IX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.42Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| C5 | C9 | sing | 1.41Å | 1.35Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.44Å | |
| C1 | N11 | sing | 1.38Å | 1.50Å | |
| N11 | C12 | sing | 1.47Å | 1.32Å | |
| C12 | C13 | sing | 1.53Å | 1.40Å | |
| C13 | O14 | sing | 1.43Å | 1.46Å | |
| O14 | C15 | sing | 1.43Å | 1.54Å | |
| N11 | C16 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.60Å | |
| C3 | O17 | sing | 1.35Å | 1.35Å | |
| O17 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C19 | N20 | sing | 1.35Å | 1.45Å | Aromatic |
| N20 | C21 | sing | 1.37Å | 1.35Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.46Å | Aromatic |
| C19 | N23 | doub | 1.30Å | 1.39Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.33Å | Aromatic |
| N20 | C24 | sing | 1.47Å | 1.47Å | |
| C22 | C25 | sing | 1.48Å | 1.57Å | |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.44Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.35Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.45Å | Aromatic |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H39 | sing | 1.09Å | 1.10Å | |
| C15 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H42 | sing | 1.09Å | 1.10Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H43 | sing | 1.09Å | 1.10Å | |
| C18 | H44 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.08Å | 1.08Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C28 | H51 | sing | 1.08Å | 1.08Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.08Å | 1.08Å | |
| C30 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 119.4° | 121.1° |
| N2 | C1 | C5 | 115.4° | 118.5° |
| N2 | C1 | N11 | 119.9° | 120.8° |
| N2 | C3 | N4 | 126.3° | 122.5° |
| N2 | C3 | O17 | 117.0° | 118.7° |
| C3 | N4 | C6 | 113.1° | 120.7° |
| N4 | C3 | O17 | 116.6° | 118.8° |
| C1 | C5 | C6 | 122.9° | 118.3° |
| C1 | C5 | C9 | 130.9° | 134.7° |
| C5 | C1 | N11 | 124.7° | 120.7° |
| N4 | C6 | C5 | 122.8° | 118.9° |
| N4 | C6 | N7 | 129.3° | 134.6° |
| C5 | C6 | N7 | 107.7° | 106.5° |
| C6 | C5 | C9 | 106.2° | 107.0° |
| C6 | N7 | N8 | 109.7° | 108.3° |
| C6 | N7 | C10 | 126.4° | 125.8° |
| N7 | N8 | C9 | 105.7° | 109.7° |
| N8 | N7 | C10 | 123.9° | 125.9° |
| C5 | C9 | N8 | 110.6° | 108.5° |
| C5 | C9 | H31 | 124.7° | 125.7° |
| N8 | C9 | H31 | 124.7° | 125.8° |
| N7 | C10 | H33 | 109.5° | 109.5° |
| N7 | C10 | H32 | 109.5° | 109.5° |
| N7 | C10 | H34 | 109.5° | 109.5° |
| C1 | N11 | C12 | 126.5° | 111.0° |
| C1 | N11 | C16 | 121.4° | 111.0° |
| N11 | C12 | C13 | 122.9° | 109.3° |
| C12 | N11 | C16 | 104.8° | 110.7° |
| N11 | C12 | H35 | 106.0° | 109.5° |
| N11 | C12 | H36 | 106.0° | 109.5° |
| C12 | C13 | O14 | 120.8° | 109.2° |
| C12 | C13 | H37 | 106.5° | 109.5° |
| C12 | C13 | H38 | 106.6° | 109.5° |
| C13 | C12 | H35 | 106.0° | 109.6° |
| C13 | C12 | H36 | 106.0° | 109.5° |
| C13 | O14 | C15 | 119.4° | 113.7° |
| O14 | C13 | H37 | 106.6° | 109.5° |
| O14 | C13 | H38 | 106.5° | 109.6° |
| O14 | C15 | C16 | 103.5° | 109.2° |
| O14 | C15 | H39 | 111.0° | 109.5° |
| O14 | C15 | H40 | 111.0° | 109.5° |
| N11 | C16 | C15 | 121.8° | 109.3° |
| N11 | C16 | H42 | 106.3° | 109.5° |
| N11 | C16 | H41 | 106.3° | 109.6° |
| C16 | C15 | H39 | 110.9° | 109.5° |
| C16 | C15 | H40 | 111.0° | 109.5° |
| C15 | C16 | H42 | 106.3° | 109.5° |
| C15 | C16 | H41 | 106.3° | 109.5° |
| C3 | O17 | C18 | 119.0° | 117.0° |
| O17 | C18 | C19 | 108.8° | 109.5° |
| O17 | C18 | H43 | 109.6° | 109.5° |
| O17 | C18 | H44 | 109.7° | 109.4° |
| C18 | C19 | N20 | 130.1° | 125.5° |
| C18 | C19 | N23 | 121.1° | 125.5° |
| C19 | C18 | H43 | 109.6° | 109.5° |
| C19 | C18 | H44 | 109.6° | 109.5° |
| C19 | N20 | C21 | 104.8° | 107.5° |
| N20 | C19 | N23 | 108.8° | 109.0° |
| C19 | N20 | C24 | 127.7° | 126.2° |
| N20 | C21 | C22 | 110.1° | 106.7° |
| C21 | N20 | C24 | 127.4° | 126.3° |
| N20 | C21 | H45 | 124.9° | 126.7° |
| C21 | C22 | N23 | 107.0° | 107.7° |
| C21 | C22 | C25 | 132.9° | 126.2° |
| C22 | C21 | H45 | 124.9° | 126.7° |
| C19 | N23 | C22 | 109.2° | 109.2° |
| N23 | C22 | C25 | 119.9° | 126.1° |
| N20 | C24 | H46 | 109.5° | 109.5° |
| N20 | C24 | H47 | 109.4° | 109.4° |
| N20 | C24 | H48 | 109.4° | 109.5° |
| C22 | C25 | C26 | 123.8° | 120.2° |
| C22 | C25 | C30 | 118.3° | 120.1° |
| C25 | C26 | C27 | 119.0° | 119.9° |
| C26 | C25 | C30 | 117.8° | 119.7° |
| C25 | C26 | H49 | 120.5° | 120.1° |
| C26 | C27 | C28 | 122.2° | 120.1° |
| C27 | C26 | H49 | 120.5° | 120.0° |
| C26 | C27 | H50 | 118.9° | 120.0° |
| C27 | C28 | C29 | 119.0° | 120.2° |
| C28 | C27 | H50 | 118.9° | 119.9° |
| C27 | C28 | H51 | 120.5° | 119.9° |
| C28 | C29 | C30 | 119.0° | 120.1° |
| C29 | C28 | H51 | 120.5° | 119.9° |
| C28 | C29 | H52 | 120.5° | 119.9° |
| C25 | C30 | C29 | 122.8° | 119.9° |
| C25 | C30 | H53 | 118.6° | 120.0° |
| C30 | C29 | H52 | 120.5° | 120.0° |
| C29 | C30 | H53 | 118.6° | 120.1° |
| H33 | C10 | H32 | 109.5° | 109.5° |
| H33 | C10 | H34 | 109.5° | 109.4° |
| H32 | C10 | H34 | 109.5° | 109.5° |
| H37 | C13 | H38 | 109.5° | 109.5° |
| H39 | C15 | H40 | 109.5° | 109.6° |
| H42 | C16 | H41 | 109.5° | 109.5° |
| H43 | C18 | H44 | 109.5° | 109.5° |
| H46 | C24 | H47 | 109.5° | 109.4° |
| H46 | C24 | H48 | 109.5° | 109.5° |
| H47 | C24 | H48 | 109.5° | 109.5° |
| H35 | C12 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | N4 | 3.6° | 0.1° |
| N2 | C1 | C5 | N11 | 179.9° | 179.7° |
| N2 | C1 | C5 | C6 | 1.3° | 0.1° |
| N2 | C1 | C5 | C9 | 177.4° | 179.9° |
| N2 | C1 | N11 | C12 | 16.3° | 0.0° |
| N2 | C1 | N11 | C16 | 161.9° | 123.6° |
| C1 | N2 | C3 | O17 | 179.8° | 180.0° |
| N2 | C3 | N4 | O17 | 176.7° | 180.0° |
| C3 | N2 | C1 | C5 | 1.1° | 0.1° |
| N2 | C3 | N4 | C6 | 3.2° | 0.1° |
| C3 | N2 | C1 | N11 | 178.8° | 179.7° |
| N2 | C3 | O17 | C18 | 173.4° | 180.0° |
| C3 | N4 | C6 | C5 | 0.6° | 0.1° |
| C3 | N4 | C6 | N7 | 173.9° | 179.9° |
| N4 | C3 | O17 | C18 | 9.6° | 0.0° |
| C1 | C5 | C6 | N4 | 1.6° | 0.1° |
| C1 | C5 | C6 | C9 | 179.0° | 179.9° |
| C1 | C5 | C6 | N7 | 177.1° | 179.9° |
| C1 | C5 | C9 | N8 | 178.7° | 179.9° |
| C5 | C1 | N11 | C12 | 163.8° | 179.7° |
| C5 | C1 | N11 | C16 | 18.2° | 56.7° |
| C1 | C5 | C9 | H31 | 1.3° | 0.2° |
| N4 | C6 | C5 | N7 | 175.5° | 180.0° |
| N4 | C6 | N7 | N8 | 178.1° | 180.0° |
| N4 | C6 | C5 | C9 | 177.4° | 180.0° |
| N4 | C6 | N7 | C10 | 4.8° | 0.0° |
| C6 | N4 | C3 | O17 | 179.9° | 180.0° |
| C5 | C6 | N7 | N8 | 3.0° | 0.0° |
| C6 | C5 | C9 | N8 | 0.1° | 0.0° |
| C5 | C6 | N7 | C10 | 179.9° | 180.0° |
| C6 | C5 | C1 | N11 | 178.8° | 179.7° |
| C6 | C5 | C9 | H31 | 179.9° | 179.9° |
| C6 | N7 | N8 | C10 | 177.2° | 180.0° |
| N7 | C6 | C5 | C9 | 1.9° | 0.0° |
| C6 | N7 | N8 | C9 | 2.9° | 0.0° |
| C6 | N7 | C10 | H33 | 176.7° | 90.0° |
| C6 | N7 | C10 | H32 | 56.7° | 150.0° |
| C6 | N7 | C10 | H34 | 63.3° | 30.0° |
| N7 | N8 | C9 | C5 | 1.7° | 0.0° |
| N8 | N7 | C10 | H33 | 0.0° | 90.1° |
| N8 | N7 | C10 | H32 | 120.0° | 29.9° |
| N8 | N7 | C10 | H34 | 120.0° | 150.0° |
| N7 | N8 | C9 | H31 | 178.3° | 179.9° |
| C5 | C9 | N8 | H31 | 180.0° | 179.9° |
| C9 | C5 | C1 | N11 | 2.5° | 0.4° |
| C9 | N8 | N7 | C10 | 179.9° | 180.0° |
| N7 | C10 | H33 | H32 | 120.0° | 120.0° |
| N7 | C10 | H33 | H34 | 120.0° | 120.0° |
| N7 | C10 | H32 | H34 | 120.0° | 120.0° |
| C1 | N11 | C12 | C16 | 150.1° | 123.8° |
| C1 | N11 | C12 | C13 | 107.6° | 177.6° |
| C1 | N11 | C16 | C15 | 91.2° | 177.6° |
| C1 | N11 | C16 | H42 | 30.5° | 57.7° |
| C1 | N11 | C16 | H41 | 147.0° | 62.4° |
| C1 | N11 | C12 | H35 | 130.5° | 62.4° |
| C1 | N11 | C12 | H36 | 14.2° | 57.7° |
| N11 | C12 | C13 | H35 | 121.9° | 120.0° |
| N11 | C12 | C13 | H36 | 121.8° | 119.9° |
| N11 | C12 | C13 | O14 | 5.4° | 56.9° |
| C12 | N11 | C16 | C15 | 60.7° | 58.6° |
| N11 | C12 | C13 | H37 | 127.0° | 176.8° |
| N11 | C12 | C13 | H38 | 116.2° | 63.1° |
| C12 | N11 | C16 | H42 | 177.6° | 178.5° |
| C12 | N11 | C16 | H41 | 61.0° | 61.4° |
| N11 | C12 | H35 | H36 | 113.9° | 120.0° |
| C12 | C13 | O14 | H37 | 121.6° | 119.9° |
| C12 | C13 | O14 | H38 | 121.6° | 120.0° |
| C12 | C13 | O14 | C15 | 23.0° | 58.7° |
| C13 | C12 | N11 | C16 | 42.4° | 58.6° |
| C12 | C13 | H37 | H38 | 114.9° | 120.0° |
| C13 | C12 | H35 | H36 | 114.0° | 120.1° |
| C13 | O14 | C15 | C16 | 6.8° | 58.7° |
| O14 | C13 | H37 | H38 | 114.9° | 120.2° |
| C13 | O14 | C15 | H39 | 112.2° | 61.2° |
| C13 | O14 | C15 | H40 | 125.9° | 178.6° |
| O14 | C13 | C12 | H35 | 116.5° | 63.1° |
| O14 | C13 | C12 | H36 | 127.2° | 176.8° |
| O14 | C15 | C16 | N11 | 35.3° | 56.9° |
| O14 | C15 | C16 | H39 | 119.0° | 119.9° |
| O14 | C15 | C16 | H40 | 119.1° | 119.9° |
| C15 | O14 | C13 | H37 | 98.6° | 178.6° |
| C15 | O14 | C13 | H38 | 144.6° | 61.2° |
| O14 | C15 | H39 | H40 | 122.8° | 120.1° |
| O14 | C15 | C16 | H42 | 157.0° | 176.8° |
| O14 | C15 | C16 | H41 | 86.4° | 63.2° |
| N11 | C16 | C15 | H42 | 121.7° | 119.9° |
| N11 | C16 | C15 | H41 | 121.7° | 120.0° |
| N11 | C16 | C15 | H39 | 154.4° | 63.0° |
| N11 | C16 | C15 | H40 | 83.7° | 176.8° |
| N11 | C16 | H42 | H41 | 114.4° | 120.2° |
| C16 | N11 | C12 | H35 | 79.4° | 61.4° |
| C16 | N11 | C12 | H36 | 164.3° | 178.6° |
| C16 | C15 | H39 | H40 | 122.8° | 120.1° |
| C15 | C16 | H42 | H41 | 114.4° | 120.0° |
| C3 | O17 | C18 | C19 | 173.0° | 180.0° |
| C3 | O17 | C18 | H43 | 53.1° | 59.9° |
| C3 | O17 | C18 | H44 | 67.1° | 60.0° |
| O17 | C18 | C19 | H43 | 119.9° | 120.0° |
| O17 | C18 | C19 | H44 | 119.9° | 119.9° |
| O17 | C18 | C19 | N20 | 54.8° | 90.0° |
| O17 | C18 | C19 | N23 | 124.7° | 90.4° |
| O17 | C18 | H43 | H44 | 120.4° | 120.0° |
| C18 | C19 | N20 | N23 | 179.5° | 179.7° |
| C18 | C19 | N20 | C21 | 179.7° | 180.0° |
| C18 | C19 | N23 | C22 | 179.7° | 180.0° |
| C18 | C19 | N20 | C24 | 0.8° | 0.1° |
| C19 | C18 | H43 | H44 | 120.3° | 120.0° |
| C19 | N20 | C21 | C24 | 179.5° | 180.0° |
| C19 | N20 | C21 | C22 | 0.1° | 0.2° |
| N20 | C19 | N23 | C22 | 0.1° | 0.3° |
| N20 | C19 | C18 | H43 | 65.1° | 150.0° |
| N20 | C19 | C18 | H44 | 174.7° | 30.0° |
| C19 | N20 | C21 | H45 | 179.9° | 179.9° |
| C19 | N20 | C24 | H46 | 180.0° | 90.0° |
| C19 | N20 | C24 | H47 | 60.0° | 150.1° |
| C19 | N20 | C24 | H48 | 60.0° | 30.1° |
| N20 | C21 | C22 | H45 | 180.0° | 179.9° |
| C21 | N20 | C19 | N23 | 0.2° | 0.3° |
| N20 | C21 | C22 | N23 | 0.0° | 0.0° |
| N20 | C21 | C22 | C25 | 175.1° | 180.0° |
| C21 | N20 | C24 | H46 | 0.6° | 90.0° |
| C21 | N20 | C24 | H47 | 120.6° | 29.9° |
| C21 | N20 | C24 | H48 | 119.4° | 149.9° |
| C21 | C22 | N23 | C19 | 0.1° | 0.2° |
| C21 | C22 | N23 | C25 | 175.9° | 180.0° |
| C22 | C21 | N20 | C24 | 179.6° | 179.9° |
| C21 | C22 | C25 | C26 | 6.4° | 180.0° |
| C21 | C22 | C25 | C30 | 170.8° | 0.2° |
| N23 | C19 | N20 | C24 | 179.7° | 179.8° |
| C19 | N23 | C22 | C25 | 176.0° | 179.8° |
| N23 | C19 | C18 | H43 | 115.4° | 29.7° |
| N23 | C19 | C18 | H44 | 4.8° | 149.7° |
| N23 | C22 | C25 | C26 | 178.9° | 0.0° |
| N23 | C22 | C25 | C30 | 3.9° | 179.7° |
| N23 | C22 | C21 | H45 | 180.0° | 179.9° |
| C24 | N20 | C21 | H45 | 0.4° | 0.0° |
| N20 | C24 | H46 | H47 | 120.0° | 119.9° |
| N20 | C24 | H46 | H48 | 120.0° | 120.0° |
| N20 | C24 | H47 | H48 | 120.0° | 120.0° |
| C22 | C25 | C26 | C30 | 177.2° | 179.7° |
| C22 | C25 | C26 | C27 | 179.5° | 180.0° |
| C22 | C25 | C30 | C29 | 177.5° | 179.7° |
| C25 | C22 | C21 | H45 | 4.8° | 0.1° |
| C22 | C25 | C26 | H49 | 0.5° | 0.0° |
| C22 | C25 | C30 | H53 | 2.5° | 0.0° |
| C25 | C26 | C27 | H49 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 4.0° | 0.1° |
| C26 | C25 | C30 | C29 | 0.1° | 0.5° |
| C25 | C26 | C27 | H50 | 176.0° | 180.0° |
| C26 | C25 | C30 | H53 | 179.8° | 179.8° |
| C26 | C27 | C28 | H50 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 3.3° | 0.1° |
| C27 | C26 | C25 | C30 | 2.3° | 0.2° |
| C26 | C27 | C28 | H51 | 176.7° | 180.0° |
| C27 | C28 | C29 | H51 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 1.0° | 0.2° |
| C28 | C27 | C26 | H49 | 176.0° | 179.9° |
| C27 | C28 | C29 | H52 | 179.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.5° | 0.5° |
| C28 | C29 | C30 | H52 | 180.0° | 179.8° |
| C29 | C28 | C27 | H50 | 176.7° | 180.0° |
| C28 | C29 | C30 | H53 | 179.5° | 179.8° |
| C25 | C30 | C29 | H53 | 180.0° | 179.7° |
| C30 | C25 | C26 | H49 | 177.7° | 179.8° |
| C25 | C30 | C29 | H52 | 179.5° | 179.7° |
| C30 | C29 | C28 | H51 | 179.0° | 179.7° |
| H33 | C10 | H32 | H34 | 120.0° | 120.0° |
| H37 | C13 | C12 | H35 | 5.1° | 56.9° |
| H37 | C13 | C12 | H36 | 111.2° | 63.2° |
| H38 | C13 | C12 | H35 | 121.9° | 176.9° |
| H38 | C13 | C12 | H36 | 5.6° | 56.8° |
| H39 | C15 | C16 | H42 | 84.0° | 56.9° |
| H39 | C15 | C16 | H41 | 32.6° | 176.9° |
| H40 | C15 | C16 | H42 | 37.9° | 63.3° |
| H40 | C15 | C16 | H41 | 154.5° | 56.7° |
| H46 | C24 | H47 | H48 | 120.0° | 120.1° |
| H49 | C26 | C27 | H50 | 4.0° | 0.0° |
| H50 | C27 | C28 | H51 | 3.3° | 0.1° |
| H51 | C28 | C29 | H52 | 1.0° | 0.1° |
| H52 | C29 | C30 | H53 | 0.5° | 0.0° |
