IXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N1 | sing | 1.39Å | 1.46Å | |
| C11 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.49Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | C12 | sing | 1.51Å | 1.56Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C5 | C13 | sing | 1.50Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| N1 | C15 | sing | 1.46Å | 1.50Å | |
| N1 | C14 | sing | 1.39Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | C19 | sing | 1.47Å | 1.49Å | |
| N2 | C18 | sing | 1.47Å | 1.47Å | |
| N2 | C17 | sing | 1.47Å | 1.50Å | |
| C4 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.37Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C11 | C10 | 117.5° | 115.7° |
| N1 | C11 | C12 | 124.2° | 124.4° |
| C11 | N1 | C15 | 116.4° | 118.4° |
| C11 | N1 | C14 | 120.3° | 123.2° |
| C10 | C11 | C12 | 118.3° | 119.9° |
| C11 | C10 | C9 | 121.8° | 120.9° |
| C11 | C10 | H10 | 119.1° | 119.6° |
| C11 | C12 | C7 | 116.9° | 118.5° |
| C11 | C12 | C6 | 125.7° | 127.1° |
| C9 | C10 | H10 | 119.1° | 119.5° |
| C10 | C9 | C8 | 119.6° | 119.3° |
| C10 | C9 | H9 | 120.2° | 120.4° |
| C8 | C9 | H9 | 120.2° | 120.3° |
| C9 | C8 | C7 | 120.4° | 119.9° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C8 | C7 | C12 | 123.0° | 121.4° |
| C8 | C7 | H7 | 118.5° | 119.3° |
| C12 | C7 | H7 | 118.5° | 119.3° |
| C7 | C12 | C6 | 117.4° | 114.3° |
| C1 | C2 | C3 | 119.3° | 119.9° |
| C1 | C2 | H2 | 120.4° | 120.1° |
| C2 | C1 | C14 | 120.7° | 119.1° |
| C2 | C1 | H1 | 119.7° | 120.4° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.5° |
| C2 | C3 | H3 | 120.1° | 119.7° |
| C12 | C6 | C5 | 119.5° | 114.5° |
| C12 | C6 | H61 | 106.2° | 108.5° |
| C12 | C6 | H62 | 103.9° | 108.5° |
| C5 | C6 | H61 | 106.3° | 108.5° |
| C6 | C5 | C13 | 118.0° | 112.2° |
| C6 | C5 | H51 | 106.7° | 108.9° |
| C6 | C5 | H52 | 104.7° | 108.9° |
| C5 | C6 | H62 | 103.9° | 108.5° |
| H61 | C6 | H62 | 117.7° | 108.2° |
| C13 | C5 | H51 | 106.7° | 108.9° |
| C5 | C13 | C4 | 117.7° | 120.0° |
| C5 | C13 | C14 | 123.7° | 120.3° |
| C13 | C5 | H52 | 104.7° | 108.9° |
| H51 | C5 | H52 | 116.4° | 108.9° |
| C15 | N1 | C14 | 118.1° | 118.4° |
| N1 | C15 | C16 | 114.0° | 109.5° |
| N1 | C15 | H151 | 108.0° | 109.5° |
| N1 | C15 | H152 | 107.0° | 109.5° |
| N1 | C14 | C1 | 121.2° | 121.4° |
| N1 | C14 | C13 | 119.7° | 117.5° |
| C4 | C3 | H3 | 120.1° | 119.7° |
| C3 | C4 | C13 | 122.5° | 119.6° |
| C3 | C4 | H4 | 118.7° | 120.2° |
| C19 | N2 | C18 | 109.6° | 111.0° |
| C19 | N2 | C17 | 109.8° | 111.0° |
| N2 | C19 | H191 | 109.5° | 109.4° |
| N2 | C19 | H192 | 109.5° | 109.5° |
| N2 | C19 | H193 | 109.5° | 109.5° |
| C18 | N2 | C17 | 112.3° | 111.0° |
| N2 | C18 | H181 | 109.5° | 109.4° |
| N2 | C18 | H182 | 109.5° | 109.4° |
| N2 | C18 | H183 | 109.5° | 109.4° |
| N2 | C17 | C16 | 114.0° | 109.5° |
| N2 | C17 | H171 | 108.0° | 109.5° |
| N2 | C17 | H172 | 107.0° | 109.5° |
| C13 | C4 | H4 | 118.7° | 120.2° |
| C4 | C13 | C14 | 118.6° | 119.7° |
| C14 | C1 | H1 | 119.7° | 120.4° |
| C1 | C14 | C13 | 119.1° | 121.1° |
| C16 | C15 | H151 | 108.0° | 109.5° |
| C16 | C15 | H152 | 106.9° | 109.5° |
| C15 | C16 | C17 | 111.4° | 109.5° |
| C15 | C16 | H161 | 108.8° | 109.5° |
| C15 | C16 | H162 | 108.4° | 109.5° |
| H151 | C15 | H152 | 113.1° | 109.5° |
| C17 | C16 | H161 | 108.9° | 109.4° |
| C17 | C16 | H162 | 108.4° | 109.4° |
| C16 | C17 | H171 | 108.0° | 109.5° |
| C16 | C17 | H172 | 107.0° | 109.5° |
| H161 | C16 | H162 | 111.0° | 109.5° |
| H171 | C17 | H172 | 113.1° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C10 | C12 | 179.8° | 179.7° |
| N1 | C11 | C10 | C9 | 179.9° | 178.7° |
| N1 | C11 | C10 | H10 | 0.1° | 1.4° |
| N1 | C11 | C12 | C7 | 179.9° | 177.9° |
| N1 | C11 | C12 | C6 | 0.0° | 3.7° |
| C11 | N1 | C15 | C14 | 154.7° | 180.0° |
| C11 | N1 | C14 | C1 | 116.4° | 115.3° |
| C11 | N1 | C14 | C13 | 63.1° | 65.2° |
| C11 | N1 | C15 | C16 | 132.3° | 90.0° |
| C11 | N1 | C15 | H151 | 12.3° | 150.0° |
| C11 | N1 | C15 | H152 | 109.7° | 30.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C11 | C10 | C9 | H9 | 179.8° | 179.8° |
| C10 | C11 | C12 | C7 | 0.3° | 1.7° |
| C10 | C11 | C12 | C6 | 179.8° | 176.6° |
| C10 | C11 | N1 | C15 | 76.7° | 44.9° |
| C10 | C11 | N1 | C14 | 129.2° | 135.1° |
| C12 | C11 | C10 | C9 | 0.3° | 1.1° |
| C12 | C11 | C10 | H10 | 179.7° | 178.9° |
| C11 | C12 | C7 | C8 | 0.2° | 1.3° |
| C11 | C12 | C7 | C6 | 179.9° | 178.5° |
| C11 | C12 | C7 | H7 | 179.8° | 178.7° |
| C11 | C12 | C6 | C5 | 1.1° | 12.2° |
| C11 | C12 | C6 | H61 | 121.1° | 109.1° |
| C12 | C11 | N1 | C15 | 103.5° | 135.4° |
| C12 | C11 | N1 | C14 | 50.6° | 44.6° |
| C11 | C12 | C6 | H62 | 114.1° | 133.6° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.6° |
| C10 | C9 | C8 | H8 | 179.9° | 179.3° |
| H10 | C10 | C9 | C8 | 179.8° | 179.9° |
| H10 | C10 | C9 | H9 | 0.2° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| H9 | C9 | C8 | C7 | 179.9° | 179.3° |
| H9 | C9 | C8 | H8 | 0.1° | 0.7° |
| C8 | C7 | C12 | H7 | 180.0° | 180.0° |
| C8 | C7 | C12 | C6 | 179.9° | 177.2° |
| H8 | C8 | C7 | C12 | 179.9° | 179.9° |
| H8 | C8 | C7 | H7 | 0.2° | 0.1° |
| C7 | C12 | C6 | C5 | 178.8° | 166.1° |
| C7 | C12 | C6 | H61 | 58.8° | 72.5° |
| C7 | C12 | C6 | H62 | 66.0° | 44.8° |
| H7 | C7 | C12 | C6 | 0.2° | 2.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C14 | N1 | 179.9° | 178.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C1 | C2 | C3 | H3 | 179.7° | 179.5° |
| C2 | C1 | C14 | H1 | 180.0° | 180.0° |
| C2 | C1 | C14 | C13 | 0.5° | 0.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C13 | 0.4° | 0.2° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C3 | C2 | C1 | C14 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.7° | 179.5° |
| H2 | C2 | C3 | H3 | 0.3° | 0.5° |
| H2 | C2 | C1 | C14 | 179.6° | 180.0° |
| H2 | C2 | C1 | H1 | 0.3° | 0.0° |
| C12 | C6 | C5 | H61 | 120.0° | 121.3° |
| C12 | C6 | C5 | H62 | 115.2° | 121.3° |
| C12 | C6 | H61 | H62 | 115.9° | 117.5° |
| C12 | C6 | C5 | C13 | 48.9° | 66.1° |
| C12 | C6 | C5 | H51 | 71.1° | 54.6° |
| C12 | C6 | C5 | H52 | 164.9° | 173.2° |
| C5 | C6 | H61 | H62 | 115.9° | 117.5° |
| C6 | C5 | C13 | H51 | 120.0° | 120.7° |
| C6 | C5 | C13 | H52 | 116.0° | 120.7° |
| C6 | C5 | H51 | H52 | 116.5° | 118.6° |
| C6 | C5 | C13 | C4 | 117.7° | 109.7° |
| C6 | C5 | C13 | C14 | 62.9° | 69.9° |
| H61 | C6 | C5 | C13 | 168.9° | 55.2° |
| H61 | C6 | C5 | H51 | 48.9° | 175.9° |
| H61 | C6 | C5 | H52 | 75.1° | 65.5° |
| C13 | C5 | H51 | H52 | 116.5° | 118.7° |
| C5 | C13 | C14 | N1 | 0.5° | 2.1° |
| C5 | C13 | C4 | C3 | 180.0° | 178.9° |
| C5 | C13 | C4 | C14 | 179.4° | 179.6° |
| C5 | C13 | C4 | H4 | 0.0° | 1.2° |
| C5 | C13 | C14 | C1 | 180.0° | 178.3° |
| C13 | C5 | C6 | H62 | 66.3° | 172.6° |
| H51 | C5 | C13 | C4 | 122.3° | 129.6° |
| H51 | C5 | C13 | C14 | 57.1° | 50.7° |
| H51 | C5 | C6 | H62 | 173.7° | 66.8° |
| C15 | N1 | C14 | C1 | 89.9° | 64.8° |
| C15 | N1 | C14 | C13 | 90.6° | 114.8° |
| N1 | C15 | C16 | H151 | 120.0° | 120.0° |
| N1 | C15 | C16 | H152 | 118.0° | 120.0° |
| N1 | C15 | H151 | H152 | 118.2° | 120.0° |
| N1 | C15 | C16 | C17 | 85.8° | 180.0° |
| N1 | C15 | C16 | H161 | 154.2° | 60.0° |
| N1 | C15 | C16 | H162 | 33.4° | 60.0° |
| N1 | C14 | C13 | C4 | 179.9° | 178.3° |
| N1 | C14 | C1 | C13 | 179.5° | 179.6° |
| N1 | C14 | C1 | H1 | 0.0° | 1.3° |
| C14 | N1 | C15 | C16 | 73.0° | 90.0° |
| C14 | N1 | C15 | H151 | 167.0° | 30.0° |
| C14 | N1 | C15 | H152 | 45.0° | 150.0° |
| C3 | C4 | C13 | H4 | 180.0° | 179.9° |
| C3 | C4 | C13 | C14 | 0.6° | 0.8° |
| H3 | C3 | C4 | C13 | 179.6° | 179.9° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| C19 | N2 | C18 | C17 | 122.4° | 124.0° |
| C19 | N2 | C17 | C16 | 118.5° | 170.0° |
| C19 | N2 | C17 | H171 | 121.5° | 50.0° |
| C19 | N2 | C17 | H172 | 0.5° | 70.0° |
| C19 | N2 | C18 | H181 | 159.0° | 60.0° |
| C19 | N2 | C18 | H182 | 81.0° | 180.0° |
| C19 | N2 | C18 | H183 | 39.0° | 60.0° |
| N2 | C19 | H191 | H192 | 120.0° | 120.0° |
| N2 | C19 | H191 | H193 | 120.0° | 120.0° |
| N2 | C19 | H192 | H193 | 120.0° | 120.0° |
| C18 | N2 | C17 | C16 | 119.2° | 66.0° |
| C18 | N2 | C17 | H171 | 0.8° | 173.9° |
| C18 | N2 | C17 | H172 | 122.8° | 54.0° |
| N2 | C18 | H181 | H182 | 120.0° | 120.0° |
| N2 | C18 | H181 | H183 | 120.0° | 120.0° |
| N2 | C18 | H182 | H183 | 120.0° | 119.9° |
| C18 | N2 | C19 | H191 | 75.2° | 64.0° |
| C18 | N2 | C19 | H192 | 44.8° | 176.0° |
| C18 | N2 | C19 | H193 | 164.8° | 56.0° |
| N2 | C17 | C16 | C15 | 95.2° | 180.0° |
| N2 | C17 | C16 | H171 | 120.0° | 120.0° |
| N2 | C17 | C16 | H172 | 118.0° | 120.0° |
| N2 | C17 | C16 | H161 | 24.8° | 60.0° |
| N2 | C17 | C16 | H162 | 145.6° | 60.0° |
| N2 | C17 | H171 | H172 | 118.1° | 120.0° |
| C17 | N2 | C18 | H181 | 36.5° | 176.1° |
| C17 | N2 | C18 | H182 | 156.5° | 56.0° |
| C17 | N2 | C18 | H183 | 83.4° | 63.9° |
| C17 | N2 | C19 | H191 | 48.7° | 60.0° |
| C17 | N2 | C19 | H192 | 168.7° | 60.0° |
| C17 | N2 | C19 | H193 | 71.3° | 180.0° |
| C4 | C13 | C14 | C1 | 0.6° | 1.3° |
| C4 | C13 | C5 | H52 | 1.7° | 11.0° |
| H4 | C4 | C13 | C14 | 179.4° | 179.2° |
| H1 | C1 | C14 | C13 | 179.5° | 179.1° |
| C14 | C13 | C5 | H52 | 178.9° | 169.4° |
| C16 | C15 | H151 | H152 | 118.1° | 120.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 119.2° | 120.0° |
| C15 | C16 | H161 | H162 | 119.2° | 120.1° |
| C15 | C16 | C17 | H171 | 24.8° | 60.0° |
| C15 | C16 | C17 | H172 | 146.8° | 60.0° |
| H151 | C15 | C16 | C17 | 34.2° | 60.0° |
| H151 | C15 | C16 | H161 | 85.8° | 180.0° |
| H151 | C15 | C16 | H162 | 153.4° | 60.0° |
| H152 | C15 | C16 | C17 | 156.2° | 60.0° |
| H152 | C15 | C16 | H161 | 36.2° | 60.0° |
| H152 | C15 | C16 | H162 | 84.6° | 179.9° |
| C17 | C16 | H161 | H162 | 119.2° | 119.9° |
| C16 | C17 | H171 | H172 | 118.1° | 120.0° |
| H161 | C16 | C17 | H171 | 144.8° | 60.0° |
| H161 | C16 | C17 | H172 | 93.2° | 180.0° |
| H162 | C16 | C17 | H171 | 94.4° | 180.0° |
| H162 | C16 | C17 | H172 | 27.6° | 60.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H52 | C5 | C6 | H62 | 49.7° | 51.8° |
