56V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O13 | C10 | sing | 1.43Å | 1.47Å | |
| C10 | N9 | sing | 1.46Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | N9 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.52Å | Aromatic |
| N9 | C8 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | S12 | sing | 1.82Å | 1.80Å | |
| C1 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | S12 | sing | 1.77Å | 1.73Å | |
| C8 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.0° | 120.4° |
| C5 | C4 | C3 | 120.5° | 119.6° |
| C5 | C4 | H2 | 119.7° | 120.2° |
| C4 | C5 | H3 | 120.5° | 119.8° |
| C5 | C6 | C1 | 123.8° | 120.6° |
| C6 | C5 | H3 | 120.5° | 119.7° |
| C5 | C6 | H4 | 118.1° | 119.8° |
| C4 | C3 | N9 | 133.4° | 133.0° |
| C4 | C3 | C2 | 119.5° | 120.3° |
| C3 | C4 | H2 | 119.8° | 120.2° |
| O13 | C10 | N9 | 124.1° | 108.9° |
| O13 | C10 | C11 | 109.3° | 108.9° |
| O13 | C10 | H5 | 106.0° | 108.7° |
| C10 | O13 | H7 | 109.5° | 114.0° |
| N9 | C10 | C11 | 105.6° | 112.6° |
| C10 | N9 | C3 | 136.8° | 136.7° |
| C10 | N9 | C8 | 121.0° | 117.0° |
| N9 | C10 | H5 | 105.2° | 108.8° |
| C10 | C11 | S12 | 106.2° | 104.3° |
| C11 | C10 | H5 | 105.2° | 108.9° |
| C10 | C11 | H6 | 110.3° | 110.4° |
| C10 | C11 | H8 | 110.3° | 110.5° |
| C6 | C1 | C2 | 119.3° | 119.6° |
| C6 | C1 | H1 | 120.4° | 120.2° |
| C1 | C6 | H4 | 118.1° | 119.7° |
| N9 | C3 | C2 | 107.2° | 106.7° |
| C3 | N9 | C8 | 102.1° | 106.4° |
| C3 | C2 | C1 | 117.9° | 119.5° |
| C3 | C2 | N7 | 108.7° | 106.9° |
| N9 | C8 | S12 | 108.2° | 110.0° |
| N9 | C8 | N7 | 122.0° | 110.5° |
| C11 | S12 | C8 | 99.0° | 96.2° |
| S12 | C11 | H6 | 110.3° | 110.5° |
| S12 | C11 | H8 | 110.3° | 110.5° |
| C1 | C2 | N7 | 133.4° | 133.6° |
| C2 | C1 | H1 | 120.3° | 120.2° |
| C2 | N7 | C8 | 100.0° | 109.6° |
| S12 | C8 | N7 | 129.8° | 139.6° |
| H6 | C11 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.6° |
| C5 | C4 | C3 | N9 | 178.4° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C1 | H4 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 1.3° | 0.6° |
| C5 | C6 | C1 | H1 | 178.7° | 179.7° |
| C6 | C5 | C4 | H2 | 179.6° | 179.7° |
| C4 | C3 | N9 | C10 | 4.9° | 0.1° |
| C4 | C3 | N9 | C2 | 178.8° | 179.9° |
| C4 | C3 | N9 | C8 | 179.4° | 179.9° |
| C4 | C3 | C2 | C1 | 1.5° | 0.0° |
| C4 | C3 | C2 | N7 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.6° | 180.0° |
| O13 | C10 | N9 | C11 | 127.1° | 120.9° |
| O13 | C10 | N9 | H5 | 122.0° | 118.3° |
| O13 | C10 | C11 | H5 | 113.5° | 118.3° |
| O13 | C10 | N9 | C3 | 57.3° | 59.2° |
| O13 | C10 | N9 | C8 | 129.0° | 120.8° |
| O13 | C10 | C11 | S12 | 136.6° | 120.8° |
| O13 | C10 | C11 | H6 | 17.1° | 2.1° |
| O13 | C10 | C11 | H8 | 103.9° | 120.5° |
| N9 | C10 | C11 | H5 | 110.9° | 120.8° |
| C10 | N9 | C3 | C8 | 174.5° | 180.0° |
| C10 | N9 | C3 | C2 | 176.3° | 180.0° |
| N9 | C10 | C11 | S12 | 1.0° | 0.1° |
| C10 | N9 | C8 | S12 | 1.8° | 0.0° |
| C10 | N9 | C8 | N7 | 177.8° | 180.0° |
| N9 | C10 | C11 | H6 | 118.5° | 118.7° |
| N9 | C10 | O13 | H7 | 180.0° | 180.0° |
| N9 | C10 | C11 | H8 | 120.5° | 118.7° |
| C11 | C10 | N9 | C3 | 175.7° | 180.0° |
| C11 | C10 | N9 | C8 | 2.0° | 0.0° |
| C10 | C11 | S12 | H6 | 119.5° | 118.6° |
| C10 | C11 | S12 | H8 | 119.5° | 118.7° |
| C10 | C11 | S12 | C8 | 0.2° | 0.0° |
| C10 | C11 | H6 | H8 | 121.5° | 122.6° |
| C11 | C10 | O13 | H7 | 54.5° | 57.0° |
| C6 | C1 | C2 | C3 | 1.9° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | N7 | 179.8° | 179.8° |
| C1 | C6 | C5 | H3 | 179.9° | 179.7° |
| N9 | C3 | C2 | C1 | 177.5° | 179.9° |
| N9 | C3 | C2 | N7 | 1.2° | 0.0° |
| C3 | N9 | C8 | S12 | 177.4° | 180.0° |
| C3 | N9 | C8 | N7 | 2.2° | 0.0° |
| N9 | C3 | C4 | H2 | 1.6° | 0.1° |
| C3 | N9 | C10 | H5 | 64.7° | 59.2° |
| C2 | C3 | N9 | C8 | 1.8° | 0.0° |
| C3 | C2 | C1 | N7 | 178.4° | 180.0° |
| C3 | C2 | N7 | C8 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 178.1° | 180.0° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| N9 | C8 | S12 | C11 | 0.9° | 0.0° |
| N9 | C8 | N7 | C2 | 1.4° | 0.0° |
| N9 | C8 | S12 | N7 | 179.6° | 180.0° |
| C8 | N9 | C10 | H5 | 109.0° | 120.9° |
| C11 | S12 | C8 | N7 | 178.7° | 180.0° |
| S12 | C11 | C10 | H5 | 109.9° | 120.9° |
| S12 | C11 | H6 | H8 | 121.5° | 122.6° |
| C1 | C2 | N7 | C8 | 178.5° | 179.9° |
| C2 | C1 | C6 | H4 | 178.7° | 180.0° |
| C2 | N7 | C8 | S12 | 178.1° | 180.0° |
| N7 | C2 | C1 | H1 | 0.2° | 0.1° |
| C8 | S12 | C11 | H6 | 119.3° | 118.7° |
| C8 | S12 | C11 | H8 | 119.7° | 118.7° |
| H1 | C1 | C6 | H4 | 1.3° | 0.3° |
| H2 | C4 | C5 | H3 | 0.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.1° | 0.2° |
| H5 | C10 | C11 | H6 | 130.6° | 120.5° |
| H5 | C10 | O13 | H7 | 58.5° | 61.5° |
| H5 | C10 | C11 | H8 | 9.6° | 2.1° |
