N69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.39Å | 1.34Å | |
| N2 | H2N1 | sing | 0.97Å | 1.00Å | |
| N2 | H2N2 | sing | 0.97Å | 1.00Å | |
| C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.45Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | C17 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | doub | 1.30Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.37Å | |
| O6 | C10 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N2 | H2N1 | 109.4° | 120.0° |
| C2 | N2 | H2N2 | 109.5° | 120.0° |
| N2 | C2 | N1 | 116.5° | 118.9° |
| N2 | C2 | N3 | 121.5° | 118.9° |
| H2N1 | N2 | H2N2 | 109.4° | 120.0° |
| N1 | C2 | N3 | 121.9° | 122.2° |
| C2 | N1 | C6 | 121.5° | 121.2° |
| C2 | N3 | C4 | 117.9° | 120.6° |
| N1 | C6 | C5 | 119.5° | 118.6° |
| N1 | C6 | O6 | 115.8° | 120.7° |
| N3 | C4 | N9 | 127.0° | 134.9° |
| N3 | C4 | C5 | 121.6° | 119.1° |
| N9 | C4 | C5 | 111.4° | 106.0° |
| C4 | N9 | C8 | 104.9° | 107.5° |
| C4 | N9 | H9 | 127.5° | 126.3° |
| C4 | C5 | N7 | 105.8° | 107.1° |
| C4 | C5 | C6 | 117.5° | 118.3° |
| C8 | N9 | H9 | 127.6° | 126.3° |
| N9 | C8 | C17 | 125.0° | 125.0° |
| N9 | C8 | N7 | 113.1° | 110.0° |
| C17 | C8 | N7 | 121.8° | 125.0° |
| C8 | C17 | C19 | 114.9° | 109.5° |
| C8 | C17 | C18 | 107.3° | 109.4° |
| C8 | C17 | H17 | 106.8° | 109.5° |
| C8 | N7 | C5 | 104.8° | 109.4° |
| C19 | C17 | C18 | 108.0° | 109.5° |
| C19 | C17 | H17 | 106.1° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| C18 | C17 | H17 | 113.9° | 109.5° |
| C17 | C18 | H181 | 109.4° | 109.5° |
| C17 | C18 | H182 | 109.4° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| N7 | C5 | C6 | 136.6° | 134.5° |
| C5 | C6 | O6 | 124.7° | 120.7° |
| C6 | O6 | C10 | 124.3° | 106.8° |
| O6 | C10 | C11 | 108.3° | 109.5° |
| O6 | C10 | H101 | 110.1° | 109.5° |
| O6 | C10 | H102 | 109.9° | 109.5° |
| C11 | C10 | H101 | 110.2° | 109.5° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C10 | C11 | C12 | 112.1° | 109.4° |
| C10 | C11 | C16 | 112.2° | 109.5° |
| C10 | C11 | H11 | 106.1° | 109.5° |
| H101 | C10 | H102 | 108.5° | 109.4° |
| C12 | C11 | C16 | 110.6° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.4° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C11 | C12 | H121 | 109.0° | 109.5° |
| C11 | C12 | H122 | 109.2° | 109.5° |
| C16 | C11 | H11 | 107.7° | 109.5° |
| C11 | C16 | C15 | 110.8° | 109.4° |
| C11 | C16 | H161 | 108.7° | 109.5° |
| C11 | C16 | H162 | 109.0° | 109.4° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.4° |
| C12 | C13 | C14 | 111.9° | 109.4° |
| C12 | C13 | H131 | 108.1° | 109.5° |
| C12 | C13 | H132 | 108.7° | 109.5° |
| H121 | C12 | H122 | 110.1° | 109.5° |
| C14 | C13 | H131 | 108.1° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.4° |
| C13 | C14 | C15 | 111.9° | 109.5° |
| C13 | C14 | H141 | 108.1° | 109.4° |
| C13 | C14 | H142 | 108.7° | 109.5° |
| H131 | C13 | H132 | 111.4° | 109.5° |
| C15 | C14 | H141 | 108.1° | 109.4° |
| C15 | C14 | H142 | 108.7° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.4° |
| C14 | C15 | H151 | 107.9° | 109.5° |
| C14 | C15 | H152 | 108.5° | 109.5° |
| H141 | C14 | H142 | 111.4° | 109.5° |
| C16 | C15 | H151 | 107.9° | 109.5° |
| C16 | C15 | H152 | 108.6° | 109.4° |
| C15 | C16 | H161 | 108.7° | 109.5° |
| C15 | C16 | H162 | 109.0° | 109.4° |
| H151 | C15 | H152 | 111.7° | 109.5° |
| H161 | C16 | H162 | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N2 | H2N1 | H2N2 | 120.0° | 180.0° |
| N2 | C2 | N1 | N3 | 179.0° | 180.0° |
| N2 | C2 | N1 | C6 | 179.7° | 180.0° |
| N2 | C2 | N3 | C4 | 179.3° | 180.0° |
| H2N1 | N2 | C2 | N1 | 79.7° | 180.0° |
| H2N1 | N2 | C2 | N3 | 99.3° | 0.0° |
| H2N2 | N2 | C2 | N1 | 40.3° | 0.0° |
| H2N2 | N2 | C2 | N3 | 140.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 1.0° | 0.0° |
| C2 | N1 | C6 | O6 | 179.8° | 180.0° |
| N3 | C2 | N1 | C6 | 0.7° | 0.0° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.1° |
| N1 | C6 | C5 | C4 | 0.9° | 0.1° |
| N1 | C6 | C5 | N7 | 179.7° | 179.7° |
| N1 | C6 | C5 | O6 | 178.8° | 179.9° |
| N1 | C6 | O6 | C10 | 152.9° | 0.0° |
| N3 | C4 | N9 | C5 | 179.8° | 179.9° |
| N3 | C4 | N9 | C8 | 179.7° | 180.0° |
| N3 | C4 | N9 | H9 | 0.4° | 0.0° |
| N3 | C4 | C5 | N7 | 179.8° | 179.8° |
| N3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| C4 | N9 | C8 | C17 | 178.2° | 180.0° |
| C4 | N9 | C8 | N7 | 0.6° | 0.2° |
| N9 | C4 | C5 | N7 | 0.3° | 0.2° |
| N9 | C4 | C5 | C6 | 179.3° | 180.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | H9 | 179.8° | 179.9° |
| C4 | C5 | N7 | C8 | 0.6° | 0.3° |
| C4 | C5 | N7 | C6 | 179.5° | 179.8° |
| C4 | C5 | C6 | O6 | 179.6° | 180.0° |
| N9 | C8 | C17 | N7 | 177.4° | 179.7° |
| N9 | C8 | C17 | C19 | 33.9° | 85.0° |
| N9 | C8 | C17 | C18 | 86.1° | 35.0° |
| N9 | C8 | C17 | H17 | 151.3° | 155.0° |
| N9 | C8 | N7 | C5 | 0.8° | 0.3° |
| H9 | N9 | C8 | C17 | 1.7° | 0.0° |
| H9 | N9 | C8 | N7 | 179.3° | 179.7° |
| C8 | C17 | C19 | C18 | 119.6° | 120.0° |
| C8 | C17 | C19 | H17 | 117.8° | 120.0° |
| C8 | C17 | C18 | H17 | 118.0° | 120.0° |
| C8 | C17 | C19 | H191 | 103.1° | 60.0° |
| C8 | C17 | C19 | H192 | 16.9° | 60.0° |
| C8 | C17 | C19 | H193 | 136.9° | 180.0° |
| C8 | C17 | C18 | H181 | 162.6° | 60.0° |
| C8 | C17 | C18 | H182 | 77.4° | 60.0° |
| C8 | C17 | C18 | H183 | 42.6° | 180.0° |
| C17 | C8 | N7 | C5 | 178.5° | 179.9° |
| N7 | C8 | C17 | C19 | 148.7° | 94.7° |
| N7 | C8 | C17 | C18 | 91.3° | 145.3° |
| N7 | C8 | C17 | H17 | 31.3° | 25.3° |
| C8 | N7 | C5 | C6 | 178.8° | 179.9° |
| C19 | C17 | C18 | H17 | 117.6° | 120.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C17 | C18 | H181 | 38.3° | 59.9° |
| C19 | C17 | C18 | H182 | 158.3° | 180.0° |
| C19 | C17 | C18 | H183 | 81.7° | 60.0° |
| C18 | C17 | C19 | H191 | 16.5° | 180.0° |
| C18 | C17 | C19 | H192 | 136.5° | 60.0° |
| C18 | C17 | C19 | H193 | 103.5° | 60.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H183 | 120.0° | 119.9° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| H17 | C17 | C19 | H191 | 139.0° | 60.0° |
| H17 | C17 | C19 | H192 | 100.9° | 180.0° |
| H17 | C17 | C19 | H193 | 19.1° | 60.0° |
| H17 | C17 | C18 | H181 | 79.4° | 179.9° |
| H17 | C17 | C18 | H182 | 40.6° | 60.0° |
| H17 | C17 | C18 | H183 | 160.7° | 60.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| N7 | C5 | C6 | O6 | 0.9° | 0.2° |
| C5 | C6 | O6 | C10 | 28.3° | 180.0° |
| C6 | O6 | C10 | C11 | 141.6° | 180.0° |
| C6 | O6 | C10 | H101 | 21.1° | 60.0° |
| C6 | O6 | C10 | H102 | 98.4° | 60.0° |
| O6 | C10 | C11 | H101 | 120.5° | 120.0° |
| O6 | C10 | C11 | H102 | 120.0° | 120.0° |
| O6 | C10 | H101 | H102 | 120.3° | 120.0° |
| O6 | C10 | C11 | C12 | 155.7° | 175.0° |
| O6 | C10 | C11 | C16 | 30.5° | 65.0° |
| O6 | C10 | C11 | H11 | 86.8° | 55.1° |
| C11 | C10 | H101 | H102 | 120.3° | 120.0° |
| C10 | C11 | C12 | C16 | 126.1° | 120.0° |
| C10 | C11 | C12 | H11 | 116.4° | 120.0° |
| C10 | C11 | C16 | H11 | 116.4° | 120.1° |
| C10 | C11 | C12 | C13 | 175.5° | 180.0° |
| C10 | C11 | C12 | H121 | 55.8° | 60.0° |
| C10 | C11 | C12 | H122 | 64.5° | 60.0° |
| C10 | C11 | C16 | C15 | 176.1° | 180.0° |
| C10 | C11 | C16 | H161 | 64.4° | 59.9° |
| C10 | C11 | C16 | H162 | 56.2° | 60.1° |
| H101 | C10 | C11 | C12 | 83.8° | 55.0° |
| H101 | C10 | C11 | C16 | 151.0° | 174.9° |
| H101 | C10 | C11 | H11 | 33.7° | 65.0° |
| H102 | C10 | C11 | C12 | 35.7° | 65.0° |
| H102 | C10 | C11 | C16 | 89.5° | 55.0° |
| H102 | C10 | C11 | H11 | 153.2° | 175.0° |
| C12 | C11 | C16 | H11 | 117.6° | 120.0° |
| C11 | C12 | C13 | H121 | 119.6° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.7° | 120.0° |
| C11 | C12 | C13 | C14 | 55.8° | 60.0° |
| C11 | C12 | C13 | H131 | 63.2° | 60.0° |
| C11 | C12 | C13 | H132 | 175.8° | 180.0° |
| C12 | C11 | C16 | C15 | 57.8° | 60.1° |
| C12 | C11 | C16 | H161 | 61.6° | 60.0° |
| C12 | C11 | C16 | H162 | 177.8° | 180.0° |
| C16 | C11 | C12 | C13 | 58.4° | 60.0° |
| C16 | C11 | C12 | H121 | 178.1° | 180.0° |
| C16 | C11 | C12 | H122 | 61.6° | 59.9° |
| C11 | C16 | C15 | C14 | 54.4° | 60.1° |
| C11 | C16 | C15 | H161 | 119.4° | 120.1° |
| C11 | C16 | C15 | H162 | 120.0° | 119.9° |
| C11 | C16 | C15 | H151 | 64.4° | 59.9° |
| C11 | C16 | C15 | H152 | 174.4° | 180.0° |
| C11 | C16 | H161 | H162 | 119.6° | 120.0° |
| H11 | C11 | C12 | C13 | 59.1° | 60.0° |
| H11 | C11 | C12 | H121 | 60.6° | 60.0° |
| H11 | C11 | C12 | H122 | 179.1° | 180.0° |
| H11 | C11 | C16 | C15 | 59.8° | 59.9° |
| H11 | C11 | C16 | H161 | 179.2° | 180.0° |
| H11 | C11 | C16 | H162 | 60.2° | 60.0° |
| C13 | C12 | H121 | H122 | 119.8° | 120.0° |
| C12 | C13 | C14 | H131 | 119.0° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.4° | 120.0° |
| C12 | C13 | C14 | C15 | 52.4° | 60.1° |
| C12 | C13 | C14 | H141 | 171.3° | 180.0° |
| C12 | C13 | C14 | H142 | 67.6° | 60.0° |
| H121 | C12 | C13 | C14 | 175.4° | 180.0° |
| H121 | C12 | C13 | H131 | 56.5° | 60.0° |
| H121 | C12 | C13 | H132 | 64.6° | 60.0° |
| H122 | C12 | C13 | C14 | 64.2° | 60.0° |
| H122 | C12 | C13 | H131 | 176.8° | 180.0° |
| H122 | C12 | C13 | H132 | 55.8° | 60.0° |
| C14 | C13 | H131 | H132 | 119.3° | 120.0° |
| C13 | C14 | C15 | H141 | 118.9° | 119.9° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | H141 | H142 | 119.3° | 120.0° |
| C13 | C14 | C15 | C16 | 51.7° | 60.1° |
| C13 | C14 | C15 | H151 | 67.1° | 59.9° |
| C13 | C14 | C15 | H152 | 171.7° | 180.0° |
| H131 | C13 | C14 | C15 | 66.6° | 59.9° |
| H131 | C13 | C14 | H141 | 52.4° | 60.0° |
| H131 | C13 | C14 | H142 | 173.4° | NaN° |
| H132 | C13 | C14 | C15 | 172.4° | 180.0° |
| H132 | C13 | C14 | H141 | 68.7° | 60.1° |
| H132 | C13 | C14 | H142 | 52.4° | 59.9° |
| C15 | C14 | H141 | H142 | 119.3° | 120.1° |
| C14 | C15 | C16 | H151 | 118.8° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 119.9° |
| C14 | C15 | H151 | H152 | 119.2° | 120.0° |
| C14 | C15 | C16 | H161 | 65.1° | 60.0° |
| C14 | C15 | C16 | H162 | 174.3° | 180.0° |
| H141 | C14 | C15 | C16 | 170.6° | 180.0° |
| H141 | C14 | C15 | H151 | 51.8° | 60.0° |
| H141 | C14 | C15 | H152 | 69.4° | 60.1° |
| H142 | C14 | C15 | C16 | 68.3° | 60.0° |
| H142 | C14 | C15 | H151 | 172.9° | 180.0° |
| H142 | C14 | C15 | H152 | 51.7° | 60.0° |
| C16 | C15 | H151 | H152 | 119.2° | 120.0° |
| C15 | C16 | H161 | H162 | 119.6° | 120.0° |
| H151 | C15 | C16 | H161 | 176.1° | 180.0° |
| H151 | C15 | C16 | H162 | 55.5° | 60.0° |
| H152 | C15 | C16 | H161 | 54.9° | 60.0° |
| H152 | C15 | C16 | H162 | 65.7° | 60.1° |
