# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 18:58:39 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]ethanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CO[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](NC(C)=O)O[C@@H]3CO)[C@@H]2O)c1
#
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
 8VQ  8VQ  "~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]ethanamide"
  ligand  74  38  .  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_8VQ
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
 8VQ  C4   C  CH1   0   0.001   2.4527  -2.5712  -1.0132
 8VQ  C3   C  CH1   0  -0.001   2.7095  -1.0633  -0.9807
 8VQ  C2   C  CH1   0   0.005   1.6553  -0.3524  -0.1432
 8VQ  C1   C  CH1   0   0.290   0.2650  -0.7641  -0.6314
 8VQ  O35  O  O     0  -0.487  -5.9553   3.5644   0.7938
 8VQ  C34  C  CH3   0  -0.782  -7.9116   2.7997  -0.3487
 8VQ  N1   N  NH1   0  -0.673  -5.8744   1.5198  -0.1691
 8VQ  C1,  C  CH1   0   0.265  -4.5367   1.2115   0.2010
 8VQ  C2,  C  CH1   0  -0.184  -4.3816  -0.2864   0.4760
 8VQ  N2   N  NH1   0  -0.644  -5.2301  -0.7194   1.5579
 8VQ  C36  C  C     0   0.529  -6.4417  -1.2909   1.3809
 8VQ  C38  C  CH3   0  -0.778  -7.2112  -1.5626   2.6470
 8VQ  O37  O  O     0  -0.495  -6.8929  -1.5608   0.2776
 8VQ  O5,  O  O2    0  -0.484  -3.6716   1.5774  -0.8467
 8VQ  C5,  C  CH1   0  -0.004  -2.3083   1.4284  -0.5164
 8VQ  C6,  C  CH2   0  -0.168  -1.4982   2.0144  -1.6543
 8VQ  O6,  O  OH1   0  -0.668  -1.7951   3.3861  -1.7526
 8VQ  C4,  C  CH1   0   0.024  -1.9897  -0.0533  -0.2653
 8VQ  C3,  C  CH1   0   0.028  -2.9211  -0.6095   0.8048
 8VQ  O3,  O  OH1   0  -0.644  -2.7133  -1.9893   0.9065
 8VQ  O1   O  O2    0  -0.515  -0.6620  -0.1752   0.2074
 8VQ  O2   O  OH1   0  -0.656   1.8521   1.0336  -0.2664
 8VQ  O4   O  OH1   0  -0.671   2.6751  -3.1649   0.2420
 8VQ  C5   C  CH1   0  -0.021   1.0093  -2.8296  -1.4275
 8VQ  C6   C  CH2   0  -0.152   0.6598  -4.3029  -1.4220
 8VQ  O5   O  O2    0  -0.475   0.1125  -2.1521  -0.5711
 8VQ  O3   O  O2    0  -0.506   3.9893  -0.8379  -0.4397
 8VQ  C24  C  CH2   0  -0.207   4.8262   0.0608  -1.1380
 8VQ  C25  C  CR6   0   0.090   5.8091   0.6464  -0.1640
 8VQ  C26  C  CR16  0  -0.313   5.3495   1.3577   0.9469
 8VQ  C27  C  CR16  0  -0.229   6.2618   1.8925   1.8365
 8VQ  C28  C  CR16  0  -0.394   7.6335   1.7343   1.6504
 8VQ  C29  C  CR6   0   0.398   8.0916   1.0264   0.5449
 8VQ  C30  C  CR16  0  -0.407   7.1696   0.4818  -0.3552
 8VQ  O31  O  O2    0  -0.473   9.3910   0.8081   0.2636
 8VQ  C32  C  CH3   0  -0.436  10.3666   1.3220   1.1478
 8VQ  H1   H  HCH1  0   0.232   3.1063  -3.0087  -1.7820
 8VQ  H2   H  HCH1  0   0.233   2.6447  -0.6959  -2.0152
 8VQ  H3   H  HCH1  0   0.225   1.7586  -0.6801   0.9004
 8VQ  H4   H  HCH1  0   0.185   0.1303  -0.4237  -1.6763
 8VQ  H6   H  HCH3  0   0.268  -8.5425   3.2166   0.4343
 8VQ  H7   H  HCH3  0   0.274  -7.9336   3.4927  -1.1910
 8VQ  H8   H  HCH3  0   0.250  -8.3385   1.8540  -0.6771
 8VQ  H9   H  HNH1  0   0.402  -6.3759   0.8433  -0.7242
 8VQ  H10  H  HCH1  0   0.229  -4.2860   1.7778   1.1078
 8VQ  H11  H  HCH1  0   0.280  -4.6696  -0.8381  -0.4236
 8VQ  H12  H  HNH1  0   0.406  -4.9704  -0.4414   2.4925
 8VQ  H13  H  HCH3  0   0.272  -8.0237  -0.8392   2.7300
 8VQ  H14  H  HCH3  0   0.268  -7.6603  -2.5531   2.5986
 8VQ  H15  H  HCH3  0   0.253  -6.6041  -1.4946   3.5476
 8VQ  H16  H  HCH1  0   0.226  -2.0812   1.9870   0.4066
 8VQ  H17  H  HCH2  0   0.205  -0.4344   1.8506  -1.4533
 8VQ  H18  H  HCH2  0   0.201  -1.7418   1.4759  -2.5810
 8VQ  H19  H  HOH1  0   0.457  -1.2557   3.7557  -2.4571
 8VQ  H20  H  HCH1  0   0.246  -2.1335  -0.6220  -1.1937
 8VQ  H21  H  HCH1  0   0.215  -2.6682  -0.1009   1.7506
 8VQ  H22  H  HOH1  0   0.450  -3.2579  -2.3213   1.6284
 8VQ  H23  H  HOH1  0   0.456   1.3652   1.4749   0.4362
 8VQ  H24  H  HOH1  0   0.453   3.5838  -2.9793   0.5022
 8VQ  H25  H  HCH1  0   0.226   0.9007  -2.4564  -2.4597
 8VQ  H26  H  HCH2  0   0.206   0.6317  -4.6701  -0.3899
 8VQ  H27  H  HCH2  0   0.200   1.4656  -4.8441  -1.9356
 8VQ  H28  H  HCH2  0   0.225   5.3577  -0.4486  -1.9510
 8VQ  H29  H  HCH2  0   0.229   4.2387   0.8650  -1.5910
 8VQ  H30  H  HCR6  0   0.249   4.2873   1.4958   1.1034
 8VQ  H31  H  HCR6  0   0.257   5.9125   2.4463   2.6986
 8VQ  H32  H  HCR6  0   0.278   8.3150   2.1667   2.3704
 8VQ  H33  H  HCR6  0   0.259   7.5348  -0.0742  -1.2116
 8VQ  H34  H  HCH3  0   0.228  10.3211   2.4120   1.2175
 8VQ  H35  H  HCH3  0   0.228  10.2707   0.9013   2.1525
 8VQ  H36  H  HCH3  0   0.259  11.3339   1.0376   0.7411
 8VQ  O6   O  OH1   0  -0.669  -0.5760  -4.4743  -2.0728
 8VQ  C33  C  C     0   0.527  -6.4964   2.6789   0.1538
 8VQ  H5   H  HOH1  0   0.455  -0.8157  -5.4034  -2.0161

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
 8VQ  O6,  C6,  single    1.407  0.020  1.407
 8VQ  C6,  C5,  single    1.515  0.020  1.515
 8VQ  C26  C27  aromatic  1.382  0.020  1.382
 8VQ  C26  C25  aromatic  1.397  0.020  1.397
 8VQ  O35  C33  double    1.219  0.020  1.219
 8VQ  C27  C28  aromatic  1.393  0.020  1.393
 8VQ  C34  C33  single    1.507  0.020  1.507
 8VQ  O2   C2   single    1.405  0.020  1.405
 8VQ  C5,  O5,  single    1.411  0.020  1.411
 8VQ  C5,  C4,  single    1.536  0.020  1.536
 8VQ  O5,  C1,  single    1.407  0.020  1.407
 8VQ  C24  C25  single    1.503  0.020  1.503
 8VQ  C24  O3   single    1.413  0.020  1.413
 8VQ  C33  N1   single    1.354  0.020  1.354
 8VQ  C25  C30  aromatic  1.384  0.020  1.384
 8VQ  C28  C29  aromatic  1.390  0.020  1.390
 8VQ  C3   O3   single    1.408  0.020  1.408
 8VQ  C3   C2   single    1.523  0.020  1.523
 8VQ  C3   C4   single    1.530  0.020  1.530
 8VQ  C30  C29  aromatic  1.399  0.020  1.399
 8VQ  C29  O31  single    1.347  0.020  1.347
 8VQ  C1   C2   single    1.530  0.020  1.530
 8VQ  C1   O1   single    1.382  0.020  1.382
 8VQ  C1   O5   single    1.398  0.020  1.398
 8VQ  N1   C1,  single    1.422  0.020  1.422
 8VQ  C1,  C2,  single    1.531  0.020  1.531
 8VQ  C4,  O1   single    1.415  0.020  1.415
 8VQ  C4,  C3,  single    1.524  0.020  1.524
 8VQ  C5   C4   single    1.524  0.020  1.524
 8VQ  C5   O5   single    1.413  0.020  1.413
 8VQ  C5   C6   single    1.514  0.020  1.514
 8VQ  C4   O4   single    1.406  0.020  1.406
 8VQ  O31  C32  single    1.413  0.020  1.413
 8VQ  O6   C6   single    1.407  0.020  1.407
 8VQ  C2,  C3,  single    1.532  0.020  1.532
 8VQ  C2,  N2   single    1.441  0.020  1.441
 8VQ  C3,  O3,  single    1.399  0.020  1.399
 8VQ  N2   C36  single    1.351  0.020  1.351
 8VQ  O37  C36  double    1.222  0.020  1.222
 8VQ  C36  C38  single    1.506  0.020  1.506
 8VQ  C4   H1   single    0.970  0.020  1.090
 8VQ  C3   H2   single    0.970  0.020  1.090
 8VQ  C2   H3   single    0.970  0.020  1.090
 8VQ  C1   H4   single    0.970  0.020  1.090
 8VQ  O6   H5   single    0.850  0.020  0.980
 8VQ  C34  H6   single    0.970  0.020  1.090
 8VQ  C34  H7   single    0.970  0.020  1.090
 8VQ  C34  H8   single    0.970  0.020  1.090
 8VQ  N1   H9   single    0.860  0.020  1.020
 8VQ  C1,  H10  single    0.970  0.020  1.090
 8VQ  C2,  H11  single    0.970  0.020  1.090
 8VQ  N2   H12  single    0.860  0.020  1.020
 8VQ  C38  H13  single    0.970  0.020  1.090
 8VQ  C38  H14  single    0.970  0.020  1.090
 8VQ  C38  H15  single    0.970  0.020  1.090
 8VQ  C5,  H16  single    0.970  0.020  1.090
 8VQ  C6,  H17  single    0.970  0.020  1.090
 8VQ  C6,  H18  single    0.970  0.020  1.090
 8VQ  O6,  H19  single    0.850  0.020  0.980
 8VQ  C4,  H20  single    0.970  0.020  1.090
 8VQ  C3,  H21  single    0.970  0.020  1.090
 8VQ  O3,  H22  single    0.850  0.020  0.980
 8VQ  O2   H23  single    0.850  0.020  0.980
 8VQ  O4   H24  single    0.850  0.020  0.980
 8VQ  C5   H25  single    0.970  0.020  1.090
 8VQ  C6   H26  single    0.970  0.020  1.090
 8VQ  C6   H27  single    0.970  0.020  1.090
 8VQ  C24  H28  single    0.970  0.020  1.090
 8VQ  C24  H29  single    0.970  0.020  1.090
 8VQ  C26  H30  single    0.930  0.020  1.080
 8VQ  C27  H31  single    0.930  0.020  1.080
 8VQ  C28  H32  single    0.930  0.020  1.080
 8VQ  C30  H33  single    0.930  0.020  1.080
 8VQ  C32  H34  single    0.970  0.020  1.090
 8VQ  C32  H35  single    0.970  0.020  1.090
 8VQ  C32  H36  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
 8VQ  H1   C4   C5   107.78  3.000
 8VQ  H1   C4   O4   111.22  3.000
 8VQ  C5   C4   O4   108.72  3.000
 8VQ  H1   C4   C3   107.89  3.000
 8VQ  O4   C4   C3   111.75  3.000
 8VQ  C5   C4   C3   109.38  3.000
 8VQ  H2   C3   O3   111.20  3.000
 8VQ  H2   C3   C2   108.70  3.000
 8VQ  O3   C3   C2   110.08  3.000
 8VQ  H2   C3   C4   107.42  3.000
 8VQ  C2   C3   C4   110.83  3.000
 8VQ  O3   C3   C4   108.58  3.000
 8VQ  H3   C2   O2   111.36  3.000
 8VQ  H3   C2   C1   107.95  3.000
 8VQ  O2   C2   C1   111.39  3.000
 8VQ  H3   C2   C3   108.55  3.000
 8VQ  C1   C2   C3   109.15  3.000
 8VQ  O2   C2   C3   108.38  3.000
 8VQ  H4   C1   O5   109.43  3.000
 8VQ  H4   C1   O1   111.11  3.000
 8VQ  O5   C1   O1   108.89  3.000
 8VQ  H4   C1   C2   109.21  3.000
 8VQ  O5   C1   C2   110.65  3.000
 8VQ  O1   C1   C2   107.53  3.000
 8VQ  H8   C34  H7   108.13  3.000
 8VQ  H8   C34  H6   108.81  3.000
 8VQ  H7   C34  H6   107.48  3.000
 8VQ  H8   C34  C33  113.54  3.000
 8VQ  H7   C34  C33  109.11  3.000
 8VQ  H6   C34  C33  109.59  3.000
 8VQ  H9   N1   C1,  117.75  3.000
 8VQ  H9   N1   C33  118.48  3.000
 8VQ  C1,  N1   C33  123.75  3.000
 8VQ  H10  C1,  O5,  109.90  3.000
 8VQ  H10  C1,  C2,  109.46  3.000
 8VQ  O5,  C1,  C2,  109.02  3.000
 8VQ  H10  C1,  N1   108.54  3.000
 8VQ  C2,  C1,  N1   110.75  3.000
 8VQ  O5,  C1,  N1   109.16  3.000
 8VQ  H11  C2,  C3,  108.74  3.000
 8VQ  H11  C2,  N2   108.11  3.000
 8VQ  C3,  C2,  N2   109.68  3.000
 8VQ  H11  C2,  C1,  108.61  3.000
 8VQ  N2   C2,  C1,  111.66  3.000
 8VQ  C3,  C2,  C1,  109.97  3.000
 8VQ  H12  N2   C36  117.94  3.000
 8VQ  H12  N2   C2,  117.45  3.000
 8VQ  C36  N2   C2,  123.81  3.000
 8VQ  O37  C36  C38  122.03  3.000
 8VQ  C38  C36  N2   115.11  3.000
 8VQ  O37  C36  N2   122.86  3.000
 8VQ  H15  C38  H14  108.89  3.000
 8VQ  H15  C38  H13  108.13  3.000
 8VQ  H14  C38  H13  107.42  3.000
 8VQ  H15  C38  C36  113.54  3.000
 8VQ  H14  C38  C36  109.72  3.000
 8VQ  H13  C38  C36  108.95  3.000
 8VQ  C5,  O5,  C1,  113.10  3.000
 8VQ  H16  C5,  C4,  108.01  3.000
 8VQ  H16  C5,  C6,  108.83  3.000
 8VQ  C4,  C5,  C6,  112.65  3.000
 8VQ  H16  C5,  O5,  109.97  3.000
 8VQ  C4,  C5,  O5,  109.91  3.000
 8VQ  C6,  C5,  O5,  107.46  3.000
 8VQ  H18  C6,  H17  107.26  3.000
 8VQ  H18  C6,  O6,  111.84  3.000
 8VQ  H17  C6,  O6,  111.33  3.000
 8VQ  H18  C6,  C5,  108.99  3.000
 8VQ  H17  C6,  C5,  108.89  3.000
 8VQ  O6,  C6,  C5,  108.47  3.000
 8VQ  H19  O6,  C6,  107.92  3.000
 8VQ  H20  C4,  O1   111.15  3.000
 8VQ  H20  C4,  C3,  108.94  3.000
 8VQ  O1   C4,  C3,  107.92  3.000
 8VQ  H20  C4,  C5,  109.52  3.000
 8VQ  C3,  C4,  C5,  109.88  3.000
 8VQ  O1   C4,  C5,  109.41  3.000
 8VQ  H21  C3,  O3,  110.99  3.000
 8VQ  H21  C3,  C4,  107.07  3.000
 8VQ  O3,  C3,  C4,  108.68  3.000
 8VQ  H21  C3,  C2,  107.78  3.000
 8VQ  O3,  C3,  C2,  111.43  3.000
 8VQ  C4,  C3,  C2,  110.80  3.000
 8VQ  H22  O3,  C3,  108.09  3.000
 8VQ  C4,  O1   C1   117.62  3.000
 8VQ  H23  O2   C2   108.52  3.000
 8VQ  H24  O4   C4   107.99  3.000
 8VQ  H25  C5   O5   110.03  3.000
 8VQ  H25  C5   C6   108.05  3.000
 8VQ  O5   C5   C6   108.53  3.000
 8VQ  H25  C5   C4   106.88  3.000
 8VQ  C6   C5   C4   112.50  3.000
 8VQ  O5   C5   C4   110.80  3.000
 8VQ  H27  C6   H26  107.11  3.000
 8VQ  H27  C6   C5   107.97  3.000
 8VQ  H26  C6   C5   109.59  3.000
 8VQ  H27  C6   O6   111.60  3.000
 8VQ  H26  C6   O6   111.85  3.000
 8VQ  C5   C6   O6   108.63  3.000
 8VQ  C5   O5   C1   112.38  3.000
 8VQ  C24  O3   C3   116.77  3.000
 8VQ  H29  C24  H28  107.14  3.000
 8VQ  H29  C24  C25  109.46  3.000
 8VQ  H28  C24  C25  110.16  3.000
 8VQ  H29  C24  O3   110.74  3.000
 8VQ  H28  C24  O3   110.98  3.000
 8VQ  C25  C24  O3   108.36  3.000
 8VQ  C30  C25  C26  119.60  3.000
 8VQ  C30  C25  C24  120.48  3.000
 8VQ  C26  C25  C24  119.92  3.000
 8VQ  H30  C26  C27  120.36  3.000
 8VQ  H30  C26  C25  120.18  3.000
 8VQ  C27  C26  C25  119.46  3.000
 8VQ  H31  C27  C28  118.82  3.000
 8VQ  H31  C27  C26  119.84  3.000
 8VQ  C28  C27  C26  121.33  3.000
 8VQ  H32  C28  C29  121.68  3.000
 8VQ  H32  C28  C27  119.08  3.000
 8VQ  C29  C28  C27  119.23  3.000
 8VQ  O31  C29  C30  115.99  3.000
 8VQ  O31  C29  C28  124.49  3.000
 8VQ  C30  C29  C28  119.52  3.000
 8VQ  H33  C30  C29  119.06  3.000
 8VQ  H33  C30  C25  120.09  3.000
 8VQ  C29  C30  C25  120.85  3.000
 8VQ  C32  O31  C29  118.44  3.000
 8VQ  H36  C32  H35  108.74  3.000
 8VQ  H36  C32  H34  108.76  3.000
 8VQ  H35  C32  H34  108.75  3.000
 8VQ  H36  C32  O31  106.56  3.000
 8VQ  H35  C32  O31  111.99  3.000
 8VQ  H34  C32  O31  111.94  3.000
 8VQ  H5   O6   C6   108.03  3.000
 8VQ  N1   C33  C34  114.86  3.000
 8VQ  N1   C33  O35  122.88  3.000
 8VQ  C34  C33  O35  122.26  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
 8VQ  CONST_01  C28  C27  C26  C25    0.00   0.0  0
 8VQ  CONST_02  C28  C29  C30  C25    0.00   0.0  0
 8VQ  CONST_03  C29  C28  C27  C26    0.00   0.0  0
 8VQ  CONST_04  C29  C30  C25  C26    0.00   0.0  0
 8VQ  CONST_05  C30  C25  C26  C27    0.00   0.0  0
 8VQ  CONST_06  C30  C29  C28  C27    0.00   0.0  0
 8VQ  CONST_07  C27  C26  C25  C24  180.00   0.0  0
 8VQ  CONST_08  C29  C30  C25  C24  180.00   0.0  0
 8VQ  CONST_09  O31  C29  C30  C25  180.00   0.0  0
 8VQ  CONST_10  O31  C29  C28  C27  180.00   0.0  0
 8VQ  CONST_11  H31  C27  C26  C25  180.00   0.0  0
 8VQ  CONST_12  H32  C28  C27  C26  180.00   0.0  0
 8VQ  CONST_13  H33  C30  C25  C26  180.00   0.0  0
 8VQ  CONST_14  H30  C26  C27  C28  180.00   0.0  0
 8VQ  CONST_15  C1,  N1   C33  O35    0.00   0.0  0
 8VQ  CONST_16  C1,  N1   C33  C34  180.00   0.0  0
 8VQ  CONST_17  O37  C36  N2   C2,    0.00   0.0  0
 8VQ  CONST_18  C38  C36  N2   C2,  180.00   0.0  0
 8VQ  CONST_19  H9   N1   C33  O35  180.00   0.0  0
 8VQ  CONST_20  H12  N2   C36  C38    0.00   0.0  0
 8VQ  Var_01    C25  C24  O3   C3   154.44  30.0  1
 8VQ  Var_02    C26  C25  C24  O3   -59.20  30.0  2
 8VQ  Var_03    H34  C32  O31  C29  -61.21  30.0  3
 8VQ  Var_04    H6   C34  C33  O35  -43.56  30.0  3
 8VQ  Var_05    H13  C38  C36  N2   106.25  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
 8VQ  chir_01  C4   C3   C5   O4   positiv
 8VQ  chir_02  C3   O3   C4   C2   negativ
 8VQ  chir_03  C2   O2   C3   C1   positiv
 8VQ  chir_04  C1   O5   O1   C2   negativ
 8VQ  chir_05  C1,  O5,  N1   C2,  negativ
 8VQ  chir_06  C2,  N2   C3,  C1,  positiv
 8VQ  chir_07  C5,  O5,  C4,  C6,  negativ
 8VQ  chir_08  C4,  O1   C3,  C5,  negativ
 8VQ  chir_09  C3,  O3,  C4,  C2,  negativ
 8VQ  chir_10  C5   O5   C6   C4   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
 8VQ  plan-1  C2,  0.020
 8VQ  plan-1  N2   0.020
 8VQ  plan-1  C36  0.020
 8VQ  plan-1  C38  0.020
 8VQ  plan-1  O37  0.020
 8VQ  plan-1  H12  0.020
 8VQ  plan-2  C24  0.020
 8VQ  plan-2  C25  0.020
 8VQ  plan-2  C26  0.020
 8VQ  plan-2  C27  0.020
 8VQ  plan-2  C28  0.020
 8VQ  plan-2  C29  0.020
 8VQ  plan-2  C30  0.020
 8VQ  plan-2  O31  0.020
 8VQ  plan-2  H30  0.020
 8VQ  plan-2  H31  0.020
 8VQ  plan-2  H32  0.020
 8VQ  plan-2  H33  0.020
 8VQ  plan-3  O35  0.020
 8VQ  plan-3  C34  0.020
 8VQ  plan-3  N1   0.020
 8VQ  plan-3  C1,  0.020
 8VQ  plan-3  H9   0.020
 8VQ  plan-3  C33  0.020

