# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 08:14:13 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC
#
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
 ERT  ERT  'methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate'  ligand  80  43  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ERT
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
 ERT  O11   O  OH1   0  -0.615  -1.8786   3.2311  -0.7972
 ERT  C11   C  CR6   0   0.375  -1.4948   2.0458  -0.3366
 ERT  C18   C  CR66  0  -0.198  -2.2796   0.9027  -0.4448
 ERT  C17   C  CR66  0  -0.226  -1.8281  -0.3227   0.0959
 ERT  C6    C  CR6   0   0.367  -0.5942  -0.3693   0.7418
 ERT  O6    O  OH1   0  -0.606  -0.1190  -1.4734   1.2980
 ERT  C5    C  CR6   0   0.421  -2.6361  -1.5396  -0.0025
 ERT  O5    O  O     0  -0.456  -2.2109  -2.5894   0.4844
 ERT  C16   C  CR66  0  -0.129  -3.9387  -1.4738  -0.6867
 ERT  C4    C  CR6   0   0.408  -4.7636  -2.6134  -0.8341
 ERT  O4    O  O2    0  -0.434  -4.3422  -3.7710  -0.3357
 ERT  C40   C  CH3   0  -0.447  -5.1357  -4.9353  -0.4995
 ERT  C3    C  CR16  0  -0.380  -5.9888  -2.4921  -1.4977
 ERT  C2    C  CR16  0  -0.213  -6.3982  -1.2750  -2.0056
 ERT  C15   C  CR66  0  -0.014  -4.3867  -0.2491  -1.2162
 ERT  C1    C  CR16  0  -0.304  -5.6050  -0.1482  -1.8690
 ERT  C12   C  CR6   0   0.391  -3.5718   0.9803  -1.0990
 ERT  O12   O  O     0  -0.456  -3.9940   2.0442  -1.5543
 ERT  C19   C  CR6   0   0.024  -0.2298   1.9865   0.2969
 ERT  C10   C  CH1   0  -0.443   0.5571   3.2724   0.3702
 ERT  C21   C  C     0   0.612  -0.1347   4.1893   1.3649
 ERT  O13   O  O     0  -0.433  -0.5680   3.8205   2.4279
 ERT  O10   O  O2    0  -0.442  -0.2006   5.4362   0.9350
 ERT  C22   C  CH3   0  -0.428  -0.7901   6.4034   1.8063
 ERT  C20   C  CR6   0  -0.070   0.2025   0.8026   0.8416
 ERT  C7    C  CH1   0   0.007   1.5408   0.6820   1.5193
 ERT  C8    C  CH2   0  -0.540   2.1462   2.0372   1.8510
 ERT  C9    C  CT    0   0.246   2.0478   3.0460   0.7133
 ERT  C13   C  CH2   0  -0.447   2.7451   4.3661   1.0772
 ERT  C14   C  CH3   0  -0.687   4.2614   4.2580   1.1845
 ERT  O9    O  OH1   0  -0.677   2.5918   2.5319  -0.4881
 ERT  O7    O  O2    0  -0.504   2.3297  -0.0956   0.6398
 ERT  C1'   C  CH1   0   0.256   3.5387  -0.6016   1.1440
 ERT  C2'   C  CH2   0  -0.472   3.5029  -2.1199   1.1340
 ERT  C3'   C  CH1   0  -0.048   3.5031  -2.6747  -0.2897
 ERT  N3'   N  NT    0  -0.415   3.4917  -4.1333  -0.2935
 ERT  C7'   C  CH3   0  -0.530   2.2739  -4.6523   0.3011
 ERT  C8'   C  CH3   0  -0.534   3.6678  -4.6933  -1.6195
 ERT  C4'   C  CH1   0  -0.006   4.7031  -2.0821  -1.0318
 ERT  O4'   O  OH1   0  -0.670   5.8814  -2.6088  -0.4718
 ERT  C5'   C  CH1   0   0.017   4.6436  -0.5531  -0.9569
 ERT  O5'   O  O2    0  -0.503   4.5950  -0.0863   0.3875
 ERT  C6'   C  CH3   0  -0.705   5.8340   0.1153  -1.6144
 ERT  H11   H  HOH1  0   0.488  -2.7694   3.1160  -1.2063
 ERT  HO6   H  HOH1  0   0.483  -0.7888  -2.1837   1.1349
 ERT  H401  H  HCH3  0   0.239  -6.1013  -4.8438   0.0024
 ERT  H402  H  HCH3  0   0.239  -5.2982  -5.1705  -1.5533
 ERT  H403  H  HCH3  0   0.269  -4.5761  -5.7447  -0.0393
 ERT  H4    H  HCR6  0   0.303  -6.6343  -3.3494  -1.6230
 ERT  H3    H  HCR6  0   0.282  -7.3500  -1.2085  -2.5152
 ERT  H2    H  HCR6  0   0.273  -5.9336   0.8001  -2.2681
 ERT  H10   H  HCH1  0   0.308   0.5375   3.7613  -0.6077
 ERT  H221  H  HCH3  0   0.255  -0.7674   7.3443   1.2651
 ERT  H222  H  HCH3  0   0.243  -1.8219   6.1465   2.0440
 ERT  H223  H  HCH3  0   0.242  -0.2203   6.5020   2.7299
 ERT  H7    H  HCH1  0   0.252   1.4040   0.1454   2.4672
 ERT  H81   H  HCH2  0   0.269   3.1849   1.8996   2.1645
 ERT  H82   H  HCH2  0   0.271   1.6354   2.4327   2.7312
 ERT  H131  H  HCH2  0   0.228   2.3530   4.7424   2.0268
 ERT  H132  H  HCH2  0   0.241   2.5018   5.1154   0.3187
 ERT  H141  H  HCH3  0   0.228   4.5800   3.5536   1.9536
 ERT  H142  H  HCH3  0   0.224   4.7158   3.9562   0.2405
 ERT  H143  H  HCH3  0   0.244   4.6845   5.2276   1.4461
 ERT  HO9   H  HOH1  0   0.448   3.3585   1.9885  -0.2804
 ERT  H1'   H  HCH1  0   0.242   3.7086  -0.2492   2.1675
 ERT  H2'1  H  HCH2  0   0.236   4.3707  -2.5031   1.6757
 ERT  H2'2  H  HCH2  0   0.254   2.6168  -2.4277   1.6879
 ERT  H3'   H  HCH1  0   0.208   2.6051  -2.2953  -0.8122
 ERT  H7'1  H  HCH3  0   0.235   2.2530  -5.7372   0.1982
 ERT  H7'2  H  HCH3  0   0.236   2.2226  -4.4345   1.3667
 ERT  H7'3  H  HCH3  0   0.189   1.3584  -4.2531  -0.1649
 ERT  H8'1  H  HCH3  0   0.239   4.6620  -4.4803  -2.0099
 ERT  H8'2  H  HCH3  0   0.236   3.5731  -5.7781  -1.5658
 ERT  H8'3  H  HCH3  0   0.190   2.9292  -4.3336  -2.3534
 ERT  H4'   H  HCH1  0   0.233   4.6265  -2.3274  -2.1002
 ERT  H1    H  HOH1  0   0.453   6.6232  -2.3770  -1.0382
 ERT  H5'   H  HCH1  0   0.218   3.7359  -0.2434  -1.4925
 ERT  H6'1  H  HCH3  0   0.238   5.9140  -0.1951  -2.6566
 ERT  H6'2  H  HCH3  0   0.244   5.7266   1.2004  -1.6031
 ERT  H6'3  H  HCH3  0   0.229   6.7700  -0.1288  -1.1095

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
 ERT  O11  C11   single    1.328  0.020  1.328
 ERT  O11  H11   single    0.850  0.020  0.980
 ERT  C11  C18   aromatic  1.391  0.020  1.391
 ERT  C11  C19   aromatic  1.416  0.020  1.416
 ERT  C18  C17   aromatic  1.413  0.020  1.413
 ERT  C18  C12   single    1.450  0.020  1.450
 ERT  C17  C6    aromatic  1.394  0.020  1.394
 ERT  C17  C5    single    1.464  0.020  1.464
 ERT  C6   O6    single    1.324  0.020  1.324
 ERT  C6   C20   aromatic  1.421  0.020  1.421
 ERT  O6   HO6   single    0.850  0.020  0.980
 ERT  C5   O5    double    1.233  0.020  1.233
 ERT  C5   C16   single    1.473  0.020  1.473
 ERT  C16  C4    aromatic  1.415  0.020  1.415
 ERT  C16  C15   aromatic  1.408  0.020  1.408
 ERT  C4   O4    single    1.329  0.020  1.329
 ERT  C4   C3    aromatic  1.399  0.020  1.399
 ERT  O4   C40   single    1.418  0.020  1.418
 ERT  C40  H401  single    0.970  0.020  1.090
 ERT  C40  H402  single    0.970  0.020  1.090
 ERT  C40  H403  single    0.970  0.020  1.090
 ERT  C3   C2    aromatic  1.381  0.020  1.381
 ERT  C3   H4    single    0.930  0.020  1.080
 ERT  C2   C1    aromatic  1.385  0.020  1.385
 ERT  C2   H3    single    0.930  0.020  1.080
 ERT  C15  C1    aromatic  1.386  0.020  1.386
 ERT  C15  C12   single    1.480  0.020  1.480
 ERT  C1   H2    single    0.930  0.020  1.080
 ERT  C12  O12   double    1.232  0.020  1.232
 ERT  C19  C10   single    1.509  0.020  1.509
 ERT  C19  C20   aromatic  1.373  0.020  1.373
 ERT  C10  C21   single    1.519  0.020  1.519
 ERT  C10  C9    single    1.546  0.020  1.546
 ERT  C10  H10   single    0.970  0.020  1.090
 ERT  C21  O13   double    1.206  0.020  1.206
 ERT  C21  O10   single    1.321  0.020  1.321
 ERT  O10  C22   single    1.429  0.020  1.429
 ERT  C22  H221  single    0.970  0.020  1.090
 ERT  C22  H222  single    0.970  0.020  1.090
 ERT  C22  H223  single    0.970  0.020  1.090
 ERT  C20  C7    single    1.505  0.020  1.505
 ERT  C7   C8    single    1.521  0.020  1.521
 ERT  C7   O7    single    1.414  0.020  1.414
 ERT  C7   H7    single    0.970  0.020  1.090
 ERT  C8   C9    single    1.524  0.020  1.524
 ERT  C8   H81   single    0.970  0.020  1.090
 ERT  C8   H82   single    0.970  0.020  1.090
 ERT  C9   C13   single    1.537  0.020  1.537
 ERT  C9   O9    single    1.415  0.020  1.415
 ERT  C13  C14   single    1.524  0.020  1.524
 ERT  C13  H131  single    0.970  0.020  1.090
 ERT  C13  H132  single    0.970  0.020  1.090
 ERT  C14  H141  single    0.970  0.020  1.090
 ERT  C14  H142  single    0.970  0.020  1.090
 ERT  C14  H143  single    0.970  0.020  1.090
 ERT  O9   HO9   single    0.850  0.020  0.980
 ERT  O7   C1'   single    1.404  0.020  1.404
 ERT  C1'  C2'   single    1.519  0.020  1.519
 ERT  C1'  O5'   single    1.398  0.020  1.398
 ERT  C1'  H1'   single    0.970  0.020  1.090
 ERT  C2'  C3'   single    1.528  0.020  1.528
 ERT  C2'  H2'1  single    0.970  0.020  1.090
 ERT  C2'  H2'2  single    0.970  0.020  1.090
 ERT  C3'  N3'   single    1.459  0.020  1.459
 ERT  C3'  C4'   single    1.530  0.020  1.530
 ERT  C3'  H3'   single    0.970  0.020  1.090
 ERT  N3'  C7'   single    1.451  0.020  1.451
 ERT  N3'  C8'   single    1.450  0.020  1.450
 ERT  C7'  H7'1  single    0.970  0.020  1.090
 ERT  C7'  H7'2  single    0.970  0.020  1.090
 ERT  C7'  H7'3  single    0.970  0.020  1.090
 ERT  C8'  H8'1  single    0.970  0.020  1.090
 ERT  C8'  H8'2  single    0.970  0.020  1.090
 ERT  C8'  H8'3  single    0.970  0.020  1.090
 ERT  C4'  O4'   single    1.407  0.020  1.407
 ERT  C4'  C5'   single    1.532  0.020  1.532
 ERT  C4'  H4'   single    0.970  0.020  1.090
 ERT  O4'  H1    single    0.850  0.020  0.980
 ERT  C5'  O5'   single    1.424  0.020  1.424
 ERT  C5'  C6'   single    1.515  0.020  1.515
 ERT  C5'  H5'   single    0.970  0.020  1.090
 ERT  C6'  H6'1  single    0.970  0.020  1.090
 ERT  C6'  H6'2  single    0.970  0.020  1.090
 ERT  C6'  H6'3  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
 ERT  H11   O11  C11   107.49  3.000
 ERT  C19   C11  C18   120.29  3.000
 ERT  C19   C11  O11   116.78  3.000
 ERT  C18   C11  O11   122.92  3.000
 ERT  C12   C18  C17   120.23  3.000
 ERT  C12   C18  C11   119.59  3.000
 ERT  C17   C18  C11   120.18  3.000
 ERT  C5    C17  C6    119.48  3.000
 ERT  C5    C17  C18   121.24  3.000
 ERT  C6    C17  C18   119.28  3.000
 ERT  C20   C6   O6    117.19  3.000
 ERT  C20   C6   C17   120.11  3.000
 ERT  O6    C6   C17   122.70  3.000
 ERT  HO6   O6   C6    106.63  3.000
 ERT  C16   C5   O5    121.77  3.000
 ERT  C16   C5   C17   118.83  3.000
 ERT  O5    C5   C17   119.40  3.000
 ERT  C15   C16  C4    118.43  3.000
 ERT  C15   C16  C5    119.68  3.000
 ERT  C4    C16  C5    121.88  3.000
 ERT  C3    C4   O4    122.09  3.000
 ERT  C3    C4   C16   119.37  3.000
 ERT  O4    C4   C16   118.54  3.000
 ERT  C40   O4   C4    119.62  3.000
 ERT  H403  C40  H402  108.96  3.000
 ERT  H403  C40  H401  108.85  3.000
 ERT  H402  C40  H401  109.27  3.000
 ERT  H403  C40  O4    105.93  3.000
 ERT  H402  C40  O4    111.81  3.000
 ERT  H401  C40  O4    111.89  3.000
 ERT  H4    C3   C2    118.66  3.000
 ERT  H4    C3   C4    120.63  3.000
 ERT  C2    C3   C4    120.71  3.000
 ERT  H3    C2   C1    120.03  3.000
 ERT  H3    C2   C3    119.24  3.000
 ERT  C1    C2   C3    120.74  3.000
 ERT  C12   C15  C1    117.45  3.000
 ERT  C12   C15  C16   121.19  3.000
 ERT  C1    C15  C16   121.36  3.000
 ERT  H2    C1   C15   120.36  3.000
 ERT  H2    C1   C2    120.25  3.000
 ERT  C15   C1   C2    119.39  3.000
 ERT  O12   C12  C15   119.97  3.000
 ERT  O12   C12  C18   121.22  3.000
 ERT  C15   C12  C18   118.81  3.000
 ERT  C20   C19  C10   123.45  3.000
 ERT  C20   C19  C11   119.66  3.000
 ERT  C10   C19  C11   116.86  3.000
 ERT  H10   C10  C9    106.33  3.000
 ERT  H10   C10  C21   107.91  3.000
 ERT  C9    C10  C21   112.46  3.000
 ERT  H10   C10  C19   109.16  3.000
 ERT  C9    C10  C19   112.87  3.000
 ERT  C21   C10  C19   107.97  3.000
 ERT  O10   C21  O13   123.91  3.000
 ERT  O10   C21  C10   112.30  3.000
 ERT  O13   C21  C10   123.79  3.000
 ERT  C22   O10  C21   117.46  3.000
 ERT  H223  C22  H222  109.37  3.000
 ERT  H223  C22  H221  109.46  3.000
 ERT  H222  C22  H221  109.44  3.000
 ERT  H223  C22  O10   111.24  3.000
 ERT  H222  C22  O10   111.35  3.000
 ERT  H221  C22  O10   105.90  3.000
 ERT  C7    C20  C19   121.85  3.000
 ERT  C7    C20  C6    117.67  3.000
 ERT  C19   C20  C6    120.45  3.000
 ERT  H7    C7   O7    109.73  3.000
 ERT  H7    C7   C8    107.27  3.000
 ERT  O7    C7   C8    113.80  3.000
 ERT  H7    C7   C20   108.49  3.000
 ERT  O7    C7   C20   105.07  3.000
 ERT  C8    C7   C20   112.39  3.000
 ERT  H82   C8   H81   105.00  3.000
 ERT  H82   C8   C9    109.38  3.000
 ERT  H81   C8   C9    111.02  3.000
 ERT  H82   C8   C7    108.20  3.000
 ERT  H81   C8   C7    109.18  3.000
 ERT  C9    C8   C7    113.66  3.000
 ERT  O9    C9   C13   109.79  3.000
 ERT  O9    C9   C8    111.62  3.000
 ERT  C13   C9   C8    111.27  3.000
 ERT  O9    C9   C10   103.61  3.000
 ERT  C13   C9   C10   111.36  3.000
 ERT  C8    C9   C10   108.96  3.000
 ERT  H132  C13  H131  106.65  3.000
 ERT  H132  C13  C14   108.59  3.000
 ERT  H131  C13  C14   108.65  3.000
 ERT  H132  C13  C9    108.87  3.000
 ERT  H131  C13  C9    109.78  3.000
 ERT  C14   C13  C9    114.03  3.000
 ERT  H143  C14  H142  106.99  3.000
 ERT  H143  C14  H141  106.97  3.000
 ERT  H142  C14  H141  108.07  3.000
 ERT  H143  C14  C13   109.88  3.000
 ERT  H142  C14  C13   111.92  3.000
 ERT  H141  C14  C13   112.72  3.000
 ERT  HO9   O9   C9    109.15  3.000
 ERT  C1'   O7   C7    117.07  3.000
 ERT  H1'   C1'  O5'   105.65  3.000
 ERT  H1'   C1'  C2'   109.35  3.000
 ERT  O5'   C1'  C2'   112.51  3.000
 ERT  H1'   C1'  O7    110.67  3.000
 ERT  O5'   C1'  O7    108.87  3.000
 ERT  C2'   C1'  O7    109.73  3.000
 ERT  H2'2  C2'  H2'1  107.16  3.000
 ERT  H2'2  C2'  C3'   111.79  3.000
 ERT  H2'1  C2'  C3'   109.55  3.000
 ERT  H2'2  C2'  C1'   107.35  3.000
 ERT  H2'1  C2'  C1'   109.18  3.000
 ERT  C3'   C2'  C1'   111.66  3.000
 ERT  H3'   C3'  C4'   105.95  3.000
 ERT  H3'   C3'  N3'   109.60  3.000
 ERT  C4'   C3'  N3'   113.08  3.000
 ERT  H3'   C3'  C2'   108.40  3.000
 ERT  C4'   C3'  C2'   108.14  3.000
 ERT  N3'   C3'  C2'   111.44  3.000
 ERT  C8'   N3'  C7'   109.78  3.000
 ERT  C8'   N3'  C3'   112.80  3.000
 ERT  C7'   N3'  C3'   111.29  3.000
 ERT  H7'3  C7'  H7'2  107.59  3.000
 ERT  H7'3  C7'  H7'1  107.74  3.000
 ERT  H7'2  C7'  H7'1  106.89  3.000
 ERT  H7'3  C7'  N3'   113.23  3.000
 ERT  H7'2  C7'  N3'   111.65  3.000
 ERT  H7'1  C7'  N3'   109.48  3.000
 ERT  H8'3  C8'  H8'2  107.42  3.000
 ERT  H8'3  C8'  H8'1  108.02  3.000
 ERT  H8'2  C8'  H8'1  106.95  3.000
 ERT  H8'3  C8'  N3'   113.69  3.000
 ERT  H8'2  C8'  N3'   109.19  3.000
 ERT  H8'1  C8'  N3'   111.29  3.000
 ERT  H4'   C4'  C5'   105.52  3.000
 ERT  H4'   C4'  O4'   111.22  3.000
 ERT  C5'   C4'  O4'   112.75  3.000
 ERT  H4'   C4'  C3'   109.29  3.000
 ERT  C5'   C4'  C3'   109.41  3.000
 ERT  O4'   C4'  C3'   108.59  3.000
 ERT  H1    O4'  C4'   108.74  3.000
 ERT  H5'   C5'  C6'   108.25  3.000
 ERT  H5'   C5'  O5'   109.86  3.000
 ERT  C6'   C5'  O5'   106.97  3.000
 ERT  H5'   C5'  C4'   106.84  3.000
 ERT  C6'   C5'  C4'   112.86  3.000
 ERT  O5'   C5'  C4'   112.01  3.000
 ERT  C5'   O5'  C1'   114.58  3.000
 ERT  H6'3  C6'  H6'2  107.60  3.000
 ERT  H6'3  C6'  H6'1  108.40  3.000
 ERT  H6'2  C6'  H6'1  107.48  3.000
 ERT  H6'3  C6'  C5'   111.99  3.000
 ERT  H6'2  C6'  C5'   110.92  3.000
 ERT  H6'1  C6'  C5'   110.30  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
 ERT  CONST_01  C6    C17  C18  C11     0.00   0.0  0
 ERT  CONST_02  C6    C20  C19  C11     0.00   0.0  0
 ERT  CONST_03  C20   C19  C11  C18     0.00   0.0  0
 ERT  CONST_04  C20   C6   C17  C18     0.00   0.0  0
 ERT  CONST_05  C19   C11  C18  C17     0.00   0.0  0
 ERT  CONST_06  C19   C20  C6   C17     0.00   0.0  0
 ERT  CONST_07  C2    C3   C4   C16     0.00   0.0  0
 ERT  CONST_08  C2    C1   C15  C16     0.00   0.0  0
 ERT  CONST_09  C1    C15  C16  C4      0.00   0.0  0
 ERT  CONST_10  C1    C2   C3   C4      0.00   0.0  0
 ERT  CONST_11  C15   C16  C4   C3      0.00   0.0  0
 ERT  CONST_12  C15   C1   C2   C3      0.00   0.0  0
 ERT  CONST_13  C17   C18  C11  O11   180.00   0.0  0
 ERT  CONST_14  C12   C18  C11  O11     0.00   0.0  0
 ERT  CONST_15  C10   C19  C11  O11     0.00   0.0  0
 ERT  CONST_16  C20   C19  C11  O11   180.00   0.0  0
 ERT  CONST_17  O6    C6   C17  C18   180.00   0.0  0
 ERT  CONST_18  C5    C17  C6   O6      0.00   0.0  0
 ERT  CONST_19  C19   C20  C6   O6    180.00   0.0  0
 ERT  CONST_20  C7    C20  C6   O6      0.00   0.0  0
 ERT  CONST_21  O4    C4   C16  C5      0.00   0.0  0
 ERT  CONST_22  C15   C16  C4   O4    180.00   0.0  0
 ERT  CONST_23  C2    C3   C4   O4    180.00   0.0  0
 ERT  CONST_24  H4    C3   C4   C16   180.00   0.0  0
 ERT  CONST_25  H2    C1   C15  C16   180.00   0.0  0
 ERT  CONST_26  H3    C2   C3   C4    180.00   0.0  0
 ERT  Var_01    C3    C4   O4   C40     1.41  30.0  2
 ERT  Var_02    H401  C40  O4   C4    -63.08  30.0  3
 ERT  Var_03    H141  C14  C13  C9    -60.68  30.0  3
 ERT  Var_04    H7'1  C7'  N3'  C3'   174.68  30.0  3
 ERT  Var_05    H8'1  C8'  N3'  C3'    66.51  30.0  3
 ERT  Var_06    H221  C22  O10  C21  -178.80  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
 ERT  chir_01  C10  C19  C21  C9   negativ
 ERT  chir_02  C7   O7   C8   C20  negativ
 ERT  chir_03  C9   C13  C8   C10  negativ
 ERT  chir_04  C1'  O7   O5'  C2'  positiv
 ERT  chir_05  C3'  N3'  C4'  C2'  positiv
 ERT  chir_06  C4'  O4'  C5'  C3'  positiv
 ERT  chir_07  C5'  O5'  C4'  C6'  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
 ERT  plan-1  O11  0.020
 ERT  plan-1  C11  0.020
 ERT  plan-1  C18  0.020
 ERT  plan-1  C17  0.020
 ERT  plan-1  C6   0.020
 ERT  plan-1  O6   0.020
 ERT  plan-1  C5   0.020
 ERT  plan-1  O5   0.020
 ERT  plan-1  C16  0.020
 ERT  plan-1  C4   0.020
 ERT  plan-1  O4   0.020
 ERT  plan-1  C3   0.020
 ERT  plan-1  C2   0.020
 ERT  plan-1  C15  0.020
 ERT  plan-1  C1   0.020
 ERT  plan-1  C12  0.020
 ERT  plan-1  O12  0.020
 ERT  plan-1  C19  0.020
 ERT  plan-1  C10  0.020
 ERT  plan-1  C20  0.020
 ERT  plan-1  C7   0.020
 ERT  plan-1  H4   0.020
 ERT  plan-1  H3   0.020
 ERT  plan-1  H2   0.020
 ERT  plan-2  C10  0.020
 ERT  plan-2  C21  0.020
 ERT  plan-2  O13  0.020
 ERT  plan-2  O10  0.020

