O3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | CL29 | sing | 1.74Å | 1.69Å | |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| O30 | C13 | sing | 1.35Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C4 | sing | 1.48Å | 1.50Å | |
| C13 | N11 | sing | 1.35Å | 1.37Å | Aromatic |
| C13 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N11 | sing | 1.40Å | 1.44Å | |
| C15 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.44Å | Aromatic |
| O14 | C6 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C5 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| N12 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| C10 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C21 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C22 | sing | 1.53Å | 1.54Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.08Å | 1.08Å | |
| C26 | H47 | sing | 1.08Å | 1.08Å | |
| C27 | H48 | sing | 1.08Å | 1.08Å | |
| C28 | H49 | sing | 1.08Å | 1.08Å | |
| C7 | H31 | sing | 1.09Å | 1.10Å | |
| C7 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| O30 | H50 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 120.6° | 120.4° |
| C26 | C25 | C24 | 117.7° | 120.1° |
| C26 | C25 | H46 | 121.1° | 120.0° |
| C25 | C26 | H47 | 119.7° | 119.8° |
| C26 | C27 | C28 | 120.9° | 120.2° |
| C27 | C26 | H47 | 119.7° | 119.8° |
| C26 | C27 | H48 | 119.5° | 119.9° |
| C25 | C24 | CL29 | 118.0° | 120.1° |
| C25 | C24 | C23 | 122.4° | 119.8° |
| C24 | C25 | H46 | 121.1° | 119.9° |
| C27 | C28 | C23 | 120.4° | 119.9° |
| C28 | C27 | H48 | 119.6° | 119.9° |
| C27 | C28 | H49 | 119.8° | 120.0° |
| CL29 | C24 | C23 | 119.6° | 120.1° |
| C24 | C23 | C28 | 117.9° | 119.7° |
| C24 | C23 | C4 | 123.7° | 120.2° |
| O30 | C13 | N11 | 120.4° | 126.3° |
| O30 | C13 | C3 | 132.5° | 126.2° |
| C13 | O30 | H50 | 109.5° | 113.9° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | C15 | 118.1° | 119.9° |
| C17 | C16 | H35 | 121.0° | 120.0° |
| C16 | C17 | H36 | 119.7° | 119.9° |
| C17 | C18 | C19 | 120.6° | 120.2° |
| C18 | C17 | H36 | 119.8° | 120.0° |
| C17 | C18 | H37 | 119.7° | 119.9° |
| C28 | C23 | C4 | 118.1° | 120.2° |
| C23 | C28 | H49 | 119.9° | 120.1° |
| C16 | C15 | N11 | 121.0° | 120.1° |
| C16 | C15 | C20 | 123.0° | 119.9° |
| C15 | C16 | H35 | 120.9° | 120.1° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C19 | C18 | H37 | 119.7° | 119.9° |
| C18 | C19 | H38 | 120.0° | 120.0° |
| C23 | C4 | C3 | 116.5° | 121.1° |
| C23 | C4 | C5 | 127.0° | 121.1° |
| N11 | C13 | C3 | 106.9° | 107.5° |
| C13 | N11 | C15 | 127.3° | 125.0° |
| C13 | N11 | N12 | 112.9° | 109.9° |
| C13 | C3 | C4 | 134.6° | 135.1° |
| C13 | C3 | C2 | 104.7° | 106.6° |
| N11 | C15 | C20 | 116.0° | 120.0° |
| C15 | N11 | N12 | 119.8° | 125.1° |
| C15 | C20 | C19 | 117.7° | 119.9° |
| C15 | C20 | H39 | 121.2° | 120.0° |
| C20 | C19 | H38 | 119.9° | 119.9° |
| C19 | C20 | H39 | 121.1° | 120.1° |
| N11 | N12 | C2 | 103.1° | 109.4° |
| C3 | C4 | C5 | 116.5° | 117.8° |
| C4 | C3 | C2 | 120.7° | 118.3° |
| C4 | C5 | C6 | 122.4° | 119.0° |
| C4 | C5 | C10 | 118.2° | 120.6° |
| C3 | C2 | N12 | 112.5° | 106.5° |
| C3 | C2 | N1 | 122.6° | 119.6° |
| O14 | C6 | C5 | 121.3° | 121.1° |
| O14 | C6 | C7 | 119.5° | 121.1° |
| C6 | C5 | C10 | 119.2° | 120.4° |
| C5 | C6 | C7 | 119.2° | 117.8° |
| C5 | C10 | N1 | 127.8° | 121.2° |
| C5 | C10 | C9 | 121.0° | 120.9° |
| C6 | C7 | C8 | 112.6° | 107.4° |
| C6 | C7 | H31 | 108.6° | 109.9° |
| C6 | C7 | H32 | 108.7° | 109.9° |
| N12 | C2 | N1 | 124.9° | 133.9° |
| C2 | N1 | C10 | 114.0° | 122.6° |
| N1 | C10 | C9 | 111.2° | 117.9° |
| C10 | C9 | C8 | 113.4° | 111.2° |
| C10 | C9 | H34 | 108.4° | 109.2° |
| C10 | C9 | H33 | 108.5° | 109.1° |
| C7 | C8 | C21 | 109.3° | 109.5° |
| C7 | C8 | C9 | 109.2° | 109.3° |
| C7 | C8 | C22 | 109.3° | 109.5° |
| C8 | C7 | H31 | 108.7° | 109.9° |
| C8 | C7 | H32 | 108.7° | 109.9° |
| C21 | C8 | C9 | 111.5° | 109.5° |
| C21 | C8 | C22 | 109.2° | 109.5° |
| C8 | C21 | H42 | 109.5° | 109.4° |
| C8 | C21 | H40 | 109.5° | 109.5° |
| C8 | C21 | H41 | 109.5° | 109.5° |
| C9 | C8 | C22 | 108.4° | 109.5° |
| C8 | C9 | H34 | 108.5° | 109.1° |
| C8 | C9 | H33 | 108.5° | 109.0° |
| C8 | C22 | H43 | 109.5° | 109.5° |
| C8 | C22 | H45 | 109.5° | 109.5° |
| C8 | C22 | H44 | 109.5° | 109.5° |
| H42 | C21 | H40 | 109.4° | 109.5° |
| H42 | C21 | H41 | 109.5° | 109.5° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| H43 | C22 | H45 | 109.5° | 109.5° |
| H43 | C22 | H44 | 109.5° | 109.4° |
| H45 | C22 | H44 | 109.5° | 109.5° |
| H31 | C7 | H32 | 109.5° | 109.9° |
| H34 | C9 | H33 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H47 | 180.0° | 179.9° |
| C26 | C25 | C24 | H46 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 1.6° | 0.3° |
| C26 | C25 | C24 | CL29 | 175.3° | 179.9° |
| C26 | C25 | C24 | C23 | 1.8° | 0.0° |
| C25 | C26 | C27 | H48 | 178.4° | 180.0° |
| C27 | C26 | C25 | C24 | 0.4° | 0.0° |
| C26 | C27 | C28 | H48 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.6° | 0.6° |
| C27 | C26 | C25 | H46 | 179.6° | 179.9° |
| C26 | C27 | C28 | H49 | 179.4° | 180.0° |
| C25 | C24 | CL29 | C23 | 177.2° | 180.0° |
| C25 | C24 | C23 | C28 | 2.9° | 0.3° |
| C25 | C24 | C23 | C4 | 171.9° | 180.0° |
| C24 | C25 | C26 | H47 | 179.6° | 179.9° |
| C27 | C28 | C23 | C24 | 1.6° | 0.6° |
| C27 | C28 | C23 | H49 | 180.0° | 179.4° |
| C27 | C28 | C23 | C4 | 173.5° | 179.7° |
| C28 | C27 | C26 | H47 | 178.4° | 179.8° |
| CL29 | C24 | C23 | C28 | 174.3° | 179.7° |
| CL29 | C24 | C23 | C4 | 11.0° | 0.0° |
| CL29 | C24 | C25 | H46 | 4.7° | 0.0° |
| C24 | C23 | C28 | C4 | 175.1° | 179.7° |
| C24 | C23 | C4 | C3 | 96.0° | 90.0° |
| C24 | C23 | C4 | C5 | 82.5° | 90.0° |
| C23 | C24 | C25 | H46 | 178.1° | 179.9° |
| C24 | C23 | C28 | H49 | 178.4° | 180.0° |
| O30 | C13 | N11 | C3 | 174.3° | 179.7° |
| O30 | C13 | N11 | C15 | 5.0° | 0.3° |
| O30 | C13 | N11 | N12 | 173.2° | 180.0° |
| O30 | C13 | C3 | C4 | 5.1° | 0.2° |
| O30 | C13 | C3 | C2 | 172.1° | 179.8° |
| C16 | C17 | C18 | H36 | 180.0° | 180.0° |
| C17 | C16 | C15 | H35 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C15 | N11 | 178.1° | 180.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H37 | 179.7° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | C19 | H37 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.4° |
| C18 | C17 | C16 | H35 | 179.6° | 180.0° |
| C17 | C18 | C19 | H38 | 179.8° | 180.0° |
| C28 | C23 | C4 | C3 | 78.8° | 89.7° |
| C28 | C23 | C4 | C5 | 102.8° | 90.3° |
| C23 | C28 | C27 | H48 | 179.4° | 179.7° |
| C16 | C15 | N11 | C13 | 34.4° | 34.7° |
| C16 | C15 | N11 | C20 | 178.1° | 179.6° |
| C16 | C15 | C20 | C19 | 0.3° | 0.6° |
| C16 | C15 | N11 | N12 | 147.5° | 145.0° |
| C15 | C16 | C17 | H36 | 179.6° | 180.0° |
| C16 | C15 | C20 | H39 | 179.7° | 179.7° |
| C18 | C19 | C20 | C15 | 0.4° | 0.7° |
| C18 | C19 | C20 | H38 | 180.0° | 179.7° |
| C19 | C18 | C17 | H36 | 179.8° | 179.9° |
| C18 | C19 | C20 | H39 | 179.5° | 179.7° |
| C23 | C4 | C3 | C13 | 0.6° | 0.2° |
| C23 | C4 | C3 | C5 | 178.6° | 180.0° |
| C23 | C4 | C3 | C2 | 176.3° | 179.8° |
| C23 | C4 | C5 | C6 | 10.3° | 0.7° |
| C23 | C4 | C5 | C10 | 174.8° | 179.4° |
| C4 | C23 | C28 | H49 | 6.5° | 0.3° |
| C13 | N11 | C15 | N12 | 178.1° | 179.6° |
| C13 | N11 | C15 | C20 | 147.5° | 145.0° |
| N11 | C13 | C3 | C4 | 178.4° | 179.9° |
| N11 | C13 | C3 | C2 | 1.2° | 0.1° |
| C13 | N11 | N12 | C2 | 0.4° | 0.4° |
| N11 | C13 | O30 | H50 | 180.0° | 90.0° |
| C3 | C13 | N11 | C15 | 179.2° | 180.0° |
| C3 | C13 | N11 | N12 | 1.0° | 0.3° |
| C13 | C3 | C4 | C2 | 176.9° | 180.0° |
| C13 | C3 | C4 | C5 | 179.2° | 179.8° |
| C13 | C3 | C2 | N12 | 1.0° | 0.1° |
| C13 | C3 | C2 | N1 | 177.3° | 179.9° |
| C3 | C13 | O30 | H50 | 7.5° | 90.3° |
| N11 | C15 | C20 | C19 | 177.8° | 179.7° |
| C15 | N11 | N12 | C2 | 178.8° | 179.9° |
| N11 | C15 | C16 | H35 | 1.9° | 0.0° |
| N11 | C15 | C20 | H39 | 2.3° | 0.1° |
| C15 | C20 | C19 | H39 | 180.0° | 179.6° |
| C20 | C15 | N11 | N12 | 30.5° | 35.4° |
| C20 | C15 | C16 | H35 | 179.8° | 179.7° |
| C15 | C20 | C19 | H38 | 179.6° | 179.7° |
| C20 | C19 | C18 | H37 | 179.8° | 179.7° |
| N11 | N12 | C2 | C3 | 0.4° | 0.3° |
| N11 | N12 | C2 | N1 | 177.9° | 180.0° |
| C3 | C4 | C5 | C6 | 171.3° | 179.3° |
| C3 | C4 | C5 | C10 | 3.6° | 0.6° |
| C4 | C3 | C2 | N12 | 178.7° | 179.9° |
| C4 | C3 | C2 | N1 | 0.4° | 0.1° |
| C5 | C4 | C3 | C2 | 2.3° | 0.2° |
| C4 | C5 | C6 | O14 | 1.9° | 11.5° |
| C4 | C5 | C6 | C10 | 174.8° | 179.9° |
| C4 | C5 | C6 | C7 | 179.9° | 168.5° |
| C4 | C5 | C10 | N1 | 2.7° | 0.7° |
| C4 | C5 | C10 | C9 | 177.0° | 179.2° |
| C3 | C2 | N12 | N1 | 178.2° | 179.7° |
| C3 | C2 | N1 | C10 | 1.5° | 0.0° |
| O14 | C6 | C5 | C7 | 178.0° | 179.9° |
| O14 | C6 | C5 | C10 | 173.0° | 168.3° |
| O14 | C6 | C7 | C8 | 154.7° | 137.4° |
| O14 | C6 | C7 | H31 | 34.2° | 17.9° |
| O14 | C6 | C7 | H32 | 84.8° | 103.2° |
| C6 | C5 | C10 | N1 | 172.3° | 179.2° |
| C6 | C5 | C10 | C9 | 8.0° | 0.9° |
| C5 | C6 | C7 | C8 | 27.3° | 42.6° |
| C5 | C6 | C7 | H31 | 147.7° | 162.1° |
| C5 | C6 | C7 | H32 | 93.2° | 76.9° |
| C10 | C5 | C6 | C7 | 5.0° | 11.6° |
| C5 | C10 | N1 | C2 | 0.0° | 0.3° |
| C5 | C10 | N1 | C9 | 179.7° | 179.8° |
| C5 | C10 | C9 | C8 | 21.7° | 23.2° |
| C5 | C10 | C9 | H34 | 98.9° | 97.3° |
| C5 | C10 | C9 | H33 | 142.3° | 143.5° |
| C6 | C7 | C8 | H31 | 120.5° | 119.5° |
| C6 | C7 | C8 | H32 | 120.5° | 119.5° |
| C6 | C7 | C8 | C21 | 67.3° | 55.8° |
| C6 | C7 | C8 | C9 | 54.8° | 64.2° |
| C6 | C7 | C8 | C22 | 173.2° | 175.8° |
| C6 | C7 | H31 | H32 | 118.6° | 121.0° |
| N12 | C2 | N1 | C10 | 179.6° | 179.8° |
| C2 | N1 | C10 | C9 | 179.7° | 179.5° |
| N1 | C10 | C9 | C8 | 158.1° | 157.0° |
| N1 | C10 | C9 | H34 | 81.4° | 82.5° |
| N1 | C10 | C9 | H33 | 37.5° | 36.6° |
| C10 | C9 | C8 | C7 | 52.3° | 55.1° |
| C10 | C9 | C8 | C21 | 68.6° | 64.9° |
| C10 | C9 | C8 | H34 | 120.6° | 120.5° |
| C10 | C9 | C8 | H33 | 120.6° | 120.4° |
| C10 | C9 | C8 | C22 | 171.2° | 175.0° |
| C10 | C9 | H34 | H33 | 118.2° | 119.2° |
| C7 | C8 | C21 | C9 | 120.8° | 119.9° |
| C7 | C8 | C21 | C22 | 119.5° | 120.0° |
| C7 | C8 | C9 | C22 | 119.0° | 119.9° |
| C7 | C8 | C21 | H42 | 180.0° | 60.0° |
| C7 | C8 | C21 | H40 | 60.0° | 180.0° |
| C7 | C8 | C21 | H41 | 60.0° | 60.0° |
| C7 | C8 | C22 | H43 | 180.0° | 60.1° |
| C7 | C8 | C22 | H45 | 60.0° | 59.9° |
| C7 | C8 | C22 | H44 | 60.0° | 180.0° |
| C8 | C7 | H31 | H32 | 118.5° | 121.1° |
| C7 | C8 | C9 | H34 | 68.3° | 65.4° |
| C7 | C8 | C9 | H33 | 172.9° | 175.5° |
| C21 | C8 | C9 | C22 | 120.2° | 120.1° |
| C8 | C21 | H42 | H40 | 120.0° | 120.0° |
| C8 | C21 | H42 | H41 | 120.0° | 120.0° |
| C8 | C21 | H40 | H41 | 120.0° | 120.0° |
| C21 | C8 | C22 | H43 | 60.5° | 60.0° |
| C21 | C8 | C22 | H45 | 59.5° | 180.0° |
| C21 | C8 | C22 | H44 | 179.5° | 60.0° |
| C21 | C8 | C7 | H31 | 53.1° | 63.7° |
| C21 | C8 | C7 | H32 | 172.2° | 175.2° |
| C21 | C8 | C9 | H34 | 170.9° | 174.6° |
| C21 | C8 | C9 | H33 | 52.0° | 55.5° |
| C9 | C8 | C21 | H42 | 59.2° | 179.9° |
| C9 | C8 | C21 | H40 | 60.8° | 60.1° |
| C9 | C8 | C21 | H41 | 179.2° | 59.9° |
| C9 | C8 | C22 | H43 | 61.1° | 179.9° |
| C9 | C8 | C22 | H45 | 178.9° | 59.9° |
| C9 | C8 | C22 | H44 | 58.9° | 60.2° |
| C9 | C8 | C7 | H31 | 175.3° | 176.3° |
| C9 | C8 | C7 | H32 | 65.7° | 55.2° |
| C8 | C9 | H34 | H33 | 118.2° | 119.1° |
| C22 | C8 | C21 | H42 | 60.5° | 60.0° |
| C22 | C8 | C21 | H40 | 179.5° | 60.0° |
| C22 | C8 | C21 | H41 | 59.5° | 180.0° |
| C8 | C22 | H43 | H45 | 120.0° | 120.0° |
| C8 | C22 | H43 | H44 | 120.0° | 119.9° |
| C8 | C22 | H45 | H44 | 120.0° | 120.0° |
| C22 | C8 | C7 | H31 | 66.3° | 56.3° |
| C22 | C8 | C7 | H32 | 52.7° | 64.7° |
| C22 | C8 | C9 | H34 | 50.6° | 54.5° |
| C22 | C8 | C9 | H33 | 68.2° | 64.6° |
| H35 | C16 | C17 | H36 | 0.4° | 0.0° |
| H36 | C17 | C18 | H37 | 0.2° | 0.0° |
| H37 | C18 | C19 | H38 | 0.2° | 0.0° |
| H38 | C19 | C20 | H39 | 0.4° | 0.0° |
| H42 | C21 | H40 | H41 | 120.0° | 120.0° |
| H43 | C22 | H45 | H44 | 120.0° | 119.9° |
| H46 | C25 | C26 | H47 | 0.4° | 0.0° |
| H47 | C26 | C27 | H48 | 1.6° | 0.1° |
| H48 | C27 | C28 | H49 | 0.6° | 0.3° |
