XRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.41Å | Aromatic |
| N7 | C8 | sing | 1.37Å | 1.41Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.51Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | doub | 1.21Å | 1.24Å | |
| C12 | N14 | sing | 1.35Å | 1.39Å | |
| N14 | C15 | sing | 1.46Å | 1.48Å | |
| C16 | N17 | sing | 1.47Å | 1.45Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | BR25 | sing | 1.89Å | 1.92Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.08Å | 1.08Å | |
| C21 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H46 | sing | 1.08Å | 1.08Å | |
| C24 | H47 | sing | 1.08Å | 1.08Å | |
| C1 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| N14 | H35 | sing | 0.97Å | 1.00Å | |
| N17 | H41 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 122.5° | 120.5° |
| C1 | C2 | C3 | 120.4° | 120.7° |
| C2 | C1 | H26 | 118.7° | 119.7° |
| C1 | C2 | H27 | 119.8° | 119.7° |
| C1 | C4 | C5 | 118.4° | 119.8° |
| C4 | C1 | H26 | 118.8° | 119.7° |
| C1 | C4 | H29 | 120.8° | 120.2° |
| C2 | C3 | C6 | 117.3° | 119.8° |
| C3 | C2 | H27 | 119.8° | 119.6° |
| C2 | C3 | H28 | 121.3° | 120.1° |
| C3 | C6 | C5 | 123.2° | 119.3° |
| C3 | C6 | N7 | 129.1° | 133.5° |
| C6 | C3 | H28 | 121.4° | 120.1° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | C9 | 135.0° | 134.0° |
| C5 | C4 | H29 | 120.8° | 120.1° |
| C6 | C5 | C9 | 106.7° | 106.1° |
| C5 | C6 | N7 | 107.7° | 107.1° |
| C5 | C9 | C8 | 108.6° | 107.0° |
| C5 | C9 | C16 | 125.2° | 126.5° |
| C6 | N7 | C8 | 108.7° | 109.8° |
| C6 | N7 | C10 | 126.0° | 125.1° |
| C8 | N7 | C10 | 125.2° | 125.1° |
| N7 | C8 | C9 | 108.2° | 110.0° |
| N7 | C8 | H30 | 125.9° | 125.0° |
| N7 | C10 | C11 | 112.8° | 109.5° |
| N7 | C10 | H31 | 108.6° | 109.5° |
| N7 | C10 | H32 | 108.6° | 109.5° |
| C8 | C9 | C16 | 126.2° | 126.5° |
| C9 | C8 | H30 | 125.9° | 125.0° |
| C9 | C16 | N17 | 110.0° | 109.5° |
| C9 | C16 | H39 | 109.3° | 109.5° |
| C9 | C16 | H40 | 109.4° | 109.4° |
| C10 | C11 | C12 | 106.6° | 109.5° |
| C11 | C10 | H31 | 108.6° | 109.5° |
| C11 | C10 | H32 | 108.6° | 109.5° |
| C10 | C11 | H34 | 110.2° | 109.5° |
| C10 | C11 | H33 | 110.2° | 109.4° |
| C11 | C12 | O13 | 123.1° | 120.0° |
| C11 | C12 | N14 | 116.8° | 120.0° |
| C12 | C11 | H34 | 110.2° | 109.5° |
| C12 | C11 | H33 | 110.2° | 109.5° |
| O13 | C12 | N14 | 120.0° | 120.0° |
| C12 | N14 | C15 | 119.7° | 120.0° |
| C12 | N14 | H35 | 120.2° | 120.0° |
| N14 | C15 | H38 | 109.5° | 109.5° |
| N14 | C15 | H36 | 109.5° | 109.5° |
| N14 | C15 | H37 | 109.5° | 109.5° |
| C15 | N14 | H35 | 120.1° | 120.0° |
| C16 | N17 | C18 | 108.5° | 111.0° |
| N17 | C16 | H39 | 109.3° | 109.5° |
| N17 | C16 | H40 | 109.3° | 109.5° |
| C16 | N17 | H41 | 109.7° | 111.0° |
| N17 | C18 | C19 | 112.3° | 109.5° |
| N17 | C18 | H43 | 108.7° | 109.5° |
| N17 | C18 | H42 | 108.8° | 109.5° |
| C18 | N17 | H41 | 109.7° | 111.0° |
| C18 | C19 | C20 | 117.3° | 120.0° |
| C18 | C19 | C24 | 122.6° | 120.0° |
| C19 | C18 | H43 | 108.8° | 109.5° |
| C19 | C18 | H42 | 108.7° | 109.5° |
| C20 | C19 | C24 | 120.2° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H44 | 120.0° | 120.0° |
| C19 | C24 | C23 | 120.2° | 120.0° |
| C19 | C24 | H47 | 119.9° | 120.0° |
| C20 | C21 | C22 | 118.4° | 120.0° |
| C21 | C20 | H44 | 120.0° | 120.0° |
| C20 | C21 | H45 | 120.8° | 120.0° |
| C21 | C22 | C23 | 124.2° | 120.0° |
| C21 | C22 | BR25 | 116.7° | 120.0° |
| C22 | C21 | H45 | 120.8° | 120.0° |
| C23 | C22 | BR25 | 119.1° | 120.0° |
| C22 | C23 | C24 | 117.1° | 120.0° |
| C22 | C23 | H46 | 121.4° | 120.0° |
| C24 | C23 | H46 | 121.4° | 120.0° |
| C23 | C24 | H47 | 119.9° | 120.0° |
| H31 | C10 | H32 | 109.5° | 109.4° |
| H34 | C11 | H33 | 109.5° | 109.4° |
| H38 | C15 | H36 | 109.4° | 109.4° |
| H38 | C15 | H37 | 109.5° | 109.5° |
| H36 | C15 | H37 | 109.4° | 109.4° |
| H39 | C16 | H40 | 109.5° | 109.5° |
| H43 | C18 | H42 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H26 | 180.0° | 179.8° |
| C1 | C2 | C3 | H27 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.3° | 0.1° |
| C2 | C1 | C4 | C5 | 1.0° | 0.1° |
| C1 | C2 | C3 | H28 | 179.7° | 180.0° |
| C2 | C1 | C4 | H29 | 179.0° | 179.9° |
| C4 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C4 | C5 | H29 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.4° | 0.1° |
| C1 | C4 | C5 | C9 | 179.7° | 180.0° |
| C4 | C1 | C2 | H27 | 179.0° | 180.0° |
| C2 | C3 | C6 | H28 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.4° | 0.0° |
| C2 | C3 | C6 | N7 | 179.9° | 180.0° |
| C3 | C2 | C1 | H26 | 179.0° | 179.7° |
| C3 | C6 | C5 | C4 | 0.3° | 0.0° |
| C3 | C6 | C5 | N7 | 179.8° | 179.9° |
| C3 | C6 | C5 | C9 | 179.7° | 180.0° |
| C3 | C6 | N7 | C8 | 179.3° | 180.0° |
| C3 | C6 | N7 | C10 | 1.7° | 0.1° |
| C6 | C3 | C2 | H27 | 179.8° | 180.0° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C9 | C8 | 179.7° | 180.0° |
| C4 | C5 | C9 | C16 | 2.5° | 0.1° |
| C5 | C4 | C1 | H26 | 179.0° | 179.7° |
| C5 | C6 | N7 | C8 | 0.5° | 0.1° |
| C5 | C6 | N7 | C10 | 178.0° | 180.0° |
| C6 | C5 | C9 | C8 | 0.3° | 0.0° |
| C6 | C5 | C9 | C16 | 177.5° | 180.0° |
| C5 | C6 | C3 | H28 | 179.6° | 180.0° |
| C6 | C5 | C4 | H29 | 179.6° | 179.9° |
| C9 | C5 | C6 | N7 | 0.1° | 0.1° |
| C5 | C9 | C8 | N7 | 0.6° | 0.0° |
| C5 | C9 | C8 | C16 | 177.8° | 180.0° |
| C5 | C9 | C16 | N17 | 147.1° | 80.0° |
| C5 | C9 | C16 | H39 | 92.9° | 160.0° |
| C5 | C9 | C16 | H40 | 27.0° | 40.0° |
| C9 | C5 | C4 | H29 | 0.3° | 0.1° |
| C5 | C9 | C8 | H30 | 179.4° | 179.9° |
| C6 | N7 | C8 | C10 | 177.6° | 179.9° |
| C6 | N7 | C8 | C9 | 0.7° | 0.1° |
| C6 | N7 | C10 | C11 | 141.5° | 85.0° |
| C6 | N7 | C10 | H31 | 98.0° | 35.0° |
| C6 | N7 | C10 | H32 | 21.0° | 155.0° |
| N7 | C6 | C3 | H28 | 0.1° | 0.1° |
| C6 | N7 | C8 | H30 | 179.3° | 180.0° |
| N7 | C8 | C9 | H30 | 180.0° | 179.9° |
| N7 | C8 | C9 | C16 | 177.2° | 179.9° |
| C8 | N7 | C10 | C11 | 41.3° | 95.1° |
| C8 | N7 | C10 | H31 | 79.1° | 144.9° |
| C8 | N7 | C10 | H32 | 161.8° | 24.9° |
| C10 | N7 | C8 | C9 | 178.3° | 180.0° |
| N7 | C10 | C11 | H31 | 120.5° | 120.0° |
| N7 | C10 | C11 | H32 | 120.5° | 120.0° |
| N7 | C10 | C11 | C12 | 171.8° | 180.0° |
| N7 | C10 | H31 | H32 | 118.5° | 120.0° |
| N7 | C10 | C11 | H34 | 68.7° | 60.0° |
| N7 | C10 | C11 | H33 | 52.2° | 60.0° |
| C10 | N7 | C8 | H30 | 1.7° | 0.1° |
| C8 | C9 | C16 | N17 | 35.5° | 100.1° |
| C8 | C9 | C16 | H39 | 84.6° | 20.0° |
| C8 | C9 | C16 | H40 | 155.6° | 140.0° |
| C9 | C16 | N17 | H39 | 120.1° | 120.1° |
| C9 | C16 | N17 | H40 | 120.1° | 119.9° |
| C9 | C16 | N17 | C18 | 76.5° | 180.0° |
| C9 | C16 | H39 | H40 | 119.8° | 120.0° |
| C16 | C9 | C8 | H30 | 2.8° | 0.0° |
| C9 | C16 | N17 | H41 | 43.3° | 56.0° |
| C10 | C11 | C12 | H34 | 119.5° | 120.0° |
| C10 | C11 | C12 | H33 | 119.6° | 120.0° |
| C10 | C11 | C12 | O13 | 24.8° | 0.0° |
| C10 | C11 | C12 | N14 | 155.3° | 180.0° |
| C11 | C10 | H31 | H32 | 118.5° | 120.0° |
| C10 | C11 | H34 | H33 | 121.3° | 119.9° |
| C11 | C12 | O13 | N14 | 179.9° | 180.0° |
| C11 | C12 | N14 | C15 | 179.5° | 180.0° |
| C12 | C11 | C10 | H31 | 51.3° | 60.0° |
| C12 | C11 | C10 | H32 | 67.7° | 59.9° |
| C12 | C11 | H34 | H33 | 121.3° | 120.0° |
| C11 | C12 | N14 | H35 | 0.5° | 0.0° |
| O13 | C12 | N14 | C15 | 0.4° | 0.0° |
| O13 | C12 | C11 | H34 | 94.7° | 120.0° |
| O13 | C12 | C11 | H33 | 144.4° | 120.0° |
| O13 | C12 | N14 | H35 | 179.6° | 180.0° |
| C12 | N14 | C15 | H35 | 180.0° | 180.0° |
| N14 | C12 | C11 | H34 | 85.2° | 60.0° |
| N14 | C12 | C11 | H33 | 35.7° | 60.0° |
| C12 | N14 | C15 | H38 | 180.0° | 60.0° |
| C12 | N14 | C15 | H36 | 60.0° | 60.0° |
| C12 | N14 | C15 | H37 | 60.0° | 180.0° |
| N14 | C15 | H38 | H36 | 120.0° | 120.0° |
| N14 | C15 | H38 | H37 | 120.0° | 120.1° |
| N14 | C15 | H36 | H37 | 120.0° | 120.0° |
| C16 | N17 | C18 | H41 | 119.8° | 124.0° |
| C16 | N17 | C18 | C19 | 59.3° | 180.0° |
| N17 | C16 | H39 | H40 | 119.7° | 120.0° |
| C16 | N17 | C18 | H43 | 61.1° | 60.0° |
| C16 | N17 | C18 | H42 | 179.8° | 60.0° |
| N17 | C18 | C19 | H43 | 120.4° | 120.0° |
| N17 | C18 | C19 | H42 | 120.4° | 120.0° |
| N17 | C18 | C19 | C20 | 83.6° | 90.0° |
| N17 | C18 | C19 | C24 | 97.2° | 90.3° |
| C18 | N17 | C16 | H39 | 163.4° | 60.0° |
| C18 | N17 | C16 | H40 | 43.6° | 60.1° |
| N17 | C18 | H43 | H42 | 118.7° | 120.0° |
| C18 | C19 | C20 | C24 | 179.2° | 179.7° |
| C18 | C19 | C20 | C21 | 179.5° | 180.0° |
| C18 | C19 | C24 | C23 | 178.8° | 179.7° |
| C19 | C18 | H43 | H42 | 118.7° | 120.0° |
| C18 | C19 | C20 | H44 | 0.5° | 0.1° |
| C18 | C19 | C24 | H47 | 1.2° | 0.1° |
| C19 | C18 | N17 | H41 | 179.2° | 56.0° |
| C19 | C20 | C21 | H44 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.6° |
| C20 | C19 | C18 | H43 | 156.0° | 150.0° |
| C20 | C19 | C18 | H42 | 36.8° | 30.0° |
| C19 | C20 | C21 | H45 | 178.7° | 180.0° |
| C20 | C19 | C24 | H47 | 179.7° | 179.8° |
| C24 | C19 | C20 | C21 | 0.3° | 0.3° |
| C19 | C24 | C23 | C22 | 0.0° | 0.6° |
| C19 | C24 | C23 | H47 | 180.0° | 179.6° |
| C24 | C19 | C18 | H43 | 23.2° | 29.7° |
| C24 | C19 | C18 | H42 | 142.4° | 149.7° |
| C24 | C19 | C20 | H44 | 179.7° | 179.8° |
| C19 | C24 | C23 | H46 | 180.0° | 179.7° |
| C20 | C21 | C22 | H45 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.7° | 0.0° |
| C20 | C21 | C22 | BR25 | 178.7° | 180.0° |
| C21 | C22 | C23 | BR25 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 1.0° | 0.3° |
| C22 | C21 | C20 | H44 | 178.7° | 179.9° |
| C21 | C22 | C23 | H46 | 179.0° | 180.0° |
| C22 | C23 | C24 | H46 | 180.0° | 179.7° |
| C23 | C22 | C21 | H45 | 178.3° | 180.0° |
| C22 | C23 | C24 | H47 | 180.0° | 179.8° |
| BR25 | C22 | C23 | C24 | 179.3° | 179.7° |
| BR25 | C22 | C21 | H45 | 1.3° | 0.0° |
| BR25 | C22 | C23 | H46 | 0.7° | 0.0° |
| H31 | C10 | C11 | H34 | 170.8° | 60.0° |
| H31 | C10 | C11 | H33 | 68.3° | 180.0° |
| H32 | C10 | C11 | H34 | 51.8° | 180.0° |
| H32 | C10 | C11 | H33 | 172.7° | 60.1° |
| H38 | C15 | H36 | H37 | 120.0° | 120.0° |
| H38 | C15 | N14 | H35 | 0.0° | 120.0° |
| H36 | C15 | N14 | H35 | 120.0° | 120.0° |
| H37 | C15 | N14 | H35 | 120.0° | 0.1° |
| H39 | C16 | N17 | H41 | 76.7° | 176.1° |
| H40 | C16 | N17 | H41 | 163.4° | 63.9° |
| H43 | C18 | N17 | H41 | 58.8° | 64.0° |
| H42 | C18 | N17 | H41 | 60.4° | 176.0° |
| H44 | C20 | C21 | H45 | 1.3° | 0.0° |
| H46 | C23 | C24 | H47 | 0.0° | 0.1° |
| H26 | C1 | C2 | H27 | 1.0° | 0.2° |
| H26 | C1 | C4 | H29 | 1.0° | 0.1° |
| H27 | C2 | C3 | H28 | 0.3° | 0.0° |
