# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:43:22 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(CC[C@@]2(CC(=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)O)C5CCCC5)cc(CC)n1
#
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
 AG0  AG0  (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one  ligand  74  37  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AG0
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
 AG0  O19   O  O     0  -0.459  -0.9482   1.2252  -2.5596
 AG0  C17   C  C     0   0.536  -0.5995   1.1234  -1.4026
 AG0  C18   C  C     0  -0.285  -1.1062   0.0995  -0.4963
 AG0  C13   C  C     0   0.426  -0.8686   0.2269   0.8308
 AG0  O20   O  OH1   0  -0.618  -1.3895  -0.5357   1.7766
 AG0  C1    C  CH2   0  -0.607  -1.8943  -1.0375  -1.1032
 AG0  C9    C  CR5   0   0.423  -3.3290  -1.0460  -0.7108
 AG0  N8    N  N     0  -0.284  -4.3297  -0.9437  -1.5562
 AG0  N10   N  N     0  -0.609  -3.6852  -1.1720   0.5836
 AG0  C4    C  CR56  0   0.651  -5.0087  -1.1386   0.5596
 AG0  N5    N  N     0  -0.409  -5.3999  -1.0042  -0.7458
 AG0  C6    C  CR6   0   0.456  -6.7036  -0.9444  -1.1107
 AG0  C7    C  CR16  0  -0.433  -7.5985  -1.0237  -0.0825
 AG0  C12   C  CH3   0  -0.720  -7.0347  -0.8039  -2.5485
 AG0  N3    N  N     0  -0.460  -5.8717  -1.2155   1.5660
 AG0  C2    C  CR6   0   0.280  -7.1489  -1.1577   1.2536
 AG0  C11   C  CH3   0  -0.738  -8.1506  -1.2335   2.3572
 AG0  O16   O  O2    0  -0.463   0.2720   2.0263  -0.9416
 AG0  C15   C  CT    0   0.191   0.9813   1.8248   0.2954
 AG0  C14   C  CH2   0  -0.564   0.0148   1.3087   1.3524
 AG0  C27   C  CH1   0  -0.244   1.5243   3.2008   0.6932
 AG0  C23   C  CH2   0  -0.443   0.4461   4.3179   0.7688
 AG0  C26   C  CH2   0  -0.451   2.6140   3.7524  -0.2474
 AG0  C25   C  CH2   0  -0.442   2.4305   5.2659  -0.2008
 AG0  C24   C  CH2   0  -0.437   0.9130   5.4144  -0.1927
 AG0  C21   C  CH2   0  -0.442   2.1103   0.8224   0.0060
 AG0  C22   C  CH2   0  -0.548   3.0681   0.5568   1.1708
 AG0  C29   C  CR6   0   0.263   4.1586  -0.3792   0.7381
 AG0  C30   C  CR16  0  -0.425   5.4002   0.0954   0.3337
 AG0  C28   C  CR16  0  -0.413   3.9481  -1.7511   0.6846
 AG0  C33   C  CR6   0   0.251   4.9630  -2.5841   0.2279
 AG0  C34   C  CH2   0  -0.493   4.7486  -4.0654   0.1012
 AG0  C35   C  CH3   0  -0.661   4.4376  -4.4630  -1.3412
 AG0  N32   N  N     0  -0.448   6.1450  -2.1109  -0.1584
 AG0  C31   C  CR6   0   0.263   6.3691  -0.8002  -0.1057
 AG0  C36   C  CH2   0  -0.490   7.7321  -0.3296  -0.5316
 AG0  C37   C  CH3   0  -0.663   8.8472  -0.9240   0.3240
 AG0  H1    H  HCH2  0   0.289  -1.8210  -0.9980  -2.1873
 AG0  H1A   H  HCH2  0   0.291  -1.4568  -1.9919  -0.7937
 AG0  H7    H  HCR6  0   0.291  -8.6571  -0.9816  -0.2943
 AG0  H12   H  HCH3  0   0.278  -6.6406  -1.6462  -3.1184
 AG0  H12A  H  HCH3  0   0.272  -8.1120  -0.7632  -2.6819
 AG0  H12B  H  HCH3  0   0.278  -6.5926   0.1036  -2.9611
 AG0  H11   H  HCH3  0   0.266  -8.8117  -2.0895   2.2150
 AG0  H11A  H  HCH3  0   0.262  -7.6616  -1.3237   3.3237
 AG0  H11B  H  HCH3  0   0.266  -8.7793  -0.3420   2.3618
 AG0  H14   H  HCH2  0   0.300  -0.6191   2.1160   1.7342
 AG0  H14A  H  HCH2  0   0.284   0.5675   0.9375   2.2172
 AG0  H27   H  HCH1  0   0.254   1.9571   3.0800   1.6906
 AG0  H23   H  HCH2  0   0.234  -0.5574   3.9676   0.5248
 AG0  H23A  H  HCH2  0   0.232   0.3978   4.7100   1.7862
 AG0  H26   H  HCH2  0   0.234   3.6167   3.4338   0.0434
 AG0  H26A  H  HCH2  0   0.230   2.4521   3.4072  -1.2720
 AG0  H25   H  HCH2  0   0.217   2.8548   5.6729   0.7219
 AG0  H25A  H  HCH2  0   0.231   2.9121   5.7759  -1.0366
 AG0  H24   H  HCH2  0   0.219   0.5253   5.2233  -1.1972
 AG0  H24A  H  HCH2  0   0.229   0.5733   6.4075   0.1044
 AG0  H21   H  HCH2  0   0.256   1.6791  -0.1323  -0.3102
 AG0  H21A  H  HCH2  0   0.263   2.6833   1.1919  -0.8472
 AG0  H22   H  HCH2  0   0.259   3.5108   1.4885   1.5273
 AG0  H22A  H  HCH2  0   0.259   2.5300   0.1169   2.0131
 AG0  H30   H  HCR6  0   0.250   5.6176   1.1568   0.3618
 AG0  H28   H  HCR6  0   0.249   3.0004  -2.1746   0.9970
 AG0  H34   H  HCH2  0   0.241   5.6450  -4.5893   0.4397
 AG0  H34A  H  HCH2  0   0.238   3.9285  -4.3765   0.7510
 AG0  H35   H  HCH3  0   0.226   3.5314  -3.9701  -1.6956
 AG0  H35A  H  HCH3  0   0.226   5.2540  -4.1839  -2.0076
 AG0  H35B  H  HCH3  0   0.234   4.2885  -5.5397  -1.4244
 AG0  H36   H  HCH2  0   0.243   7.8907  -0.6078  -1.5772
 AG0  H36A  H  HCH2  0   0.238   7.7722   0.7604  -0.4897
 AG0  H37   H  HCH3  0   0.224   8.7304  -0.6468   1.3724
 AG0  H37A  H  HCH3  0   0.226   8.8472  -2.0118   0.2634
 AG0  H37B  H  HCH3  0   0.232   9.8217  -0.5674  -0.0093
 AG0  H38   H  HOH1  0   0.488  -2.2470  -0.9493   1.4825

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
 AG0  C17  O19   double    1.213  0.020  1.213
 AG0  C17  O16   single    1.337  0.020  1.337
 AG0  C18  C17   single    1.458  0.020  1.458
 AG0  C18  C13   double    1.354  0.020  1.354
 AG0  C13  C14   single    1.491  0.020  1.491
 AG0  O20  C13   single    1.322  0.020  1.322
 AG0  O20  H38   single    0.850  0.020  0.980
 AG0  C1   C18   single    1.511  0.020  1.511
 AG0  C1   H1    single    0.970  0.020  1.090
 AG0  C1   H1A   single    0.970  0.020  1.090
 AG0  C9   C1    single    1.487  0.020  1.487
 AG0  N8   C9    aromatic  1.314  0.020  1.314
 AG0  N10  C9    aromatic  1.348  0.020  1.348
 AG0  C4   N10   aromatic  1.324  0.020  1.324
 AG0  C4   N5    aromatic  1.369  0.020  1.369
 AG0  N5   N8    aromatic  1.344  0.020  1.344
 AG0  C6   N5    aromatic  1.355  0.020  1.355
 AG0  C6   C12   single    1.482  0.020  1.482
 AG0  C7   C6    aromatic  1.365  0.020  1.365
 AG0  C7   H7    single    0.930  0.020  1.080
 AG0  C12  H12   single    0.970  0.020  1.090
 AG0  C12  H12A  single    0.970  0.020  1.090
 AG0  C12  H12B  single    0.970  0.020  1.090
 AG0  N3   C4    aromatic  1.328  0.020  1.328
 AG0  C2   C7    aromatic  1.416  0.020  1.416
 AG0  C2   N3    aromatic  1.316  0.020  1.316
 AG0  C11  C2    single    1.492  0.020  1.492
 AG0  C11  H11   single    0.970  0.020  1.090
 AG0  C11  H11A  single    0.970  0.020  1.090
 AG0  C11  H11B  single    0.970  0.020  1.090
 AG0  O16  C15   single    1.440  0.020  1.440
 AG0  C15  C27   single    1.532  0.020  1.532
 AG0  C15  C21   single    1.537  0.020  1.537
 AG0  C14  C15   single    1.522  0.020  1.522
 AG0  C14  H14   single    0.970  0.020  1.090
 AG0  C14  H14A  single    0.970  0.020  1.090
 AG0  C27  C23   single    1.554  0.020  1.554
 AG0  C27  H27   single    0.970  0.020  1.090
 AG0  C23  H23   single    0.970  0.020  1.090
 AG0  C23  H23A  single    0.970  0.020  1.090
 AG0  C26  C27   single    1.542  0.020  1.542
 AG0  C26  C25   single    1.525  0.020  1.525
 AG0  C26  H26   single    0.970  0.020  1.090
 AG0  C26  H26A  single    0.970  0.020  1.090
 AG0  C25  C24   single    1.525  0.020  1.525
 AG0  C25  H25   single    0.970  0.020  1.090
 AG0  C25  H25A  single    0.970  0.020  1.090
 AG0  C24  C23   single    1.531  0.020  1.531
 AG0  C24  H24   single    0.970  0.020  1.090
 AG0  C24  H24A  single    0.970  0.020  1.090
 AG0  C21  C22   single    1.531  0.020  1.531
 AG0  C21  H21   single    0.970  0.020  1.090
 AG0  C21  H21A  single    0.970  0.020  1.090
 AG0  C22  C29   single    1.501  0.020  1.501
 AG0  C22  H22   single    0.970  0.020  1.090
 AG0  C22  H22A  single    0.970  0.020  1.090
 AG0  C29  C30   aromatic  1.389  0.020  1.389
 AG0  C29  C28   aromatic  1.389  0.020  1.389
 AG0  C30  C31   aromatic  1.391  0.020  1.391
 AG0  C30  H30   single    0.930  0.020  1.080
 AG0  C28  C33   aromatic  1.390  0.020  1.390
 AG0  C28  H28   single    0.930  0.020  1.080
 AG0  C33  N32   aromatic  1.331  0.020  1.331
 AG0  C33  C34   single    1.502  0.020  1.502
 AG0  C34  C35   single    1.528  0.020  1.528
 AG0  C34  H34   single    0.970  0.020  1.090
 AG0  C34  H34A  single    0.970  0.020  1.090
 AG0  C35  H35   single    0.970  0.020  1.090
 AG0  C35  H35A  single    0.970  0.020  1.090
 AG0  C35  H35B  single    0.970  0.020  1.090
 AG0  C31  N32   aromatic  1.331  0.020  1.331
 AG0  C31  C36   single    1.504  0.020  1.504
 AG0  C36  H36   single    0.970  0.020  1.090
 AG0  C36  H36A  single    0.970  0.020  1.090
 AG0  C37  C36   single    1.526  0.020  1.526
 AG0  C37  H37   single    0.970  0.020  1.090
 AG0  C37  H37A  single    0.970  0.020  1.090
 AG0  C37  H37B  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
 AG0  O16   C17  C18   119.10  3.000
 AG0  C18   C17  O19   123.50  3.000
 AG0  O16   C17  O19   117.37  3.000
 AG0  C1    C18  C13   123.78  3.000
 AG0  C1    C18  C17   117.39  3.000
 AG0  C13   C18  C17   118.82  3.000
 AG0  C14   C13  O20   113.68  3.000
 AG0  O20   C13  C18   125.30  3.000
 AG0  C14   C13  C18   121.00  3.000
 AG0  H38   O20  C13   111.55  3.000
 AG0  H1A   C1   H1    106.65  3.000
 AG0  H1A   C1   C9    107.82  3.000
 AG0  H1    C1   C9    109.17  3.000
 AG0  C9    C1   C18   113.67  3.000
 AG0  H1A   C1   C18   109.52  3.000
 AG0  H1    C1   C18   109.75  3.000
 AG0  N10   C9   N8    115.07  3.000
 AG0  N10   C9   C1    120.57  3.000
 AG0  N8    C9   C1    124.36  3.000
 AG0  N5    N8   C9    102.42  3.000
 AG0  C4    N10  C9    104.14  3.000
 AG0  N3    C4   N5    122.85  3.000
 AG0  N3    C4   N10   129.37  3.000
 AG0  N5    C4   N10   107.77  3.000
 AG0  C6    N5   C4    122.40  3.000
 AG0  C6    N5   N8    127.00  3.000
 AG0  C4    N5   N8    110.60  3.000
 AG0  C12   C6   C7    126.13  3.000
 AG0  C7    C6   N5    115.16  3.000
 AG0  C12   C6   N5    118.71  3.000
 AG0  H7    C7   C2    119.98  3.000
 AG0  C2    C7   C6    120.52  3.000
 AG0  H7    C7   C6    119.49  3.000
 AG0  H12B  C12  H12A  108.92  3.000
 AG0  H12B  C12  H12   107.37  3.000
 AG0  H12A  C12  H12   108.85  3.000
 AG0  H12B  C12  C6    110.82  3.000
 AG0  H12A  C12  C6    110.14  3.000
 AG0  H12   C12  C6    110.67  3.000
 AG0  C2    N3   C4    116.63  3.000
 AG0  C11   C2   N3    118.27  3.000
 AG0  C11   C2   C7    119.30  3.000
 AG0  N3    C2   C7    122.43  3.000
 AG0  H11B  C11  H11A  108.87  3.000
 AG0  H11B  C11  H11   107.01  3.000
 AG0  H11A  C11  H11   108.87  3.000
 AG0  H11B  C11  C2    110.39  3.000
 AG0  H11A  C11  C2    111.09  3.000
 AG0  H11   C11  C2    110.50  3.000
 AG0  C15   O16  C17   121.52  3.000
 AG0  C21   C15  C27   111.98  3.000
 AG0  C21   C15  C14   112.08  3.000
 AG0  C27   C15  C14   110.44  3.000
 AG0  C14   C15  O16   109.34  3.000
 AG0  C21   C15  O16   106.94  3.000
 AG0  C27   C15  O16   105.78  3.000
 AG0  H14A  C14  H14   105.53  3.000
 AG0  H14A  C14  C15   110.11  3.000
 AG0  H14   C14  C15   111.07  3.000
 AG0  H14A  C14  C13   109.30  3.000
 AG0  H14   C14  C13   108.30  3.000
 AG0  C15   C14  C13   112.28  3.000
 AG0  H27   C27  C26   108.43  3.000
 AG0  C26   C27  C23   105.24  3.000
 AG0  H27   C27  C23   108.02  3.000
 AG0  C26   C27  C15   114.43  3.000
 AG0  H27   C27  C15   106.13  3.000
 AG0  C23   C27  C15   114.36  3.000
 AG0  H23A  C23  H23   106.45  3.000
 AG0  H23A  C23  C24   109.97  3.000
 AG0  H23   C23  C24   111.72  3.000
 AG0  C24   C23  C27   105.82  3.000
 AG0  H23A  C23  C27   109.53  3.000
 AG0  H23   C23  C27   113.36  3.000
 AG0  H26A  C26  H26   107.07  3.000
 AG0  H26A  C26  C25   108.91  3.000
 AG0  H26   C26  C25   113.08  3.000
 AG0  H26A  C26  C27   110.74  3.000
 AG0  H26   C26  C27   112.48  3.000
 AG0  C25   C26  C27   104.56  3.000
 AG0  H25A  C25  H25   107.52  3.000
 AG0  H25A  C25  C24   113.44  3.000
 AG0  H25   C25  C24   110.20  3.000
 AG0  H25A  C25  C26   112.79  3.000
 AG0  H25   C25  C26   110.38  3.000
 AG0  C24   C25  C26   102.50  3.000
 AG0  H24A  C24  H24   107.39  3.000
 AG0  H24A  C24  C25   113.58  3.000
 AG0  H24   C24  C25   109.33  3.000
 AG0  H24A  C24  C23   112.70  3.000
 AG0  H24   C24  C23   110.09  3.000
 AG0  C25   C24  C23   103.71  3.000
 AG0  H21A  C21  H21   106.02  3.000
 AG0  H21A  C21  C22   108.96  3.000
 AG0  H21   C21  C22   108.36  3.000
 AG0  H21A  C21  C15   108.17  3.000
 AG0  H21   C21  C15   109.50  3.000
 AG0  C22   C21  C15   115.42  3.000
 AG0  H22A  C22  H22   106.97  3.000
 AG0  H22A  C22  C29   109.22  3.000
 AG0  H22   C22  C29   109.38  3.000
 AG0  H22A  C22  C21   110.39  3.000
 AG0  H22   C22  C21   110.74  3.000
 AG0  C29   C22  C21   110.08  3.000
 AG0  C28   C29  C30   117.49  3.000
 AG0  C28   C29  C22   121.13  3.000
 AG0  C30   C29  C22   121.34  3.000
 AG0  H30   C30  C31   119.94  3.000
 AG0  H30   C30  C29   120.41  3.000
 AG0  C31   C30  C29   119.65  3.000
 AG0  H28   C28  C33   119.93  3.000
 AG0  H28   C28  C29   120.48  3.000
 AG0  C33   C28  C29   119.60  3.000
 AG0  N32   C33  C34   116.94  3.000
 AG0  C34   C33  C28   120.96  3.000
 AG0  N32   C33  C28   122.06  3.000
 AG0  H34A  C34  H34   107.19  3.000
 AG0  H34A  C34  C35   109.56  3.000
 AG0  H34   C34  C35   109.57  3.000
 AG0  H34A  C34  C33   109.76  3.000
 AG0  H34   C34  C33   109.25  3.000
 AG0  C35   C34  C33   111.42  3.000
 AG0  H35B  C35  H35A  107.97  3.000
 AG0  H35B  C35  H35   107.93  3.000
 AG0  H35A  C35  H35   107.93  3.000
 AG0  H35B  C35  C34   110.91  3.000
 AG0  H35A  C35  C34   110.97  3.000
 AG0  H35   C35  C34   110.99  3.000
 AG0  C31   N32  C33   119.23  3.000
 AG0  C36   C31  N32   116.72  3.000
 AG0  C36   C31  C30   121.31  3.000
 AG0  N32   C31  C30   121.97  3.000
 AG0  H36A  C36  H36   106.58  3.000
 AG0  H36A  C36  C37   109.92  3.000
 AG0  H36   C36  C37   109.33  3.000
 AG0  C37   C36  C31   112.44  3.000
 AG0  H36A  C36  C31   109.57  3.000
 AG0  H36   C36  C31   108.83  3.000
 AG0  H37B  C37  H37A  108.04  3.000
 AG0  H37B  C37  H37   107.85  3.000
 AG0  H37A  C37  H37   107.89  3.000
 AG0  H37B  C37  C36   110.76  3.000
 AG0  H37A  C37  C36   110.96  3.000
 AG0  H37   C37  C36   111.21  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
 AG0  CONST_01  C4   N5   N8   C9      0.00   0.0  0
 AG0  CONST_02  C6   N5   N8   C9    180.00   0.0  0
 AG0  CONST_03  N5   C4   N10  C9      0.00   0.0  0
 AG0  CONST_04  N3   C4   N10  C9    180.00   0.0  0
 AG0  CONST_05  C4   N10  C9   N8      0.00   0.0  0
 AG0  CONST_06  N10  C4   N5   N8      0.00   0.0  0
 AG0  CONST_07  N3   C4   N5   N8    180.00   0.0  0
 AG0  CONST_08  C7   C6   N5   N8    180.00   0.0  0
 AG0  CONST_09  N5   N8   C9   N10     0.00   0.0  0
 AG0  CONST_10  C6   N5   C4   N10   180.00   0.0  0
 AG0  CONST_11  C2   N3   C4   N10   180.00   0.0  0
 AG0  CONST_12  C7   C6   N5   C4      0.00   0.0  0
 AG0  CONST_13  C7   C2   N3   C4      0.00   0.0  0
 AG0  CONST_14  C2   N3   C4   N5      0.00   0.0  0
 AG0  CONST_15  C2   C7   C6   N5      0.00   0.0  0
 AG0  CONST_16  N3   C4   N5   C6      0.00   0.0  0
 AG0  CONST_17  N3   C2   C7   C6      0.00   0.0  0
 AG0  CONST_18  N32  C31  C30  C29     0.00   0.0  0
 AG0  CONST_19  N32  C33  C28  C29     0.00   0.0  0
 AG0  CONST_20  C33  C28  C29  C30     0.00   0.0  0
 AG0  CONST_21  C33  N32  C31  C30     0.00   0.0  0
 AG0  CONST_22  C31  C30  C29  C28     0.00   0.0  0
 AG0  CONST_23  C31  N32  C33  C28     0.00   0.0  0
 AG0  CONST_24  N5   N8   C9   C1    180.00   0.0  0
 AG0  CONST_25  C4   N10  C9   C1    180.00   0.0  0
 AG0  CONST_26  C12  C6   N5   N8      0.00   0.0  0
 AG0  CONST_27  C12  C6   N5   C4    180.00   0.0  0
 AG0  CONST_28  C11  C2   N3   C4    180.00   0.0  0
 AG0  CONST_29  C11  C2   C7   C6    180.00   0.0  0
 AG0  CONST_30  C2   C7   C6   C12   180.00   0.0  0
 AG0  CONST_31  C31  C30  C29  C22   180.00   0.0  0
 AG0  CONST_32  C33  C28  C29  C22   180.00   0.0  0
 AG0  CONST_33  C36  C31  C30  C29   180.00   0.0  0
 AG0  CONST_34  C34  C33  C28  C29   180.00   0.0  0
 AG0  CONST_35  C36  C31  N32  C33   180.00   0.0  0
 AG0  CONST_36  C31  N32  C33  C34   180.00   0.0  0
 AG0  CONST_37  H7   C7   C6   N5    180.00   0.0  0
 AG0  CONST_38  H28  C28  C29  C30   180.00   0.0  0
 AG0  CONST_39  H30  C30  C29  C28   180.00   0.0  0
 AG0  Var_01    C14  C13  C18  C17    -6.46  30.0  1
 AG0  Var_02    C15  C14  C13  C18   -22.56  30.0  1
 AG0  Var_03    O16  C17  C18  C13    11.44  30.0  1
 AG0  Var_04    C25  C24  C23  C27   -28.02  30.0  1
 AG0  Var_05    C24  C25  C26  C27   -39.76  30.0  1
 AG0  Var_06    C26  C25  C24  C23    41.90  30.0  1
 AG0  Var_07    C9   C1   C18  C17  -113.05  30.0  2
 AG0  Var_08    N8   C9   C1   C18   119.35  30.0  1
 AG0  Var_09    C29  C22  C21  C15  -177.09  30.0  3
 AG0  Var_10    C30  C29  C22  C21    97.14  30.0  2
 AG0  Var_11    C37  C36  C31  C30   119.13  30.0  2
 AG0  Var_12    C35  C34  C33  C28    99.34  30.0  2
 AG0  Var_13    H12  C12  C6   N5     59.98  30.0  2
 AG0  Var_14    H11  C11  C2   C7     59.66  30.0  2
 AG0  Var_15    H35  C35  C34  C33   -60.31  30.0  3
 AG0  Var_16    H37  C37  C36  C31   -60.22  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
 AG0  chir_01  C15  C27  O16  C14  positiv
 AG0  chir_02  C27  C26  C23  C15  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
 AG0  plan-1  O19  0.020
 AG0  plan-1  C17  0.020
 AG0  plan-1  C18  0.020
 AG0  plan-1  O16  0.020
 AG0  plan-2  C22  0.020
 AG0  plan-2  C29  0.020
 AG0  plan-2  C30  0.020
 AG0  plan-2  C28  0.020
 AG0  plan-2  C33  0.020
 AG0  plan-2  C34  0.020
 AG0  plan-2  N32  0.020
 AG0  plan-2  C31  0.020
 AG0  plan-2  C36  0.020
 AG0  plan-2  H30  0.020
 AG0  plan-2  H28  0.020
 AG0  plan-3  C1   0.020
 AG0  plan-3  C9   0.020
 AG0  plan-3  N8   0.020
 AG0  plan-3  N10  0.020
 AG0  plan-3  C4   0.020
 AG0  plan-3  N5   0.020
 AG0  plan-3  C6   0.020
 AG0  plan-3  C7   0.020
 AG0  plan-3  C12  0.020
 AG0  plan-3  N3   0.020
 AG0  plan-3  C2   0.020
 AG0  plan-3  C11  0.020
 AG0  plan-3  H7   0.020

