# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 13:23:16 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-allopyranosyl]-2-deoxy-beta-D-allopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1
#
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
 AO3  AO3  '(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-5-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-allopyranosyl]-2-deoxy-beta-D-allopyranoside'  ligand  85  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AO3
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
 AO3  C1    C  CH1   0   0.341   3.5150   0.4474   0.4938
 AO3  C2    C  CH1   0  -0.153   4.8576  -0.2871   0.4805
 AO3  C3    C  CH1   0  -0.024   5.9184   0.5726   1.1610
 AO3  C4    C  CH1   0   0.019   5.9372   1.9734   0.5436
 AO3  C5    C  CH1   0  -0.012   4.5272   2.5760   0.5346
 AO3  C6    C  CH2   0  -0.159   4.4768   3.9015  -0.1926
 AO3  C7    C  C     0   0.520   4.6258  -2.7344   0.4140
 AO3  C8    C  CH3   0  -0.786   4.3339  -3.9478   1.2613
 AO3  N2    N  NH1   0  -0.634   4.7542  -1.5802   1.1020
 AO3  O3    O  OH1   0  -0.671   5.6073   0.6170   2.5345
 AO3  O4    O  OH1   0  -0.674   6.8341   2.7523   1.3010
 AO3  O5    O  O2    0  -0.493   3.6541   1.6897  -0.1380
 AO3  O6    O  OH1   0  -0.664   3.1689   4.4141  -0.1176
 AO3  O7    O  O     0  -0.493   4.7233  -2.8054  -0.8011
 AO3  C11   C  CH1   0   0.366  -1.4247  -0.4516  -1.0258
 AO3  C12   C  CH1   0  -0.163  -0.8009   0.9404  -1.1629
 AO3  C13   C  CH1   0  -0.004   0.7212   0.8333  -1.2043
 AO3  C14   C  CH1   0   0.001   1.2335   0.0014  -0.0238
 AO3  C15   C  CH1   0   0.009   0.4758  -1.3212   0.0909
 AO3  C16   C  CH2   0  -0.160   0.8307  -2.0655   1.3603
 AO3  C17   C  C     0   0.527  -2.0331   2.7589  -2.2759
 AO3  C18   C  CH3   0  -0.781  -2.5377   3.2427  -3.6130
 AO3  N12   N  NH1   0  -0.629  -1.3017   1.6298  -2.3211
 AO3  O13   O  OH1   0  -0.673   1.0672   0.2292  -2.4291
 AO3  O14   O  O2    0  -0.505   2.6026  -0.3004  -0.2182
 AO3  O15   O  O2    0  -0.480  -0.9081  -1.0623   0.1278
 AO3  O16   O  OH1   0  -0.667   0.3064  -3.3702   1.2863
 AO3  O17   O  O     0  -0.496  -2.2844   3.3609  -1.2412
 AO3  C21   C  CR15  0   0.014  -5.5370  -0.8395   0.0786
 AO3  C22   C  CR15  0  -0.212  -4.7044  -1.9256   0.8141
 AO3  C23   C  CH1   0   0.029  -3.7081  -2.4775  -0.2229
 AO3  C24   C  CH1   0   0.005  -3.6146  -1.3697  -1.2829
 AO3  C25   C  CH1   0  -0.317  -5.0314  -0.7902  -1.3644
 AO3  C26   C  CH2   0  -0.152  -5.9479  -1.5495  -2.3138
 AO3  C27   C  CR5   0   0.741  -4.3044   0.0177   1.7304
 AO3  C28   C  CH3   0  -0.516  -2.6382   0.7401   3.2658
 AO3  C29   C  CH3   0  -0.539  -3.9124   2.3988   1.9793
 AO3  N22   N  N     0  -0.495  -4.0203  -1.2170   1.8708
 AO3  N27   N  NT    0  -0.497  -3.8114   1.0374   2.4706
 AO3  O23   O  OH1   0  -0.673  -4.2000  -3.6217  -0.8910
 AO3  O24   O  O2    0  -0.490  -2.7819  -0.2996  -0.8783
 AO3  O26   O  OH1   0  -0.673  -7.1210  -0.7812  -2.4809
 AO3  O27   O  O     0  -0.493  -5.1979   0.3600   0.7860
 AO3  H2    H  HCH1  0   0.198   3.1688   0.5939   1.5323
 AO3  H6    H  HCH1  0   0.281   5.1495  -0.4338  -0.5620
 AO3  H3    H  HCH1  0   0.249   6.9006   0.1094   0.9971
 AO3  H4    H  HCH1  0   0.229   6.2761   1.8721  -0.4969
 AO3  H5    H  HCH1  0   0.223   4.1962   2.7239   1.5740
 AO3  H61   H  HCH2  0   0.200   5.2017   4.5796   0.2737
 AO3  H62   H  HCH2  0   0.199   4.7978   3.7512  -1.2330
 AO3  H81   H  HCH3  0   0.251   4.5130  -3.7888   2.3232
 AO3  H82   H  HCH3  0   0.264   3.2849  -4.2235   1.1341
 AO3  H83   H  HCH3  0   0.267   4.9347  -4.7908   0.9242
 AO3  HN2   H  HNH1  0   0.399   4.6647  -1.6065   2.1055
 AO3  HO3   H  HOH1  0   0.460   6.3248   1.0584   3.0003
 AO3  HO4   H  HOH1  0   0.463   7.2362   3.4171   0.7355
 AO3  HO6   H  HOH1  0   0.456   3.1513   5.2492  -0.5933
 AO3  H11   H  HCH1  0   0.188  -1.1925  -1.0694  -1.9124
 AO3  H12   H  HCH1  0   0.285  -1.0866   1.5168  -0.2802
 AO3  H13   H  HCH1  0   0.243   1.1428   1.8440  -1.1315
 AO3  H14   H  HCH1  0   0.237   1.0880   0.5791   0.8999
 AO3  H15   H  HCH1  0   0.221   0.7340  -1.9502  -0.7758
 AO3  H161  H  HCH2  0   0.200   1.9204  -2.0782   1.4697
 AO3  H162  H  HCH2  0   0.205   0.4268  -1.5107   2.2179
 AO3  H181  H  HCH3  0   0.249  -2.0934   2.7243  -4.4608
 AO3  H182  H  HCH3  0   0.267  -3.6184   3.1007  -3.6579
 AO3  H183  H  HCH3  0   0.263  -2.3458   4.3096  -3.7146
 AO3  H8    H  HNH1  0   0.398  -1.1137   1.2206  -3.2221
 AO3  H7    H  HOH1  0   0.454   2.0229   0.1093  -2.4428
 AO3  H16   H  HOH1  0   0.456   0.5018  -3.8164   2.1148
 AO3  H21   H  HCR5  0   0.255  -6.6187  -0.9713   0.1418
 AO3  H22   H  HCR5  0   0.240  -5.3219  -2.7352   1.2194
 AO3  H23   H  HCH1  0   0.252  -2.7442  -2.6830   0.2522
 AO3  H24   H  HCH1  0   0.241  -3.2690  -1.7728  -2.2454
 AO3  H25   H  HCH1  0   0.264  -4.9760   0.2408  -1.7264
 AO3  H261  H  HCH2  0   0.203  -5.4255  -1.6961  -3.2685
 AO3  H262  H  HCH2  0   0.207  -6.1789  -2.5436  -1.9212
 AO3  H281  H  HCH3  0   0.235  -2.4852   1.5422   3.9857
 AO3  H282  H  HCH3  0   0.247  -2.7740  -0.1895   3.8120
 AO3  H283  H  HCH3  0   0.226  -1.7384   0.6428   2.6495
 AO3  H291  H  HCH3  0   0.237  -3.6895   3.0785   2.8001
 AO3  H292  H  HCH3  0   0.241  -3.2140   2.6037   1.1627
 AO3  H293  H  HCH3  0   0.249  -4.9192   2.6204   1.6353
 AO3  H1    H  HOH1  0   0.452  -4.4039  -4.2917  -0.2310
 AO3  H26   H  HOH1  0   0.455  -7.7498  -1.3025  -2.9879

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
 AO3  C1   C2    single  1.530  0.020  1.530
 AO3  C1   O5    single  1.401  0.020  1.401
 AO3  C1   O14   single  1.378  0.020  1.378
 AO3  C1   H2    single  0.970  0.020  1.090
 AO3  C2   C3    single  1.526  0.020  1.526
 AO3  C2   N2    single  1.438  0.020  1.438
 AO3  C2   H6    single  0.970  0.020  1.090
 AO3  C3   C4    single  1.531  0.020  1.531
 AO3  C3   O3    single  1.409  0.020  1.409
 AO3  C3   H3    single  0.970  0.020  1.090
 AO3  C4   C5    single  1.533  0.020  1.533
 AO3  C4   O4    single  1.409  0.020  1.409
 AO3  C4   H4    single  0.970  0.020  1.090
 AO3  C5   C6    single  1.513  0.020  1.513
 AO3  C5   O5    single  1.414  0.020  1.414
 AO3  C5   H5    single  0.970  0.020  1.090
 AO3  C6   O6    single  1.407  0.020  1.407
 AO3  C6   H61   single  0.970  0.020  1.090
 AO3  C6   H62   single  0.970  0.020  1.090
 AO3  C7   C8    single  1.508  0.020  1.508
 AO3  C7   N2    single  1.350  0.020  1.350
 AO3  C7   O7    double  1.221  0.020  1.221
 AO3  C8   H81   single  0.970  0.020  1.090
 AO3  C8   H82   single  0.970  0.020  1.090
 AO3  C8   H83   single  0.970  0.020  1.090
 AO3  N2   HN2   single  0.860  0.020  1.020
 AO3  O3   HO3   single  0.850  0.020  0.980
 AO3  O4   HO4   single  0.850  0.020  0.980
 AO3  O6   HO6   single  0.850  0.020  0.980
 AO3  C11  C12   single  1.531  0.020  1.531
 AO3  C11  O15   single  1.404  0.020  1.404
 AO3  C11  O24   single  1.374  0.020  1.374
 AO3  C11  H11   single  0.970  0.020  1.090
 AO3  C12  C13   single  1.526  0.020  1.526
 AO3  C12  N12   single  1.438  0.020  1.438
 AO3  C12  H12   single  0.970  0.020  1.090
 AO3  C13  C14   single  1.532  0.020  1.532
 AO3  C13  O13   single  1.409  0.020  1.409
 AO3  C13  H13   single  0.970  0.020  1.090
 AO3  C14  C15   single  1.528  0.020  1.528
 AO3  C14  O14   single  1.415  0.020  1.415
 AO3  C14  H14   single  0.970  0.020  1.090
 AO3  C15  C16   single  1.514  0.020  1.514
 AO3  C15  O15   single  1.408  0.020  1.408
 AO3  C15  H15   single  0.970  0.020  1.090
 AO3  C16  O16   single  1.408  0.020  1.408
 AO3  C16  H161  single  0.970  0.020  1.090
 AO3  C16  H162  single  0.970  0.020  1.090
 AO3  C17  C18   single  1.509  0.020  1.509
 AO3  C17  N12   single  1.346  0.020  1.346
 AO3  C17  O17   double  1.223  0.020  1.223
 AO3  C18  H181  single  0.970  0.020  1.090
 AO3  C18  H182  single  0.970  0.020  1.090
 AO3  C18  H183  single  0.970  0.020  1.090
 AO3  N12  H8    single  0.860  0.020  1.020
 AO3  O13  H7    single  0.850  0.020  0.980
 AO3  O16  H16   single  0.850  0.020  0.980
 AO3  C21  C22   single  1.554  0.020  1.554
 AO3  C21  C25   single  1.530  0.020  1.530
 AO3  C21  O27   single  1.433  0.020  1.433
 AO3  C21  H21   single  0.970  0.020  1.090
 AO3  C22  C23   single  1.540  0.020  1.540
 AO3  C22  N22   single  1.445  0.020  1.445
 AO3  C22  H22   single  0.970  0.020  1.090
 AO3  C23  C24   single  1.536  0.020  1.536
 AO3  C23  O23   single  1.413  0.020  1.413
 AO3  C23  H23   single  0.970  0.020  1.090
 AO3  C24  C25   single  1.533  0.020  1.533
 AO3  C24  O24   single  1.415  0.020  1.415
 AO3  C24  H24   single  0.970  0.020  1.090
 AO3  C25  C26   single  1.523  0.020  1.523
 AO3  C25  H25   single  0.970  0.020  1.090
 AO3  C26  O26   single  1.412  0.020  1.412
 AO3  C26  H261  single  0.970  0.020  1.090
 AO3  C26  H262  single  0.970  0.020  1.090
 AO3  C27  N22   double  1.275  0.020  1.275
 AO3  C27  N27   single  1.353  0.020  1.353
 AO3  C27  O27   single  1.344  0.020  1.344
 AO3  C28  N27   single  1.448  0.020  1.448
 AO3  C28  H281  single  0.970  0.020  1.090
 AO3  C28  H282  single  0.970  0.020  1.090
 AO3  C28  H283  single  0.970  0.020  1.090
 AO3  C29  N27   single  1.451  0.020  1.451
 AO3  C29  H291  single  0.970  0.020  1.090
 AO3  C29  H292  single  0.970  0.020  1.090
 AO3  C29  H293  single  0.970  0.020  1.090
 AO3  O23  H1    single  0.850  0.020  0.980
 AO3  O26  H26   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
 AO3  H2    C1   O14   110.51  3.000
 AO3  H2    C1   O5    109.73  3.000
 AO3  O14   C1   O5    108.30  3.000
 AO3  H2    C1   C2    110.30  3.000
 AO3  O14   C1   C2    108.42  3.000
 AO3  O5    C1   C2    109.55  3.000
 AO3  H6    C2   N2    108.11  3.000
 AO3  H6    C2   C3    108.39  3.000
 AO3  N2    C2   C3    111.34  3.000
 AO3  H6    C2   C1    107.89  3.000
 AO3  N2    C2   C1    111.39  3.000
 AO3  C3    C2   C1    109.61  3.000
 AO3  H3    C3   O3    110.86  3.000
 AO3  H3    C3   C4    108.35  3.000
 AO3  O3    C3   C4    111.53  3.000
 AO3  H3    C3   C2    108.52  3.000
 AO3  O3    C3   C2    107.40  3.000
 AO3  C4    C3   C2    110.14  3.000
 AO3  H4    C4   O4    111.32  3.000
 AO3  H4    C4   C5    108.31  3.000
 AO3  O4    C4   C5    111.79  3.000
 AO3  H4    C4   C3    107.54  3.000
 AO3  O4    C4   C3    107.27  3.000
 AO3  C5    C4   C3    110.53  3.000
 AO3  H5    C5   O5    110.34  3.000
 AO3  H5    C5   C6    109.03  3.000
 AO3  O5    C5   C6    107.46  3.000
 AO3  H5    C5   C4    108.89  3.000
 AO3  O5    C5   C4    108.92  3.000
 AO3  C6    C5   C4    112.20  3.000
 AO3  H62   C6   H61   107.10  3.000
 AO3  H62   C6   O6    111.83  3.000
 AO3  H61   C6   O6    111.50  3.000
 AO3  H62   C6   C5    108.99  3.000
 AO3  H61   C6   C5    108.38  3.000
 AO3  O6    C6   C5    108.94  3.000
 AO3  O7    C7   N2    123.32  3.000
 AO3  O7    C7   C8    121.85  3.000
 AO3  N2    C7   C8    114.83  3.000
 AO3  H83   C8   H82   107.37  3.000
 AO3  H83   C8   H81   108.93  3.000
 AO3  H82   C8   H81   107.97  3.000
 AO3  H83   C8   C7    110.01  3.000
 AO3  H82   C8   C7    108.87  3.000
 AO3  H81   C8   C7    113.50  3.000
 AO3  HN2   N2   C7    118.47  3.000
 AO3  HN2   N2   C2    117.39  3.000
 AO3  C7    N2   C2    123.73  3.000
 AO3  HO3   O3   C3    108.75  3.000
 AO3  HO4   O4   C4    109.42  3.000
 AO3  C5    O5   C1    113.74  3.000
 AO3  HO6   O6   C6    107.89  3.000
 AO3  H11   C11  O24   110.83  3.000
 AO3  H11   C11  O15   109.79  3.000
 AO3  O24   C11  O15   108.87  3.000
 AO3  H11   C11  C12   110.53  3.000
 AO3  O24   C11  C12   108.15  3.000
 AO3  O15   C11  C12   108.61  3.000
 AO3  H12   C12  N12   107.87  3.000
 AO3  H12   C12  C13   108.65  3.000
 AO3  N12   C12  C13   111.04  3.000
 AO3  H12   C12  C11   107.50  3.000
 AO3  N12   C12  C11   111.48  3.000
 AO3  C13   C12  C11   110.17  3.000
 AO3  H13   C13  O13   110.99  3.000
 AO3  H13   C13  C14   108.68  3.000
 AO3  O13   C13  C14   110.78  3.000
 AO3  H13   C13  C12   108.46  3.000
 AO3  O13   C13  C12   107.37  3.000
 AO3  C14   C13  C12   110.53  3.000
 AO3  H14   C14  O14   110.83  3.000
 AO3  H14   C14  C15   109.03  3.000
 AO3  O14   C14  C15   107.78  3.000
 AO3  H14   C14  C13   108.53  3.000
 AO3  O14   C14  C13   109.47  3.000
 AO3  C15   C14  C13   111.21  3.000
 AO3  H15   C15  O15   110.84  3.000
 AO3  H15   C15  C16   108.91  3.000
 AO3  O15   C15  C16   107.38  3.000
 AO3  H15   C15  C14   108.59  3.000
 AO3  O15   C15  C14   109.27  3.000
 AO3  C16   C15  C14   111.85  3.000
 AO3  H162  C16  H161  107.08  3.000
 AO3  H162  C16  O16   111.85  3.000
 AO3  H161  C16  O16   111.40  3.000
 AO3  H162  C16  C15   108.68  3.000
 AO3  H161  C16  C15   108.82  3.000
 AO3  O16   C16  C15   108.92  3.000
 AO3  O17   C17  N12   123.57  3.000
 AO3  O17   C17  C18   121.55  3.000
 AO3  N12   C17  C18   114.89  3.000
 AO3  H183  C18  H182  107.35  3.000
 AO3  H183  C18  H181  108.79  3.000
 AO3  H182  C18  H181  108.07  3.000
 AO3  H183  C18  C17   109.75  3.000
 AO3  H182  C18  C17   109.03  3.000
 AO3  H181  C18  C17   113.65  3.000
 AO3  H8    N12  C17   118.18  3.000
 AO3  H8    N12  C12   117.43  3.000
 AO3  C17   N12  C12   124.36  3.000
 AO3  H7    O13  C13   108.03  3.000
 AO3  C14   O14  C1    116.99  3.000
 AO3  C15   O15  C11   114.84  3.000
 AO3  H16   O16  C16   108.01  3.000
 AO3  H21   C21  O27   107.87  3.000
 AO3  H21   C21  C25   112.71  3.000
 AO3  O27   C21  C25   111.12  3.000
 AO3  H21   C21  C22   114.79  3.000
 AO3  O27   C21  C22   102.98  3.000
 AO3  C25   C21  C22   106.98  3.000
 AO3  H22   C22  N22   111.02  3.000
 AO3  H22   C22  C23   110.41  3.000
 AO3  N22   C22  C23   111.22  3.000
 AO3  H22   C22  C21   112.93  3.000
 AO3  N22   C22  C21   104.90  3.000
 AO3  C23   C22  C21   106.16  3.000
 AO3  H23   C23  O23   111.10  3.000
 AO3  H23   C23  C24   112.43  3.000
 AO3  O23   C23  C24   106.19  3.000
 AO3  H23   C23  C22   110.16  3.000
 AO3  O23   C23  C22   112.53  3.000
 AO3  C24   C23  C22   104.21  3.000
 AO3  H24   C24  O24   110.04  3.000
 AO3  H24   C24  C25   112.50  3.000
 AO3  O24   C24  C25   105.86  3.000
 AO3  H24   C24  C23   111.03  3.000
 AO3  O24   C24  C23   112.58  3.000
 AO3  C25   C24  C23   104.66  3.000
 AO3  H25   C25  C26   107.10  3.000
 AO3  H25   C25  C24   109.09  3.000
 AO3  C26   C25  C24   113.64  3.000
 AO3  H25   C25  C21   111.05  3.000
 AO3  C26   C25  C21   111.91  3.000
 AO3  C24   C25  C21   104.07  3.000
 AO3  H262  C26  H261  106.94  3.000
 AO3  H262  C26  O26   111.20  3.000
 AO3  H261  C26  O26   111.41  3.000
 AO3  H262  C26  C25   110.89  3.000
 AO3  H261  C26  C25   108.81  3.000
 AO3  O26   C26  C25   107.61  3.000
 AO3  O27   C27  N27   115.76  3.000
 AO3  O27   C27  N22   118.17  3.000
 AO3  N27   C27  N22   126.05  3.000
 AO3  H283  C28  H282  108.03  3.000
 AO3  H283  C28  H281  108.79  3.000
 AO3  H282  C28  H281  108.39  3.000
 AO3  H283  C28  N27   112.02  3.000
 AO3  H282  C28  N27   110.52  3.000
 AO3  H281  C28  N27   109.01  3.000
 AO3  H293  C29  H292  108.48  3.000
 AO3  H293  C29  H291  107.52  3.000
 AO3  H292  C29  H291  108.37  3.000
 AO3  H293  C29  N27   111.29  3.000
 AO3  H292  C29  N27   112.58  3.000
 AO3  H291  C29  N27   108.44  3.000
 AO3  C27   N22  C22   106.80  3.000
 AO3  C29   N27  C28   115.79  3.000
 AO3  C29   N27  C27   119.77  3.000
 AO3  C28   N27  C27   116.16  3.000
 AO3  H1    O23  C23   108.25  3.000
 AO3  C24   O24  C11   117.84  3.000
 AO3  H26   O26  C26   108.10  3.000
 AO3  C27   O27  C21   106.91  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
 AO3  CONST_01  O27   C27  N22  C22     0.00   0.0  0
 AO3  CONST_02  N27   C27  N22  C22   180.00   0.0  0
 AO3  CONST_04  O27   C27  N27  C28   180.00   0.0  0
 AO3  CONST_07  C8    C7   N2   C2    180.00   0.0  0
 AO3  CONST_08  O7    C7   N2   C2      0.00   0.0  0
 AO3  CONST_09  C18   C17  N12  C12   180.00   0.0  0
 AO3  CONST_10  O17   C17  N12  C12     0.00   0.0  0
 AO3  CONST_11  HN2   N2   C7   C8      0.00   0.0  0
 AO3  CONST_12  H8    N12  C17  C18     0.00   0.0  0
 AO3  Var_01    N22   C27  O27  C21    -4.46  30.0  1
 AO3  Var_02    H281  C28  N27  C27  -166.36  30.0  3
 AO3  Var_03    H291  C29  N27  C27   166.43  30.0  3
 AO3  Var_04    H81   C8   C7   N2    -14.68  30.0  3
 AO3  Var_05    H181  C18  C17  N12   -10.82  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
 AO3  chir_01  C1   C2   O5   O14  negativ
 AO3  chir_02  C2   N2   C3   C1   positiv
 AO3  chir_03  C3   O3   C2   C4   negativ
 AO3  chir_04  C4   O4   C5   C3   positiv
 AO3  chir_05  C5   O5   C4   C6   negativ
 AO3  chir_06  C11  C12  O15  O24  negativ
 AO3  chir_07  C12  N12  C13  C11  positiv
 AO3  chir_08  C13  O13  C12  C14  negativ
 AO3  chir_09  C14  O14  C15  C13  positiv
 AO3  chir_10  C15  O15  C14  C16  negativ
 AO3  chir_11  C21  C22  C25  O27  positiv
 AO3  chir_12  C22  N22  C21  C23  negativ
 AO3  chir_13  C23  O23  C24  C22  negativ
 AO3  chir_14  C24  O24  C23  C25  negativ
 AO3  chir_15  C25  C21  C24  C26  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
 AO3  plan-1  C2   0.020
 AO3  plan-1  C7   0.020
 AO3  plan-1  C8   0.020
 AO3  plan-1  N2   0.020
 AO3  plan-1  O7   0.020
 AO3  plan-1  HN2  0.020
 AO3  plan-2  C12  0.020
 AO3  plan-2  C17  0.020
 AO3  plan-2  C18  0.020
 AO3  plan-2  N12  0.020
 AO3  plan-2  O17  0.020
 AO3  plan-2  H8   0.020
 AO3  plan-3  C22  0.020
 AO3  plan-3  C27  0.020
 AO3  plan-3  C28  0.020
 AO3  plan-3  C29  0.020
 AO3  plan-3  N22  0.020
 AO3  plan-3  N27  0.020
 AO3  plan-3  O27  0.020

