A1IW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| O2 | C13 | doub | 1.21Å | 1.21Å | |
| N1 | C13 | sing | 1.34Å | 1.37Å | |
| N1 | C1 | sing | 1.34Å | 1.38Å | |
| C13 | C4 | sing | 1.51Å | 1.51Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| N2 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.9° | 120.6° |
| C10 | C11 | C12 | 120.6° | 120.5° |
| C11 | C10 | H10 | 119.6° | 119.7° |
| C10 | C11 | H11 | 119.7° | 119.8° |
| C10 | C9 | C8 | 118.2° | 119.8° |
| C10 | C9 | H6 | 120.9° | 120.1° |
| C9 | C10 | H10 | 119.5° | 119.7° |
| C11 | C12 | C7 | 119.5° | 119.7° |
| C11 | C12 | H8 | 120.3° | 120.1° |
| C12 | C11 | H11 | 119.7° | 119.7° |
| C9 | C8 | C7 | 121.4° | 119.4° |
| C9 | C8 | N2 | 131.7° | 133.5° |
| C8 | C9 | H6 | 120.9° | 120.2° |
| C12 | C7 | C8 | 119.2° | 119.9° |
| C12 | C7 | C6 | 133.8° | 134.0° |
| C7 | C12 | H8 | 120.3° | 120.2° |
| C7 | C8 | N2 | 106.8° | 107.2° |
| C8 | C7 | C6 | 107.0° | 106.0° |
| C8 | N2 | C4 | 134.8° | 125.1° |
| C8 | N2 | C5 | 108.5° | 109.9° |
| C7 | C6 | C5 | 108.1° | 107.0° |
| C7 | C6 | H9 | 126.0° | 126.5° |
| O2 | C13 | N1 | 120.8° | 119.4° |
| O2 | C13 | C4 | 121.4° | 119.3° |
| C13 | N1 | C1 | 127.2° | 122.6° |
| N1 | C13 | C4 | 117.7° | 121.3° |
| C13 | N1 | H7 | 116.4° | 118.7° |
| N1 | C1 | O1 | 119.8° | 119.3° |
| N1 | C1 | C2 | 117.1° | 121.3° |
| C1 | N1 | H7 | 116.4° | 118.8° |
| C13 | C4 | N2 | 110.4° | 109.6° |
| C13 | C4 | C3 | 112.8° | 109.2° |
| C13 | C4 | H5 | 107.1° | 109.5° |
| C4 | N2 | C5 | 116.4° | 125.0° |
| N2 | C4 | C3 | 112.1° | 109.5° |
| N2 | C4 | H5 | 107.3° | 109.5° |
| N2 | C5 | C6 | 109.5° | 109.9° |
| N2 | C5 | H12 | 125.2° | 125.1° |
| C5 | C6 | H9 | 126.0° | 126.5° |
| C6 | C5 | H12 | 125.3° | 125.0° |
| O1 | C1 | C2 | 123.1° | 119.4° |
| C1 | C2 | C3 | 113.6° | 109.2° |
| C1 | C2 | H1 | 108.4° | 109.5° |
| C1 | C2 | H2 | 108.4° | 109.5° |
| C4 | C3 | C2 | 112.5° | 108.6° |
| C4 | C3 | H3 | 108.7° | 109.6° |
| C4 | C3 | H4 | 108.7° | 109.8° |
| C3 | C4 | H5 | 106.9° | 109.6° |
| C3 | C2 | H1 | 108.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.6° |
| C2 | C3 | H4 | 108.7° | 109.6° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C7 | 4.3° | 0.3° |
| C11 | C10 | C9 | H6 | 179.9° | 179.7° |
| C10 | C11 | C12 | H8 | 175.7° | 179.7° |
| C9 | C10 | C11 | C12 | 2.8° | 0.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.3° | 0.2° |
| C10 | C9 | C8 | N2 | 179.8° | 179.8° |
| C9 | C10 | C11 | H11 | 177.2° | 179.9° |
| C11 | C12 | C7 | H8 | 180.0° | 179.4° |
| C11 | C12 | C7 | C8 | 2.9° | 0.6° |
| C11 | C12 | C7 | C6 | 179.9° | 180.0° |
| C12 | C11 | C10 | H10 | 177.2° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.6° |
| C9 | C8 | C7 | N2 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 177.9° | 179.8° |
| C9 | C8 | N2 | C4 | 2.1° | 0.0° |
| C9 | C8 | N2 | C5 | 176.0° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C12 | C7 | C8 | C6 | 177.7° | 179.6° |
| C12 | C7 | C8 | N2 | 178.7° | 179.5° |
| C12 | C7 | C6 | C5 | 176.1° | 179.3° |
| C12 | C7 | C6 | H9 | 3.9° | 0.4° |
| C7 | C12 | C11 | H11 | 175.8° | 179.7° |
| C7 | C8 | N2 | C4 | 176.6° | 180.0° |
| C7 | C8 | N2 | C5 | 2.7° | 0.0° |
| C8 | C7 | C6 | C5 | 1.1° | 0.3° |
| C7 | C8 | C9 | H6 | 178.8° | 180.0° |
| C8 | C7 | C12 | H8 | 177.0° | 180.0° |
| C8 | C7 | C6 | H9 | 178.9° | 179.9° |
| N2 | C8 | C7 | C6 | 1.1° | 0.1° |
| C8 | N2 | C4 | C13 | 53.1° | 120.3° |
| C8 | N2 | C4 | C5 | 173.5° | 180.0° |
| C8 | N2 | C5 | C6 | 3.5° | 0.2° |
| C8 | N2 | C4 | C3 | 73.5° | 120.0° |
| C8 | N2 | C4 | H5 | 169.5° | 0.2° |
| N2 | C8 | C9 | H6 | 0.2° | 0.0° |
| C8 | N2 | C5 | H12 | 176.5° | 180.0° |
| C7 | C6 | C5 | N2 | 2.8° | 0.3° |
| C7 | C6 | C5 | H9 | 180.0° | 179.7° |
| C6 | C7 | C12 | H8 | 0.1° | 0.6° |
| C7 | C6 | C5 | H12 | 177.2° | 179.9° |
| O2 | C13 | N1 | C4 | 177.5° | 179.4° |
| O2 | C13 | N1 | C1 | 168.1° | 179.4° |
| O2 | C13 | C4 | N2 | 36.9° | 30.7° |
| O2 | C13 | C4 | C3 | 163.2° | 150.5° |
| O2 | C13 | C4 | H5 | 79.6° | 89.5° |
| O2 | C13 | N1 | H7 | 11.9° | 1.2° |
| C13 | N1 | C1 | H7 | 180.0° | 179.3° |
| N1 | C13 | C4 | N2 | 145.5° | 148.7° |
| C13 | N1 | C1 | O1 | 169.5° | 179.8° |
| C13 | N1 | C1 | C2 | 9.1° | 0.1° |
| N1 | C13 | C4 | C3 | 19.3° | 28.8° |
| N1 | C13 | C4 | H5 | 97.9° | 91.1° |
| C1 | N1 | C13 | C4 | 9.5° | 0.1° |
| N1 | C1 | O1 | C2 | 178.5° | 179.7° |
| N1 | C1 | C2 | C3 | 20.1° | 28.8° |
| N1 | C1 | C2 | H1 | 140.8° | 148.7° |
| N1 | C1 | C2 | H2 | 100.5° | 91.1° |
| C13 | C4 | N2 | C3 | 126.6° | 119.7° |
| C13 | C4 | N2 | H5 | 116.4° | 120.1° |
| C13 | C4 | N2 | C5 | 133.4° | 59.7° |
| C13 | C4 | C3 | H5 | 117.4° | 119.9° |
| C13 | C4 | C3 | C2 | 46.3° | 55.6° |
| C13 | C4 | C3 | H3 | 166.8° | 64.1° |
| C13 | C4 | C3 | H4 | 74.2° | 175.4° |
| C4 | C13 | N1 | H7 | 170.6° | 179.4° |
| C4 | N2 | C5 | C6 | 178.7° | 179.8° |
| N2 | C4 | C3 | H5 | 117.3° | 120.2° |
| N2 | C4 | C3 | C2 | 171.6° | 175.6° |
| N2 | C4 | C3 | H3 | 67.9° | 55.8° |
| N2 | C4 | C3 | H4 | 51.1° | 64.6° |
| C4 | N2 | C5 | H12 | 1.3° | 0.0° |
| N2 | C5 | C6 | H12 | 180.0° | 179.8° |
| C5 | N2 | C4 | C3 | 100.0° | 60.0° |
| C5 | N2 | C4 | H5 | 17.0° | 179.8° |
| N2 | C5 | C6 | H9 | 177.2° | 179.9° |
| O1 | C1 | C2 | C3 | 161.3° | 150.9° |
| O1 | C1 | C2 | H1 | 40.7° | 31.0° |
| O1 | C1 | C2 | H2 | 78.0° | 89.2° |
| O1 | C1 | N1 | H7 | 10.5° | 0.9° |
| C1 | C2 | C3 | C4 | 47.0° | 55.6° |
| C1 | C2 | C3 | H1 | 120.6° | 119.9° |
| C1 | C2 | C3 | H2 | 120.6° | 119.9° |
| C1 | C2 | H1 | H2 | 118.1° | 120.1° |
| C1 | C2 | C3 | H3 | 167.5° | 64.1° |
| C1 | C2 | C3 | H4 | 73.4° | 175.5° |
| C2 | C1 | N1 | H7 | 170.9° | 179.4° |
| C4 | C3 | C2 | H3 | 120.5° | 119.8° |
| C4 | C3 | C2 | H4 | 120.4° | 119.9° |
| C4 | C3 | C2 | H1 | 167.6° | 175.6° |
| C4 | C3 | C2 | H2 | 73.6° | 64.3° |
| C4 | C3 | H3 | H4 | 118.6° | 120.6° |
| C3 | C2 | H1 | H2 | 118.1° | 120.2° |
| C2 | C3 | H3 | H4 | 118.7° | 120.3° |
| C2 | C3 | C4 | H5 | 71.1° | 64.3° |
| H1 | C2 | C3 | H3 | 71.9° | 55.8° |
| H1 | C2 | C3 | H4 | 47.2° | 64.5° |
| H2 | C2 | C3 | H3 | 46.8° | 176.0° |
| H2 | C2 | C3 | H4 | 166.0° | 55.6° |
| H3 | C3 | C4 | H5 | 49.4° | 176.0° |
| H4 | C3 | C4 | H5 | 168.4° | 55.5° |
| H6 | C9 | C10 | H10 | 0.1° | 0.2° |
| H8 | C12 | C11 | H11 | 4.3° | 0.4° |
| H9 | C6 | C5 | H12 | 2.8° | 0.3° |
| H10 | C10 | C11 | H11 | 2.8° | 0.0° |
