47V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C1 | O1 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C3 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C5 | sing | 1.39Å | 1.42Å | |
| N | C4 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | O | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 134.3° | 125.4° |
| C | C1 | O1 | 116.0° | 125.4° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C2 | C1 | O1 | 109.7° | 109.1° |
| C1 | C2 | C3 | 107.5° | 105.9° |
| C1 | C2 | H8 | 126.3° | 127.1° |
| C1 | O1 | C10 | 107.0° | 110.9° |
| C2 | C3 | C4 | 128.6° | 127.2° |
| C2 | C3 | C10 | 106.1° | 105.6° |
| C3 | C2 | H8 | 126.3° | 127.0° |
| C9 | C8 | N1 | 120.6° | 120.8° |
| C8 | C9 | C5 | 119.3° | 119.1° |
| C9 | C8 | H3 | 119.7° | 119.6° |
| C8 | C9 | H4 | 120.3° | 120.4° |
| C8 | N1 | C7 | 121.3° | 121.9° |
| N1 | C8 | H3 | 119.7° | 119.5° |
| C9 | C5 | N | 119.3° | 120.9° |
| C9 | C5 | C6 | 118.9° | 118.3° |
| C5 | C9 | H4 | 120.3° | 120.5° |
| O1 | C10 | C3 | 109.7° | 108.4° |
| O1 | C10 | C11 | 115.7° | 125.8° |
| C4 | C3 | C10 | 125.2° | 127.2° |
| C3 | C4 | N | 115.1° | 120.0° |
| C3 | C4 | O | 120.6° | 120.0° |
| C3 | C10 | C11 | 134.6° | 125.8° |
| N1 | C7 | C6 | 120.7° | 120.8° |
| N1 | C7 | H2 | 119.7° | 119.6° |
| C5 | N | C4 | 128.5° | 120.0° |
| N | C5 | C6 | 121.7° | 120.8° |
| C5 | N | H12 | 115.7° | 120.0° |
| N | C4 | O | 124.3° | 120.0° |
| C4 | N | H12 | 115.7° | 120.0° |
| C5 | C6 | C7 | 119.2° | 119.1° |
| C5 | C6 | H1 | 120.4° | 120.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C7 | C6 | H1 | 120.4° | 120.4° |
| C6 | C7 | H2 | 119.7° | 119.6° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O1 | 179.4° | 179.8° |
| C | C1 | C2 | C3 | 178.9° | 180.0° |
| C | C1 | O1 | C10 | 179.4° | 179.8° |
| C | C1 | C2 | H8 | 1.1° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | O1 | C10 | 0.1° | 0.4° |
| C1 | C2 | C3 | C4 | 176.5° | 180.0° |
| C1 | C2 | C3 | C10 | 0.6° | 0.0° |
| C2 | C1 | C | H9 | 179.4° | 90.0° |
| C2 | C1 | C | H10 | 60.6° | 150.0° |
| C2 | C1 | C | H11 | 59.4° | 30.0° |
| O1 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | O1 | C10 | C3 | 0.3° | 0.4° |
| C1 | O1 | C10 | C11 | 179.5° | 179.9° |
| O1 | C1 | C2 | H8 | 179.5° | 179.8° |
| O1 | C1 | C | H9 | 0.0° | 89.8° |
| O1 | C1 | C | H10 | 120.0° | 30.3° |
| O1 | C1 | C | H11 | 120.0° | 150.3° |
| C2 | C3 | C10 | O1 | 0.6° | 0.3° |
| C2 | C3 | C4 | C10 | 176.6° | 180.0° |
| C2 | C3 | C4 | N | 19.1° | 0.3° |
| C2 | C3 | C4 | O | 159.1° | 180.0° |
| C2 | C3 | C10 | C11 | 179.2° | 180.0° |
| C9 | C8 | N1 | H3 | 180.0° | 180.0° |
| C8 | C9 | C5 | H4 | 180.0° | 179.9° |
| C9 | C8 | N1 | C7 | 0.3° | 0.0° |
| C8 | C9 | C5 | N | 176.3° | 179.7° |
| C8 | C9 | C5 | C6 | 0.9° | 0.1° |
| N1 | C8 | C9 | C5 | 0.3° | 0.1° |
| C8 | N1 | C7 | C6 | 0.3° | 0.0° |
| C8 | N1 | C7 | H2 | 179.8° | 180.0° |
| N1 | C8 | C9 | H4 | 179.7° | 180.0° |
| C9 | C5 | N | C6 | 177.1° | 179.8° |
| C9 | C5 | N | C4 | 156.3° | 32.7° |
| C9 | C5 | C6 | C7 | 0.9° | 0.0° |
| C9 | C5 | C6 | H1 | 179.1° | 179.9° |
| C5 | C9 | C8 | H3 | 179.7° | 179.9° |
| C9 | C5 | N | H12 | 23.6° | 147.2° |
| O1 | C10 | C3 | C4 | 176.7° | 179.7° |
| O1 | C10 | C3 | C11 | 179.8° | 179.7° |
| O1 | C10 | C11 | H5 | 0.0° | 90.3° |
| O1 | C10 | C11 | H6 | 120.0° | 29.7° |
| O1 | C10 | C11 | H7 | 120.0° | 149.7° |
| C3 | C4 | N | C5 | 169.1° | 174.4° |
| C3 | C4 | N | O | 178.1° | 179.7° |
| C4 | C3 | C10 | C11 | 3.5° | 0.0° |
| C4 | C3 | C2 | H8 | 3.5° | 0.1° |
| C3 | C4 | N | H12 | 10.8° | 5.5° |
| C10 | C3 | C4 | N | 164.2° | 179.7° |
| C10 | C3 | C4 | O | 17.5° | 0.0° |
| C3 | C10 | C11 | H5 | 179.8° | 90.0° |
| C3 | C10 | C11 | H6 | 60.2° | 150.0° |
| C3 | C10 | C11 | H7 | 59.8° | 30.0° |
| C10 | C3 | C2 | H8 | 179.4° | 179.9° |
| N1 | C7 | C6 | C5 | 0.4° | 0.0° |
| N1 | C7 | C6 | H2 | 180.0° | 179.9° |
| N1 | C7 | C6 | H1 | 179.6° | 180.0° |
| C7 | N1 | C8 | H3 | 179.7° | 180.0° |
| C5 | N | C4 | H12 | 180.0° | 180.0° |
| C5 | N | C4 | O | 9.0° | 5.3° |
| N | C5 | C6 | C7 | 176.2° | 179.8° |
| N | C5 | C6 | H1 | 3.8° | 0.3° |
| N | C5 | C9 | H4 | 3.7° | 0.2° |
| C4 | N | C5 | C6 | 20.8° | 147.5° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H2 | 179.6° | 180.0° |
| C6 | C5 | C9 | H4 | 179.1° | 180.0° |
| C6 | C5 | N | H12 | 159.3° | 32.5° |
| O | C4 | N | H12 | 171.0° | 174.8° |
| C10 | C11 | H5 | H6 | 120.0° | 120.1° |
| C10 | C11 | H5 | H7 | 120.0° | 120.0° |
| C10 | C11 | H6 | H7 | 120.0° | 120.0° |
| H1 | C6 | C7 | H2 | 0.4° | 0.1° |
| H3 | C8 | C9 | H4 | 0.3° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 119.9° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
