0TX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N2 | C10 | sing | 1.46Å | 1.46Å | |
| N2 | C3 | sing | 1.39Å | 1.45Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | CL | sing | 1.74Å | 1.75Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.49Å | |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N1 | doub | 1.34Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C10 | C11 | 111.9° | 109.4° |
| C18 | C10 | N2 | 107.5° | 109.5° |
| C18 | C10 | H101 | 108.7° | 109.5° |
| C10 | C18 | H182 | 109.5° | 109.5° |
| C10 | C18 | H181 | 109.5° | 109.5° |
| C10 | C18 | H183 | 109.5° | 109.5° |
| C10 | C11 | C12 | 110.0° | 109.4° |
| C11 | C10 | N2 | 111.3° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.4° |
| C10 | C11 | H112 | 109.3° | 109.5° |
| C10 | C11 | H111 | 109.3° | 109.5° |
| C11 | C12 | C13 | 110.2° | 109.4° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| C12 | C11 | H111 | 109.3° | 109.5° |
| C11 | C12 | H121 | 109.3° | 109.5° |
| C11 | C12 | H122 | 109.3° | 109.5° |
| C10 | N2 | C3 | 122.4° | 120.0° |
| C10 | N2 | HN21 | 106.2° | 120.0° |
| N2 | C10 | H101 | 109.1° | 109.5° |
| N2 | C3 | C4 | 120.0° | 121.0° |
| N2 | C3 | C2 | 122.3° | 121.0° |
| C3 | N2 | HN21 | 106.2° | 120.0° |
| C6 | C5 | C4 | 119.9° | 119.6° |
| C5 | C6 | C7 | 120.6° | 120.8° |
| C6 | C5 | H51 | 120.0° | 120.2° |
| C5 | C6 | H61 | 119.7° | 119.6° |
| C5 | C4 | C3 | 122.8° | 121.4° |
| C5 | C4 | C9 | 118.7° | 119.7° |
| C4 | C5 | H51 | 120.1° | 120.1° |
| C6 | C7 | CL | 123.5° | 119.5° |
| C6 | C7 | C8 | 119.0° | 121.0° |
| C7 | C6 | H61 | 119.7° | 119.6° |
| C4 | C3 | C2 | 117.8° | 117.9° |
| C3 | C4 | C9 | 118.5° | 118.9° |
| C3 | C2 | C1 | 119.8° | 119.7° |
| C3 | C2 | H21 | 120.1° | 120.2° |
| C15 | C14 | N3 | 111.0° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.4° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.4° |
| C12 | C13 | N3 | 111.2° | 109.4° |
| C13 | C12 | H121 | 109.3° | 109.5° |
| C13 | C12 | H122 | 109.3° | 109.4° |
| C12 | C13 | H132 | 109.0° | 109.5° |
| C12 | C13 | H131 | 109.0° | 109.4° |
| C4 | C9 | C8 | 118.9° | 119.1° |
| C4 | C9 | N1 | 120.6° | 120.0° |
| C14 | N3 | C13 | 110.2° | 111.0° |
| C14 | N3 | C16 | 110.7° | 111.0° |
| N3 | C14 | H142 | 109.1° | 109.5° |
| N3 | C14 | H141 | 109.1° | 109.5° |
| C2 | C1 | N1 | 121.7° | 121.9° |
| C2 | C1 | H11 | 119.1° | 119.1° |
| C1 | C2 | H21 | 120.1° | 120.2° |
| CL | C7 | C8 | 117.6° | 119.5° |
| C7 | C8 | C9 | 122.9° | 119.7° |
| C7 | C8 | H81 | 118.6° | 120.1° |
| C13 | N3 | C16 | 114.2° | 111.0° |
| N3 | C13 | H132 | 109.0° | 109.5° |
| N3 | C13 | H131 | 109.0° | 109.5° |
| C8 | C9 | N1 | 120.6° | 120.9° |
| C9 | C8 | H81 | 118.6° | 120.1° |
| C9 | N1 | C1 | 121.7° | 121.7° |
| N1 | C1 | H11 | 119.1° | 119.1° |
| N3 | C16 | C17 | 111.8° | 109.5° |
| N3 | C16 | H162 | 108.9° | 109.5° |
| N3 | C16 | H161 | 108.9° | 109.5° |
| C17 | C16 | H162 | 108.9° | 109.4° |
| C17 | C16 | H161 | 108.9° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.4° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C10 | C11 | N2 | 120.3° | 120.0° |
| C18 | C10 | C11 | H101 | 119.8° | 120.0° |
| C18 | C10 | C11 | C12 | 171.4° | 175.0° |
| C18 | C10 | N2 | H101 | 117.8° | 120.0° |
| C18 | C10 | N2 | C3 | 91.7° | 85.0° |
| C18 | C10 | N2 | HN21 | 146.5° | 95.0° |
| C18 | C10 | C11 | H112 | 68.5° | 55.0° |
| C18 | C10 | C11 | H111 | 51.4° | 65.0° |
| C10 | C18 | H182 | H181 | 120.0° | 120.0° |
| C10 | C18 | H182 | H183 | 120.0° | 120.1° |
| C10 | C18 | H181 | H183 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 120.1° | 120.0° |
| C10 | C11 | C12 | H111 | 120.1° | 120.0° |
| C11 | C10 | N2 | H101 | 119.4° | 120.0° |
| C11 | C10 | N2 | C3 | 145.4° | 155.0° |
| C10 | C11 | C12 | C13 | 138.4° | 180.0° |
| C11 | C10 | N2 | HN21 | 23.6° | 25.0° |
| C10 | C11 | H112 | H111 | 119.8° | 120.0° |
| C10 | C11 | C12 | H121 | 101.4° | 60.0° |
| C10 | C11 | C12 | H122 | 18.3° | 60.1° |
| C11 | C10 | C18 | H182 | 180.0° | 60.0° |
| C11 | C10 | C18 | H181 | 60.0° | 180.0° |
| C11 | C10 | C18 | H183 | 60.0° | 60.0° |
| C12 | C11 | C10 | N2 | 51.1° | 65.0° |
| C11 | C12 | C13 | H121 | 120.1° | 120.0° |
| C11 | C12 | C13 | H122 | 120.1° | 119.9° |
| C11 | C12 | C13 | N3 | 162.5° | 180.0° |
| C12 | C11 | C10 | H101 | 68.8° | 55.0° |
| C12 | C11 | H112 | H111 | 119.8° | 120.0° |
| C11 | C12 | H121 | H122 | 119.6° | 120.0° |
| C11 | C12 | C13 | H132 | 77.2° | 60.0° |
| C11 | C12 | C13 | H131 | 42.3° | 60.0° |
| C10 | N2 | C3 | HN21 | 121.8° | 180.0° |
| C10 | N2 | C3 | C4 | 161.5° | 180.0° |
| C10 | N2 | C3 | C2 | 18.1° | 0.0° |
| N2 | C10 | C11 | H112 | 171.2° | 175.0° |
| N2 | C10 | C11 | H111 | 68.9° | 55.0° |
| N2 | C10 | C18 | H182 | 57.6° | 180.0° |
| N2 | C10 | C18 | H181 | 62.4° | 60.0° |
| N2 | C10 | C18 | H183 | 177.5° | 60.0° |
| N2 | C3 | C4 | C5 | 0.8° | 0.0° |
| N2 | C3 | C4 | C2 | 179.7° | 180.0° |
| N2 | C3 | C4 | C9 | 179.4° | 180.0° |
| N2 | C3 | C2 | C1 | 179.0° | 180.0° |
| N2 | C3 | C2 | H21 | 1.1° | 0.0° |
| C3 | N2 | C10 | H101 | 26.0° | 35.0° |
| C6 | C5 | C4 | H51 | 180.0° | 180.0° |
| C5 | C6 | C7 | H61 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 1.3° | 0.0° |
| C5 | C6 | C7 | CL | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C3 | C9 | 178.6° | 180.0° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C5 | C4 | C9 | C8 | 0.9° | 0.0° |
| C5 | C4 | C9 | N1 | 179.2° | 180.0° |
| C4 | C5 | C6 | H61 | 179.5° | 180.0° |
| C6 | C7 | CL | C8 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C6 | C5 | H51 | 179.5° | 180.0° |
| C6 | C7 | C8 | H81 | 178.7° | 179.9° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | C9 | C8 | 179.5° | 180.0° |
| C3 | C4 | C9 | N1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H21 | 178.6° | 180.0° |
| C3 | C4 | C5 | H51 | 0.1° | 0.0° |
| C4 | C3 | N2 | HN21 | 39.7° | 0.0° |
| C2 | C3 | C4 | C9 | 1.0° | 0.1° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 1.5° | 0.0° |
| C3 | C2 | C1 | H11 | 178.5° | 180.0° |
| C2 | C3 | N2 | HN21 | 139.9° | 180.0° |
| C15 | C14 | N3 | H142 | 120.2° | 120.0° |
| C15 | C14 | N3 | H141 | 120.2° | 119.9° |
| C15 | C14 | N3 | C13 | 82.1° | 76.0° |
| C15 | C14 | N3 | C16 | 150.6° | 160.0° |
| C15 | C14 | H142 | H141 | 119.3° | 119.9° |
| C14 | C15 | H151 | H153 | 120.0° | 120.1° |
| C14 | C15 | H151 | H152 | 120.1° | 120.0° |
| C14 | C15 | H153 | H152 | 120.0° | 120.0° |
| C12 | C13 | N3 | C14 | 82.3° | 170.0° |
| C12 | C13 | N3 | H132 | 120.3° | 120.0° |
| C12 | C13 | N3 | H131 | 120.3° | 119.9° |
| C12 | C13 | N3 | C16 | 42.9° | 66.0° |
| C13 | C12 | C11 | H112 | 18.4° | 60.0° |
| C13 | C12 | C11 | H111 | 101.5° | 60.0° |
| C13 | C12 | H121 | H122 | 119.6° | 120.0° |
| C12 | C13 | H132 | H131 | 119.2° | 120.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C4 | C9 | C8 | N1 | 179.9° | 180.0° |
| C4 | C9 | N1 | C1 | 0.6° | 0.0° |
| C9 | C4 | C5 | H51 | 178.7° | 180.0° |
| C4 | C9 | C8 | H81 | 179.6° | 179.9° |
| C14 | N3 | C13 | C16 | 125.3° | 124.0° |
| C14 | N3 | C16 | C17 | 171.4° | 71.2° |
| C14 | N3 | C13 | H132 | 157.4° | 50.0° |
| C14 | N3 | C13 | H131 | 37.9° | 70.0° |
| N3 | C14 | H142 | H141 | 119.3° | 120.1° |
| N3 | C14 | C15 | H151 | 180.0° | 172.7° |
| N3 | C14 | C15 | H153 | 60.0° | 52.6° |
| N3 | C14 | C15 | H152 | 60.0° | 67.3° |
| C14 | N3 | C16 | H162 | 51.0° | 48.8° |
| C14 | N3 | C16 | H161 | 68.3° | 168.7° |
| C2 | C1 | N1 | C9 | 1.1° | 0.0° |
| C2 | C1 | N1 | H11 | 180.0° | 180.0° |
| CL | C7 | C8 | C9 | 179.0° | 180.0° |
| CL | C7 | C6 | H61 | 0.5° | 0.0° |
| CL | C7 | C8 | H81 | 1.1° | 0.1° |
| C7 | C8 | C9 | H81 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 179.5° | 180.0° |
| C8 | C7 | C6 | H61 | 179.2° | 179.9° |
| C13 | N3 | C16 | C17 | 63.6° | 164.8° |
| N3 | C13 | C12 | H121 | 42.4° | 60.0° |
| N3 | C13 | C12 | H122 | 77.4° | 60.1° |
| N3 | C13 | H132 | H131 | 119.2° | 120.0° |
| C13 | N3 | C14 | H142 | 157.7° | 44.0° |
| C13 | N3 | C14 | H141 | 38.1° | 164.1° |
| C13 | N3 | C16 | H162 | 176.0° | 75.2° |
| C13 | N3 | C16 | H161 | 56.7° | 44.8° |
| C8 | C9 | N1 | C1 | 179.5° | 180.0° |
| C9 | N1 | C1 | H11 | 178.9° | 180.0° |
| N1 | C9 | C8 | H81 | 0.6° | 0.1° |
| N1 | C1 | C2 | H21 | 178.5° | 180.0° |
| N3 | C16 | C17 | H162 | 120.3° | 120.0° |
| N3 | C16 | C17 | H161 | 120.3° | 120.0° |
| C16 | N3 | C13 | H132 | 77.3° | 174.0° |
| C16 | N3 | C13 | H131 | 163.2° | 53.9° |
| C16 | N3 | C14 | H142 | 30.4° | 80.0° |
| C16 | N3 | C14 | H141 | 89.2° | 40.1° |
| N3 | C16 | H162 | H161 | 118.9° | 120.0° |
| N3 | C16 | C17 | H171 | 180.0° | 177.1° |
| N3 | C16 | C17 | H172 | 60.0° | 62.9° |
| N3 | C16 | C17 | H173 | 60.0° | 57.1° |
| C17 | C16 | H162 | H161 | 119.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 119.9° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| H11 | C1 | C2 | H21 | 1.5° | 0.0° |
| H51 | C5 | C6 | H61 | 0.5° | 0.0° |
| HN21 | N2 | C10 | H101 | 95.8° | 145.0° |
| H101 | C10 | C11 | H112 | 51.3° | 65.0° |
| H101 | C10 | C11 | H111 | 171.2° | 175.0° |
| H101 | C10 | C18 | H182 | 60.5° | 60.0° |
| H101 | C10 | C18 | H181 | 179.5° | 60.0° |
| H101 | C10 | C18 | H183 | 59.5° | 180.0° |
| H112 | C11 | C12 | H121 | 138.5° | 180.0° |
| H112 | C11 | C12 | H122 | 101.7° | 60.0° |
| H111 | C11 | C12 | H121 | 18.7° | 60.0° |
| H111 | C11 | C12 | H122 | 138.4° | 179.9° |
| H121 | C12 | C13 | H132 | 162.6° | NaN° |
| H121 | C12 | C13 | H131 | 77.9° | 60.0° |
| H122 | C12 | C13 | H132 | 42.9° | 60.0° |
| H122 | C12 | C13 | H131 | 162.4° | 180.0° |
| H142 | C14 | C15 | H151 | 59.8° | 67.2° |
| H142 | C14 | C15 | H153 | 60.2° | 172.7° |
| H142 | C14 | C15 | H152 | 179.8° | 52.7° |
| H141 | C14 | C15 | H151 | 59.8° | 52.7° |
| H141 | C14 | C15 | H153 | 179.7° | 67.3° |
| H141 | C14 | C15 | H152 | 60.3° | 172.7° |
| H151 | C15 | H153 | H152 | 120.0° | 120.0° |
| H162 | C16 | C17 | H171 | 59.6° | 57.1° |
| H162 | C16 | C17 | H172 | 179.7° | 177.1° |
| H162 | C16 | C17 | H173 | 60.3° | 62.9° |
| H161 | C16 | C17 | H171 | 59.7° | 62.8° |
| H161 | C16 | C17 | H172 | 60.3° | 57.1° |
| H161 | C16 | C17 | H173 | 179.6° | 177.1° |
| H171 | C17 | H172 | H173 | 119.9° | 120.0° |
| H182 | C18 | H181 | H183 | 120.0° | 119.9° |
