# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 08:27:13 2020
#   Inital geometry file: a 195 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]-3-methoxy-benzamide"
#   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(=O)c4cccc(OC)c4)[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
 8VT  8VT  "~{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]-3-methoxy-benzamide"
  ligand  85  45  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8VT
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
 8VT  O35  O  O     0  -0.486   -4.3761  -4.1882  -1.4557
 8VT  C33  C  C     0   0.531   -4.8115  -3.7640  -0.3990
 8VT  C34  C  CH3   0  -0.783   -6.0691  -4.3091   0.2265
 8VT  N1   N  NH1   0  -0.673   -4.2132  -2.7660   0.2956
 8VT  C1,  C  CH1   0   0.262   -3.0151  -2.1215  -0.1177
 8VT  C2,  C  CH1   0  -0.183   -3.0488  -0.6378   0.2584
 8VT  N2   N  NH1   0  -0.673   -4.1342   0.0425  -0.4042
 8VT  C36  C  C     0   0.544   -5.3137   0.3230   0.1889
 8VT  C38  C  CR6   0  -0.017   -6.3605   0.9199  -0.6970
 8VT  C39  C  CR16  0  -0.321   -6.4337   0.6421  -2.0627
 8VT  C40  C  CR16  0  -0.227   -7.4488   1.2080  -2.8142
 8VT  C41  C  CR16  0  -0.378   -8.3885   2.0522  -2.2363
 8VT  C42  C  CR6   0   0.409   -8.3175   2.3246  -0.8714
 8VT  O44  O  O2    0  -0.470   -9.1734   3.1228  -0.2098
 8VT  C45  C  CH3   0  -0.438  -10.2229   3.7377  -0.9322
 8VT  C43  C  CR16  0  -0.370   -7.3068   1.7440  -0.1063
 8VT  O37  O  O     0  -0.477   -5.5251   0.1247   1.3756
 8VT  O5,  O  O2    0  -0.484   -1.9196  -2.7345   0.5166
 8VT  C5,  C  CH1   0  -0.007   -0.6728  -2.2294   0.0873
 8VT  C6,  C  CH2   0  -0.168    0.4045  -3.0940   0.7086
 8VT  O6,  O  OH1   0  -0.667    0.2404  -4.4124   0.2460
 8VT  C4,  C  CH1   0   0.025   -0.5538  -0.7513   0.4888
 8VT  C3,  C  CH1   0   0.022   -1.7198   0.0332  -0.1002
 8VT  O3,  O  OH1   0  -0.644   -1.6661   1.3467   0.3776
 8VT  O1   O  O2    0  -0.515    0.6448  -0.2058  -0.0266
 8VT  C1   C  CH1   0   0.288    1.6430   0.0876   0.8838
 8VT  C2   C  CH1   0  -0.006    2.9599   0.2195   0.1148
 8VT  O2   O  OH1   0  -0.655    3.3336  -1.0027  -0.4686
 8VT  C3   C  CH1   0   0.021    4.0511   0.6296   1.0972
 8VT  C4   C  CH1   0  -0.013    3.6449   1.8844   1.8644
 8VT  O4   O  OH1   0  -0.670    3.6195   2.9673   0.9662
 8VT  C5   C  CH1   0  -0.013    2.2797   1.6368   2.5138
 8VT  C6   C  CH2   0  -0.164    1.7721   2.8495   3.2621
 8VT  O6   O  OH1   0  -0.666    0.6400   2.4854   4.0126
 8VT  O5   O  O2    0  -0.475    1.3246   1.2824   1.5349
 8VT  O3   O  O2    0  -0.495    5.2626   0.8393   0.4188
 8VT  C24  C  CH2   0  -0.209    6.2801  -0.0987   0.6951
 8VT  C25  C  CR6   0   0.089    7.2926  -0.0448  -0.4125
 8VT  C26  C  CR16  0  -0.312    6.8910  -0.2816  -1.7293
 8VT  C27  C  CR16  0  -0.230    7.8290  -0.2463  -2.7433
 8VT  C28  C  CR16  0  -0.395    9.1701   0.0225  -2.4790
 8VT  C29  C  CR6   0   0.398    9.5703   0.2601  -1.1686
 8VT  C30  C  CR16  0  -0.408    8.6213   0.2291  -0.1412
 8VT  O31  O  O2    0  -0.473   10.8357   0.5330  -0.7952
 8VT  C32  C  CH3   0  -0.437   11.8408   0.5544  -1.7887
 8VT  H1   H  HCH3  0   0.273   -5.9220  -5.3605   0.4740
 8VT  H2   H  HCH3  0   0.251   -6.3723  -3.7829   1.1293
 8VT  H3   H  HCH3  0   0.271   -6.8829  -4.2561  -0.4960
 8VT  H4   H  HNH1  0   0.402   -4.6062  -2.4973   1.1845
 8VT  H5   H  HCH1  0   0.231   -2.9237  -2.2219  -1.2070
 8VT  H6   H  HCH1  0   0.284   -3.2003  -0.5524   1.3381
 8VT  H7   H  HNH1  0   0.412   -4.0236   0.2468  -1.3860
 8VT  H8   H  HCR6  0   0.256   -5.7358  -0.0310  -2.5436
 8VT  H9   H  HCR6  0   0.269   -7.5202   0.9871  -3.8709
 8VT  H10  H  HCR6  0   0.287   -9.1626   2.4794  -2.8592
 8VT  H11  H  HCH3  0   0.231   -9.8444   4.3998  -1.7151
 8VT  H12  H  HCH3  0   0.231  -10.8926   3.0018  -1.3845
 8VT  H13  H  HCH3  0   0.262  -10.7864   4.3285  -0.2149
 8VT  H14  H  HCR6  0   0.267   -7.2621   1.9539   0.9551
 8VT  H15  H  HCH1  0   0.227   -0.5968  -2.2994  -1.0107
 8VT  H16  H  HCH2  0   0.207    1.3847  -2.6950   0.4289
 8VT  H17  H  HCH2  0   0.200    0.3274  -3.0300   1.8033
 8VT  H18  H  HOH1  0   0.457    0.9601  -4.9410   0.6015
 8VT  H19  H  HCH1  0   0.248   -0.5839  -0.6708   1.5841
 8VT  H20  H  HCH1  0   0.218   -1.6121   0.0042  -1.1986
 8VT  H21  H  HOH1  0   0.451   -2.3603   1.8546  -0.0555
 8VT  H22  H  HCH1  0   0.183    1.7498  -0.7207   1.6327
 8VT  H23  H  HCH1  0   0.229    2.8377   1.0051  -0.6437
 8VT  H24  H  HOH1  0   0.456    2.7853  -1.1496  -1.2450
 8VT  H25  H  HCH1  0   0.234    4.1586  -0.1754   1.8397
 8VT  H26  H  HCH1  0   0.240    4.3788   2.0467   2.6652
 8VT  H27  H  HOH1  0   0.458    3.7378   3.7831   1.4602
 8VT  H28  H  HCH1  0   0.220    2.4072   0.8147   3.2384
 8VT  H29  H  HCH2  0   0.203    2.5853   3.2117   3.9060
 8VT  H30  H  HCH2  0   0.201    1.5439   3.6505   2.5477
 8VT  H31  H  HOH1  0   0.456    0.3077   3.2742   4.4501
 8VT  H32  H  HCH2  0   0.222    6.7593   0.1114   1.6598
 8VT  H33  H  HCH2  0   0.224    5.8682  -1.1122   0.7561
 8VT  H34  H  HCR6  0   0.248    5.8535  -0.4990  -1.9482
 8VT  H35  H  HCR6  0   0.257    7.5252  -0.4319  -3.7656
 8VT  H36  H  HCR6  0   0.278    9.8744   0.0412  -3.2991
 8VT  H37  H  HCR6  0   0.258    8.9406   0.4262   0.8761
 8VT  H38  H  HCH3  0   0.228   11.9360  -0.4106  -2.2935
 8VT  H39  H  HCH3  0   0.228   11.6570   1.3269  -2.5403
 8VT  H40  H  HCH3  0   0.259   12.7754   0.7759  -1.2795

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
 8VT  O6,  C6,  single    1.407  0.020  1.407
 8VT  C6,  C5,  single    1.515  0.020  1.515
 8VT  C26  C27  aromatic  1.382  0.020  1.382
 8VT  C26  C25  aromatic  1.397  0.020  1.397
 8VT  C27  C28  aromatic  1.393  0.020  1.393
 8VT  C34  C33  single    1.507  0.020  1.507
 8VT  O2   C2   single    1.405  0.020  1.405
 8VT  O5,  C5,  single    1.412  0.020  1.412
 8VT  O5,  C1,  single    1.407  0.020  1.407
 8VT  C5,  C4,  single    1.536  0.020  1.536
 8VT  O35  C33  double    1.219  0.020  1.219
 8VT  C24  C25  single    1.502  0.020  1.502
 8VT  C24  O3   single    1.411  0.020  1.411
 8VT  C25  C30  aromatic  1.384  0.020  1.384
 8VT  C28  C29  aromatic  1.391  0.020  1.391
 8VT  C33  N1   single    1.355  0.020  1.355
 8VT  C3   O3   single    1.404  0.020  1.404
 8VT  C3   C2   single    1.524  0.020  1.524
 8VT  C3   C4   single    1.526  0.020  1.526
 8VT  C30  C29  aromatic  1.399  0.020  1.399
 8VT  C29  O31  single    1.347  0.020  1.347
 8VT  C1   C2   single    1.531  0.020  1.531
 8VT  C1   O1   single    1.382  0.020  1.382
 8VT  C1   O5   single    1.397  0.020  1.397
 8VT  N1   C1,  single    1.422  0.020  1.422
 8VT  C1,  C2,  single    1.531  0.020  1.531
 8VT  C4,  O1   single    1.414  0.020  1.414
 8VT  C4,  C3,  single    1.524  0.020  1.524
 8VT  C5   C4   single    1.532  0.020  1.532
 8VT  C5   O5   single    1.413  0.020  1.413
 8VT  C5   C6   single    1.513  0.020  1.513
 8VT  C4   O4   single    1.407  0.020  1.407
 8VT  O31  C32  single    1.413  0.020  1.413
 8VT  O6   C6   single    1.406  0.020  1.406
 8VT  C2,  C3,  single    1.531  0.020  1.531
 8VT  C2,  N2   single    1.442  0.020  1.442
 8VT  C3,  O3,  single    1.399  0.020  1.399
 8VT  N2   C36  single    1.350  0.020  1.350
 8VT  O37  C36  double    1.222  0.020  1.222
 8VT  C36  C38  single    1.496  0.020  1.496
 8VT  C38  C39  aromatic  1.396  0.020  1.396
 8VT  C38  C43  aromatic  1.387  0.020  1.387
 8VT  C39  C40  aromatic  1.384  0.020  1.384
 8VT  C43  C42  aromatic  1.394  0.020  1.394
 8VT  C40  C41  aromatic  1.389  0.020  1.389
 8VT  C45  O44  single    1.415  0.020  1.415
 8VT  C42  C41  aromatic  1.394  0.020  1.394
 8VT  C42  O44  single    1.344  0.020  1.344
 8VT  C34  H1   single    0.970  0.020  1.090
 8VT  C34  H2   single    0.970  0.020  1.090
 8VT  C34  H3   single    0.970  0.020  1.090
 8VT  N1   H4   single    0.860  0.020  1.020
 8VT  C1,  H5   single    0.970  0.020  1.090
 8VT  C2,  H6   single    0.970  0.020  1.090
 8VT  N2   H7   single    0.860  0.020  1.020
 8VT  C39  H8   single    0.930  0.020  1.080
 8VT  C40  H9   single    0.930  0.020  1.080
 8VT  C41  H10  single    0.930  0.020  1.080
 8VT  C45  H11  single    0.970  0.020  1.090
 8VT  C45  H12  single    0.970  0.020  1.090
 8VT  C45  H13  single    0.970  0.020  1.090
 8VT  C43  H14  single    0.930  0.020  1.080
 8VT  C5,  H15  single    0.970  0.020  1.090
 8VT  C6,  H16  single    0.970  0.020  1.090
 8VT  C6,  H17  single    0.970  0.020  1.090
 8VT  O6,  H18  single    0.850  0.020  0.980
 8VT  C4,  H19  single    0.970  0.020  1.090
 8VT  C3,  H20  single    0.970  0.020  1.090
 8VT  O3,  H21  single    0.850  0.020  0.980
 8VT  C1   H22  single    0.970  0.020  1.090
 8VT  C2   H23  single    0.970  0.020  1.090
 8VT  O2   H24  single    0.850  0.020  0.980
 8VT  C3   H25  single    0.970  0.020  1.090
 8VT  C4   H26  single    0.970  0.020  1.090
 8VT  O4   H27  single    0.850  0.020  0.980
 8VT  C5   H28  single    0.970  0.020  1.090
 8VT  C6   H29  single    0.970  0.020  1.090
 8VT  C6   H30  single    0.970  0.020  1.090
 8VT  O6   H31  single    0.850  0.020  0.980
 8VT  C24  H32  single    0.970  0.020  1.090
 8VT  C24  H33  single    0.970  0.020  1.090
 8VT  C26  H34  single    0.930  0.020  1.080
 8VT  C27  H35  single    0.930  0.020  1.080
 8VT  C28  H36  single    0.930  0.020  1.080
 8VT  C30  H37  single    0.930  0.020  1.080
 8VT  C32  H38  single    0.970  0.020  1.090
 8VT  C32  H39  single    0.970  0.020  1.090
 8VT  C32  H40  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
 8VT  N1   C33  C34  114.97  3.000
 8VT  N1   C33  O35  122.88  3.000
 8VT  C34  C33  O35  122.15  3.000
 8VT  H3   C34  H2   108.58  3.000
 8VT  H3   C34  H1   107.35  3.000
 8VT  H2   C34  H1   108.40  3.000
 8VT  H3   C34  C33  109.30  3.000
 8VT  H2   C34  C33  113.71  3.000
 8VT  H1   C34  C33  109.31  3.000
 8VT  H4   N1   C1,  117.64  3.000
 8VT  H4   N1   C33  118.42  3.000
 8VT  C1,  N1   C33  123.84  3.000
 8VT  H5   C1,  O5,  110.05  3.000
 8VT  H5   C1,  C2,  109.53  3.000
 8VT  O5,  C1,  C2,  109.19  3.000
 8VT  H5   C1,  N1   108.49  3.000
 8VT  C2,  C1,  N1   110.45  3.000
 8VT  O5,  C1,  N1   109.12  3.000
 8VT  H6   C2,  C3,  108.50  3.000
 8VT  H6   C2,  N2   108.21  3.000
 8VT  C3,  C2,  N2   109.80  3.000
 8VT  H6   C2,  C1,  108.74  3.000
 8VT  N2   C2,  C1,  111.15  3.000
 8VT  C3,  C2,  C1,  110.36  3.000
 8VT  H7   N2   C36  118.77  3.000
 8VT  H7   N2   C2,  117.39  3.000
 8VT  C36  N2   C2,  123.63  3.000
 8VT  O37  C36  C38  121.27  3.000
 8VT  C38  C36  N2   115.74  3.000
 8VT  O37  C36  N2   122.98  3.000
 8VT  C43  C38  C39  119.96  3.000
 8VT  C43  C38  C36  117.54  3.000
 8VT  C39  C38  C36  122.47  3.000
 8VT  H8   C39  C40  119.07  3.000
 8VT  H8   C39  C38  121.66  3.000
 8VT  C40  C39  C38  119.24  3.000
 8VT  H9   C40  C41  119.06  3.000
 8VT  H9   C40  C39  119.69  3.000
 8VT  C41  C40  C39  121.24  3.000
 8VT  H10  C41  C42  121.56  3.000
 8VT  H10  C41  C40  118.99  3.000
 8VT  C42  C41  C40  119.46  3.000
 8VT  C43  C42  O44  116.02  3.000
 8VT  O44  C42  C41  124.44  3.000
 8VT  C43  C42  C41  119.53  3.000
 8VT  C45  O44  C42  118.62  3.000
 8VT  H13  C45  H12  108.75  3.000
 8VT  H13  C45  H11  108.84  3.000
 8VT  H12  C45  H11  108.88  3.000
 8VT  H13  C45  O44  106.49  3.000
 8VT  H12  C45  O44  111.92  3.000
 8VT  H11  C45  O44  111.85  3.000
 8VT  H14  C43  C42  119.15  3.000
 8VT  H14  C43  C38  120.30  3.000
 8VT  C42  C43  C38  120.55  3.000
 8VT  C5,  O5,  C1,  113.24  3.000
 8VT  H15  C5,  C4,  108.42  3.000
 8VT  H15  C5,  C6,  108.85  3.000
 8VT  C4,  C5,  C6,  112.76  3.000
 8VT  H15  C5,  O5,  109.93  3.000
 8VT  C4,  C5,  O5,  109.46  3.000
 8VT  C6,  C5,  O5,  107.40  3.000
 8VT  H17  C6,  H16  107.22  3.000
 8VT  H17  C6,  O6,  111.95  3.000
 8VT  H16  C6,  O6,  111.22  3.000
 8VT  H17  C6,  C5,  108.99  3.000
 8VT  H16  C6,  C5,  108.91  3.000
 8VT  O6,  C6,  C5,  108.49  3.000
 8VT  H18  O6,  C6,  107.85  3.000
 8VT  H19  C4,  O1   110.99  3.000
 8VT  H19  C4,  C3,  109.07  3.000
 8VT  O1   C4,  C3,  108.00  3.000
 8VT  H19  C4,  C5,  109.20  3.000
 8VT  C3,  C4,  C5,  109.58  3.000
 8VT  O1   C4,  C5,  109.97  3.000
 8VT  H20  C3,  O3,  111.15  3.000
 8VT  H20  C3,  C4,  107.24  3.000
 8VT  O3,  C3,  C4,  108.79  3.000
 8VT  H20  C3,  C2,  107.82  3.000
 8VT  O3,  C3,  C2,  111.39  3.000
 8VT  C4,  C3,  C2,  110.36  3.000
 8VT  H21  O3,  C3,  108.29  3.000
 8VT  C1   O1   C4,  116.99  3.000
 8VT  H22  C1   O5   109.33  3.000
 8VT  H22  C1   C2   108.65  3.000
 8VT  O5   C1   C2   110.88  3.000
 8VT  H22  C1   O1   111.11  3.000
 8VT  O5   C1   O1   108.89  3.000
 8VT  C2   C1   O1   107.98  3.000
 8VT  H23  C2   C3   109.40  3.000
 8VT  H23  C2   O2   111.40  3.000
 8VT  C3   C2   O2   108.14  3.000
 8VT  H23  C2   C1   108.22  3.000
 8VT  C3   C2   C1   108.38  3.000
 8VT  O2   C2   C1   111.26  3.000
 8VT  H24  O2   C2   108.45  3.000
 8VT  H25  C3   O3   110.54  3.000
 8VT  H25  C3   C4   106.76  3.000
 8VT  O3   C3   C4   110.47  3.000
 8VT  H25  C3   C2   107.94  3.000
 8VT  C4   C3   C2   110.78  3.000
 8VT  O3   C3   C2   110.26  3.000
 8VT  H26  C4   C5   108.08  3.000
 8VT  H26  C4   O4   111.34  3.000
 8VT  C5   C4   O4   112.27  3.000
 8VT  H26  C4   C3   108.07  3.000
 8VT  O4   C4   C3   108.46  3.000
 8VT  C5   C4   C3   108.51  3.000
 8VT  H27  O4   C4   108.83  3.000
 8VT  H28  C5   O5   110.26  3.000
 8VT  H28  C5   C6   108.14  3.000
 8VT  O5   C5   C6   108.48  3.000
 8VT  H28  C5   C4   107.21  3.000
 8VT  C6   C5   C4   112.28  3.000
 8VT  O5   C5   C4   110.44  3.000
 8VT  H30  C6   H29  107.14  3.000
 8VT  H30  C6   O6   111.66  3.000
 8VT  H29  C6   O6   111.62  3.000
 8VT  H30  C6   C5   109.45  3.000
 8VT  H29  C6   C5   107.81  3.000
 8VT  O6   C6   C5   109.07  3.000
 8VT  H31  O6   C6   107.98  3.000
 8VT  C5   O5   C1   112.54  3.000
 8VT  C24  O3   C3   115.35  3.000
 8VT  H33  C24  H32  107.00  3.000
 8VT  H33  C24  C25  109.13  3.000
 8VT  H32  C24  C25  110.30  3.000
 8VT  H33  C24  O3   110.78  3.000
 8VT  H32  C24  O3   111.08  3.000
 8VT  C25  C24  O3   108.53  3.000
 8VT  C30  C25  C26  119.64  3.000
 8VT  C30  C25  C24  120.67  3.000
 8VT  C26  C25  C24  119.69  3.000
 8VT  H34  C26  C27  120.49  3.000
 8VT  H34  C26  C25  120.02  3.000
 8VT  C27  C26  C25  119.49  3.000
 8VT  H35  C27  C28  118.84  3.000
 8VT  H35  C27  C26  119.88  3.000
 8VT  C28  C27  C26  121.28  3.000
 8VT  H36  C28  C29  121.63  3.000
 8VT  H36  C28  C27  119.11  3.000
 8VT  C29  C28  C27  119.26  3.000
 8VT  O31  C29  C30  115.98  3.000
 8VT  O31  C29  C28  124.47  3.000
 8VT  C30  C29  C28  119.54  3.000
 8VT  H37  C30  C29  119.03  3.000
 8VT  H37  C30  C25  120.18  3.000
 8VT  C29  C30  C25  120.79  3.000
 8VT  C32  O31  C29  118.44  3.000
 8VT  H40  C32  H39  108.81  3.000
 8VT  H40  C32  H38  108.74  3.000
 8VT  H39  C32  H38  108.72  3.000
 8VT  H40  C32  O31  106.57  3.000
 8VT  H39  C32  O31  111.99  3.000
 8VT  H38  C32  O31  111.91  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
 8VT  CONST_01  C41  C40  C39  C38     0.00   0.0  0
 8VT  CONST_02  C41  C42  C43  C38     0.00   0.0  0
 8VT  CONST_03  C42  C43  C38  C39     0.00   0.0  0
 8VT  CONST_04  C42  C41  C40  C39     0.00   0.0  0
 8VT  CONST_05  C43  C38  C39  C40     0.00   0.0  0
 8VT  CONST_06  C43  C42  C41  C40     0.00   0.0  0
 8VT  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 8VT  CONST_08  C28  C29  C30  C25     0.00   0.0  0
 8VT  CONST_09  C29  C28  C27  C26     0.00   0.0  0
 8VT  CONST_10  C29  C30  C25  C26     0.00   0.0  0
 8VT  CONST_11  C30  C25  C26  C27     0.00   0.0  0
 8VT  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 8VT  CONST_13  C40  C39  C38  C36   180.00   0.0  0
 8VT  CONST_14  C42  C43  C38  C36   180.00   0.0  0
 8VT  CONST_15  O44  C42  C43  C38   180.00   0.0  0
 8VT  CONST_16  O44  C42  C41  C40   180.00   0.0  0
 8VT  CONST_17  C27  C26  C25  C24   180.00   0.0  0
 8VT  CONST_18  C29  C30  C25  C24   180.00   0.0  0
 8VT  CONST_19  O31  C29  C30  C25   180.00   0.0  0
 8VT  CONST_20  O31  C29  C28  C27   180.00   0.0  0
 8VT  CONST_21  H9   C40  C39  C38   180.00   0.0  0
 8VT  CONST_22  H14  C43  C38  C39   180.00   0.0  0
 8VT  CONST_23  H10  C41  C40  C39   180.00   0.0  0
 8VT  CONST_24  H8   C39  C40  C41   180.00   0.0  0
 8VT  CONST_25  H35  C27  C26  C25   180.00   0.0  0
 8VT  CONST_26  H36  C28  C27  C26   180.00   0.0  0
 8VT  CONST_27  H37  C30  C25  C26   180.00   0.0  0
 8VT  CONST_28  H34  C26  C27  C28   180.00   0.0  0
 8VT  CONST_29  C38  C36  N2   C2,   180.00   0.0  0
 8VT  CONST_30  C1,  N1   C33  O35     0.00   0.0  0
 8VT  CONST_31  C1,  N1   C33  C34   180.00   0.0  0
 8VT  CONST_32  O37  C36  N2   C2,     0.00   0.0  0
 8VT  CONST_33  H7   N2   C36  C38     0.00   0.0  0
 8VT  CONST_34  H4   N1   C33  O35   180.00   0.0  0
 8VT  Var_01    C39  C38  C36  N2     29.91  30.0  2
 8VT  Var_02    C43  C42  O44  C45  -179.82  30.0  3
 8VT  Var_03    C25  C24  O3   C3    160.43  30.0  1
 8VT  Var_04    C26  C25  C24  O3    -57.98  30.0  2
 8VT  Var_05    H11  C45  O44  C42   -61.28  30.0  3
 8VT  Var_06    H38  C32  O31  C29   -60.43  30.0  3
 8VT  Var_07    H1   C34  C33  O35    62.99  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
 8VT  chir_01  C1,  O5,  N1   C2,  negativ
 8VT  chir_02  C2,  N2   C3,  C1,  positiv
 8VT  chir_03  C5,  O5,  C4,  C6,  negativ
 8VT  chir_04  C4,  O1   C3,  C5,  negativ
 8VT  chir_05  C3,  O3,  C4,  C2,  negativ
 8VT  chir_06  C1   O1   O5   C2   positiv
 8VT  chir_07  C2   O2   C1   C3   negativ
 8VT  chir_08  C3   O3   C4   C2   negativ
 8VT  chir_09  C4   O4   C3   C5   positiv
 8VT  chir_10  C5   O5   C4   C6   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
 8VT  plan-1  C36  0.020
 8VT  plan-1  C38  0.020
 8VT  plan-1  C39  0.020
 8VT  plan-1  C40  0.020
 8VT  plan-1  C41  0.020
 8VT  plan-1  C42  0.020
 8VT  plan-1  O44  0.020
 8VT  plan-1  C43  0.020
 8VT  plan-1  H8   0.020
 8VT  plan-1  H9   0.020
 8VT  plan-1  H10  0.020
 8VT  plan-1  H14  0.020
 8VT  plan-2  O35  0.020
 8VT  plan-2  C33  0.020
 8VT  plan-2  C34  0.020
 8VT  plan-2  N1   0.020
 8VT  plan-2  C1,  0.020
 8VT  plan-2  H4   0.020
 8VT  plan-3  C24  0.020
 8VT  plan-3  C25  0.020
 8VT  plan-3  C26  0.020
 8VT  plan-3  C27  0.020
 8VT  plan-3  C28  0.020
 8VT  plan-3  C29  0.020
 8VT  plan-3  C30  0.020
 8VT  plan-3  O31  0.020
 8VT  plan-3  H34  0.020
 8VT  plan-3  H35  0.020
 8VT  plan-3  H36  0.020
 8VT  plan-3  H37  0.020
 8VT  plan-4  C2,  0.020
 8VT  plan-4  N2   0.020
 8VT  plan-4  C36  0.020
 8VT  plan-4  C38  0.020
 8VT  plan-4  O37  0.020
 8VT  plan-4  H7   0.020

