JT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.36Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | CL24 | sing | 1.74Å | 1.72Å | |
| C3 | N6 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C23 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | CL25 | sing | 1.73Å | 1.72Å | |
| C5 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.32Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | C22 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | N12 | sing | 1.35Å | 1.39Å | |
| C10 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N14 | sing | 1.38Å | 1.38Å | |
| C11 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N12 | C16 | doub | 1.30Å | 1.31Å | |
| C13 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| N14 | C18 | sing | 1.35Å | 1.34Å | |
| C15 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | sing | 1.47Å | 1.48Å | |
| C17 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O21 | doub | 1.22Å | 1.22Å | |
| C20 | C22 | sing | 1.53Å | 1.52Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| N14 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 117.2° | 119.6° |
| C1 | C2 | C3 | 123.8° | 120.2° |
| C1 | C2 | CL24 | 115.8° | 119.9° |
| C2 | C1 | H26 | 121.4° | 120.2° |
| C1 | C4 | C5 | 122.0° | 119.2° |
| C1 | C4 | CL25 | 120.6° | 120.4° |
| C4 | C1 | H26 | 121.4° | 120.2° |
| C3 | C2 | CL24 | 120.3° | 119.9° |
| C2 | C3 | N6 | 116.9° | 120.6° |
| C2 | C3 | C23 | 124.6° | 119.7° |
| N6 | C3 | C23 | 118.4° | 119.7° |
| C3 | N6 | C5 | 121.9° | 120.6° |
| C3 | N6 | N7 | 126.3° | 133.2° |
| C3 | C23 | H37 | 109.5° | 109.5° |
| C3 | C23 | H38 | 109.5° | 109.5° |
| C3 | C23 | H36 | 109.5° | 109.4° |
| C5 | C4 | CL25 | 117.4° | 120.4° |
| C4 | C5 | N6 | 117.8° | 119.8° |
| C4 | C5 | N9 | 133.8° | 132.9° |
| N6 | C5 | N9 | 108.2° | 107.4° |
| C5 | N6 | N7 | 111.5° | 106.2° |
| C5 | N9 | C8 | 103.7° | 109.7° |
| N6 | N7 | C8 | 100.7° | 107.1° |
| N7 | C8 | N9 | 115.8° | 109.6° |
| N7 | C8 | C22 | 124.2° | 125.2° |
| N9 | C8 | C22 | 119.9° | 125.2° |
| C8 | C22 | C20 | 112.8° | 109.5° |
| C8 | C22 | H34 | 108.7° | 109.5° |
| C8 | C22 | H35 | 108.6° | 109.5° |
| C11 | C10 | N12 | 121.6° | 120.6° |
| C11 | C10 | C13 | 119.1° | 119.3° |
| C10 | C11 | N14 | 118.0° | 120.0° |
| C10 | C11 | C15 | 121.0° | 119.7° |
| N12 | C10 | C13 | 119.3° | 120.1° |
| C10 | N12 | C16 | 117.2° | 121.1° |
| C10 | C13 | C17 | 119.7° | 120.0° |
| C10 | C13 | H27 | 120.1° | 120.0° |
| N14 | C11 | C15 | 121.0° | 120.3° |
| C11 | N14 | C18 | 123.9° | 118.9° |
| C11 | N14 | H28 | 118.0° | 120.5° |
| C11 | C15 | C19 | 118.8° | 119.8° |
| C11 | C15 | H29 | 120.6° | 120.1° |
| N12 | C16 | C20 | 119.3° | 119.9° |
| N12 | C16 | C18 | 124.8° | 120.2° |
| C13 | C17 | C19 | 120.6° | 120.7° |
| C17 | C13 | H27 | 120.1° | 120.0° |
| C13 | C17 | H30 | 119.7° | 119.6° |
| N14 | C18 | C16 | 114.5° | 119.2° |
| N14 | C18 | O21 | 121.5° | 120.4° |
| C18 | N14 | H28 | 118.1° | 120.6° |
| C15 | C19 | C17 | 120.8° | 120.5° |
| C19 | C15 | H29 | 120.6° | 120.1° |
| C15 | C19 | H31 | 119.6° | 119.7° |
| C20 | C16 | C18 | 115.9° | 119.9° |
| C16 | C20 | C22 | 111.6° | 109.5° |
| C16 | C20 | H32 | 108.9° | 109.5° |
| C16 | C20 | H33 | 109.0° | 109.5° |
| C16 | C18 | O21 | 123.9° | 120.4° |
| C19 | C17 | H30 | 119.7° | 119.7° |
| C17 | C19 | H31 | 119.6° | 119.8° |
| C22 | C20 | H32 | 109.0° | 109.4° |
| C22 | C20 | H33 | 109.0° | 109.5° |
| C20 | C22 | H34 | 108.6° | 109.5° |
| C20 | C22 | H35 | 108.6° | 109.5° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| H34 | C22 | H35 | 109.5° | 109.4° |
| H37 | C23 | H38 | 109.4° | 109.5° |
| H37 | C23 | H36 | 109.5° | 109.5° |
| H38 | C23 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H26 | 180.0° | 179.9° |
| C1 | C2 | C3 | CL24 | 179.7° | 179.9° |
| C1 | C2 | C3 | N6 | 1.1° | 0.1° |
| C1 | C2 | C3 | C23 | 177.5° | 179.9° |
| C2 | C1 | C4 | C5 | 0.3° | 0.1° |
| C2 | C1 | C4 | CL25 | 175.6° | 180.0° |
| C4 | C1 | C2 | C3 | 1.9° | 0.1° |
| C4 | C1 | C2 | CL24 | 177.7° | 180.0° |
| C1 | C4 | C5 | CL25 | 176.0° | 179.9° |
| C1 | C4 | C5 | N6 | 4.4° | 0.0° |
| C1 | C4 | C5 | N9 | 179.1° | 179.9° |
| C2 | C3 | N6 | C23 | 176.6° | 180.0° |
| C2 | C3 | N6 | C5 | 6.0° | 0.0° |
| C2 | C3 | N6 | N7 | 179.1° | 180.0° |
| C2 | C3 | C23 | H37 | 88.0° | 0.1° |
| C2 | C3 | C23 | H38 | 152.1° | 119.9° |
| C2 | C3 | C23 | H36 | 32.0° | 120.0° |
| C3 | C2 | C1 | H26 | 178.1° | 179.8° |
| CL24 | C2 | C3 | N6 | 179.3° | 180.0° |
| CL24 | C2 | C3 | C23 | 2.9° | 0.0° |
| CL24 | C2 | C1 | H26 | 2.3° | 0.1° |
| C3 | N6 | C5 | C4 | 7.6° | 0.0° |
| C3 | N6 | C5 | N7 | 174.0° | 180.0° |
| C3 | N6 | C5 | N9 | 176.4° | 180.0° |
| C3 | N6 | N7 | C8 | 175.0° | 180.0° |
| N6 | C3 | C23 | H37 | 88.4° | 180.0° |
| N6 | C3 | C23 | H38 | 31.6° | 60.0° |
| N6 | C3 | C23 | H36 | 151.6° | 60.0° |
| C23 | C3 | N6 | C5 | 177.4° | 180.0° |
| C23 | C3 | N6 | N7 | 4.3° | 0.1° |
| C3 | C23 | H37 | H38 | 120.0° | 120.0° |
| C3 | C23 | H37 | H36 | 120.0° | 119.9° |
| C3 | C23 | H38 | H36 | 120.0° | 120.0° |
| C4 | C5 | N6 | N9 | 176.0° | 180.0° |
| C4 | C5 | N6 | N7 | 178.4° | 180.0° |
| C4 | C5 | N9 | C8 | 177.4° | 180.0° |
| C5 | C4 | C1 | H26 | 179.8° | 179.8° |
| CL25 | C4 | C5 | N6 | 179.7° | 179.9° |
| CL25 | C4 | C5 | N9 | 5.0° | 0.0° |
| CL25 | C4 | C1 | H26 | 4.4° | 0.1° |
| C5 | N6 | N7 | C8 | 1.3° | 0.0° |
| N6 | C5 | N9 | C8 | 2.3° | 0.0° |
| N9 | C5 | N6 | N7 | 2.4° | 0.0° |
| C5 | N9 | C8 | N7 | 1.7° | 0.0° |
| C5 | N9 | C8 | C22 | 178.6° | 180.0° |
| N6 | N7 | C8 | N9 | 0.2° | 0.0° |
| N6 | N7 | C8 | C22 | 177.0° | 180.0° |
| N7 | C8 | N9 | C22 | 177.0° | 180.0° |
| N7 | C8 | C22 | C20 | 72.6° | 90.0° |
| N7 | C8 | C22 | H34 | 47.9° | 30.0° |
| N7 | C8 | C22 | H35 | 166.9° | 150.0° |
| N9 | C8 | C22 | C20 | 110.7° | 90.0° |
| N9 | C8 | C22 | H34 | 128.8° | 150.0° |
| N9 | C8 | C22 | H35 | 9.7° | 30.0° |
| C8 | C22 | C20 | C16 | 177.3° | 180.0° |
| C8 | C22 | C20 | H34 | 120.5° | 120.0° |
| C8 | C22 | C20 | H35 | 120.5° | 120.1° |
| C8 | C22 | C20 | H32 | 62.4° | 60.0° |
| C8 | C22 | C20 | H33 | 57.0° | 60.0° |
| C8 | C22 | H34 | H35 | 118.5° | 120.1° |
| C11 | C10 | N12 | C13 | 178.7° | 179.8° |
| C10 | C11 | N14 | C15 | 179.6° | 180.0° |
| C11 | C10 | N12 | C16 | 1.9° | 0.0° |
| C11 | C10 | C13 | C17 | 0.7° | 0.0° |
| C10 | C11 | N14 | C18 | 1.1° | 0.0° |
| C10 | C11 | C15 | C19 | 1.1° | 0.0° |
| C11 | C10 | C13 | H27 | 179.3° | 179.9° |
| C10 | C11 | C15 | H29 | 178.9° | 180.0° |
| C10 | C11 | N14 | H28 | 178.9° | 180.0° |
| N12 | C10 | C11 | N14 | 1.8° | 0.0° |
| N12 | C10 | C11 | C15 | 178.5° | 180.0° |
| N12 | C10 | C13 | C17 | 179.4° | 179.8° |
| C10 | N12 | C16 | C20 | 179.1° | 180.0° |
| C10 | N12 | C16 | C18 | 1.3° | 0.0° |
| N12 | C10 | C13 | H27 | 0.6° | 0.3° |
| C13 | C10 | C11 | N14 | 179.5° | 179.7° |
| C13 | C10 | C11 | C15 | 0.2° | 0.3° |
| C13 | C10 | N12 | C16 | 179.4° | 179.7° |
| C10 | C13 | C17 | H27 | 180.0° | 179.9° |
| C10 | C13 | C17 | C19 | 0.6° | 0.5° |
| C10 | C13 | C17 | H30 | 179.4° | 179.9° |
| C11 | N14 | C18 | H28 | 180.0° | 180.0° |
| N14 | C11 | C15 | C19 | 178.6° | 180.0° |
| C11 | N14 | C18 | C16 | 0.4° | 0.0° |
| C11 | N14 | C18 | O21 | 178.6° | 179.9° |
| N14 | C11 | C15 | H29 | 1.4° | 0.0° |
| C15 | C11 | N14 | C18 | 179.3° | 180.0° |
| C11 | C15 | C19 | H29 | 180.0° | 180.0° |
| C11 | C15 | C19 | C17 | 1.1° | 0.5° |
| C11 | C15 | C19 | H31 | 178.9° | 180.0° |
| C15 | C11 | N14 | H28 | 0.7° | 0.0° |
| N12 | C16 | C18 | N14 | 0.5° | 0.0° |
| N12 | C16 | C20 | C18 | 179.7° | 180.0° |
| N12 | C16 | C18 | O21 | 178.4° | 179.9° |
| N12 | C16 | C20 | C22 | 58.4° | 0.1° |
| N12 | C16 | C20 | H32 | 61.9° | 120.0° |
| N12 | C16 | C20 | H33 | 178.7° | 120.0° |
| C13 | C17 | C19 | C15 | 0.3° | 0.8° |
| C13 | C17 | C19 | H30 | 180.0° | 179.5° |
| C13 | C17 | C19 | H31 | 179.7° | 179.7° |
| N14 | C18 | C16 | C20 | 179.8° | 180.0° |
| N14 | C18 | C16 | O21 | 179.0° | 179.9° |
| C15 | C19 | C17 | H31 | 180.0° | 179.5° |
| C15 | C19 | C17 | H30 | 179.7° | 179.7° |
| C20 | C16 | C18 | O21 | 1.2° | 0.1° |
| C16 | C20 | C22 | H32 | 120.3° | 120.0° |
| C16 | C20 | C22 | H33 | 120.3° | 120.0° |
| C16 | C20 | H32 | H33 | 119.0° | 120.0° |
| C16 | C20 | C22 | H34 | 62.2° | 60.0° |
| C16 | C20 | C22 | H35 | 56.8° | 59.9° |
| C18 | C16 | C20 | C22 | 121.9° | 179.9° |
| C18 | C16 | C20 | H32 | 117.8° | 60.0° |
| C18 | C16 | C20 | H33 | 1.6° | 60.0° |
| C16 | C18 | N14 | H28 | 179.5° | 180.0° |
| C19 | C17 | C13 | H27 | 179.4° | 179.4° |
| C17 | C19 | C15 | H29 | 178.9° | 179.4° |
| O21 | C18 | N14 | H28 | 1.5° | 0.1° |
| C22 | C20 | H32 | H33 | 119.1° | 120.0° |
| C20 | C22 | H34 | H35 | 118.5° | 119.9° |
| H27 | C13 | C17 | H30 | 0.6° | 0.1° |
| H29 | C15 | C19 | H31 | 1.1° | 0.0° |
| H30 | C17 | C19 | H31 | 0.3° | 0.2° |
| H32 | C20 | C22 | H34 | 58.1° | 179.9° |
| H32 | C20 | C22 | H35 | 177.1° | 60.0° |
| H33 | C20 | C22 | H34 | 177.5° | 60.1° |
| H33 | C20 | C22 | H35 | 63.5° | 180.0° |
| H37 | C23 | H38 | H36 | 120.0° | 120.0° |
