IJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | sing | 1.48Å | 1.52Å | |
| C1 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| N2 | C8 | sing | 1.31Å | 1.35Å | Aromatic |
| C3 | N10 | sing | 1.35Å | 1.36Å | |
| C3 | O17 | doub | 1.22Å | 1.24Å | |
| C4 | N6 | sing | 1.34Å | 1.35Å | |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C4 | O21 | doub | 1.22Å | 1.23Å | |
| C5 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N11 | sing | 1.39Å | 1.43Å | |
| N6 | C18 | sing | 1.47Å | 1.46Å | |
| C7 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.53Å | 1.51Å | |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| N10 | C16 | sing | 1.40Å | 1.43Å | |
| N11 | C23 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| C14 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| N19 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| N19 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C29 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C18 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| N6 | H30 | sing | 0.97Å | 1.00Å | |
| C9 | H31 | sing | 1.09Å | 1.10Å | |
| N10 | H32 | sing | 0.97Å | 1.00Å | |
| N11 | H33 | sing | 0.97Å | 1.00Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N2 | 116.4° | 119.8° |
| C3 | C1 | C5 | 121.8° | 119.8° |
| C1 | C3 | N10 | 115.3° | 120.0° |
| C1 | C3 | O17 | 120.7° | 120.0° |
| N2 | C1 | C5 | 121.8° | 120.4° |
| C1 | N2 | C8 | 118.8° | 121.7° |
| C1 | C5 | C22 | 117.8° | 118.9° |
| C1 | C5 | N11 | 119.2° | 120.6° |
| N2 | C8 | C9 | 118.7° | 119.4° |
| N2 | C8 | C24 | 122.8° | 121.1° |
| N10 | C3 | O17 | 124.0° | 120.0° |
| C3 | N10 | C16 | 125.0° | 120.0° |
| C3 | N10 | H32 | 117.5° | 120.0° |
| N6 | C4 | C7 | 106.1° | 110.3° |
| N6 | C4 | O21 | 125.8° | 124.9° |
| C4 | N6 | C18 | 114.3° | 108.8° |
| C4 | N6 | H30 | 122.8° | 125.6° |
| C7 | C4 | O21 | 128.1° | 124.9° |
| C4 | C7 | C15 | 130.4° | 132.3° |
| C4 | C7 | C14 | 108.6° | 108.3° |
| C22 | C5 | N11 | 123.0° | 120.6° |
| C5 | C22 | C24 | 119.5° | 118.4° |
| C5 | C22 | H41 | 120.2° | 120.8° |
| C5 | N11 | C23 | 129.9° | 120.0° |
| C5 | N11 | H33 | 115.1° | 119.9° |
| N6 | C18 | C14 | 101.6° | 106.3° |
| N6 | C18 | H40 | 111.4° | 110.1° |
| N6 | C18 | H39 | 111.4° | 110.2° |
| C18 | N6 | H30 | 122.9° | 125.6° |
| C15 | C7 | C14 | 121.0° | 119.5° |
| C7 | C15 | C16 | 119.2° | 119.8° |
| C7 | C15 | H38 | 120.4° | 120.2° |
| C7 | C14 | C26 | 119.6° | 120.4° |
| C7 | C14 | C18 | 109.4° | 106.4° |
| C9 | C8 | C24 | 118.5° | 119.4° |
| C8 | C9 | C13 | 116.4° | 117.4° |
| C8 | C9 | C12 | 123.5° | 117.5° |
| C8 | C9 | H31 | 115.2° | 115.5° |
| C8 | C24 | C22 | 119.2° | 119.5° |
| C8 | C24 | H42 | 120.4° | 120.2° |
| C13 | C9 | C12 | 58.9° | 60.0° |
| C9 | C13 | C12 | 60.6° | 60.0° |
| C9 | C13 | H36 | 119.9° | 117.6° |
| C9 | C13 | H37 | 119.9° | 117.4° |
| C13 | C9 | H31 | 115.4° | 117.5° |
| C9 | C12 | C13 | 60.5° | 60.0° |
| C12 | C9 | H31 | 115.4° | 117.6° |
| C9 | C12 | H35 | 119.9° | 117.5° |
| C9 | C12 | H34 | 119.9° | 117.5° |
| N10 | C16 | C15 | 121.7° | 119.9° |
| N10 | C16 | C27 | 118.7° | 119.9° |
| C16 | N10 | H32 | 117.5° | 120.0° |
| N11 | C23 | C28 | 126.2° | 120.9° |
| N11 | C23 | C29 | 118.8° | 120.9° |
| C23 | N11 | H33 | 115.1° | 120.0° |
| C12 | C13 | H36 | 119.9° | 117.5° |
| C12 | C13 | H37 | 119.9° | 117.4° |
| C13 | C12 | H35 | 119.9° | 117.5° |
| C13 | C12 | H34 | 119.9° | 117.5° |
| C26 | C14 | C18 | 131.0° | 133.2° |
| C14 | C26 | C27 | 120.3° | 120.1° |
| C14 | C26 | H44 | 119.9° | 120.0° |
| C14 | C18 | H40 | 111.4° | 110.1° |
| C14 | C18 | H39 | 111.4° | 110.1° |
| C15 | C16 | C27 | 119.5° | 120.1° |
| C16 | C15 | H38 | 120.4° | 120.1° |
| C16 | C27 | C26 | 120.5° | 120.1° |
| C16 | C27 | H45 | 119.8° | 120.0° |
| C28 | N19 | C25 | 116.0° | 120.8° |
| N19 | C28 | C23 | 123.0° | 119.0° |
| N19 | C28 | H46 | 118.5° | 120.4° |
| N19 | C25 | N20 | 127.0° | 122.0° |
| N19 | C25 | H43 | 116.5° | 119.0° |
| C25 | N20 | C29 | 115.6° | 120.9° |
| N20 | C25 | H43 | 116.5° | 119.0° |
| N20 | C29 | C23 | 123.5° | 119.0° |
| N20 | C29 | H47 | 118.3° | 120.4° |
| C24 | C22 | H41 | 120.2° | 120.7° |
| C22 | C24 | H42 | 120.4° | 120.3° |
| C28 | C23 | C29 | 114.9° | 118.2° |
| C23 | C28 | H46 | 118.5° | 120.5° |
| C23 | C29 | H47 | 118.3° | 120.5° |
| C27 | C26 | H44 | 119.9° | 120.0° |
| C26 | C27 | H45 | 119.8° | 119.9° |
| H36 | C13 | H37 | 109.5° | 115.6° |
| H40 | C18 | H39 | 109.5° | 110.0° |
| H35 | C12 | H34 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | N2 | C5 | 179.0° | 179.1° |
| C3 | C1 | N2 | C8 | 180.0° | 180.0° |
| C1 | C3 | N10 | O17 | 179.6° | 179.9° |
| C3 | C1 | C5 | C22 | 179.9° | 179.8° |
| C3 | C1 | C5 | N11 | 0.3° | 0.4° |
| C1 | C3 | N10 | C16 | 175.9° | 175.5° |
| C1 | C3 | N10 | H32 | 4.1° | 4.4° |
| N2 | C1 | C3 | N10 | 8.9° | 6.2° |
| N2 | C1 | C3 | O17 | 171.4° | 173.7° |
| N2 | C1 | C5 | C22 | 1.2° | 0.7° |
| N2 | C1 | C5 | N11 | 179.2° | 179.5° |
| C1 | N2 | C8 | C9 | 179.2° | 180.0° |
| C1 | N2 | C8 | C24 | 0.8° | 0.6° |
| C5 | C1 | N2 | C8 | 1.0° | 0.9° |
| C5 | C1 | C3 | N10 | 172.1° | 174.7° |
| C5 | C1 | C3 | O17 | 7.5° | 5.4° |
| C1 | C5 | C22 | N11 | 179.7° | 179.9° |
| C1 | C5 | N11 | C23 | 160.8° | 77.6° |
| C1 | C5 | C22 | C24 | 1.0° | 0.1° |
| C1 | C5 | C22 | H41 | 179.0° | 179.7° |
| C1 | C5 | N11 | H33 | 19.2° | 102.5° |
| N2 | C8 | C9 | C24 | 180.0° | 179.4° |
| N2 | C8 | C9 | C13 | 86.0° | 95.0° |
| N2 | C8 | C9 | C12 | 17.2° | 163.6° |
| N2 | C8 | C24 | C22 | 0.7° | 0.1° |
| N2 | C8 | C24 | H42 | 179.3° | 180.0° |
| N2 | C8 | C9 | H31 | 134.3° | 50.6° |
| C3 | N10 | C16 | H32 | 180.0° | 179.9° |
| C3 | N10 | C16 | C15 | 137.5° | 36.1° |
| C3 | N10 | C16 | C27 | 40.4° | 143.9° |
| O17 | C3 | N10 | C16 | 3.8° | 4.6° |
| O17 | C3 | N10 | H32 | 176.2° | 175.5° |
| N6 | C4 | C7 | O21 | 179.8° | 180.0° |
| C4 | N6 | C18 | H30 | 180.0° | 180.0° |
| N6 | C4 | C7 | C15 | 179.8° | 179.9° |
| N6 | C4 | C7 | C14 | 0.2° | 0.0° |
| C4 | N6 | C18 | C14 | 0.4° | 0.1° |
| C4 | N6 | C18 | H40 | 118.4° | 119.3° |
| C4 | N6 | C18 | H39 | 119.1° | 119.2° |
| C7 | C4 | N6 | C18 | 0.1° | 0.1° |
| C4 | C7 | C15 | C14 | 180.0° | 180.0° |
| C4 | C7 | C14 | C26 | 179.8° | 179.4° |
| C4 | C7 | C14 | C18 | 0.5° | 0.0° |
| C4 | C7 | C15 | C16 | 179.9° | 180.0° |
| C4 | C7 | C15 | H38 | 0.1° | 0.2° |
| C7 | C4 | N6 | H30 | 179.9° | 180.0° |
| O21 | C4 | N6 | C18 | 179.9° | 180.0° |
| O21 | C4 | C7 | C15 | 0.4° | 0.0° |
| O21 | C4 | C7 | C14 | 179.6° | 180.0° |
| O21 | C4 | N6 | H30 | 0.1° | 0.0° |
| C5 | C22 | C24 | C8 | 0.8° | 0.2° |
| C22 | C5 | N11 | C23 | 19.6° | 102.3° |
| C5 | C22 | C24 | H41 | 180.0° | 179.8° |
| C5 | C22 | C24 | H42 | 179.2° | 179.8° |
| C22 | C5 | N11 | H33 | 160.5° | 77.7° |
| C5 | N11 | C23 | H33 | 180.0° | 180.0° |
| N11 | C5 | C22 | C24 | 179.3° | 180.0° |
| C5 | N11 | C23 | C28 | 19.8° | 174.1° |
| C5 | N11 | C23 | C29 | 160.4° | 6.1° |
| N11 | C5 | C22 | H41 | 0.7° | 0.2° |
| N6 | C18 | C14 | C7 | 0.5° | 0.1° |
| N6 | C18 | C14 | C26 | 179.8° | 179.3° |
| N6 | C18 | C14 | H40 | 118.7° | 119.2° |
| N6 | C18 | C14 | H39 | 118.7° | 119.3° |
| N6 | C18 | H40 | H39 | 123.6° | 121.6° |
| C7 | C15 | C16 | N10 | 178.0° | 179.8° |
| C15 | C7 | C14 | C26 | 0.2° | 0.7° |
| C15 | C7 | C14 | C18 | 179.5° | 180.0° |
| C7 | C15 | C16 | H38 | 180.0° | 179.8° |
| C7 | C15 | C16 | C27 | 0.1° | 0.3° |
| C7 | C14 | C26 | C18 | 179.6° | 179.1° |
| C14 | C7 | C15 | C16 | 0.1° | 0.1° |
| C7 | C14 | C26 | C27 | 0.0° | 0.9° |
| C14 | C7 | C15 | H38 | 179.9° | 179.7° |
| C7 | C14 | C18 | H40 | 118.2° | 119.3° |
| C7 | C14 | C18 | H39 | 119.2° | 119.3° |
| C7 | C14 | C26 | H44 | 179.9° | 179.6° |
| C8 | C9 | C13 | C12 | 114.8° | 107.5° |
| C8 | C9 | C13 | H31 | 139.7° | 144.9° |
| C8 | C9 | C12 | H31 | 151.5° | 145.1° |
| C9 | C8 | C24 | C22 | 179.3° | 179.4° |
| C8 | C9 | C13 | H36 | 5.2° | 0.0° |
| C8 | C9 | C13 | H37 | 135.6° | 145.0° |
| C9 | C8 | C24 | H42 | 0.7° | 0.6° |
| C8 | C9 | C12 | H35 | 147.5° | 0.1° |
| C8 | C9 | C12 | H34 | 6.7° | 145.0° |
| C24 | C8 | C9 | C13 | 94.0° | 85.6° |
| C24 | C8 | C9 | C12 | 162.8° | 17.0° |
| C8 | C24 | C22 | H42 | 180.0° | 180.0° |
| C8 | C24 | C22 | H41 | 179.2° | 180.0° |
| C24 | C8 | C9 | H31 | 45.7° | 128.8° |
| C13 | C9 | C12 | H31 | 105.6° | 107.5° |
| C9 | C13 | C12 | H36 | 109.6° | 107.6° |
| C9 | C13 | C12 | H37 | 109.6° | 107.5° |
| C9 | C13 | H36 | H37 | 144.4° | 145.7° |
| C13 | C9 | C12 | H35 | 109.6° | 107.5° |
| C13 | C9 | C12 | H34 | 109.6° | 107.5° |
| C9 | C12 | H35 | H34 | 144.5° | 145.6° |
| N10 | C16 | C15 | C27 | 177.9° | 179.9° |
| N10 | C16 | C27 | C26 | 178.2° | 180.0° |
| N10 | C16 | C15 | H38 | 2.0° | 0.0° |
| N10 | C16 | C27 | H45 | 1.8° | 0.0° |
| N11 | C23 | C28 | N19 | 179.0° | 179.8° |
| N11 | C23 | C29 | N20 | 178.7° | 179.7° |
| N11 | C23 | C28 | C29 | 179.8° | 179.8° |
| N11 | C23 | C28 | H46 | 1.0° | 0.3° |
| N11 | C23 | C29 | H47 | 1.3° | 0.2° |
| C12 | C13 | H36 | H37 | 144.4° | 145.6° |
| C13 | C12 | H35 | H34 | 144.5° | 145.8° |
| C14 | C26 | C27 | C16 | 0.2° | 0.6° |
| C14 | C26 | C27 | H44 | 180.0° | 179.4° |
| C26 | C14 | C18 | H40 | 61.5° | 61.5° |
| C26 | C14 | C18 | H39 | 61.1° | 60.0° |
| C14 | C26 | C27 | H45 | 179.8° | 179.5° |
| C18 | C14 | C26 | C27 | 179.6° | 179.9° |
| C14 | C18 | H40 | H39 | 123.6° | 121.5° |
| C18 | C14 | C26 | H44 | 0.4° | 0.5° |
| C14 | C18 | N6 | H30 | 179.6° | 180.0° |
| C15 | C16 | C27 | C26 | 0.2° | 0.0° |
| C15 | C16 | C27 | H45 | 179.7° | 179.9° |
| C15 | C16 | N10 | H32 | 42.5° | 144.0° |
| C16 | C27 | C26 | H45 | 180.0° | 180.0° |
| C27 | C16 | C15 | H38 | 179.9° | 179.9° |
| C16 | C27 | C26 | H44 | 179.9° | 180.0° |
| C27 | C16 | N10 | H32 | 139.6° | 36.0° |
| C28 | N19 | C25 | N20 | 0.5° | 0.0° |
| N19 | C28 | C23 | H46 | 180.0° | 180.0° |
| N19 | C28 | C23 | C29 | 1.2° | 0.0° |
| C28 | N19 | C25 | H43 | 179.6° | 180.0° |
| N19 | C25 | N20 | H43 | 180.0° | 180.0° |
| N19 | C25 | N20 | C29 | 0.7° | 0.0° |
| C25 | N19 | C28 | C23 | 0.7° | 0.0° |
| C25 | N19 | C28 | H46 | 179.3° | 180.0° |
| C25 | N20 | C29 | C23 | 1.2° | 0.1° |
| C25 | N20 | C29 | H47 | 178.7° | 180.0° |
| N20 | C29 | C23 | C28 | 1.5° | 0.1° |
| N20 | C29 | C23 | H47 | 180.0° | 180.0° |
| C29 | N20 | C25 | H43 | 179.3° | 179.9° |
| C28 | C23 | N11 | H33 | 160.2° | 5.9° |
| C28 | C23 | C29 | H47 | 178.5° | 180.0° |
| C29 | C23 | C28 | H46 | 178.8° | 180.0° |
| C29 | C23 | N11 | H33 | 19.7° | 173.9° |
| H36 | C13 | C9 | H31 | 144.8° | 145.0° |
| H36 | C13 | C12 | H35 | 140.8° | 0.1° |
| H36 | C13 | C12 | H34 | 0.0° | 145.0° |
| H37 | C13 | C9 | H31 | 4.1° | 0.1° |
| H37 | C13 | C12 | H35 | 0.0° | 145.1° |
| H37 | C13 | C12 | H34 | 140.7° | 0.0° |
| H40 | C18 | N6 | H30 | 61.6° | 60.8° |
| H39 | C18 | N6 | H30 | 60.9° | 60.7° |
| H41 | C22 | C24 | H42 | 0.8° | 0.0° |
| H44 | C26 | C27 | H45 | 0.2° | 0.0° |
| H31 | C9 | C12 | H35 | 4.0° | 145.0° |
| H31 | C9 | C12 | H34 | 144.8° | 0.1° |
