IJ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.41Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | N6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.44Å | Aromatic |
| N6 | C7 | sing | 1.36Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.40Å | Aromatic |
| C5 | N9 | doub | 1.33Å | 1.30Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | F12 | sing | 1.40Å | 1.35Å | |
| C11 | F13 | sing | 1.40Å | 1.30Å | |
| C3 | C14 | sing | 1.43Å | 1.49Å | |
| C14 | C15 | trip | 1.17Å | 1.18Å | |
| C15 | C16 | sing | 1.43Å | 1.47Å | |
| C16 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | N20 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.36Å | Aromatic |
| N17 | C21 | sing | 1.46Å | 1.42Å | |
| C19 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.35Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.0° | 120.1° |
| C2 | C1 | C5 | 117.1° | 119.3° |
| C2 | C1 | H28 | 121.4° | 120.4° |
| C1 | C2 | H29 | 119.0° | 120.0° |
| C2 | C3 | N4 | 119.6° | 120.6° |
| C2 | C3 | C14 | 122.2° | 119.7° |
| C3 | C2 | H29 | 119.0° | 119.9° |
| C3 | N4 | N6 | 117.1° | 120.5° |
| N4 | C3 | C14 | 118.2° | 119.7° |
| C1 | C5 | N6 | 118.1° | 119.4° |
| C1 | C5 | N9 | 132.1° | 132.6° |
| C5 | C1 | H28 | 121.5° | 120.3° |
| N4 | N6 | C5 | 126.0° | 120.2° |
| N4 | N6 | C7 | 127.4° | 132.8° |
| C5 | N6 | C7 | 106.6° | 107.0° |
| N6 | C5 | N9 | 109.7° | 108.1° |
| N6 | C7 | C8 | 107.9° | 107.2° |
| N6 | C7 | C10 | 119.8° | 126.4° |
| C7 | C8 | N9 | 108.4° | 108.6° |
| C8 | C7 | C10 | 132.3° | 126.4° |
| C7 | C8 | C11 | 131.0° | 125.7° |
| C5 | N9 | C8 | 107.3° | 109.1° |
| N9 | C8 | C11 | 120.5° | 125.7° |
| C7 | C10 | H31 | 109.5° | 109.5° |
| C7 | C10 | H30 | 109.5° | 109.5° |
| C7 | C10 | H32 | 109.5° | 109.4° |
| C8 | C11 | F12 | 109.3° | 109.4° |
| C8 | C11 | F13 | 103.3° | 109.5° |
| C8 | C11 | H33 | 108.3° | 109.5° |
| F12 | C11 | F13 | 113.7° | 109.5° |
| F12 | C11 | H33 | 110.5° | 109.4° |
| F13 | C11 | H33 | 111.4° | 109.5° |
| C3 | C14 | C15 | 174.1° | 179.9° |
| C14 | C15 | C16 | 175.6° | 180.0° |
| C15 | C16 | N17 | 123.5° | 125.8° |
| C15 | C16 | N20 | 126.0° | 125.7° |
| C16 | N17 | C18 | 106.8° | 107.2° |
| N17 | C16 | N20 | 110.4° | 108.5° |
| C16 | N17 | C21 | 122.6° | 126.4° |
| N17 | C18 | C19 | 107.8° | 107.0° |
| C18 | N17 | C21 | 130.6° | 126.4° |
| N17 | C18 | H34 | 126.1° | 126.5° |
| C18 | C19 | N20 | 107.8° | 108.2° |
| C18 | C19 | C22 | 128.8° | 125.9° |
| C19 | C18 | H34 | 126.1° | 126.5° |
| C16 | N20 | C19 | 107.2° | 109.1° |
| N20 | C19 | C22 | 123.2° | 125.9° |
| N17 | C21 | H35 | 109.5° | 109.4° |
| N17 | C21 | H36 | 109.5° | 109.5° |
| N17 | C21 | H37 | 109.5° | 109.5° |
| C19 | C22 | C23 | 120.4° | 120.1° |
| C19 | C22 | C27 | 120.8° | 120.1° |
| C22 | C23 | C24 | 119.8° | 119.9° |
| C23 | C22 | C27 | 118.7° | 119.8° |
| C22 | C23 | H38 | 120.1° | 120.1° |
| C23 | C24 | C25 | 120.8° | 120.1° |
| C24 | C23 | H38 | 120.1° | 120.0° |
| C23 | C24 | H39 | 119.6° | 120.0° |
| C24 | C25 | C26 | 118.4° | 120.3° |
| C25 | C24 | H39 | 119.6° | 119.9° |
| C24 | C25 | H40 | 120.8° | 119.9° |
| C25 | C26 | C27 | 120.4° | 120.1° |
| C26 | C25 | H40 | 120.8° | 119.8° |
| C25 | C26 | H41 | 119.8° | 120.0° |
| C22 | C27 | C26 | 121.8° | 119.9° |
| C22 | C27 | H42 | 119.1° | 120.1° |
| C27 | C26 | H41 | 119.8° | 119.9° |
| C26 | C27 | H42 | 119.1° | 120.1° |
| H31 | C10 | H30 | 109.5° | 109.4° |
| H31 | C10 | H32 | 109.4° | 109.5° |
| H30 | C10 | H32 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.5° |
| H35 | C21 | H37 | 109.5° | 109.5° |
| H36 | C21 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H29 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 1.8° | 0.0° |
| C2 | C1 | C5 | H28 | 180.0° | 179.7° |
| C2 | C1 | C5 | N6 | 0.8° | 0.0° |
| C2 | C1 | C5 | N9 | 176.5° | 180.0° |
| C1 | C2 | C3 | C14 | 179.7° | 180.0° |
| C2 | C3 | N4 | C14 | 178.5° | 180.0° |
| C3 | C2 | C1 | C5 | 2.0° | 0.0° |
| C2 | C3 | N4 | N6 | 0.4° | 0.0° |
| C2 | C3 | C14 | C15 | 19.8° | 68.1° |
| C3 | C2 | C1 | H28 | 178.0° | 179.7° |
| C3 | N4 | N6 | C5 | 0.8° | 0.1° |
| C3 | N4 | N6 | C7 | 178.4° | 179.9° |
| N4 | C3 | C14 | C15 | 161.7° | 111.9° |
| N4 | C3 | C2 | H29 | 178.2° | 180.0° |
| C1 | C5 | N6 | N4 | 0.6° | 0.0° |
| C1 | C5 | N6 | N9 | 177.9° | 180.0° |
| C1 | C5 | N6 | C7 | 178.7° | 180.0° |
| C1 | C5 | N9 | C8 | 178.4° | 180.0° |
| C5 | C1 | C2 | H29 | 178.0° | 180.0° |
| N4 | N6 | C5 | C7 | 179.3° | 180.0° |
| N4 | N6 | C7 | C8 | 178.9° | 180.0° |
| N4 | N6 | C5 | N9 | 178.5° | 180.0° |
| N4 | N6 | C7 | C10 | 0.5° | 0.0° |
| N6 | N4 | C3 | C14 | 178.9° | 179.9° |
| C5 | N6 | C7 | C8 | 0.4° | 0.0° |
| N6 | C5 | N9 | C8 | 0.9° | 0.0° |
| C5 | N6 | C7 | C10 | 179.8° | 180.0° |
| N6 | C5 | C1 | H28 | 179.2° | 179.7° |
| N6 | C7 | C8 | C10 | 179.4° | 180.0° |
| C7 | N6 | C5 | N9 | 0.8° | 0.0° |
| N6 | C7 | C8 | N9 | 0.1° | 0.0° |
| N6 | C7 | C8 | C11 | 179.7° | 180.0° |
| N6 | C7 | C10 | H31 | 89.7° | 90.0° |
| N6 | C7 | C10 | H30 | 150.2° | 150.0° |
| N6 | C7 | C10 | H32 | 30.3° | 30.0° |
| C7 | C8 | N9 | C5 | 0.7° | 0.0° |
| C7 | C8 | N9 | C11 | 179.6° | 180.0° |
| C7 | C8 | C11 | F12 | 19.3° | 150.0° |
| C7 | C8 | C11 | F13 | 102.0° | 30.0° |
| C8 | C7 | C10 | H31 | 89.6° | 90.0° |
| C8 | C7 | C10 | H30 | 30.4° | 30.0° |
| C8 | C7 | C10 | H32 | 150.4° | 150.0° |
| C7 | C8 | C11 | H33 | 139.7° | 90.1° |
| C5 | N9 | C8 | C11 | 179.7° | 180.0° |
| N9 | C5 | C1 | H28 | 3.5° | 0.3° |
| N9 | C8 | C7 | C10 | 179.2° | 180.0° |
| N9 | C8 | C11 | F12 | 161.1° | 30.0° |
| N9 | C8 | C11 | F13 | 77.5° | 150.0° |
| N9 | C8 | C11 | H33 | 40.7° | 90.0° |
| C10 | C7 | C8 | C11 | 0.4° | 0.0° |
| C7 | C10 | H31 | H30 | 120.0° | 120.0° |
| C7 | C10 | H31 | H32 | 120.0° | 120.0° |
| C7 | C10 | H30 | H32 | 120.0° | 120.0° |
| C8 | C11 | F12 | F13 | 114.8° | 120.0° |
| C8 | C11 | F12 | H33 | 119.0° | 119.9° |
| C8 | C11 | F13 | H33 | 116.0° | 120.0° |
| F12 | C11 | F13 | H33 | 125.7° | 120.0° |
| C3 | C14 | C15 | C16 | 2.0° | 131.5° |
| C14 | C3 | C2 | H29 | 0.3° | 0.1° |
| C14 | C15 | C16 | N17 | 62.7° | 19.5° |
| C14 | C15 | C16 | N20 | 113.1° | 160.1° |
| C15 | C16 | N17 | N20 | 176.4° | 179.7° |
| C15 | C16 | N17 | C18 | 175.9° | 180.0° |
| C15 | C16 | N20 | C19 | 177.7° | 180.0° |
| C15 | C16 | N17 | C21 | 3.3° | 0.1° |
| C16 | N17 | C18 | C21 | 179.0° | 180.0° |
| C16 | N17 | C18 | C19 | 2.2° | 0.1° |
| N17 | C16 | N20 | C19 | 1.4° | 0.3° |
| C16 | N17 | C18 | H34 | 177.8° | 179.8° |
| C16 | N17 | C21 | H35 | 180.0° | 90.0° |
| C16 | N17 | C21 | H36 | 60.0° | 150.0° |
| C16 | N17 | C21 | H37 | 60.0° | 30.0° |
| N17 | C18 | C19 | H34 | 180.0° | 179.9° |
| C18 | N17 | C16 | N20 | 0.5° | 0.3° |
| N17 | C18 | C19 | N20 | 3.1° | 0.0° |
| N17 | C18 | C19 | C22 | 178.9° | 180.0° |
| C18 | N17 | C21 | H35 | 1.1° | 90.0° |
| C18 | N17 | C21 | H36 | 118.9° | 30.0° |
| C18 | N17 | C21 | H37 | 121.1° | 150.0° |
| C18 | C19 | N20 | C16 | 2.7° | 0.2° |
| C18 | C19 | N20 | C22 | 176.1° | 180.0° |
| C19 | C18 | N17 | C21 | 178.8° | 179.9° |
| C18 | C19 | C22 | C23 | 3.8° | 180.0° |
| C18 | C19 | C22 | C27 | 172.7° | 0.3° |
| N20 | C16 | N17 | C21 | 179.7° | 179.8° |
| C16 | N20 | C19 | C22 | 178.8° | 179.8° |
| N20 | C19 | C22 | C23 | 179.1° | 0.0° |
| N20 | C19 | C22 | C27 | 2.5° | 179.7° |
| N20 | C19 | C18 | H34 | 176.9° | 179.9° |
| C21 | N17 | C18 | H34 | 1.3° | 0.2° |
| N17 | C21 | H35 | H36 | 120.0° | 120.0° |
| N17 | C21 | H35 | H37 | 120.0° | 120.0° |
| N17 | C21 | H36 | H37 | 120.0° | 120.0° |
| C19 | C22 | C23 | C27 | 176.6° | 179.8° |
| C19 | C22 | C23 | C24 | 178.7° | 180.0° |
| C19 | C22 | C27 | C26 | 176.5° | 179.7° |
| C22 | C19 | C18 | H34 | 1.1° | 0.1° |
| C19 | C22 | C23 | H38 | 1.3° | 0.0° |
| C19 | C22 | C27 | H42 | 3.5° | 0.0° |
| C22 | C23 | C24 | H38 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.8° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.6° |
| C22 | C23 | C24 | H39 | 177.2° | 180.0° |
| C23 | C22 | C27 | H42 | 179.9° | 179.7° |
| C23 | C24 | C25 | H39 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.4° | 0.0° |
| C24 | C23 | C22 | C27 | 2.1° | 0.3° |
| C23 | C24 | C25 | H40 | 178.6° | 180.0° |
| C24 | C25 | C26 | H40 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.3° |
| C25 | C24 | C23 | H38 | 177.2° | 180.0° |
| C24 | C25 | C26 | H41 | 179.2° | 180.0° |
| C25 | C26 | C27 | C22 | 1.5° | 0.6° |
| C25 | C26 | C27 | H41 | 180.0° | 179.6° |
| C26 | C25 | C24 | H39 | 178.6° | 180.0° |
| C25 | C26 | C27 | H42 | 178.5° | 179.7° |
| C22 | C27 | C26 | H42 | 180.0° | 179.7° |
| C27 | C22 | C23 | H38 | 177.9° | 179.7° |
| C22 | C27 | C26 | H41 | 178.5° | 179.7° |
| C27 | C26 | C25 | H40 | 179.2° | 179.7° |
| H31 | C10 | H30 | H32 | 120.0° | 120.0° |
| H35 | C21 | H36 | H37 | 120.0° | 120.0° |
| H38 | C23 | C24 | H39 | 2.8° | 0.0° |
| H39 | C24 | C25 | H40 | 1.4° | 0.0° |
| H40 | C25 | C26 | H41 | 0.8° | 0.0° |
| H41 | C26 | C27 | H42 | 1.6° | 0.1° |
| H28 | C1 | C2 | H29 | 2.0° | 0.2° |
