IGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.44Å | Aromatic |
| N1 | C4 | doub | 1.31Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | C7 | sing | 1.41Å | 1.47Å | Aromatic |
| C3 | N8 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.36Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.34Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | N11 | doub | 1.33Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N15 | sing | 1.35Å | 1.37Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.41Å | Aromatic |
| C14 | N18 | doub | 1.30Å | 1.37Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
| N15 | C19 | sing | 1.46Å | 1.47Å | |
| C17 | C20 | sing | 1.51Å | 1.55Å | |
| C20 | C21 | sing | 1.54Å | 1.41Å | |
| C21 | C22 | sing | 1.54Å | 1.51Å | |
| C22 | C23 | sing | 1.54Å | 1.50Å | |
| C20 | C24 | sing | 1.55Å | 1.48Å | |
| C23 | C24 | sing | 1.55Å | 1.51Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 120.6° | 121.2° |
| C2 | N1 | C4 | 121.9° | 121.3° |
| N1 | C2 | H25 | 119.7° | 119.4° |
| C2 | C3 | C6 | 122.3° | 120.1° |
| C2 | C3 | N8 | 116.5° | 119.7° |
| C3 | C2 | H25 | 119.7° | 119.4° |
| N1 | C4 | C5 | 119.2° | 120.2° |
| N1 | C4 | C7 | 119.0° | 119.6° |
| C5 | C4 | C7 | 121.7° | 120.2° |
| C4 | C5 | H27 | 109.5° | 109.5° |
| C4 | C5 | H28 | 109.4° | 109.4° |
| C4 | C5 | H26 | 109.5° | 109.5° |
| C6 | C3 | N8 | 121.2° | 120.2° |
| C3 | C6 | H30 | 109.5° | 109.5° |
| C3 | C6 | H29 | 109.5° | 109.5° |
| C3 | C6 | H31 | 109.5° | 109.4° |
| C4 | C7 | N8 | 117.8° | 118.8° |
| C4 | C7 | N11 | 132.5° | 133.8° |
| C3 | N8 | C7 | 124.1° | 119.4° |
| C3 | N8 | N9 | 129.3° | 134.4° |
| C7 | N8 | N9 | 106.5° | 106.2° |
| N8 | C7 | N11 | 109.7° | 107.4° |
| N8 | N9 | C10 | 109.3° | 107.0° |
| N9 | C10 | N11 | 108.5° | 109.7° |
| N9 | C10 | C12 | 124.1° | 125.1° |
| C7 | N11 | C10 | 106.0° | 109.7° |
| N11 | C10 | C12 | 127.4° | 125.2° |
| C10 | C12 | C13 | 109.2° | 109.5° |
| C10 | C12 | H33 | 109.5° | 109.4° |
| C10 | C12 | H32 | 109.5° | 109.5° |
| C12 | C13 | C14 | 105.6° | 109.5° |
| C12 | C13 | H34 | 110.4° | 109.4° |
| C12 | C13 | H35 | 110.4° | 109.5° |
| C13 | C12 | H33 | 109.5° | 109.4° |
| C13 | C12 | H32 | 109.5° | 109.5° |
| C13 | C14 | N15 | 124.9° | 125.6° |
| C13 | C14 | N18 | 125.4° | 125.7° |
| C14 | C13 | H34 | 110.4° | 109.4° |
| C14 | C13 | H35 | 110.4° | 109.5° |
| C14 | N15 | C16 | 107.6° | 107.2° |
| N15 | C14 | N18 | 109.6° | 108.7° |
| C14 | N15 | C19 | 120.8° | 126.4° |
| N15 | C16 | C17 | 106.4° | 106.9° |
| C16 | N15 | C19 | 131.5° | 126.4° |
| N15 | C16 | H36 | 126.8° | 126.6° |
| C16 | C17 | N18 | 109.1° | 108.0° |
| C16 | C17 | C20 | 129.6° | 126.0° |
| C17 | C16 | H36 | 126.8° | 126.6° |
| C14 | N18 | C17 | 107.1° | 109.3° |
| N18 | C17 | C20 | 120.8° | 126.0° |
| N15 | C19 | H37 | 109.5° | 109.5° |
| N15 | C19 | H38 | 109.5° | 109.4° |
| N15 | C19 | H39 | 109.5° | 109.4° |
| C17 | C20 | C21 | 118.3° | 110.5° |
| C17 | C20 | C24 | 118.4° | 110.5° |
| C17 | C20 | H40 | 105.2° | 110.5° |
| C20 | C21 | C22 | 101.1° | 106.6° |
| C21 | C20 | C24 | 101.3° | 104.2° |
| C21 | C20 | H40 | 106.8° | 110.4° |
| C20 | C21 | H41 | 111.5° | 110.0° |
| C20 | C21 | H42 | 111.5° | 110.1° |
| C21 | C22 | C23 | 102.9° | 106.6° |
| C22 | C21 | H41 | 111.5° | 110.0° |
| C22 | C21 | H42 | 111.5° | 110.1° |
| C21 | C22 | H43 | 111.1° | 110.0° |
| C21 | C22 | H44 | 111.1° | 110.0° |
| C22 | C23 | C24 | 104.9° | 104.2° |
| C23 | C22 | H43 | 111.1° | 110.1° |
| C23 | C22 | H44 | 111.1° | 110.0° |
| C22 | C23 | H45 | 110.6° | 110.5° |
| C22 | C23 | H46 | 110.6° | 110.5° |
| C20 | C24 | C23 | 100.3° | 102.7° |
| C24 | C20 | H40 | 106.0° | 110.6° |
| C20 | C24 | H47 | 111.7° | 110.7° |
| C20 | C24 | H48 | 111.7° | 110.7° |
| C24 | C23 | H45 | 110.6° | 110.4° |
| C24 | C23 | H46 | 110.6° | 110.5° |
| C23 | C24 | H47 | 111.7° | 110.8° |
| C23 | C24 | H48 | 111.7° | 110.8° |
| H34 | C13 | H35 | 109.5° | 109.5° |
| H37 | C19 | H38 | 109.5° | 109.5° |
| H37 | C19 | H39 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 109.5° |
| H41 | C21 | H42 | 109.4° | 110.1° |
| H43 | C22 | H44 | 109.4° | 110.0° |
| H45 | C23 | H46 | 109.5° | 110.6° |
| H47 | C24 | H48 | 109.5° | 110.8° |
| H27 | C5 | H28 | 109.5° | 109.4° |
| H27 | C5 | H26 | 109.5° | 109.4° |
| H28 | C5 | H26 | 109.5° | 109.5° |
| H30 | C6 | H29 | 109.5° | 109.6° |
| H30 | C6 | H31 | 109.5° | 109.5° |
| H29 | C6 | H31 | 109.5° | 109.5° |
| H33 | C12 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H25 | 180.0° | 179.9° |
| C2 | N1 | C4 | C5 | 178.2° | 179.9° |
| N1 | C2 | C3 | C6 | 178.6° | 179.9° |
| C2 | N1 | C4 | C7 | 1.1° | 0.1° |
| N1 | C2 | C3 | N8 | 2.3° | 0.0° |
| C3 | C2 | N1 | C4 | 0.9° | 0.1° |
| C2 | C3 | C6 | N8 | 176.1° | 179.9° |
| C2 | C3 | N8 | C7 | 4.5° | 0.1° |
| C2 | C3 | N8 | N9 | 178.1° | 179.9° |
| C2 | C3 | C6 | H30 | 88.0° | 0.1° |
| C2 | C3 | C6 | H29 | 152.0° | 120.0° |
| C2 | C3 | C6 | H31 | 32.0° | 120.0° |
| N1 | C4 | C5 | C7 | 177.0° | 179.9° |
| N1 | C4 | C7 | N8 | 3.0° | 0.0° |
| N1 | C4 | C7 | N11 | 178.6° | 179.5° |
| C4 | N1 | C2 | H25 | 179.2° | 180.0° |
| N1 | C4 | C5 | H27 | 0.0° | 0.0° |
| N1 | C4 | C5 | H28 | 120.0° | 120.0° |
| N1 | C4 | C5 | H26 | 120.0° | 120.0° |
| C5 | C4 | C7 | N8 | 180.0° | 179.8° |
| C5 | C4 | C7 | N11 | 1.6° | 0.7° |
| C4 | C5 | H27 | H28 | 120.0° | 120.0° |
| C4 | C5 | H27 | H26 | 120.0° | 120.1° |
| C4 | C5 | H28 | H26 | 120.0° | 120.1° |
| C6 | C3 | N8 | C7 | 179.2° | 180.0° |
| C6 | C3 | N8 | N9 | 1.8° | 0.2° |
| C6 | C3 | C2 | H25 | 1.4° | 0.0° |
| C3 | C6 | H30 | H29 | 120.0° | 120.0° |
| C3 | C6 | H30 | H31 | 120.0° | 119.9° |
| C3 | C6 | H29 | H31 | 120.0° | 119.9° |
| C4 | C7 | N8 | C3 | 4.8° | 0.1° |
| C4 | C7 | N8 | N11 | 178.7° | 179.6° |
| C4 | C7 | N8 | N9 | 177.2° | 180.0° |
| C4 | C7 | N11 | C10 | 178.1° | 180.0° |
| C7 | C4 | C5 | H27 | 177.0° | 179.9° |
| C7 | C4 | C5 | H28 | 57.0° | 60.2° |
| C7 | C4 | C5 | H26 | 63.0° | 59.9° |
| C3 | N8 | C7 | N9 | 177.9° | 179.9° |
| C3 | N8 | N9 | C10 | 175.8° | 179.7° |
| C3 | N8 | C7 | N11 | 176.4° | 179.5° |
| N8 | C3 | C2 | H25 | 177.7° | 179.9° |
| N8 | C3 | C6 | H30 | 88.1° | 180.0° |
| N8 | C3 | C6 | H29 | 31.9° | 59.9° |
| N8 | C3 | C6 | H31 | 151.9° | 60.1° |
| C7 | N8 | N9 | C10 | 2.0° | 0.2° |
| N8 | C7 | N11 | C10 | 0.4° | 0.4° |
| N9 | N8 | C7 | N11 | 1.5° | 0.4° |
| N8 | N9 | C10 | N11 | 1.8° | 0.1° |
| N8 | N9 | C10 | C12 | 178.2° | 179.7° |
| N9 | C10 | N11 | C7 | 0.8° | 0.3° |
| N9 | C10 | N11 | C12 | 180.0° | 179.6° |
| N9 | C10 | C12 | C13 | 126.7° | 89.6° |
| N9 | C10 | C12 | H33 | 113.4° | 30.3° |
| N9 | C10 | C12 | H32 | 6.7° | 150.3° |
| C7 | N11 | C10 | C12 | 179.2° | 180.0° |
| N11 | C10 | C12 | C13 | 53.3° | 89.9° |
| N11 | C10 | C12 | H33 | 66.7° | 150.1° |
| N11 | C10 | C12 | H32 | 173.2° | 30.1° |
| C10 | C12 | C13 | H33 | 120.0° | 119.9° |
| C10 | C12 | C13 | H32 | 119.9° | 120.0° |
| C10 | C12 | C13 | C14 | 178.2° | 180.0° |
| C10 | C12 | C13 | H34 | 62.4° | 60.1° |
| C10 | C12 | C13 | H35 | 58.8° | 60.0° |
| C10 | C12 | H33 | H32 | 120.1° | 120.0° |
| C12 | C13 | C14 | H34 | 119.4° | 119.9° |
| C12 | C13 | C14 | H35 | 119.4° | 120.1° |
| C12 | C13 | C14 | N15 | 98.8° | 89.9° |
| C12 | C13 | C14 | N18 | 79.4° | 89.7° |
| C12 | C13 | H34 | H35 | 121.8° | 120.1° |
| C13 | C12 | H33 | H32 | 120.1° | 120.1° |
| C13 | C14 | N15 | N18 | 178.4° | 179.7° |
| C13 | C14 | N15 | C16 | 177.1° | 180.0° |
| C13 | C14 | N18 | C17 | 179.6° | 179.8° |
| C13 | C14 | N15 | C19 | 0.7° | 0.3° |
| C14 | C13 | H34 | H35 | 121.8° | 120.0° |
| C14 | C13 | C12 | H33 | 58.2° | 60.1° |
| C14 | C13 | C12 | H32 | 61.9° | 60.0° |
| C14 | N15 | C16 | C19 | 177.4° | 179.7° |
| C14 | N15 | C16 | C17 | 3.2° | 0.1° |
| N15 | C14 | N18 | C17 | 1.2° | 0.5° |
| N15 | C14 | C13 | H34 | 20.6° | 30.0° |
| N15 | C14 | C13 | H35 | 141.8° | 150.0° |
| C14 | N15 | C16 | H36 | 176.8° | 179.7° |
| C14 | N15 | C19 | H37 | 180.0° | 89.9° |
| C14 | N15 | C19 | H38 | 60.0° | 150.1° |
| C14 | N15 | C19 | H39 | 60.0° | 30.1° |
| N15 | C16 | C17 | H36 | 180.0° | 179.8° |
| C16 | N15 | C14 | N18 | 1.3° | 0.3° |
| N15 | C16 | C17 | N18 | 4.0° | 0.2° |
| N15 | C16 | C17 | C20 | 176.0° | 179.8° |
| C16 | N15 | C19 | H37 | 2.9° | 89.7° |
| C16 | N15 | C19 | H38 | 117.2° | 30.3° |
| C16 | N15 | C19 | H39 | 122.9° | 150.3° |
| C16 | C17 | N18 | C14 | 3.2° | 0.4° |
| C16 | C17 | N18 | C20 | 172.8° | 180.0° |
| C17 | C16 | N15 | C19 | 179.3° | 179.8° |
| C16 | C17 | C20 | C21 | 150.5° | 85.0° |
| C16 | C17 | C20 | C24 | 27.6° | 29.8° |
| C16 | C17 | C20 | H40 | 90.5° | 152.5° |
| N18 | C14 | N15 | C19 | 179.1° | 180.0° |
| C14 | N18 | C17 | C20 | 176.0° | 179.6° |
| N18 | C14 | C13 | H34 | 161.2° | 150.3° |
| N18 | C14 | C13 | H35 | 40.0° | 30.3° |
| N18 | C17 | C20 | C21 | 38.4° | 95.0° |
| N18 | C17 | C20 | C24 | 161.3° | 150.3° |
| N18 | C17 | C16 | H36 | 176.0° | 180.0° |
| N18 | C17 | C20 | H40 | 80.6° | 27.5° |
| C19 | N15 | C16 | H36 | 0.6° | 0.0° |
| N15 | C19 | H37 | H38 | 120.0° | 120.0° |
| N15 | C19 | H37 | H39 | 120.0° | 120.0° |
| N15 | C19 | H38 | H39 | 120.0° | 120.0° |
| C17 | C20 | C21 | C24 | 131.1° | 118.7° |
| C17 | C20 | C21 | H40 | 118.2° | 122.5° |
| C17 | C20 | C21 | C22 | 175.4° | 142.3° |
| C17 | C20 | C24 | H40 | 117.7° | 122.7° |
| C17 | C20 | C24 | C23 | 179.2° | 156.6° |
| C20 | C17 | C16 | H36 | 4.0° | 0.0° |
| C17 | C20 | C21 | H41 | 66.0° | 23.0° |
| C17 | C20 | C21 | H42 | 56.7° | 98.4° |
| C17 | C20 | C24 | H47 | 60.7° | 85.1° |
| C17 | C20 | C24 | H48 | 62.3° | 38.3° |
| C20 | C21 | C22 | H41 | 118.7° | 119.3° |
| C20 | C21 | C22 | H42 | 118.6° | 119.3° |
| C20 | C21 | C22 | C23 | 35.7° | 0.1° |
| C21 | C20 | C24 | H40 | 111.3° | 118.7° |
| C21 | C20 | C24 | C23 | 49.7° | 37.9° |
| C20 | C21 | H41 | H42 | 123.9° | 121.4° |
| C20 | C21 | C22 | H43 | 154.7° | 119.3° |
| C20 | C21 | C22 | H44 | 83.2° | 119.3° |
| C21 | C20 | C24 | H47 | 168.2° | 156.2° |
| C21 | C20 | C24 | H48 | 68.8° | 80.4° |
| C21 | C22 | C23 | H43 | 118.9° | 119.3° |
| C21 | C22 | C23 | H44 | 119.0° | 119.3° |
| C22 | C21 | C20 | C24 | 53.5° | 23.6° |
| C21 | C22 | C23 | C24 | 4.9° | 23.7° |
| C22 | C21 | C20 | H40 | 57.2° | 95.2° |
| C22 | C21 | H41 | H42 | 123.9° | 121.4° |
| C21 | C22 | H43 | H44 | 123.0° | 121.4° |
| C21 | C22 | C23 | H45 | 114.3° | 142.3° |
| C21 | C22 | C23 | H46 | 124.2° | 95.0° |
| C22 | C23 | C24 | C20 | 25.9° | 38.0° |
| C22 | C23 | C24 | H45 | 119.3° | 118.6° |
| C22 | C23 | C24 | H46 | 119.3° | 118.7° |
| C23 | C22 | C21 | H41 | 82.9° | 119.3° |
| C23 | C22 | C21 | H42 | 154.4° | 119.3° |
| C23 | C22 | H43 | H44 | 123.0° | 121.4° |
| C22 | C23 | H45 | H46 | 122.1° | 122.7° |
| C22 | C23 | C24 | H47 | 144.4° | 156.2° |
| C22 | C23 | C24 | H48 | 92.6° | 80.3° |
| C20 | C24 | C23 | H47 | 118.5° | 118.3° |
| C20 | C24 | C23 | H48 | 118.5° | 118.3° |
| C24 | C20 | C21 | H41 | 65.1° | 95.7° |
| C24 | C20 | C21 | H42 | 172.2° | 142.9° |
| C20 | C24 | C23 | H45 | 145.2° | 156.6° |
| C20 | C24 | C23 | H46 | 93.4° | 80.7° |
| C20 | C24 | H47 | H48 | 124.3° | 123.3° |
| C23 | C24 | C20 | H40 | 61.5° | 80.7° |
| C24 | C23 | C22 | H43 | 123.9° | 95.7° |
| C24 | C23 | C22 | H44 | 114.1° | 142.9° |
| C24 | C23 | H45 | H46 | 122.1° | 122.6° |
| C23 | C24 | H47 | H48 | 124.3° | 123.4° |
| H34 | C13 | C12 | H33 | 177.6° | 180.0° |
| H34 | C13 | C12 | H32 | 57.5° | 60.0° |
| H35 | C13 | C12 | H33 | 61.2° | 60.0° |
| H35 | C13 | C12 | H32 | 178.8° | 180.0° |
| H37 | C19 | H38 | H39 | 120.0° | 120.1° |
| H40 | C20 | C21 | H41 | 175.8° | 145.5° |
| H40 | C20 | C21 | H42 | 61.5° | 24.1° |
| H40 | C20 | C24 | H47 | 56.9° | 37.6° |
| H40 | C20 | C24 | H48 | 180.0° | 160.9° |
| H41 | C21 | C22 | H43 | 36.0° | 0.0° |
| H41 | C21 | C22 | H44 | 158.1° | 121.4° |
| H42 | C21 | C22 | H43 | 86.7° | 121.4° |
| H42 | C21 | C22 | H44 | 35.4° | 0.0° |
| H43 | C22 | C23 | H45 | 4.6° | 22.9° |
| H43 | C22 | C23 | H46 | 116.9° | 145.7° |
| H44 | C22 | C23 | H45 | 126.7° | 98.5° |
| H44 | C22 | C23 | H46 | 5.2° | 24.2° |
| H45 | C23 | C24 | H47 | 96.3° | 85.1° |
| H45 | C23 | C24 | H48 | 26.7° | 38.3° |
| H46 | C23 | C24 | H47 | 25.1° | 37.5° |
| H46 | C23 | C24 | H48 | 148.1° | 161.0° |
| H27 | C5 | H28 | H26 | 120.0° | 119.9° |
| H30 | C6 | H29 | H31 | 120.0° | 120.1° |
