091
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | sing | 1.49Å | 1.48Å | |
| N2 | C5 | sing | 1.49Å | 1.49Å | |
| C7 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.55Å | 1.51Å | |
| C5 | C1 | sing | 1.53Å | 1.51Å | |
| C4 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.50Å | 1.49Å | |
| C2 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C11 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.39Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.35Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C5 | 109.1° | 104.4° |
| N2 | C8 | C4 | 104.3° | 104.6° |
| N2 | C8 | H7 | 111.2° | 110.5° |
| N2 | C8 | H8 | 111.2° | 110.4° |
| C8 | N2 | H9 | 109.6° | 111.0° |
| N2 | C5 | C1 | 104.9° | 104.4° |
| N2 | C5 | H3 | 111.0° | 110.4° |
| N2 | C5 | H4 | 111.0° | 110.6° |
| C5 | N2 | H9 | 109.6° | 110.9° |
| C10 | C7 | C2 | 118.3° | 120.0° |
| C7 | C10 | C11 | 121.0° | 119.9° |
| C10 | C7 | H5 | 120.9° | 120.0° |
| C7 | C10 | H12 | 119.5° | 120.1° |
| C7 | C2 | C1 | 129.6° | 133.5° |
| C7 | C2 | C6 | 120.3° | 120.6° |
| C2 | C7 | H5 | 120.9° | 120.0° |
| C10 | C11 | C9 | 120.6° | 120.3° |
| C11 | C10 | H12 | 119.5° | 120.1° |
| C10 | C11 | H13 | 119.7° | 119.8° |
| C8 | C4 | C1 | 105.4° | 104.7° |
| C8 | C4 | H1 | 110.9° | 110.4° |
| C8 | C4 | H2 | 110.9° | 110.5° |
| C4 | C8 | H7 | 111.2° | 110.4° |
| C4 | C8 | H8 | 111.2° | 110.4° |
| C5 | C1 | C4 | 108.1° | 106.0° |
| C5 | C1 | C2 | 114.1° | 111.6° |
| C5 | C1 | C3 | 111.9° | 111.4° |
| C1 | C5 | H3 | 111.0° | 110.5° |
| C1 | C5 | H4 | 111.0° | 110.5° |
| C4 | C1 | C2 | 112.6° | 111.5° |
| C4 | C1 | C3 | 108.6° | 111.4° |
| C1 | C4 | H1 | 110.9° | 110.4° |
| C1 | C4 | H2 | 110.9° | 110.4° |
| C1 | C2 | C6 | 110.2° | 105.9° |
| C2 | C1 | C3 | 101.4° | 105.1° |
| C2 | C6 | C9 | 122.4° | 119.0° |
| C2 | C6 | N1 | 110.3° | 110.2° |
| C1 | C3 | O1 | 122.6° | 126.7° |
| C1 | C3 | N1 | 108.6° | 106.6° |
| C11 | C9 | C6 | 117.5° | 120.2° |
| C11 | C9 | H11 | 121.3° | 119.9° |
| C9 | C11 | H13 | 119.7° | 119.8° |
| C9 | C6 | N1 | 127.3° | 130.8° |
| C6 | C9 | H11 | 121.3° | 119.9° |
| C6 | N1 | C3 | 109.4° | 112.2° |
| C6 | N1 | H6 | 125.2° | 123.9° |
| O1 | C3 | N1 | 128.1° | 126.7° |
| C3 | N1 | H6 | 125.3° | 123.9° |
| H1 | C4 | H2 | 108.0° | 110.4° |
| H3 | C5 | H4 | 107.9° | 110.4° |
| H7 | C8 | H8 | 107.6° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | C5 | H9 | 120.0° | 119.6° |
| N2 | C8 | C4 | H7 | 120.0° | 118.9° |
| N2 | C8 | C4 | H8 | 120.0° | 118.8° |
| C8 | N2 | C5 | C1 | 17.0° | 38.6° |
| N2 | C8 | C4 | C1 | 27.8° | 23.6° |
| N2 | C8 | C4 | H1 | 92.2° | 95.2° |
| N2 | C8 | C4 | H2 | 147.8° | 142.5° |
| C8 | N2 | C5 | H3 | 103.0° | 80.2° |
| C8 | N2 | C5 | H4 | 136.9° | 157.4° |
| N2 | C8 | H7 | H8 | 122.1° | 122.4° |
| C5 | N2 | C8 | C4 | 28.2° | 38.8° |
| N2 | C5 | C1 | H3 | 120.0° | 118.7° |
| N2 | C5 | C1 | H4 | 120.0° | 118.9° |
| N2 | C5 | C1 | C4 | 1.0° | 23.2° |
| N2 | C5 | C1 | C2 | 127.1° | 144.8° |
| N2 | C5 | C1 | C3 | 118.5° | 98.2° |
| N2 | C5 | H3 | H4 | 121.9° | 122.6° |
| C5 | N2 | C8 | H7 | 148.2° | 157.7° |
| C5 | N2 | C8 | H8 | 91.8° | 79.9° |
| C10 | C7 | C2 | H5 | 180.0° | 179.9° |
| C7 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C7 | C2 | C1 | 178.8° | 180.0° |
| C10 | C7 | C2 | C6 | 2.1° | 0.1° |
| C7 | C10 | C11 | C9 | 1.0° | 0.1° |
| C7 | C10 | C11 | H13 | 179.0° | 180.0° |
| C2 | C7 | C10 | C11 | 1.5° | 0.0° |
| C7 | C2 | C1 | C5 | 56.5° | 59.0° |
| C7 | C2 | C1 | C4 | 67.1° | 59.3° |
| C7 | C2 | C1 | C6 | 179.2° | 179.9° |
| C7 | C2 | C1 | C3 | 177.1° | 179.8° |
| C7 | C2 | C6 | C9 | 2.1° | 0.1° |
| C7 | C2 | C6 | N1 | 178.2° | 179.9° |
| C2 | C7 | C10 | H12 | 178.4° | 180.0° |
| C10 | C11 | C9 | H13 | 180.0° | 179.9° |
| C10 | C11 | C9 | C6 | 1.0° | 0.1° |
| C11 | C10 | C7 | H5 | 178.5° | 179.9° |
| C10 | C11 | C9 | H11 | 179.0° | 179.9° |
| C8 | C4 | C1 | C5 | 18.0° | 0.2° |
| C8 | C4 | C1 | H1 | 120.0° | 118.8° |
| C8 | C4 | C1 | H2 | 120.0° | 118.9° |
| C8 | C4 | C1 | C2 | 144.9° | 121.4° |
| C8 | C4 | C1 | C3 | 103.6° | 121.6° |
| C8 | C4 | H1 | H2 | 121.7° | 122.4° |
| C4 | C8 | H7 | H8 | 122.1° | 122.3° |
| C4 | C8 | N2 | H9 | 148.2° | 80.8° |
| C5 | C1 | C4 | C2 | 126.9° | 121.6° |
| C5 | C1 | C4 | C3 | 121.6° | 121.3° |
| C5 | C1 | C2 | C3 | 120.5° | 120.8° |
| C5 | C1 | C2 | C6 | 122.7° | 120.9° |
| C5 | C1 | C3 | O1 | 64.5° | 59.1° |
| C5 | C1 | C3 | N1 | 124.5° | 121.0° |
| C5 | C1 | C4 | H1 | 102.0° | 118.5° |
| C5 | C1 | C4 | H2 | 138.0° | 119.2° |
| C1 | C5 | H3 | H4 | 121.9° | 122.5° |
| C1 | C5 | N2 | H9 | 137.0° | 81.0° |
| C4 | C1 | C2 | C3 | 115.9° | 120.8° |
| C4 | C1 | C2 | C6 | 113.7° | 120.8° |
| C4 | C1 | C3 | O1 | 54.8° | 59.1° |
| C4 | C1 | C3 | N1 | 116.3° | 120.9° |
| C1 | C4 | H1 | H2 | 121.7° | 122.3° |
| C4 | C1 | C5 | H3 | 121.1° | 95.5° |
| C4 | C1 | C5 | H4 | 118.9° | 142.1° |
| C1 | C4 | C8 | H7 | 147.8° | 142.5° |
| C1 | C4 | C8 | H8 | 92.2° | 95.2° |
| C1 | C2 | C6 | C9 | 178.6° | 180.0° |
| C1 | C2 | C6 | N1 | 1.1° | 0.1° |
| C2 | C1 | C3 | O1 | 173.5° | 180.0° |
| C2 | C1 | C3 | N1 | 2.5° | 0.0° |
| C2 | C1 | C4 | H1 | 24.9° | 119.9° |
| C2 | C1 | C4 | H2 | 95.1° | 2.4° |
| C2 | C1 | C5 | H3 | 112.9° | 26.1° |
| C2 | C1 | C5 | H4 | 7.1° | 96.3° |
| C1 | C2 | C7 | H5 | 1.2° | 0.1° |
| C6 | C2 | C1 | C3 | 2.1° | 0.1° |
| C2 | C6 | C9 | C11 | 1.6° | 0.0° |
| C2 | C6 | C9 | N1 | 179.6° | 179.9° |
| C2 | C6 | N1 | C3 | 0.6° | 0.0° |
| C6 | C2 | C7 | H5 | 177.9° | 180.0° |
| C2 | C6 | N1 | H6 | 179.4° | 180.0° |
| C2 | C6 | C9 | H11 | 178.4° | 180.0° |
| C1 | C3 | N1 | C6 | 2.0° | 0.0° |
| C1 | C3 | O1 | N1 | 169.2° | 179.9° |
| C3 | C1 | C4 | H1 | 136.4° | 2.8° |
| C3 | C1 | C4 | H2 | 16.4° | 119.5° |
| C3 | C1 | C5 | H3 | 1.5° | 143.1° |
| C3 | C1 | C5 | H4 | 121.6° | 20.7° |
| C1 | C3 | N1 | H6 | 178.0° | 179.9° |
| C11 | C9 | C6 | H11 | 180.0° | 180.0° |
| C11 | C9 | C6 | N1 | 178.9° | 179.9° |
| C9 | C11 | C10 | H12 | 178.9° | 179.9° |
| C9 | C6 | N1 | C3 | 179.7° | 180.0° |
| C9 | C6 | N1 | H6 | 0.3° | 0.1° |
| C6 | C9 | C11 | H13 | 179.0° | 180.0° |
| C6 | N1 | C3 | O1 | 172.4° | 179.9° |
| C6 | N1 | C3 | H6 | 180.0° | 179.9° |
| N1 | C6 | C9 | H11 | 1.2° | 0.1° |
| O1 | C3 | N1 | H6 | 7.6° | 0.0° |
| H1 | C4 | C8 | H7 | 27.8° | 23.7° |
| H1 | C4 | C8 | H8 | 147.8° | 146.0° |
| H2 | C4 | C8 | H7 | 92.2° | 98.6° |
| H2 | C4 | C8 | H8 | 27.8° | 23.7° |
| H3 | C5 | N2 | H9 | 17.0° | 160.2° |
| H4 | C5 | N2 | H9 | 103.0° | 37.8° |
| H5 | C7 | C10 | H12 | 1.6° | 0.1° |
| H7 | C8 | N2 | H9 | 91.7° | 38.1° |
| H8 | C8 | N2 | H9 | 28.2° | 160.5° |
| H11 | C9 | C11 | H13 | 1.0° | 0.1° |
| H12 | C10 | C11 | H13 | 1.1° | 0.0° |
