VT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | PAL | doub | 1.48Å | 1.61Å | |
| PAL | OAP | sing | 1.61Å | 1.65Å | |
| PAL | OAN | sing | 1.61Å | 1.49Å | |
| PAL | CAK | sing | 1.82Å | 1.82Å | |
| CAK | PAM | sing | 1.82Å | 1.85Å | |
| CAK | NAJ | sing | 1.47Å | 1.49Å | |
| PAM | OAR | doub | 1.48Å | 1.64Å | |
| PAM | OAS | sing | 1.61Å | 1.64Å | |
| PAM | OAQ | sing | 1.61Å | 1.48Å | |
| NAJ | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | CAC | sing | 1.45Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| CAC | CAD | doub | 1.32Å | 1.34Å | Aromatic |
| CAD | SAE | sing | 1.75Å | 1.69Å | Aromatic |
| SAE | C6 | sing | 1.76Å | 1.56Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | CAT | sing | 1.48Å | 1.39Å | |
| CAT | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| OAP | H1 | sing | 0.97Å | 0.95Å | |
| OAN | H2 | sing | 0.97Å | 0.95Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| OAS | H4 | sing | 0.97Å | 0.95Å | |
| OAQ | H5 | sing | 0.97Å | 0.95Å | |
| NAJ | H6 | sing | 0.97Å | 1.00Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.08Å | 1.08Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| CAV | H13 | sing | 1.08Å | 1.08Å | |
| CAW | H14 | sing | 1.08Å | 1.08Å | |
| CAX | H15 | sing | 1.08Å | 1.08Å | |
| CAY | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | PAL | OAP | 108.8° | 109.5° |
| OAO | PAL | OAN | 112.1° | 109.5° |
| OAO | PAL | CAK | 106.5° | 109.5° |
| OAP | PAL | OAN | 113.8° | 109.4° |
| OAP | PAL | CAK | 105.6° | 109.5° |
| PAL | OAP | H1 | 109.5° | 114.1° |
| OAN | PAL | CAK | 109.7° | 109.5° |
| PAL | OAN | H2 | 109.5° | 114.0° |
| PAL | CAK | PAM | 109.7° | 109.4° |
| PAL | CAK | NAJ | 110.8° | 109.5° |
| PAL | CAK | H3 | 106.4° | 109.4° |
| PAM | CAK | NAJ | 113.5° | 109.5° |
| CAK | PAM | OAR | 105.5° | 109.5° |
| CAK | PAM | OAS | 101.2° | 109.5° |
| CAK | PAM | OAQ | 111.0° | 109.5° |
| PAM | CAK | H3 | 106.1° | 109.5° |
| CAK | NAJ | C4 | 113.3° | 120.0° |
| NAJ | CAK | H3 | 110.1° | 109.4° |
| CAK | NAJ | H6 | 108.5° | 119.9° |
| OAR | PAM | OAS | 109.5° | 109.5° |
| OAR | PAM | OAQ | 115.7° | 109.4° |
| OAS | PAM | OAQ | 112.7° | 109.5° |
| PAM | OAS | H4 | 109.5° | 114.0° |
| PAM | OAQ | H5 | 109.5° | 114.0° |
| NAJ | C4 | N3 | 118.6° | 120.5° |
| NAJ | C4 | C5 | 120.4° | 120.4° |
| C4 | NAJ | H6 | 108.5° | 120.0° |
| N3 | C4 | C5 | 121.0° | 119.1° |
| C4 | N3 | C2 | 121.2° | 121.1° |
| C4 | C5 | CAC | 127.4° | 130.4° |
| C4 | C5 | C6 | 117.2° | 117.6° |
| N3 | C2 | N1 | 119.5° | 122.0° |
| N3 | C2 | CAT | 116.9° | 119.1° |
| CAC | C5 | C6 | 115.4° | 112.0° |
| C5 | CAC | CAD | 112.3° | 114.8° |
| C5 | CAC | H8 | 123.9° | 122.5° |
| C5 | C6 | SAE | 108.2° | 109.6° |
| C5 | C6 | N1 | 122.6° | 119.2° |
| CAC | CAD | SAE | 107.0° | 111.4° |
| CAD | CAC | H8 | 123.8° | 122.6° |
| CAC | CAD | H9 | 126.5° | 124.3° |
| CAD | SAE | C6 | 97.1° | 92.2° |
| SAE | CAD | H9 | 126.6° | 124.3° |
| SAE | C6 | N1 | 129.2° | 131.2° |
| C6 | N1 | C2 | 118.5° | 121.0° |
| N1 | C2 | CAT | 123.5° | 119.0° |
| C2 | CAT | CAU | 120.1° | 120.2° |
| C2 | CAT | CAY | 119.8° | 120.1° |
| CAU | CAT | CAY | 120.0° | 119.7° |
| CAT | CAU | CAV | 120.9° | 119.9° |
| CAT | CAU | H12 | 119.5° | 120.0° |
| CAT | CAY | CAX | 119.3° | 119.9° |
| CAT | CAY | H16 | 120.4° | 120.0° |
| CAU | CAV | CAW | 118.0° | 120.1° |
| CAV | CAU | H12 | 119.5° | 120.1° |
| CAU | CAV | H13 | 121.0° | 120.0° |
| CAV | CAW | CAX | 121.1° | 120.2° |
| CAW | CAV | H13 | 121.0° | 119.9° |
| CAV | CAW | H14 | 119.4° | 119.9° |
| CAW | CAX | CAY | 120.5° | 120.2° |
| CAX | CAW | H14 | 119.4° | 119.9° |
| CAW | CAX | H15 | 119.7° | 119.9° |
| CAY | CAX | H15 | 119.7° | 119.9° |
| CAX | CAY | H16 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | PAL | OAP | OAN | 125.7° | 120.0° |
| OAO | PAL | OAP | CAK | 113.9° | 120.0° |
| OAO | PAL | OAN | CAK | 118.1° | 120.0° |
| OAO | PAL | CAK | PAM | 61.6° | 60.0° |
| OAO | PAL | CAK | NAJ | 64.5° | 180.0° |
| OAO | PAL | OAP | H1 | 0.0° | 60.0° |
| OAO | PAL | OAN | H2 | 0.0° | 180.0° |
| OAO | PAL | CAK | H3 | 175.9° | 60.0° |
| OAP | PAL | OAN | CAK | 118.0° | 120.0° |
| OAP | PAL | CAK | PAM | 53.9° | 60.0° |
| OAP | PAL | CAK | NAJ | 180.0° | 60.0° |
| OAP | PAL | OAN | H2 | 123.9° | 60.0° |
| OAP | PAL | CAK | H3 | 60.4° | 180.0° |
| OAN | PAL | CAK | PAM | 176.9° | 180.0° |
| OAN | PAL | CAK | NAJ | 57.0° | 59.9° |
| OAN | PAL | OAP | H1 | 125.7° | 60.0° |
| OAN | PAL | CAK | H3 | 62.6° | 60.0° |
| PAL | CAK | PAM | NAJ | 124.6° | 120.0° |
| PAL | CAK | PAM | H3 | 114.5° | 120.0° |
| PAL | CAK | NAJ | H3 | 117.4° | 120.0° |
| PAL | CAK | PAM | OAR | 56.8° | 180.0° |
| PAL | CAK | PAM | OAS | 170.9° | 60.0° |
| PAL | CAK | PAM | OAQ | 69.2° | 60.0° |
| PAL | CAK | NAJ | C4 | 121.0° | 75.0° |
| CAK | PAL | OAP | H1 | 113.9° | 180.0° |
| CAK | PAL | OAN | H2 | 118.1° | 60.0° |
| PAL | CAK | NAJ | H6 | 0.4° | 105.0° |
| PAM | CAK | NAJ | H3 | 118.7° | 120.1° |
| CAK | PAM | OAR | OAS | 108.2° | 120.0° |
| CAK | PAM | OAR | OAQ | 123.2° | 120.0° |
| CAK | PAM | OAS | OAQ | 118.7° | 120.0° |
| PAM | CAK | NAJ | C4 | 115.0° | 165.0° |
| CAK | PAM | OAS | H4 | 111.1° | 180.0° |
| CAK | PAM | OAQ | H5 | 120.2° | 60.0° |
| PAM | CAK | NAJ | H6 | 124.4° | 15.0° |
| NAJ | CAK | PAM | OAR | 67.7° | 60.0° |
| NAJ | CAK | PAM | OAS | 46.4° | 180.0° |
| NAJ | CAK | PAM | OAQ | 166.2° | 60.0° |
| CAK | NAJ | C4 | H6 | 120.6° | 180.0° |
| CAK | NAJ | C4 | N3 | 12.8° | 0.0° |
| CAK | NAJ | C4 | C5 | 166.2° | 179.7° |
| OAR | PAM | OAS | OAQ | 130.2° | 120.0° |
| OAR | PAM | CAK | H3 | 171.3° | 60.0° |
| OAR | PAM | OAS | H4 | 0.0° | 60.0° |
| OAR | PAM | OAQ | H5 | 0.0° | 180.0° |
| OAS | PAM | CAK | H3 | 74.6° | 60.0° |
| OAS | PAM | OAQ | H5 | 127.0° | 60.0° |
| OAQ | PAM | CAK | H3 | 45.3° | 180.0° |
| OAQ | PAM | OAS | H4 | 130.2° | 60.0° |
| NAJ | C4 | N3 | C5 | 179.1° | 179.7° |
| NAJ | C4 | N3 | C2 | 179.6° | 180.0° |
| NAJ | C4 | C5 | CAC | 1.5° | 0.0° |
| NAJ | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | NAJ | CAK | H3 | 3.6° | 45.0° |
| N3 | C4 | C5 | CAC | 179.4° | 179.7° |
| N3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | N3 | C2 | N1 | 1.8° | 0.0° |
| C4 | N3 | C2 | CAT | 177.5° | 180.0° |
| N3 | C4 | NAJ | H6 | 107.7° | 180.0° |
| C5 | C4 | N3 | C2 | 1.3° | 0.3° |
| C4 | C5 | CAC | C6 | 179.2° | 180.0° |
| C4 | C5 | CAC | CAD | 179.1° | 180.0° |
| C4 | C5 | C6 | SAE | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | NAJ | H6 | 73.2° | 0.3° |
| C4 | C5 | CAC | H8 | 0.9° | 0.0° |
| N3 | C2 | N1 | C6 | 1.3° | 0.2° |
| N3 | C2 | N1 | CAT | 175.4° | 180.0° |
| N3 | C2 | CAT | CAU | 7.6° | 180.0° |
| N3 | C2 | CAT | CAY | 176.3° | 0.3° |
| C5 | CAC | CAD | H8 | 180.0° | 180.0° |
| C5 | CAC | CAD | SAE | 0.4° | 0.0° |
| CAC | C5 | C6 | SAE | 0.3° | 0.0° |
| CAC | C5 | C6 | N1 | 179.0° | 180.0° |
| C5 | CAC | CAD | H9 | 179.6° | 179.9° |
| C6 | C5 | CAC | CAD | 0.1° | 0.0° |
| C5 | C6 | SAE | CAD | 0.5° | 0.0° |
| C5 | C6 | SAE | N1 | 179.2° | 179.9° |
| C5 | C6 | N1 | C2 | 0.2° | 0.2° |
| C6 | C5 | CAC | H8 | 179.9° | 180.0° |
| CAC | CAD | SAE | H9 | 180.0° | 179.9° |
| CAC | CAD | SAE | C6 | 0.5° | 0.0° |
| CAD | SAE | C6 | N1 | 178.8° | 180.0° |
| SAE | CAD | CAC | H8 | 179.6° | 180.0° |
| SAE | C6 | N1 | C2 | 178.9° | 179.7° |
| C6 | SAE | CAD | H9 | 179.5° | 179.9° |
| C6 | N1 | C2 | CAT | 176.7° | 179.7° |
| N1 | C2 | CAT | CAU | 167.9° | 0.0° |
| N1 | C2 | CAT | CAY | 8.1° | 179.7° |
| C2 | CAT | CAU | CAY | 176.1° | 179.7° |
| C2 | CAT | CAU | CAV | 178.2° | 180.0° |
| C2 | CAT | CAY | CAX | 177.6° | 179.7° |
| C2 | CAT | CAU | H12 | 1.8° | 0.0° |
| C2 | CAT | CAY | H16 | 2.4° | 0.0° |
| CAT | CAU | CAV | H12 | 180.0° | 180.0° |
| CAT | CAU | CAV | CAW | 2.0° | 0.0° |
| CAU | CAT | CAY | CAX | 1.5° | 0.6° |
| CAT | CAU | CAV | H13 | 178.0° | 180.0° |
| CAU | CAT | CAY | H16 | 178.5° | 179.7° |
| CAY | CAT | CAU | CAV | 2.1° | 0.3° |
| CAT | CAY | CAX | CAW | 0.9° | 0.6° |
| CAT | CAY | CAX | H16 | 180.0° | 179.7° |
| CAY | CAT | CAU | H12 | 177.9° | 179.7° |
| CAT | CAY | CAX | H15 | 179.1° | 179.7° |
| CAU | CAV | CAW | H13 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAX | 1.4° | 0.0° |
| CAU | CAV | CAW | H14 | 178.6° | 180.0° |
| CAV | CAW | CAX | H14 | 180.0° | 180.0° |
| CAV | CAW | CAX | CAY | 0.8° | 0.3° |
| CAW | CAV | CAU | H12 | 178.0° | 180.0° |
| CAV | CAW | CAX | H15 | 179.1° | 180.0° |
| CAW | CAX | CAY | H15 | 180.0° | 179.7° |
| CAX | CAW | CAV | H13 | 178.6° | 180.0° |
| CAW | CAX | CAY | H16 | 179.1° | 179.7° |
| CAY | CAX | CAW | H14 | 179.2° | 179.7° |
| H3 | CAK | NAJ | H6 | 117.0° | 135.0° |
| H8 | CAC | CAD | H9 | 0.4° | 0.1° |
| H12 | CAU | CAV | H13 | 2.0° | 0.0° |
| H13 | CAV | CAW | H14 | 1.4° | 0.0° |
| H14 | CAW | CAX | H15 | 0.9° | 0.0° |
| H15 | CAX | CAY | H16 | 0.9° | 0.0° |
