AV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.45Å | |
| N | C2 | sing | 1.40Å | 1.37Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C10 | doub | 1.22Å | 1.26Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | O | sing | 1.35Å | 1.25Å | |
| C10 | C9 | sing | 1.48Å | 1.51Å | |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.2° | 120.2° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H7 | 119.8° | 119.9° |
| C4 | C3 | H6 | 119.9° | 119.9° |
| C3 | C2 | N | 120.4° | 120.0° |
| C3 | C2 | C14 | 119.1° | 120.0° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C1 | N | C2 | 120.2° | 120.0° |
| C1 | N | C | 113.3° | 120.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| C2 | N | C | 120.2° | 120.0° |
| N | C2 | C14 | 120.5° | 120.0° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H7 | 119.8° | 119.8° |
| C4 | C5 | H8 | 119.6° | 120.0° |
| C2 | C14 | C6 | 120.6° | 119.8° |
| C2 | C14 | H13 | 119.7° | 120.1° |
| O1 | C10 | O | 124.9° | 120.0° |
| O1 | C10 | C9 | 118.2° | 120.0° |
| C5 | C6 | C14 | 118.9° | 119.8° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | H8 | 119.7° | 120.0° |
| C14 | C6 | C7 | 120.3° | 120.0° |
| C6 | C14 | H13 | 119.7° | 120.1° |
| O | C10 | C9 | 116.8° | 120.0° |
| C10 | O | H14 | 109.5° | 117.0° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C10 | C9 | C11 | 120.7° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | C13 | 121.2° | 120.1° |
| C9 | C8 | C7 | 121.0° | 119.7° |
| C8 | C9 | C11 | 119.4° | 119.8° |
| C9 | C8 | H9 | 119.5° | 120.1° |
| C8 | C7 | C13 | 118.5° | 119.9° |
| C7 | C8 | H9 | 119.5° | 120.1° |
| C9 | C11 | C12 | 120.2° | 120.1° |
| C9 | C11 | H10 | 119.9° | 120.0° |
| C7 | C13 | C12 | 120.7° | 120.2° |
| C7 | C13 | H12 | 119.6° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.3° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C11 | C12 | H11 | 119.9° | 119.8° |
| C13 | C12 | H11 | 119.9° | 119.9° |
| C12 | C13 | H12 | 119.7° | 119.9° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 179.4° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.4° |
| C4 | C3 | C2 | C14 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H8 | 179.8° | 179.4° |
| C3 | C2 | N | C1 | 30.6° | 174.4° |
| C3 | C2 | N | C14 | 179.7° | 180.0° |
| C3 | C2 | N | C | 179.1° | 5.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C14 | C6 | 0.6° | 0.1° |
| C3 | C2 | C14 | H13 | 179.4° | 179.7° |
| C2 | C3 | C4 | H7 | 180.0° | 179.7° |
| C1 | N | C2 | C | 150.3° | 179.9° |
| C1 | N | C2 | C14 | 149.1° | 5.6° |
| C1 | N | C | H | 180.0° | 90.0° |
| C1 | N | C | H1 | 60.0° | 150.0° |
| C1 | N | C | H2 | 60.0° | 29.9° |
| N | C1 | H4 | H3 | 120.0° | 120.0° |
| N | C1 | H4 | H5 | 120.0° | 120.1° |
| N | C1 | H3 | H5 | 120.0° | 120.0° |
| N | C2 | C14 | C6 | 179.2° | 180.0° |
| N | C2 | C14 | H13 | 0.9° | 0.3° |
| C2 | N | C | H | 27.8° | 90.1° |
| C2 | N | C | H1 | 147.8° | 30.0° |
| C2 | N | C | H2 | 92.2° | 150.0° |
| C2 | N | C1 | H4 | 180.0° | 0.5° |
| C2 | N | C1 | H3 | 60.0° | 119.5° |
| C2 | N | C1 | H5 | 60.0° | 120.5° |
| N | C2 | C3 | H6 | 0.6° | 0.2° |
| C | N | C2 | C14 | 1.2° | 174.3° |
| N | C | H | H1 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| C | N | C1 | H4 | 27.8° | 179.4° |
| C | N | C1 | H3 | 147.8° | 60.6° |
| C | N | C1 | H5 | 92.2° | 59.4° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C14 | 0.1° | 0.5° |
| C4 | C5 | C6 | C7 | 178.9° | 179.4° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C2 | C14 | C6 | C5 | 0.5° | 0.2° |
| C2 | C14 | C6 | H13 | 180.0° | 179.7° |
| C2 | C14 | C6 | C7 | 179.3° | 179.7° |
| C14 | C2 | C3 | H6 | 179.7° | 179.7° |
| O1 | C10 | O | C9 | 179.0° | 179.8° |
| O1 | C10 | C9 | C8 | 86.4° | 0.2° |
| O1 | C10 | C9 | C11 | 97.1° | 179.2° |
| O1 | C10 | O | H14 | 0.0° | 0.2° |
| C5 | C6 | C14 | C7 | 178.9° | 180.0° |
| C5 | C6 | C7 | C8 | 62.2° | 0.0° |
| C5 | C6 | C7 | C13 | 116.4° | 180.0° |
| C5 | C6 | C14 | H13 | 179.5° | 180.0° |
| C6 | C5 | C4 | H7 | 179.9° | 180.0° |
| C14 | C6 | C7 | C8 | 116.6° | 180.0° |
| C14 | C6 | C7 | C13 | 64.8° | 0.0° |
| C14 | C6 | C5 | H8 | 179.9° | 179.4° |
| O | C10 | C9 | C8 | 92.7° | 180.0° |
| O | C10 | C9 | C11 | 83.8° | 0.6° |
| C10 | C9 | C8 | C11 | 176.6° | 179.5° |
| C10 | C9 | C8 | C7 | 175.8° | 180.0° |
| C10 | C9 | C11 | C12 | 176.2° | 180.0° |
| C10 | C9 | C11 | H10 | 3.8° | 0.3° |
| C10 | C9 | C8 | H9 | 4.2° | 0.5° |
| C9 | C10 | O | H14 | 179.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.8° | 179.7° |
| C6 | C7 | C8 | C13 | 178.6° | 179.9° |
| C6 | C7 | C13 | C12 | 178.1° | 179.9° |
| C6 | C7 | C13 | H12 | 1.9° | 0.1° |
| C7 | C6 | C14 | H13 | 0.7° | 0.0° |
| C7 | C6 | C5 | H8 | 1.1° | 0.6° |
| C6 | C7 | C8 | H9 | 2.2° | 0.2° |
| C9 | C8 | C7 | H9 | 180.0° | 179.5° |
| C9 | C8 | C7 | C13 | 0.8° | 0.2° |
| C8 | C9 | C11 | C12 | 0.4° | 0.6° |
| C8 | C9 | C11 | H10 | 179.6° | 179.8° |
| C7 | C8 | C9 | C11 | 0.7° | 0.5° |
| C8 | C7 | C13 | C12 | 0.5° | 0.0° |
| C8 | C7 | C13 | H12 | 179.6° | 180.0° |
| C9 | C11 | C12 | H10 | 180.0° | 179.7° |
| C9 | C11 | C12 | C13 | 0.1° | 0.3° |
| C9 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C9 | C8 | H9 | 179.3° | 180.0° |
| C7 | C13 | C12 | C11 | 0.1° | 0.0° |
| C7 | C13 | C12 | H12 | 180.0° | 180.0° |
| C7 | C13 | C12 | H11 | 179.9° | 179.9° |
| C13 | C7 | C8 | H9 | 179.2° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C13 | C12 | C11 | H10 | 179.9° | 180.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.1° |
| H11 | C12 | C13 | H12 | 0.1° | 0.1° |
| H7 | C4 | C5 | H8 | 0.2° | 0.1° |
| H7 | C4 | C3 | H6 | 0.0° | 0.5° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H4 | C1 | H3 | H5 | 120.0° | 120.0° |
