3VY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N7 | sing | 1.47Å | 1.49Å | |
| N7 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| N7 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.47Å | 1.47Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| O13 | C12 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C12 | O14 | sing | 1.34Å | 1.25Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| O14 | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N7 | C8 | 125.8° | 125.1° |
| C10 | N7 | C5 | 123.8° | 125.1° |
| N7 | C10 | H4 | 109.5° | 109.5° |
| N7 | C10 | H5 | 109.5° | 109.5° |
| N7 | C10 | H6 | 109.5° | 109.5° |
| C8 | N7 | C5 | 110.3° | 109.9° |
| N7 | C8 | C9 | 109.9° | 110.0° |
| N7 | C8 | H1 | 125.1° | 125.0° |
| N7 | C5 | C4 | 132.4° | 133.5° |
| N7 | C5 | C6 | 108.9° | 107.2° |
| C8 | C9 | C6 | 104.2° | 107.0° |
| C8 | C9 | C11 | 128.3° | 126.5° |
| C9 | C8 | H1 | 125.0° | 125.1° |
| C4 | C5 | C6 | 118.8° | 119.4° |
| C5 | C4 | C3 | 119.8° | 119.7° |
| C5 | C4 | H2 | 120.1° | 120.1° |
| C5 | C6 | C9 | 106.7° | 106.1° |
| C5 | C6 | C1 | 122.6° | 119.9° |
| C4 | C3 | C2 | 120.4° | 120.7° |
| C3 | C4 | H2 | 120.1° | 120.2° |
| C4 | C3 | H9 | 119.8° | 119.6° |
| C6 | C9 | C11 | 127.6° | 126.5° |
| C9 | C6 | C1 | 130.7° | 134.0° |
| C9 | C11 | C12 | 113.0° | 109.5° |
| C9 | C11 | H7 | 108.6° | 109.5° |
| C9 | C11 | H8 | 108.6° | 109.5° |
| C6 | C1 | C2 | 118.4° | 119.8° |
| C6 | C1 | H11 | 120.8° | 120.1° |
| C11 | C12 | O13 | 118.6° | 119.9° |
| C11 | C12 | O14 | 119.2° | 120.0° |
| C12 | C11 | H7 | 108.6° | 109.4° |
| C12 | C11 | H8 | 108.6° | 109.5° |
| C3 | C2 | C1 | 120.0° | 120.5° |
| C3 | C2 | H3 | 120.0° | 119.7° |
| C2 | C3 | H9 | 119.8° | 119.7° |
| O13 | C12 | O14 | 122.2° | 120.0° |
| C1 | C2 | H3 | 120.0° | 119.8° |
| C2 | C1 | H11 | 120.8° | 120.1° |
| C12 | O14 | H10 | 109.5° | 117.0° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.4° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N7 | C8 | C5 | 179.9° | 179.5° |
| C10 | N7 | C8 | C9 | 179.6° | 179.9° |
| C10 | N7 | C5 | C4 | 0.2° | 0.4° |
| C10 | N7 | C5 | C6 | 180.0° | 179.9° |
| C10 | N7 | C8 | H1 | 0.4° | 0.3° |
| N7 | C10 | H4 | H5 | 120.0° | 120.0° |
| N7 | C10 | H4 | H6 | 120.0° | 120.0° |
| N7 | C10 | H5 | H6 | 120.0° | 120.0° |
| N7 | C8 | C9 | H1 | 180.0° | 179.8° |
| C8 | N7 | C5 | C4 | 179.7° | 179.9° |
| C8 | N7 | C5 | C6 | 0.1° | 0.4° |
| N7 | C8 | C9 | C6 | 0.5° | 0.2° |
| N7 | C8 | C9 | C11 | 179.1° | 179.6° |
| C8 | N7 | C10 | H4 | 180.0° | 90.0° |
| C8 | N7 | C10 | H5 | 60.0° | 150.0° |
| C8 | N7 | C10 | H6 | 60.0° | 30.0° |
| C5 | N7 | C8 | C9 | 0.3° | 0.4° |
| N7 | C5 | C4 | C6 | 179.8° | 179.7° |
| N7 | C5 | C4 | C3 | 179.5° | 179.8° |
| N7 | C5 | C6 | C9 | 0.4° | 0.2° |
| N7 | C5 | C6 | C1 | 179.5° | 179.9° |
| C5 | N7 | C8 | H1 | 179.7° | 179.8° |
| N7 | C5 | C4 | H2 | 0.6° | 0.3° |
| C5 | N7 | C10 | H4 | 0.2° | 89.5° |
| C5 | N7 | C10 | H5 | 120.2° | 30.6° |
| C5 | N7 | C10 | H6 | 119.8° | 150.5° |
| C8 | C9 | C6 | C5 | 0.6° | 0.0° |
| C8 | C9 | C6 | C11 | 178.6° | 179.9° |
| C8 | C9 | C6 | C1 | 179.6° | 179.8° |
| C8 | C9 | C11 | C12 | 133.5° | 95.1° |
| C8 | C9 | C11 | H7 | 12.9° | 24.9° |
| C8 | C9 | C11 | H8 | 106.0° | 144.9° |
| C5 | C4 | C3 | H2 | 180.0° | 179.5° |
| C4 | C5 | C6 | C9 | 179.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C5 | C4 | C3 | C2 | 0.6° | 0.5° |
| C5 | C4 | C3 | H9 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.5° |
| C5 | C6 | C9 | C1 | 179.0° | 179.8° |
| C5 | C6 | C9 | C11 | 179.2° | 179.9° |
| C5 | C6 | C1 | C2 | 0.5° | 0.1° |
| C6 | C5 | C4 | H2 | 179.6° | 180.0° |
| C5 | C6 | C1 | H11 | 179.5° | 180.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 0.8° | 0.2° |
| C4 | C3 | C2 | H3 | 179.2° | 179.8° |
| C6 | C9 | C11 | C12 | 48.3° | 85.1° |
| C9 | C6 | C1 | C2 | 179.4° | 179.6° |
| C6 | C9 | C8 | H1 | 179.5° | 180.0° |
| C6 | C9 | C11 | H7 | 168.8° | 155.0° |
| C6 | C9 | C11 | H8 | 72.3° | 34.9° |
| C9 | C6 | C1 | H11 | 0.6° | 0.3° |
| C11 | C9 | C6 | C1 | 1.8° | 0.3° |
| C9 | C11 | C12 | H7 | 120.5° | 120.0° |
| C9 | C11 | C12 | H8 | 120.5° | 120.0° |
| C9 | C11 | C12 | O13 | 60.5° | 0.0° |
| C9 | C11 | C12 | O14 | 119.9° | 180.0° |
| C11 | C9 | C8 | H1 | 0.9° | 0.1° |
| C9 | C11 | H7 | H8 | 118.4° | 120.1° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | H11 | 180.0° | 179.9° |
| C6 | C1 | C2 | H3 | 179.2° | 179.9° |
| C11 | C12 | O13 | O14 | 179.6° | 180.0° |
| C12 | C11 | H7 | H8 | 118.4° | 120.0° |
| C11 | C12 | O14 | H10 | 179.5° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C3 | C2 | C1 | H11 | 179.2° | 180.0° |
| O13 | C12 | C11 | H7 | 60.0° | 120.0° |
| O13 | C12 | C11 | H8 | 179.0° | 120.0° |
| O13 | C12 | O14 | H10 | 0.0° | 0.0° |
| C1 | C2 | C3 | H9 | 179.1° | 179.7° |
| O14 | C12 | C11 | H7 | 119.5° | 60.0° |
| O14 | C12 | C11 | H8 | 0.6° | 60.0° |
| H2 | C4 | C3 | H9 | 0.6° | 0.5° |
| H3 | C2 | C3 | H9 | 0.8° | 0.3° |
| H3 | C2 | C1 | H11 | 0.8° | 0.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
