Y9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.55Å | 1.55Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C12 | sing | 1.38Å | 1.37Å | |
| C12 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | N20 | sing | 1.33Å | 1.33Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.48Å | 1.48Å | |
| N17 | C18 | sing | 1.48Å | 1.50Å | |
| N17 | C21 | sing | 1.38Å | 1.40Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.31Å | Aromatic |
| C21 | N26 | sing | 1.32Å | 1.32Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.52Å | |
| C25 | N26 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| N11 | H36 | sing | 0.97Å | 1.00Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 119.4° | 120.0° |
| CL1 | C2 | C7 | 118.4° | 120.0° |
| C3 | C2 | C7 | 122.2° | 119.9° |
| C2 | C3 | C4 | 117.7° | 120.2° |
| C2 | C3 | H28 | 121.1° | 119.9° |
| C2 | C7 | C6 | 119.7° | 119.9° |
| C2 | C7 | H30 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C3 | C4 | C10 | 129.7° | 130.4° |
| C4 | C3 | H28 | 121.2° | 119.9° |
| C5 | C4 | C10 | 110.2° | 109.7° |
| C4 | C5 | C6 | 121.0° | 119.8° |
| C4 | C5 | C8 | 109.4° | 109.8° |
| C4 | C10 | C9 | 103.0° | 105.3° |
| C4 | C10 | H35 | 111.0° | 110.3° |
| C4 | C10 | H34 | 111.1° | 110.3° |
| C6 | C5 | C8 | 129.6° | 130.4° |
| C5 | C6 | C7 | 119.4° | 120.2° |
| C5 | C6 | H29 | 120.3° | 119.8° |
| C5 | C8 | C9 | 103.2° | 105.2° |
| C5 | C8 | H31 | 111.0° | 110.4° |
| C5 | C8 | H32 | 111.1° | 110.3° |
| C7 | C6 | H29 | 120.3° | 119.9° |
| C6 | C7 | H30 | 120.2° | 120.0° |
| C8 | C9 | C10 | 102.2° | 102.3° |
| C8 | C9 | N11 | 111.7° | 110.8° |
| C9 | C8 | H31 | 111.0° | 110.3° |
| C9 | C8 | H32 | 111.0° | 110.3° |
| C8 | C9 | H33 | 109.7° | 110.8° |
| C10 | C9 | N11 | 112.2° | 110.9° |
| C9 | C10 | H35 | 111.0° | 110.3° |
| C9 | C10 | H34 | 111.1° | 110.3° |
| C10 | C9 | H33 | 109.8° | 110.9° |
| C9 | N11 | C12 | 120.5° | 120.0° |
| N11 | C9 | H33 | 110.9° | 110.9° |
| C9 | N11 | H36 | 106.7° | 120.0° |
| N11 | C12 | N13 | 116.9° | 119.2° |
| N11 | C12 | N20 | 119.5° | 119.1° |
| C12 | N11 | H36 | 106.6° | 120.0° |
| N13 | C12 | N20 | 123.4° | 121.7° |
| C12 | N13 | C14 | 120.3° | 120.7° |
| C12 | N20 | C19 | 118.0° | 120.5° |
| N13 | C14 | C15 | 118.8° | 119.0° |
| N13 | C14 | H37 | 120.6° | 120.5° |
| C14 | C15 | C16 | 131.4° | 132.8° |
| C14 | C15 | C19 | 118.8° | 118.8° |
| C15 | C14 | H37 | 120.6° | 120.5° |
| C16 | C15 | C19 | 109.7° | 108.3° |
| C15 | C16 | N17 | 103.0° | 105.6° |
| C15 | C16 | H39 | 111.0° | 110.3° |
| C15 | C16 | H38 | 111.1° | 110.2° |
| C15 | C19 | C18 | 108.4° | 108.2° |
| C15 | C19 | N20 | 120.5° | 119.2° |
| C16 | N17 | C18 | 105.8° | 104.0° |
| C16 | N17 | C21 | 114.1° | 111.0° |
| N17 | C16 | H39 | 111.1° | 110.2° |
| N17 | C16 | H38 | 111.1° | 110.2° |
| C18 | N17 | C21 | 111.7° | 111.0° |
| N17 | C18 | C19 | 103.9° | 105.7° |
| N17 | C18 | H41 | 110.9° | 110.2° |
| N17 | C18 | H40 | 110.8° | 110.3° |
| N17 | C21 | N22 | 118.1° | 119.2° |
| N17 | C21 | N26 | 120.8° | 119.2° |
| C18 | C19 | N20 | 131.1° | 132.6° |
| C19 | C18 | H41 | 110.8° | 110.2° |
| C19 | C18 | H40 | 110.9° | 110.2° |
| N22 | C21 | N26 | 121.0° | 121.6° |
| C21 | N22 | C23 | 121.5° | 120.7° |
| C21 | N26 | C25 | 121.4° | 120.7° |
| N22 | C23 | C24 | 118.8° | 119.2° |
| N22 | C23 | H42 | 120.6° | 120.5° |
| C23 | C24 | C25 | 117.9° | 118.5° |
| C23 | C24 | C27 | 121.1° | 120.7° |
| C24 | C23 | H42 | 120.6° | 120.4° |
| C25 | C24 | C27 | 120.9° | 120.8° |
| C24 | C25 | N26 | 119.3° | 119.2° |
| C24 | C25 | H43 | 120.4° | 120.3° |
| C24 | C27 | H45 | 109.5° | 109.5° |
| C24 | C27 | H46 | 109.5° | 109.4° |
| C24 | C27 | H44 | 109.5° | 109.5° |
| N26 | C25 | H43 | 120.4° | 120.4° |
| H35 | C10 | H34 | 109.5° | 110.2° |
| H39 | C16 | H38 | 109.5° | 110.3° |
| H41 | C18 | H40 | 109.5° | 110.2° |
| H45 | C27 | H46 | 109.5° | 109.5° |
| H45 | C27 | H44 | 109.4° | 109.5° |
| H46 | C27 | H44 | 109.5° | 109.5° |
| H31 | C8 | H32 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.8° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.4° | 180.0° |
| CL1 | C2 | C7 | C6 | 179.1° | 180.0° |
| CL1 | C2 | C3 | H28 | 0.6° | 0.1° |
| CL1 | C2 | C7 | H30 | 0.9° | 0.0° |
| C2 | C3 | C4 | H28 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | C10 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.0° |
| C3 | C2 | C7 | H30 | 179.3° | 180.0° |
| C7 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C7 | C6 | C5 | 0.6° | 0.0° |
| C2 | C7 | C6 | H30 | 180.0° | 180.0° |
| C7 | C2 | C3 | H28 | 179.6° | 180.0° |
| C2 | C7 | C6 | H29 | 179.4° | 179.9° |
| C3 | C4 | C5 | C10 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C8 | 179.8° | 180.0° |
| C3 | C4 | C10 | C9 | 158.8° | 162.7° |
| C3 | C4 | C10 | H35 | 82.3° | 78.3° |
| C3 | C4 | C10 | H34 | 39.8° | 43.7° |
| C4 | C5 | C6 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C8 | C9 | 20.9° | 17.2° |
| C5 | C4 | C10 | C9 | 21.2° | 17.2° |
| C5 | C4 | C10 | H35 | 97.7° | 101.8° |
| C5 | C4 | C10 | H34 | 140.2° | 136.2° |
| C5 | C4 | C3 | H28 | 179.9° | 180.0° |
| C4 | C5 | C6 | H29 | 179.8° | 179.9° |
| C4 | C5 | C8 | H31 | 139.9° | 136.1° |
| C4 | C5 | C8 | H32 | 98.1° | 101.7° |
| C10 | C4 | C5 | C6 | 179.9° | 180.0° |
| C10 | C4 | C5 | C8 | 0.2° | 0.0° |
| C4 | C10 | C9 | C8 | 32.6° | 26.4° |
| C4 | C10 | C9 | H35 | 118.9° | 119.0° |
| C4 | C10 | C9 | H34 | 119.0° | 119.0° |
| C4 | C10 | C9 | N11 | 152.4° | 144.5° |
| C4 | C10 | H35 | H34 | 123.0° | 122.0° |
| C10 | C4 | C3 | H28 | 0.0° | 0.1° |
| C4 | C10 | C9 | H33 | 83.8° | 91.8° |
| C5 | C6 | C7 | H29 | 180.0° | 179.9° |
| C6 | C5 | C8 | C9 | 158.8° | 162.8° |
| C5 | C6 | C7 | H30 | 179.4° | 180.0° |
| C6 | C5 | C8 | H31 | 39.8° | 43.9° |
| C6 | C5 | C8 | H32 | 82.2° | 78.3° |
| C8 | C5 | C6 | C7 | 179.4° | 180.0° |
| C5 | C8 | C9 | H31 | 119.0° | 119.0° |
| C5 | C8 | C9 | H32 | 119.0° | 118.9° |
| C5 | C8 | C9 | C10 | 32.6° | 26.4° |
| C5 | C8 | C9 | N11 | 152.7° | 144.6° |
| C8 | C5 | C6 | H29 | 0.6° | 0.1° |
| C5 | C8 | H31 | H32 | 123.0° | 122.2° |
| C5 | C8 | C9 | H33 | 83.9° | 91.9° |
| C8 | C9 | C10 | N11 | 119.8° | 118.2° |
| C8 | C9 | C10 | H33 | 116.4° | 118.2° |
| C8 | C9 | N11 | H33 | 122.7° | 123.4° |
| C8 | C9 | N11 | C12 | 84.9° | 155.0° |
| C8 | C9 | C10 | H35 | 86.4° | 92.6° |
| C8 | C9 | C10 | H34 | 151.5° | 145.3° |
| C9 | C8 | H31 | H32 | 122.9° | 122.1° |
| C8 | C9 | N11 | H36 | 36.6° | 25.1° |
| C10 | C9 | N11 | H33 | 123.2° | 123.7° |
| C10 | C9 | N11 | C12 | 160.9° | 92.1° |
| C9 | C10 | H35 | H34 | 123.0° | 122.1° |
| C10 | C9 | C8 | H31 | 151.6° | 145.3° |
| C10 | C9 | C8 | H32 | 86.4° | 92.6° |
| C10 | C9 | N11 | H36 | 77.5° | 87.8° |
| C9 | N11 | C12 | H36 | 121.6° | 179.9° |
| C9 | N11 | C12 | N13 | 179.9° | 0.0° |
| C9 | N11 | C12 | N20 | 4.5° | 179.9° |
| N11 | C9 | C10 | H35 | 33.5° | 25.6° |
| N11 | C9 | C10 | H34 | 88.6° | 96.5° |
| N11 | C9 | C8 | H31 | 88.3° | 96.4° |
| N11 | C9 | C8 | H32 | 33.7° | 25.7° |
| N11 | C12 | N13 | N20 | 175.2° | 179.9° |
| N11 | C12 | N13 | C14 | 179.5° | 180.0° |
| N11 | C12 | N20 | C19 | 178.2° | 179.9° |
| C12 | N11 | C9 | H33 | 37.8° | 31.6° |
| C12 | N13 | C14 | C15 | 3.2° | 0.1° |
| N13 | C12 | N20 | C19 | 3.2° | 0.2° |
| N13 | C12 | N11 | H36 | 58.6° | 179.9° |
| C12 | N13 | C14 | H37 | 176.8° | 179.9° |
| N20 | C12 | N13 | C14 | 4.3° | 0.1° |
| C12 | N20 | C19 | C15 | 1.1° | 0.0° |
| C12 | N20 | C19 | C18 | 179.7° | 179.9° |
| N20 | C12 | N11 | H36 | 126.1° | 0.0° |
| N13 | C14 | C15 | H37 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 179.2° | 180.0° |
| N13 | C14 | C15 | C19 | 1.2° | 0.3° |
| C14 | C15 | C16 | C19 | 179.6° | 179.7° |
| C14 | C15 | C16 | N17 | 161.5° | 162.9° |
| C14 | C15 | C19 | C18 | 179.6° | 179.7° |
| C14 | C15 | C19 | N20 | 0.2° | 0.2° |
| C14 | C15 | C16 | H39 | 79.5° | 78.0° |
| C14 | C15 | C16 | H38 | 42.5° | 43.9° |
| C15 | C16 | N17 | H39 | 118.9° | 119.1° |
| C15 | C16 | N17 | H38 | 119.0° | 119.0° |
| C15 | C16 | N17 | C18 | 29.3° | 27.5° |
| C15 | C16 | N17 | C21 | 152.5° | 146.8° |
| C16 | C15 | C19 | C18 | 0.8° | 0.0° |
| C16 | C15 | C19 | N20 | 179.8° | 179.9° |
| C15 | C16 | H39 | H38 | 123.0° | 121.9° |
| C16 | C15 | C14 | H37 | 0.8° | 0.1° |
| C19 | C15 | C16 | N17 | 18.9° | 17.4° |
| C15 | C19 | C18 | N17 | 17.5° | 17.4° |
| C15 | C19 | C18 | N20 | 179.3° | 179.9° |
| C19 | C15 | C16 | H39 | 100.1° | 101.7° |
| C19 | C15 | C16 | H38 | 137.9° | 136.4° |
| C15 | C19 | C18 | H41 | 101.6° | 136.5° |
| C15 | C19 | C18 | H40 | 136.6° | 101.7° |
| C19 | C15 | C14 | H37 | 178.8° | 179.7° |
| C16 | N17 | C18 | C21 | 124.7° | 119.3° |
| C16 | N17 | C18 | C19 | 29.2° | 27.5° |
| C16 | N17 | C21 | N22 | 161.2° | 180.0° |
| C16 | N17 | C21 | N26 | 18.4° | 0.2° |
| N17 | C16 | H39 | H38 | 123.0° | 121.8° |
| C16 | N17 | C18 | H41 | 89.9° | 146.5° |
| C16 | N17 | C18 | H40 | 148.4° | 91.6° |
| N17 | C18 | C19 | H41 | 119.1° | 119.0° |
| N17 | C18 | C19 | H40 | 119.1° | 119.1° |
| N17 | C18 | C19 | N20 | 161.8° | 162.7° |
| C18 | N17 | C21 | N22 | 41.3° | 64.9° |
| C18 | N17 | C21 | N26 | 138.3° | 114.8° |
| C18 | N17 | C16 | H39 | 89.6° | 91.6° |
| C18 | N17 | C16 | H38 | 148.3° | 146.5° |
| N17 | C18 | H41 | H40 | 122.6° | 121.9° |
| C21 | N17 | C18 | C19 | 153.9° | 146.8° |
| N17 | C21 | N22 | N26 | 179.5° | 179.7° |
| N17 | C21 | N22 | C23 | 179.9° | 179.7° |
| N17 | C21 | N26 | C25 | 179.3° | 179.7° |
| C21 | N17 | C16 | H39 | 33.5° | 27.7° |
| C21 | N17 | C16 | H38 | 88.6° | 94.2° |
| C21 | N17 | C18 | H41 | 34.8° | 94.2° |
| C21 | N17 | C18 | H40 | 87.0° | 27.8° |
| C19 | C18 | H41 | H40 | 122.6° | 121.8° |
| N20 | C19 | C18 | H41 | 79.1° | 43.6° |
| N20 | C19 | C18 | H40 | 42.7° | 78.2° |
| C21 | N22 | C23 | C24 | 0.7° | 0.1° |
| N22 | C21 | N26 | C25 | 0.2° | 0.0° |
| C21 | N22 | C23 | H42 | 179.4° | 180.0° |
| N26 | C21 | N22 | C23 | 0.5° | 0.0° |
| C21 | N26 | C25 | C24 | 0.8° | 0.0° |
| C21 | N26 | C25 | H43 | 179.3° | 180.0° |
| N22 | C23 | C24 | H42 | 180.0° | 179.9° |
| N22 | C23 | C24 | C25 | 0.1° | 0.1° |
| N22 | C23 | C24 | C27 | 179.8° | 180.0° |
| C23 | C24 | C25 | C27 | 179.9° | 180.0° |
| C23 | C24 | C25 | N26 | 0.6° | 0.1° |
| C23 | C24 | C25 | H43 | 179.4° | 180.0° |
| C23 | C24 | C27 | H45 | 89.9° | 90.0° |
| C23 | C24 | C27 | H46 | 150.1° | 150.1° |
| C23 | C24 | C27 | H44 | 30.1° | 30.1° |
| C24 | C25 | N26 | H43 | 180.0° | 180.0° |
| C25 | C24 | C23 | H42 | 179.9° | 180.0° |
| C25 | C24 | C27 | H45 | 89.9° | 90.0° |
| C25 | C24 | C27 | H46 | 30.1° | 30.0° |
| C25 | C24 | C27 | H44 | 150.1° | 150.0° |
| C27 | C24 | C25 | N26 | 179.5° | 180.0° |
| C27 | C24 | C23 | H42 | 0.2° | 0.0° |
| C27 | C24 | C25 | H43 | 0.4° | 0.0° |
| C24 | C27 | H45 | H46 | 120.0° | 120.0° |
| C24 | C27 | H45 | H44 | 120.0° | 120.0° |
| C24 | C27 | H46 | H44 | 120.0° | 120.0° |
| H35 | C10 | C9 | H33 | 157.2° | 149.2° |
| H34 | C10 | C9 | H33 | 35.2° | 27.2° |
| H45 | C27 | H46 | H44 | 120.0° | 120.0° |
| H29 | C6 | C7 | H30 | 0.6° | 0.1° |
| H31 | C8 | C9 | H33 | 35.1° | 27.1° |
| H32 | C8 | C9 | H33 | 157.1° | 149.1° |
| H33 | C9 | N11 | H36 | 159.3° | 148.5° |
