  -3.2192   1.0222  -5.3965
 23Y  HCC5  H  HCR6  0   0.253  -1.0136   0.9835  -2.6663
 23Y  HCD1  H  H     0   0.247  -2.7896  -0.6223   0.2647
 23Y  HCD2  H  H     0   0.254  -1.5850  -3.4274   0.1754
 23Y  HCE1  H  HCR6  0   0.275  -6.9871  -2.2842   0.4993
 23Y  HOE2  H  HOH1  0   0.477  -8.1827  -4.2297   0.7826
 23Y  HCE3  H  HCR6  0   0.266  -5.2633  -6.2031   0.7734
 23Y  HCE4  H  HCR6  0   0.257  -3.0301  -5.2240   0.5269
 23Y  HCE6  H  HCR6  0   0.248  -4.7760  -1.3164   0.2562
 23Y  HCF5  H  HCH1  0   0.229   5.8633   0.2057   0.2762
 23Y  HCF1  H  HCH1  0   0.213   3.9911  -0.9268   1.0020
 23Y  HCF2  H  HCH1  0   0.229   4.8419  -3.5021  -0.4185
 23Y  HOF2  H  HOH1  0   0.459   3.5043  -3.9396   1.3520
 23Y  HCF3  H  HCH1  0   0.221   6.2665  -1.8198   1.6887
 23Y  HOF3  H  HOH1  0   0.459   6.9074  -3.9727   1.7909
 23Y  HCF4  H  HCH1  0   0.214   6.9228  -2.2116  -1.2596
 23Y  HOF4  H  HOH1  0   0.455   8.6988  -1.8206   0.2190
 23Y  HF61  H  HCH2  0   0.216   7.4039   0.7786  -1.5804
 23Y  HF62  H  HCH2  0   0.198   6.4199  -0.1700  -2.6970
 23Y  HCF6  H  HOH1  0   0.458   5.8479   2.1277  -2.5669

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
 23Y  OF3  CF3   single    1.407  0.020  1.407
 23Y  OF4  CF4   single    1.405  0.020  1.405
 23Y  CF3  CF4   single    1.527  0.020  1.527
 23Y  CF3  CF2   single    1.525  0.020  1.525
 23Y  CF4  CF5   single    1.528  0.020  1.528
 23Y  OF2  CF2   single    1.404  0.020  1.404
 23Y  CF2  CF1   single    1.527  0.020  1.527
 23Y  CF5  CF6   single    1.512  0.020  1.512
 23Y  CF5  OF    single    1.415  0.020  1.415
 23Y  CF6  OF6   single    1.408  0.020  1.408
 23Y  CF1  OF    single    1.397  0.020  1.397
 23Y  CF1  OF1   single    1.391  0.020  1.391
 23Y  OF1  CG8   single    1.361  0.020  1.361
 23Y  CG8  CG7   aromatic  1.389  0.020  1.389
 23Y  CG8  CG9   aromatic  1.397  0.020  1.397
 23Y  CG7  CG6   aromatic  1.400  0.020  1.400
 23Y  CE4  CE3   aromatic  1.383  0.020  1.383
 23Y  CE4  CE5   aromatic  1.398  0.020  1.398
 23Y  CE3  CE2   aromatic  1.393  0.020  1.393
 23Y  CD2  CE5   single    1.458  0.020  1.458
 23Y  CD2  CD1   double    1.340  0.020  1.340
 23Y  CG9  CG1   aromatic  1.383  0.020  1.383
 23Y  CE5  CE6   aromatic  1.399  0.020  1.399
 23Y  CG6  CD1   single    1.459  0.020  1.459
 23Y  CG6  CG5   aromatic  1.392  0.020  1.392
 23Y  CE2  OE2   single    1.345  0.020  1.345
 23Y  CE2  CE1   aromatic  1.396  0.020  1.396
 23Y  CG1  CG5   aromatic  1.382  0.020  1.382
 23Y  CG1  OG2   single    1.346  0.020  1.346
 23Y  OC2  CC2   single    1.346  0.020  1.346
 23Y  CG5  CG4   single    1.501  0.020  1.501
 23Y  CE6  CE1   aromatic  1.382  0.020  1.382
 23Y  CC1  CC2   aromatic  1.393  0.020  1.393
 23Y  CC1  CC6   aromatic  1.388  0.020  1.388
 23Y  CC2  CC3   aromatic  1.390  0.020  1.390
 23Y  OG2  CG3   single    1.439  0.020  1.439
 23Y  CG4  CC6   single    1.510  0.020  1.510
 23Y  CG4  CG3   single    1.565  0.020  1.565
 23Y  CC6  CC5   aromatic  1.390  0.020  1.390
 23Y  CG3  CB6   single    1.501  0.020  1.501
 23Y  CC3  CC4   aromatic  1.393  0.020  1.393
 23Y  CC5  CC4   aromatic  1.391  0.020  1.391
 23Y  CC4  OC4   single    1.347  0.020  1.347
 23Y  CB6  CB5   aromatic  1.389  0.020  1.389
 23Y  CB6  CB1   aromatic  1.394  0.020  1.394
 23Y  CB5  CB4   aromatic  1.388  0.020  1.388
 23Y  CB1  CB2   aromatic  1.383  0.020  1.383
 23Y  CB4  CB3   aromatic  1.391  0.020  1.391
 23Y  CB2  CB3   aromatic  1.395  0.020  1.395
 23Y  CB3  OB3   single    1.347  0.020  1.347
 23Y  CG9  HCG9  single    0.930  0.020  1.080
 23Y  CG3  HCG3  single    0.970  0.020  1.090
 23Y  CG7  HCG7  single    0.930  0.020  1.080
 23Y  CG4  HCG4  single    0.970  0.020  1.090
 23Y  CB1  HCB1  single    0.930  0.020  1.080
 23Y  CB2  HCB2  single    0.930  0.020  1.080
 23Y  OB3  HOB3  single    0.850  0.020  0.980
 23Y  CB4  HCB4  single    0.930  0.020  1.080
 23Y  CB5  HCB5  single    0.930  0.020  1.080
 23Y  CC1  HCC1  single    0.930  0.020  1.080
 23Y  OC2  HOC2  single    0.850  0.020  0.980
 23Y  CC3  HCC3  single    0.930  0.020  1.080
 23Y  OC4  HOC4  single    0.850  0.020  0.980
 23Y  CC5  HCC5  single    0.930  0.020  1.080
 23Y  CD1  HCD1  single    0.930  0.020  1.080
 23Y  CD2  HCD2  single    0.930  0.020  1.080
 23Y  CE1  HCE1  single    0.930  0.020  1.080
 23Y  OE2  HOE2  single    0.850  0.020  0.980
 23Y  CE3  HCE3  single    0.930  0.020  1.080
 23Y  CE4  HCE4  single    0.930  0.020  1.080
 23Y  CE6  HCE6  single    0.930  0.020  1.080
 23Y  CF5  HCF5  single    0.970  0.020  1.090
 23Y  CF1  HCF1  single    0.970  0.020  1.090
 23Y  CF2  HCF2  single    0.970  0.020  1.090
 23Y  OF2  HOF2  single    0.850  0.020  0.980
 23Y  CF3  HCF3  single    0.970  0.020  1.090
 23Y  OF3  HOF3  single    0.850  0.020  0.980
 23Y  CF4  HCF4  single    0.970  0.020  1.090
 23Y  OF4  HOF4  single    0.850  0.020  0.980
 23Y  CF6  HF61  single    0.970  0.020  1.090
 23Y  CF6  HF62  single    0.970  0.020  1.090
 23Y  OF6  HCF6  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
 23Y  CG5   CG1  OG2   113.34  3.000
 23Y  OG2   CG1  CG9   123.41  3.000
 23Y  CG5   CG1  CG9   123.25  3.000
 23Y  HCG9  CG9  CG8   122.87  3.000
 23Y  HCG9  CG9  CG1   121.03  3.000
 23Y  CG8   CG9  CG1   116.07  3.000
 23Y  OF1   CG8  CG7   115.47  3.000
 23Y  CG7   CG8  CG9   121.81  3.000
 23Y  OF1   CG8  CG9   122.71  3.000
 23Y  CG3   OG2  CG1   109.11  3.000
 23Y  HCG3  CG3  CB6   109.28  3.000
 23Y  HCG3  CG3  CG4   110.40  3.000
 23Y  CB6   CG3  CG4   113.14  3.000
 23Y  HCG3  CG3  OG2   107.18  3.000
 23Y  CB6   CG3  OG2   110.09  3.000
 23Y  CG4   CG3  OG2   106.55  3.000
 23Y  CG4   CG5  CG6   130.65  3.000
 23Y  CG4   CG5  CG1   108.91  3.000
 23Y  CG6   CG5  CG1   120.42  3.000
 23Y  CD1   CG6  CG7   123.40  3.000
 23Y  CD1   CG6  CG5   119.14  3.000
 23Y  CG7   CG6  CG5   117.46  3.000
 23Y  HCG7  CG7  CG6   120.74  3.000
 23Y  HCG7  CG7  CG8   118.29  3.000
 23Y  CG6   CG7  CG8   120.97  3.000
 23Y  HCG4  CG4  CC6   108.06  3.000
 23Y  HCG4  CG4  CG5   111.24  3.000
 23Y  CC6   CG4  CG5   114.46  3.000
 23Y  HCG4  CG4  CG3   109.04  3.000
 23Y  CC6   CG4  CG3   112.61  3.000
 23Y  CG5   CG4  CG3   101.26  3.000
 23Y  HCB1  CB1  CB6   120.63  3.000
 23Y  HCB1  CB1  CB2   118.32  3.000
 23Y  CB6   CB1  CB2   121.06  3.000
 23Y  HCB2  CB2  CB3   119.67  3.000
 23Y  HCB2  CB2  CB1   120.22  3.000
 23Y  CB3   CB2  CB1   120.11  3.000
 23Y  CB4   CB3  OB3   122.90  3.000
 23Y  OB3   CB3  CB2   117.70  3.000
 23Y  CB4   CB3  CB2   119.40  3.000
 23Y  HOB3  OB3  CB3   110.48  3.000
 23Y  HCB4  CB4  CB5   119.82  3.000
 23Y  HCB4  CB4  CB3   120.37  3.000
 23Y  CB5   CB4  CB3   119.80  3.000
 23Y  HCB5  CB5  CB6   119.82  3.000
 23Y  HCB5  CB5  CB4   118.83  3.000
 23Y  CB6   CB5  CB4   121.35  3.000
 23Y  CB5   CB6  CB1   118.28  3.000
 23Y  CB1   CB6  CG3   121.63  3.000
 23Y  CB5   CB6  CG3   120.05  3.000
 23Y  HCC1  CC1  CC6   120.48  3.000
 23Y  HCC1  CC1  CC2   119.87  3.000
 23Y  CC6   CC1  CC2   119.65  3.000
 23Y  CC3   CC2  OC2   122.14  3.000
 23Y  CC3   CC2  CC1   120.36  3.000
 23Y  OC2   CC2  CC1   117.50  3.000
 23Y  HOC2  OC2  CC2   110.68  3.000
 23Y  HCC3  CC3  CC4   120.23  3.000
 23Y  HCC3  CC3  CC2   120.36  3.000
 23Y  CC4   CC3  CC2   119.41  3.000
 23Y  CC5   CC4  OC4   117.62  3.000
 23Y  OC4   CC4  CC3   121.76  3.000
 23Y  CC5   CC4  CC3   120.62  3.000
 23Y  HOC4  OC4  CC4   110.59  3.000
 23Y  HCC5  CC5  CC6   120.95  3.000
 23Y  HCC5  CC5  CC4   119.64  3.000
 23Y  CC6   CC5  CC4   119.41  3.000
 23Y  CC5   CC6  CC1   120.56  3.000
 23Y  CC5   CC6  CG4   120.48  3.000
 23Y  CC1   CC6  CG4   118.94  3.000
 23Y  HCD1  CD1  CD2   118.78  3.000
 23Y  HCD1  CD1  CG6   114.87  3.000
 23Y  CD2   CD1  CG6   126.35  3.000
 23Y  HCD2  CD2  CE5   114.52  3.000
 23Y  HCD2  CD2  CD1   119.28  3.000
 23Y  CE5   CD2  CD1   126.21  3.000
 23Y  HCE1  CE1  CE6   119.57  3.000
 23Y  HCE1  CE1  CE2   120.18  3.000
 23Y  CE6   CE1  CE2   120.25  3.000
 23Y  CE3   CE2  OE2   118.10  3.000
 23Y  OE2   CE2  CE1   122.62  3.000
 23Y  CE3   CE2  CE1   119.27  3.000
 23Y  HOE2  OE2  CE2   110.55  3.000
 23Y  HCE3  CE3  CE4   120.30  3.000
 23Y  HCE3  CE3  CE2   119.91  3.000
 23Y  CE4   CE3  CE2   119.78  3.000
 23Y  HCE4  CE4  CE5   119.33  3.000
 23Y  HCE4  CE4  CE3   118.75  3.000
 23Y  CE5   CE4  CE3   121.93  3.000
 23Y  CE6   CE5  CE4   117.32  3.000
 23Y  CE6   CE5  CD2   123.60  3.000
 23Y  CE4   CE5  CD2   119.08  3.000
 23Y  HCE6  CE6  CE5   120.51  3.000
 23Y  HCE6  CE6  CE1   118.05  3.000
 23Y  CE5   CE6  CE1   121.44  3.000
 23Y  HCF5  CF5  CF6   108.71  3.000
 23Y  HCF5  CF5  CF4   108.65  3.000
 23Y  CF6   CF5  CF4   113.07  3.000
 23Y  HCF5  CF5  OF    110.00  3.000
 23Y  CF6   CF5  OF    107.76  3.000
 23Y  CF4   CF5  OF    108.63  3.000
 23Y  CF1   OF   CF5   112.57  3.000
 23Y  HCF1  CF1  CF2   109.96  3.000
 23Y  HCF1  CF1  OF1   110.46  3.000
 23Y  CF2   CF1  OF1   107.88  3.000
 23Y  HCF1  CF1  OF    110.41  3.000
 23Y  OF1   CF1  OF    108.34  3.000
 23Y  CF2   CF1  OF    109.73  3.000
 23Y  CF1   OF1  CG8   119.50  3.000
 23Y  HCF2  CF2  CF3   108.88  3.000
 23Y  HCF2  CF2  OF2   111.75  3.000
 23Y  CF3   CF2  OF2   107.83  3.000
 23Y  HCF2  CF2  CF1   107.92  3.000
 23Y  OF2   CF2  CF1   111.81  3.000
 23Y  CF3   CF2  CF1   108.58  3.000
 23Y  HOF2  OF2  CF2   108.79  3.000
 23Y  HCF3  CF3  CF4   107.54  3.000
 23Y  HCF3  CF3  OF3   110.74  3.000
 23Y  CF4   CF3  OF3   107.57  3.000
 23Y  HCF3  CF3  CF2   108.01  3.000
 23Y  CF4   CF3  CF2   110.94  3.000
 23Y  OF3   CF3  CF2   111.95  3.000
 23Y  HOF3  OF3  CF3   108.58  3.000
 23Y  HCF4  CF4  OF4   111.16  3.000
 23Y  HCF4  CF4  CF3   108.65  3.000
 23Y  OF4   CF4  CF3   111.32  3.000
 23Y  HCF4  CF4  CF5   108.20  3.000
 23Y  CF3   CF4  CF5   109.06  3.000
 23Y  OF4   CF4  CF5   108.39  3.000
 23Y  HOF4  OF4  CF4   108.17  3.000
 23Y  HF62  CF6  HF61  107.13  3.000
 23Y  HF62  CF6  OF6   112.01  3.000
 23Y  HF61  CF6  OF6   111.77  3.000
 23Y  HF62  CF6  CF5   109.11  3.000
 23Y  HF61  CF6  CF5   108.40  3.000
 23Y  OF6   CF6  CF5   108.33  3.000
 23Y  HCF6  OF6  CF6   108.02  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
 23Y  CONST_01  CG7   CG8  CG9  CG1     0.00   0.0  0
 23Y  CONST_02  CG7   CG6  CG5  CG1     0.00   0.0  0
 23Y  CONST_03  CG6   CG7  CG8  CG9     0.00   0.0  0
 23Y  CONST_04  CG6   CG5  CG1  CG9     0.00   0.0  0
 23Y  CONST_05  CG5   CG6  CG7  CG8     0.00   0.0  0
 23Y  CONST_06  CG5   CG1  CG9  CG8     0.00   0.0  0
 23Y  CONST_07  CB4   CB5  CB6  CB1     0.00   0.0  0
 23Y  CONST_08  CB4   CB3  CB2  CB1     0.00   0.0  0
 23Y  CONST_09  CB5   CB6  CB1  CB2     0.00   0.0  0
 23Y  CONST_10  CB5   CB4  CB3  CB2     0.00   0.0  0
 23Y  CONST_11  CB6   CB5  CB4  CB3     0.00   0.0  0
 23Y  CONST_12  CB6   CB1  CB2  CB3     0.00   0.0  0
 23Y  CONST_13  CC4   CC3  CC2  CC1     0.00   0.0  0
 23Y  CONST_14  CC4   CC5  CC6  CC1     0.00   0.0  0
 23Y  CONST_15  CC5   CC6  CC1  CC2     0.00   0.0  0
 23Y  CONST_16  CC5   CC4  CC3  CC2     0.00   0.0  0
 23Y  CONST_17  CC6   CC1  CC2  CC3     0.00   0.0  0
 23Y  CONST_18  CC6   CC5  CC4  CC3     0.00   0.0  0
 23Y  CONST_19  CE4   CE3  CE2  CE1     0.00   0.0  0
 23Y  CONST_20  CE4   CE5  CE6  CE1     0.00   0.0  0
 23Y  CONST_21  CE5   CE4  CE3  CE2     0.00   0.0  0
 23Y  CONST_22  CE5   CE6  CE1  CE2     0.00   0.0  0
 23Y  CONST_23  CE6   CE5  CE4  CE3     0.00   0.0  0
 23Y  CONST_24  CE6   CE1  CE2  CE3     0.00   0.0  0
 23Y  CONST_25  CB4   CB5  CB6  CG3   180.00   0.0  0
 23Y  CONST_26  CB2   CB1  CB6  CG3   180.00   0.0  0
 23Y  CONST_27  CC2   CC1  CC6  CG4   180.00   0.0  0
 23Y  CONST_28  CC4   CC5  CC6  CG4   180.00   0.0  0
 23Y  CONST_29  OF1   CG8  CG9  CG1   180.00   0.0  0
 23Y  CONST_30  CD1   CG6  CG5  CG1   180.00   0.0  0
 23Y  CONST_31  CD1   CG6  CG7  CG8   180.00   0.0  0
 23Y  CONST_32  OF1   CG8  CG7  CG6   180.00   0.0  0
 23Y  CONST_33  CD1   CG6  CG5  CG4     0.00   0.0  0
 23Y  CONST_34  OB3   CB3  CB2  CB1   180.00   0.0  0
 23Y  CONST_35  CB5   CB4  CB3  OB3   180.00   0.0  0
 23Y  CONST_36  OC4   CC4  CC3  CC2   180.00   0.0  0
 23Y  CONST_37  CC6   CC1  CC2  OC2   180.00   0.0  0
 23Y  CONST_38  CC4   CC3  CC2  OC2   180.00   0.0  0
 23Y  CONST_39  CC6   CC5  CC4  OC4   180.00   0.0  0
 23Y  CONST_40  CE3   CE4  CE5  CD2   180.00   0.0  0
 23Y  CONST_41  CE1   CE6  CE5  CD2   180.00   0.0  0
 23Y  CONST_42  CE4   CE3  CE2  OE2   180.00   0.0  0
 23Y  CONST_43  CE6   CE1  CE2  OE2   180.00   0.0  0
 23Y  CONST_44  HCG7  CG7  CG8  CG9   180.00   0.0  0
 23Y  CONST_45  HCG9  CG9  CG1  OG2     0.00   0.0  0
 23Y  CONST_46  HCB5  CB5  CB6  CG3     0.00   0.0  0
 23Y  CONST_47  HCB1  CB1  CB6  CG3     0.00   0.0  0
 23Y  CONST_48  HCC1  CC1  CC6  CG4     0.00   0.0  0
 23Y  CONST_49  HCC5  CC5  CC6  CG4     0.00   0.0  0
 23Y  CONST_50  HCB4  CB4  CB3  CB2   180.00   0.0  0
 23Y  CONST_51  HCB2  CB2  CB3  CB4   180.00   0.0  0
 23Y  CONST_52  HCC3  CC3  CC2  CC1   180.00   0.0  0
 23Y  CONST_53  HCE3  CE3  CE2  CE1   180.00   0.0  0
 23Y  CONST_54  HCE4  CE4  CE3  CE2   180.00   0.0  0
 23Y  CONST_55  HCE6  CE6  CE1  CE2   180.00   0.0  0
 23Y  CONST_56  HCE1  CE1  CE2  CE3   180.00   0.0  0
 23Y  Var_01    CG5   CG1  OG2  CG3     5.35  30.0  1
 23Y  Var_02    CE5   CD2  CD1  CG6  -179.00   0.0  2
 23Y  Var_03    CD2   CD1  CG6  CG5   176.77  30.0  2
 23Y  Var_04    CE4   CE5  CD2  CD1  -174.82  30.0  2

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
 23Y  chir_01  CG3  OG2  CG4  CB6  negativ
 23Y  chir_02  CG4  CG3  CC6  CG5  negativ
 23Y  chir_03  CF5  CF4  CF6  OF   negativ
 23Y  chir_04  CF1  OF   OF1  CF2  negativ
 23Y  chir_05  CF2  OF2  CF1  CF3  negativ
 23Y  chir_06  CF3  OF3  CF2  CF4  positiv
 23Y  chir_07  CF4  OF4  CF3  CF5  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
 23Y  plan-1  CG3   0.020
 23Y  plan-1  CB1   0.020
 23Y  plan-1  CB2   0.020
 23Y  plan-1  CB3   0.020
 23Y  plan-1  OB3   0.020
 23Y  plan-1  CB4   0.020
 23Y  plan-1  CB5   0.020
 23Y  plan-1  CB6   0.020
 23Y  plan-1  HCB1  0.020
 23Y  plan-1  HCB2  0.020
 23Y  plan-1  HCB4  0.020
 23Y  plan-1  HCB5  0.020
 23Y  plan-2  CG4   0.020
 23Y  plan-2  CC1   0.020
 23Y  plan-2  CC2   0.020
 23Y  plan-2  OC2   0.020
 23Y  plan-2  CC3   0.020
 23Y  plan-2  CC4   0.020
 23Y  plan-2  OC4   0.020
 23Y  plan-2  CC5   0.020
 23Y  plan-2  CC6   0.020
 23Y  plan-2  HCC1  0.020
 23Y  plan-2  HCC3  0.020
 23Y  plan-2  HCC5  0.020
 23Y  plan-3  CG1   0.020
 23Y  plan-3  CG9   0.020
 23Y  plan-3  CG8   0.020
 23Y  plan-3  OG2   0.020
 23Y  plan-3  CG5   0.020
 23Y  plan-3  CG6   0.020
 23Y  plan-3  CG7   0.020
 23Y  plan-3  CG4   0.020
 23Y  plan-3  CD1   0.020
 23Y  plan-3  OF1   0.020
 23Y  plan-3  HCG9  0.020
 23Y  plan-3  HCG7  0.020
 23Y  plan-4  CD2   0.020
 23Y  plan-4  CE1   0.020
 23Y  plan-4  CE2   0.020
 23Y  plan-4  OE2   0.020
 23Y  plan-4  CE3   0.020
 23Y  plan-4  CE4   0.020
 23Y  plan-4  CE5   0.020
 23Y  plan-4  CE6   0.020
 23Y  plan-4  HCE1  0.020
 23Y  plan-4  HCE3  0.020
 23Y  plan-4  HCE4  0.020
 23Y  plan-4  HCE6  0.020
 23Y  plan-5  CG6   0.020
 23Y  plan-5  CD1   0.020
 23Y  plan-5  CD2   0.020
 23Y  plan-5  CE5   0.020
 23Y  plan-5  HCD1  0.020
 23Y  plan-5  HCD2  0.020

