IGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.30Å | Aromatic |
| C1 | N6 | sing | 1.40Å | 1.33Å | |
| N2 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.49Å | |
| N4 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C12 | sing | 1.47Å | 1.45Å | |
| N6 | C7 | sing | 1.48Å | 1.45Å | |
| N6 | C10 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.51Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | N16 | sing | 1.32Å | 1.36Å | Aromatic |
| N15 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.31Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.43Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.34Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.49Å | |
| C20 | N21 | sing | 1.33Å | 1.38Å | Aromatic |
| C20 | C24 | sing | 1.51Å | 1.49Å | |
| N21 | C22 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C25 | sing | 1.51Å | 1.49Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C13 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N5 | 117.9° | 108.8° |
| N2 | C1 | N6 | 122.1° | 125.6° |
| C1 | N2 | C3 | 100.6° | 109.7° |
| N5 | C1 | N6 | 120.1° | 125.6° |
| C1 | N5 | N4 | 100.1° | 106.8° |
| C1 | N6 | C7 | 123.3° | 111.0° |
| C1 | N6 | C10 | 123.8° | 111.0° |
| N2 | C3 | N4 | 111.3° | 108.2° |
| N2 | C3 | C11 | 124.9° | 125.9° |
| N4 | C3 | C11 | 123.8° | 125.9° |
| C3 | N4 | N5 | 110.1° | 106.4° |
| C3 | N4 | C12 | 130.7° | 126.7° |
| C3 | C11 | C13 | 112.7° | 109.4° |
| C3 | C11 | H35 | 108.7° | 109.5° |
| C3 | C11 | H34 | 108.7° | 109.4° |
| N5 | N4 | C12 | 119.1° | 126.8° |
| N4 | C12 | H36 | 109.5° | 109.5° |
| N4 | C12 | H37 | 109.5° | 109.4° |
| N4 | C12 | H38 | 109.5° | 109.5° |
| C7 | N6 | C10 | 112.9° | 108.5° |
| N6 | C7 | C8 | 104.2° | 104.8° |
| N6 | C7 | H27 | 110.8° | 110.3° |
| N6 | C7 | H26 | 110.8° | 110.4° |
| N6 | C10 | C9 | 104.6° | 107.4° |
| N6 | C10 | H32 | 110.7° | 109.9° |
| N6 | C10 | H33 | 110.7° | 109.9° |
| C7 | C8 | C9 | 107.5° | 101.7° |
| C8 | C7 | H27 | 110.8° | 110.4° |
| C8 | C7 | H26 | 110.8° | 110.4° |
| C7 | C8 | H29 | 110.0° | 111.0° |
| C7 | C8 | H28 | 109.9° | 111.0° |
| C8 | C9 | C10 | 107.1° | 102.9° |
| C9 | C8 | H29 | 109.9° | 110.8° |
| C9 | C8 | H28 | 110.0° | 111.0° |
| C8 | C9 | H31 | 110.1° | 110.7° |
| C8 | C9 | H30 | 110.1° | 110.7° |
| C9 | C10 | H32 | 110.7° | 109.9° |
| C9 | C10 | H33 | 110.7° | 109.9° |
| C10 | C9 | H31 | 110.1° | 110.6° |
| C10 | C9 | H30 | 110.0° | 111.0° |
| C11 | C13 | C14 | 112.4° | 109.4° |
| C13 | C11 | H35 | 108.7° | 109.5° |
| C13 | C11 | H34 | 108.7° | 109.5° |
| C11 | C13 | H39 | 108.7° | 109.5° |
| C11 | C13 | H40 | 108.7° | 109.5° |
| C13 | C14 | N15 | 124.5° | 125.2° |
| C13 | C14 | N16 | 119.6° | 125.1° |
| C14 | C13 | H39 | 108.7° | 109.4° |
| C14 | C13 | H40 | 108.7° | 109.5° |
| N15 | C14 | N16 | 115.9° | 109.7° |
| C14 | N15 | N18 | 100.7° | 107.0° |
| C14 | N16 | C17 | 103.8° | 109.7° |
| N15 | N18 | C17 | 110.5° | 106.3° |
| N15 | N18 | C19 | 126.5° | 134.4° |
| N16 | C17 | N18 | 109.0° | 107.4° |
| N16 | C17 | C22 | 133.2° | 133.8° |
| N18 | C17 | C22 | 117.7° | 118.9° |
| C17 | N18 | C19 | 122.8° | 119.3° |
| C17 | C22 | N21 | 120.6° | 119.6° |
| C17 | C22 | C25 | 121.9° | 120.2° |
| N18 | C19 | C20 | 114.8° | 119.7° |
| N18 | C19 | C23 | 117.6° | 120.1° |
| C20 | C19 | C23 | 127.5° | 120.2° |
| C19 | C20 | N21 | 125.2° | 121.2° |
| C19 | C20 | C24 | 123.3° | 119.4° |
| C19 | C23 | H42 | 109.5° | 109.4° |
| C19 | C23 | H41 | 109.5° | 109.4° |
| C19 | C23 | H43 | 109.5° | 109.4° |
| N21 | C20 | C24 | 111.5° | 119.4° |
| C20 | N21 | C22 | 118.6° | 121.3° |
| C20 | C24 | H45 | 109.5° | 109.5° |
| C20 | C24 | H44 | 109.5° | 109.4° |
| C20 | C24 | H46 | 109.5° | 109.5° |
| N21 | C22 | C25 | 117.4° | 120.2° |
| C22 | C25 | H48 | 109.5° | 109.5° |
| C22 | C25 | H49 | 109.5° | 109.5° |
| C22 | C25 | H47 | 109.4° | 109.5° |
| H32 | C10 | H33 | 109.4° | 109.8° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H39 | C13 | H40 | 109.5° | 109.5° |
| H42 | C23 | H41 | 109.5° | 109.5° |
| H42 | C23 | H43 | 109.5° | 109.5° |
| H41 | C23 | H43 | 109.5° | 109.5° |
| H45 | C24 | H44 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.5° |
| H44 | C24 | H46 | 109.5° | 109.5° |
| H48 | C25 | H49 | 109.5° | 109.5° |
| H48 | C25 | H47 | 109.5° | 109.5° |
| H49 | C25 | H47 | 109.5° | 109.4° |
| H27 | C7 | H26 | 109.5° | 110.4° |
| H29 | C8 | H28 | 109.5° | 110.9° |
| H31 | C9 | H30 | 109.5° | 110.8° |
| H36 | C12 | H37 | 109.5° | 109.5° |
| H36 | C12 | H38 | 109.5° | 109.5° |
| H37 | C12 | H38 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N5 | N6 | 178.7° | 179.8° |
| C1 | N2 | C3 | N4 | 2.8° | 0.0° |
| C1 | N2 | C3 | C11 | 178.5° | 180.0° |
| N2 | C1 | N5 | N4 | 0.2° | 0.0° |
| N2 | C1 | N6 | C7 | 178.2° | 180.0° |
| N2 | C1 | N6 | C10 | 5.3° | 59.2° |
| N5 | C1 | N2 | C3 | 1.6° | 0.0° |
| C1 | N5 | N4 | C3 | 2.0° | 0.0° |
| C1 | N5 | N4 | C12 | 179.2° | 179.9° |
| N5 | C1 | N6 | C7 | 3.2° | 0.2° |
| N5 | C1 | N6 | C10 | 173.3° | 120.5° |
| N6 | C1 | N2 | C3 | 179.7° | 179.8° |
| N6 | C1 | N5 | N4 | 178.5° | 179.8° |
| C1 | N6 | C7 | C10 | 176.8° | 122.2° |
| C1 | N6 | C7 | C8 | 179.5° | 146.3° |
| C1 | N6 | C10 | C9 | 167.8° | 123.3° |
| C1 | N6 | C10 | H32 | 48.5° | 3.8° |
| C1 | N6 | C10 | H33 | 73.0° | 117.2° |
| C1 | N6 | C7 | H27 | 61.3° | 94.8° |
| C1 | N6 | C7 | H26 | 60.4° | 27.5° |
| N2 | C3 | N4 | C11 | 178.7° | 180.0° |
| N2 | C3 | N4 | N5 | 3.3° | 0.0° |
| N2 | C3 | N4 | C12 | 179.9° | 179.9° |
| N2 | C3 | C11 | C13 | 59.7° | 90.0° |
| N2 | C3 | C11 | H35 | 60.8° | 30.0° |
| N2 | C3 | C11 | H34 | 179.8° | 150.0° |
| C3 | N4 | N5 | C12 | 177.2° | 180.0° |
| N4 | C3 | C11 | C13 | 121.8° | 90.0° |
| N4 | C3 | C11 | H35 | 117.7° | 149.9° |
| N4 | C3 | C11 | H34 | 1.3° | 30.0° |
| C3 | N4 | C12 | H36 | 176.6° | 90.0° |
| C3 | N4 | C12 | H37 | 56.5° | 150.0° |
| C3 | N4 | C12 | H38 | 63.4° | 30.1° |
| C11 | C3 | N4 | N5 | 178.1° | 180.0° |
| C11 | C3 | N4 | C12 | 1.3° | 0.1° |
| C3 | C11 | C13 | H35 | 120.5° | 120.0° |
| C3 | C11 | C13 | H34 | 120.5° | 119.9° |
| C3 | C11 | C13 | C14 | 179.4° | 180.0° |
| C3 | C11 | H35 | H34 | 118.5° | 119.9° |
| C3 | C11 | C13 | H39 | 58.9° | 60.1° |
| C3 | C11 | C13 | H40 | 60.2° | 60.0° |
| N5 | N4 | C12 | H36 | 0.0° | 89.9° |
| N5 | N4 | C12 | H37 | 120.0° | 30.0° |
| N5 | N4 | C12 | H38 | 120.0° | 150.0° |
| N4 | C12 | H36 | H37 | 120.0° | 119.9° |
| N4 | C12 | H36 | H38 | 120.0° | 120.0° |
| N4 | C12 | H37 | H38 | 120.0° | 120.0° |
| N6 | C7 | C8 | H27 | 119.1° | 118.8° |
| N6 | C7 | C8 | H26 | 119.2° | 118.9° |
| N6 | C7 | C8 | C9 | 13.8° | 37.0° |
| C7 | N6 | C10 | C9 | 9.0° | 1.1° |
| C7 | N6 | C10 | H32 | 128.2° | 118.4° |
| C7 | N6 | C10 | H33 | 110.2° | 120.6° |
| N6 | C7 | H27 | H26 | 122.5° | 122.3° |
| N6 | C7 | C8 | H29 | 105.9° | 81.0° |
| N6 | C7 | C8 | H28 | 133.6° | 155.2° |
| C10 | N6 | C7 | C8 | 2.7° | 24.1° |
| N6 | C10 | C9 | C8 | 17.5° | 22.0° |
| N6 | C10 | C9 | H32 | 119.2° | 119.5° |
| N6 | C10 | C9 | H33 | 119.3° | 119.5° |
| N6 | C10 | H32 | H33 | 122.2° | 121.0° |
| C10 | N6 | C7 | H27 | 121.9° | 143.0° |
| C10 | N6 | C7 | H26 | 116.4° | 94.7° |
| N6 | C10 | C9 | H31 | 137.1° | 96.2° |
| N6 | C10 | C9 | H30 | 102.2° | 140.5° |
| C7 | C8 | C9 | H29 | 119.7° | 118.1° |
| C7 | C8 | C9 | H28 | 119.7° | 118.2° |
| C7 | C8 | C9 | C10 | 19.6° | 35.4° |
| C8 | C7 | H27 | H26 | 122.4° | 122.3° |
| C7 | C8 | H29 | H28 | 120.9° | 123.9° |
| C7 | C8 | C9 | H31 | 139.3° | 82.8° |
| C7 | C8 | C9 | H30 | 100.0° | 154.0° |
| C8 | C9 | C10 | H31 | 119.6° | 118.2° |
| C8 | C9 | C10 | H30 | 119.6° | 118.4° |
| C8 | C9 | C10 | H32 | 136.7° | 141.6° |
| C8 | C9 | C10 | H33 | 101.8° | 97.4° |
| C9 | C8 | C7 | H27 | 133.0° | 155.8° |
| C9 | C8 | C7 | H26 | 105.3° | 81.9° |
| C9 | C8 | H29 | H28 | 120.9° | 123.8° |
| C8 | C9 | H31 | H30 | 121.1° | 123.2° |
| C9 | C10 | H32 | H33 | 122.2° | 121.0° |
| C10 | C9 | C8 | H29 | 100.1° | 82.7° |
| C10 | C9 | C8 | H28 | 139.3° | 153.6° |
| C10 | C9 | H31 | H30 | 121.1° | 123.5° |
| C11 | C13 | C14 | H39 | 120.4° | 120.0° |
| C11 | C13 | C14 | H40 | 120.4° | 120.0° |
| C11 | C13 | C14 | N15 | 74.0° | 90.0° |
| C11 | C13 | C14 | N16 | 105.9° | 90.5° |
| C13 | C11 | H35 | H34 | 118.6° | 120.1° |
| C11 | C13 | H39 | H40 | 118.6° | 120.1° |
| C13 | C14 | N15 | N16 | 179.9° | 179.6° |
| C13 | C14 | N15 | N18 | 178.1° | 180.0° |
| C13 | C14 | N16 | C17 | 178.6° | 179.8° |
| C14 | C13 | C11 | H35 | 60.2° | 60.0° |
| C14 | C13 | C11 | H34 | 58.9° | 60.1° |
| C14 | C13 | H39 | H40 | 118.7° | 120.0° |
| N15 | C14 | N16 | C17 | 1.5° | 0.2° |
| C14 | N15 | N18 | C17 | 1.6° | 0.4° |
| C14 | N15 | N18 | C19 | 176.4° | 179.6° |
| N15 | C14 | C13 | H39 | 165.6° | 30.0° |
| N15 | C14 | C13 | H40 | 46.4° | 150.0° |
| N16 | C14 | N15 | N18 | 1.9° | 0.4° |
| C14 | N16 | C17 | N18 | 0.3° | 0.0° |
| C14 | N16 | C17 | C22 | 178.0° | 179.7° |
| N16 | C14 | C13 | H39 | 14.5° | 149.5° |
| N16 | C14 | C13 | H40 | 133.7° | 29.5° |
| N15 | N18 | C17 | N16 | 0.9° | 0.3° |
| N15 | N18 | C17 | C19 | 175.0° | 180.0° |
| N15 | N18 | C17 | C22 | 179.4° | 180.0° |
| N15 | N18 | C19 | C20 | 178.6° | 180.0° |
| N15 | N18 | C19 | C23 | 4.2° | 0.0° |
| N16 | C17 | N18 | C22 | 178.6° | 179.7° |
| N16 | C17 | N18 | C19 | 175.9° | 179.7° |
| N16 | C17 | C22 | N21 | 179.2° | 179.7° |
| N16 | C17 | C22 | C25 | 1.0° | 0.3° |
| C17 | N18 | C19 | C20 | 4.4° | 0.0° |
| C17 | N18 | C19 | C23 | 178.4° | 180.0° |
| N18 | C17 | C22 | N21 | 2.6° | 0.1° |
| N18 | C17 | C22 | C25 | 177.2° | 180.0° |
| C22 | C17 | N18 | C19 | 5.6° | 0.0° |
| C17 | C22 | N21 | C20 | 1.1° | 0.1° |
| C17 | C22 | N21 | C25 | 179.8° | 180.0° |
| C17 | C22 | C25 | H48 | 179.8° | 90.0° |
| C17 | C22 | C25 | H49 | 60.2° | 150.0° |
| C17 | C22 | C25 | H47 | 59.8° | 30.0° |
| N18 | C19 | C20 | C23 | 176.8° | 180.0° |
| N18 | C19 | C20 | N21 | 0.4° | 0.0° |
| N18 | C19 | C20 | C24 | 176.3° | 180.0° |
| N18 | C19 | C23 | H42 | 91.3° | 116.9° |
| N18 | C19 | C23 | H41 | 148.7° | 3.1° |
| N18 | C19 | C23 | H43 | 28.7° | 123.1° |
| C19 | C20 | N21 | C24 | 176.9° | 180.0° |
| C19 | C20 | N21 | C22 | 2.3° | 0.0° |
| C20 | C19 | C23 | H42 | 91.9° | 63.1° |
| C20 | C19 | C23 | H41 | 28.1° | 176.8° |
| C20 | C19 | C23 | H43 | 148.1° | 56.9° |
| C19 | C20 | C24 | H45 | 177.0° | 84.9° |
| C19 | C20 | C24 | H44 | 57.0° | 155.1° |
| C19 | C20 | C24 | H46 | 63.0° | 35.1° |
| C23 | C19 | C20 | N21 | 177.2° | 180.0° |
| C23 | C19 | C20 | C24 | 0.6° | 0.0° |
| C19 | C23 | H42 | H41 | 120.0° | 120.0° |
| C19 | C23 | H42 | H43 | 120.0° | 120.0° |
| C19 | C23 | H41 | H43 | 120.0° | 119.9° |
| C20 | N21 | C22 | C25 | 179.1° | 180.0° |
| N21 | C20 | C24 | H45 | 0.0° | 95.1° |
| N21 | C20 | C24 | H44 | 120.0° | 24.9° |
| N21 | C20 | C24 | H46 | 120.0° | 144.9° |
| C24 | C20 | N21 | C22 | 179.3° | 180.0° |
| C20 | C24 | H45 | H44 | 120.0° | 120.0° |
| C20 | C24 | H45 | H46 | 120.0° | 120.0° |
| C20 | C24 | H44 | H46 | 120.0° | 120.0° |
| N21 | C22 | C25 | H48 | 0.0° | 90.0° |
| N21 | C22 | C25 | H49 | 120.0° | 30.0° |
| N21 | C22 | C25 | H47 | 120.0° | 150.0° |
| C22 | C25 | H48 | H49 | 120.0° | 120.0° |
| C22 | C25 | H48 | H47 | 120.0° | 120.0° |
| C22 | C25 | H49 | H47 | 120.0° | 120.0° |
| H32 | C10 | C9 | H31 | 103.7° | 23.3° |
| H32 | C10 | C9 | H30 | 17.0° | 100.0° |
| H33 | C10 | C9 | H31 | 17.8° | 144.3° |
| H33 | C10 | C9 | H30 | 138.6° | 21.0° |
| H35 | C11 | C13 | H39 | 179.4° | 59.9° |
| H35 | C11 | C13 | H40 | 60.3° | 180.0° |
| H34 | C11 | C13 | H39 | 61.6° | 180.0° |
| H34 | C11 | C13 | H40 | 179.3° | 60.0° |
| H42 | C23 | H41 | H43 | 120.0° | 120.1° |
| H45 | C24 | H44 | H46 | 120.0° | 120.0° |
| H48 | C25 | H49 | H47 | 120.0° | 120.0° |
| H27 | C7 | C8 | H29 | 13.3° | 37.8° |
| H27 | C7 | C8 | H28 | 107.3° | 86.0° |
| H26 | C7 | C8 | H29 | 135.0° | 160.1° |
| H26 | C7 | C8 | H28 | 14.4° | 36.3° |
| H29 | C8 | C9 | H31 | 19.6° | 159.1° |
| H29 | C8 | C9 | H30 | 140.3° | 35.9° |
| H28 | C8 | C9 | H31 | 101.0° | 35.4° |
| H28 | C8 | C9 | H30 | 19.7° | 87.8° |
| H36 | C12 | H37 | H38 | 120.0° | 120.1° |
