A3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C5 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C16 | trip | 1.14Å | 1.13Å | |
| C16 | C15 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.45Å | |
| C15 | C14 | doub | 1.36Å | 1.32Å | Aromatic |
| C15 | C11 | sing | 1.47Å | 1.36Å | Aromatic |
| C14 | N13 | sing | 1.36Å | 1.33Å | Aromatic |
| C7 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N13 | C12 | sing | 1.38Å | 1.31Å | Aromatic |
| C12 | N10 | doub | 1.33Å | 1.32Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| O18 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C5 | C6 | 120.8° | 120.0° |
| O18 | C5 | C4 | 117.6° | 120.0° |
| C5 | O18 | H9 | 109.5° | 114.1° |
| C6 | C5 | C4 | 121.5° | 120.0° |
| C5 | C6 | C1 | 119.7° | 120.2° |
| C5 | C6 | H4 | 120.2° | 119.9° |
| C5 | C4 | C3 | 119.2° | 119.8° |
| C5 | C4 | H3 | 120.4° | 120.1° |
| C6 | C1 | C2 | 118.7° | 120.2° |
| C6 | C1 | H1 | 120.7° | 119.9° |
| C1 | C6 | H4 | 120.1° | 119.9° |
| C4 | C3 | C2 | 119.2° | 119.8° |
| C4 | C3 | C7 | 118.8° | 120.1° |
| C3 | C4 | H3 | 120.4° | 120.1° |
| N17 | C16 | C15 | 177.5° | 180.0° |
| C16 | C15 | C14 | 123.9° | 126.8° |
| C16 | C15 | C11 | 126.9° | 126.8° |
| C1 | C2 | C3 | 121.5° | 120.0° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 119.2° | 120.1° |
| C2 | C3 | C7 | 121.8° | 120.1° |
| C3 | C2 | H2 | 119.2° | 119.9° |
| C3 | C7 | C11 | 125.5° | 121.0° |
| C3 | C7 | C8 | 116.0° | 121.1° |
| C14 | C15 | C11 | 109.2° | 106.4° |
| C15 | C14 | N13 | 108.6° | 109.7° |
| C15 | C14 | H8 | 125.7° | 125.2° |
| C15 | C11 | C7 | 136.4° | 134.4° |
| C15 | C11 | C12 | 104.7° | 106.2° |
| C14 | N13 | C12 | 108.8° | 110.5° |
| C14 | N13 | H7 | 125.6° | 124.8° |
| N13 | C14 | H8 | 125.7° | 125.2° |
| C11 | C7 | C8 | 118.3° | 117.9° |
| C7 | C11 | C12 | 118.9° | 119.4° |
| C7 | C8 | C9 | 120.3° | 119.2° |
| C7 | C8 | H5 | 119.9° | 120.4° |
| C11 | C12 | N13 | 108.6° | 107.3° |
| C11 | C12 | N10 | 121.5° | 119.8° |
| C8 | C9 | N10 | 119.9° | 121.7° |
| C9 | C8 | H5 | 119.9° | 120.4° |
| C8 | C9 | H6 | 120.1° | 119.2° |
| N13 | C12 | N10 | 129.8° | 132.9° |
| C12 | N13 | H7 | 125.6° | 124.7° |
| C12 | N10 | C9 | 121.1° | 122.0° |
| N10 | C9 | H6 | 120.1° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C5 | C6 | C4 | 178.5° | 179.6° |
| O18 | C5 | C6 | C1 | 179.3° | 179.9° |
| O18 | C5 | C4 | C3 | 179.3° | 179.7° |
| O18 | C5 | C4 | H3 | 0.7° | 0.2° |
| O18 | C5 | C6 | H4 | 0.7° | 0.4° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 2.2° | 0.2° |
| C5 | C6 | C1 | C2 | 3.2° | 0.5° |
| C5 | C6 | C1 | H1 | 176.8° | 179.7° |
| C6 | C5 | C4 | H3 | 177.8° | 179.7° |
| C6 | C5 | O18 | H9 | 180.0° | 90.0° |
| C4 | C5 | C6 | C1 | 2.3° | 0.5° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 3.1° | 0.1° |
| C5 | C4 | C3 | C7 | 178.4° | 180.0° |
| C4 | C5 | C6 | H4 | 177.7° | 180.0° |
| C4 | C5 | O18 | H9 | 1.5° | 90.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 4.3° | 0.3° |
| C6 | C1 | C2 | H2 | 175.7° | 179.7° |
| C4 | C3 | C2 | C1 | 4.2° | 0.0° |
| C4 | C3 | C2 | C7 | 175.1° | 179.9° |
| C4 | C3 | C7 | C11 | 45.0° | 129.9° |
| C4 | C3 | C7 | C8 | 129.6° | 49.8° |
| C4 | C3 | C2 | H2 | 175.7° | 180.0° |
| N17 | C16 | C15 | C14 | 122.3° | 114.2° |
| N17 | C16 | C15 | C11 | 60.7° | 66.2° |
| C16 | C15 | C14 | C11 | 177.5° | 179.7° |
| C16 | C15 | C14 | N13 | 178.1° | 180.0° |
| C16 | C15 | C11 | C7 | 2.9° | 0.3° |
| C16 | C15 | C11 | C12 | 178.0° | 180.0° |
| C16 | C15 | C14 | H8 | 1.9° | 0.2° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C7 | 179.3° | 180.0° |
| C2 | C1 | C6 | H4 | 176.8° | 180.0° |
| C2 | C3 | C7 | C11 | 139.9° | 50.0° |
| C2 | C3 | C7 | C8 | 45.6° | 130.3° |
| C3 | C2 | C1 | H1 | 175.7° | 180.0° |
| C2 | C3 | C4 | H3 | 176.9° | 180.0° |
| C3 | C7 | C11 | C15 | 4.9° | 0.0° |
| C3 | C7 | C11 | C8 | 174.4° | 179.7° |
| C3 | C7 | C11 | C12 | 176.1° | 179.7° |
| C3 | C7 | C8 | C9 | 176.4° | 180.0° |
| C7 | C3 | C2 | H2 | 0.6° | 0.0° |
| C7 | C3 | C4 | H3 | 1.6° | 0.1° |
| C3 | C7 | C8 | H5 | 3.6° | 0.1° |
| C15 | C14 | N13 | H8 | 180.0° | 179.9° |
| C14 | C15 | C11 | C7 | 179.7° | 180.0° |
| C14 | C15 | C11 | C12 | 0.6° | 0.3° |
| C15 | C14 | N13 | C12 | 0.3° | 0.2° |
| C15 | C14 | N13 | H7 | 179.7° | 179.8° |
| C11 | C15 | C14 | N13 | 0.6° | 0.3° |
| C15 | C11 | C7 | C12 | 179.0° | 179.7° |
| C15 | C11 | C7 | C8 | 179.3° | 179.7° |
| C15 | C11 | C12 | N13 | 0.4° | 0.2° |
| C15 | C11 | C12 | N10 | 179.8° | 179.7° |
| C11 | C15 | C14 | H8 | 179.4° | 179.8° |
| C14 | N13 | C12 | C11 | 0.1° | 0.0° |
| C14 | N13 | C12 | H7 | 180.0° | 179.9° |
| C14 | N13 | C12 | N10 | 179.4° | 179.4° |
| C11 | C7 | C8 | C9 | 1.4° | 0.3° |
| C7 | C11 | C12 | N13 | 179.7° | 180.0° |
| C7 | C11 | C12 | N10 | 0.9° | 0.6° |
| C11 | C7 | C8 | H5 | 178.6° | 179.8° |
| C8 | C7 | C11 | C12 | 1.7° | 0.6° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 0.2° | 0.0° |
| C7 | C8 | C9 | H6 | 179.8° | 179.9° |
| C11 | C12 | N13 | N10 | 179.3° | 179.4° |
| C11 | C12 | N10 | C9 | 0.3° | 0.2° |
| C11 | C12 | N13 | H7 | 179.9° | 180.0° |
| C8 | C9 | N10 | C12 | 0.7° | 0.1° |
| C8 | C9 | N10 | H6 | 180.0° | 179.9° |
| N13 | C12 | N10 | C9 | 178.9° | 179.5° |
| C12 | N13 | C14 | H8 | 179.7° | 180.0° |
| C12 | N10 | C9 | H6 | 179.3° | 180.0° |
| N10 | C12 | N13 | H7 | 0.6° | 0.7° |
| N10 | C9 | C8 | H5 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 4.3° | 0.0° |
| H1 | C1 | C6 | H4 | 3.2° | 0.2° |
| H5 | C8 | C9 | H6 | 0.3° | 0.0° |
| H7 | N13 | C14 | H8 | 0.3° | 0.1° |
