YBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | O7 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.47Å | 1.41Å | |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| O7 | C20 | sing | 1.43Å | 1.36Å | |
| C8 | C9 | doub | 1.34Å | 1.31Å | |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C15 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.44Å | |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.45Å | |
| N16 | C24 | sing | 1.48Å | 1.46Å | |
| N16 | C27 | sing | 1.49Å | 1.46Å | |
| C17 | O18 | doub | 1.22Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.40Å | |
| C20 | F21 | sing | 1.40Å | 1.35Å | |
| C20 | F22 | sing | 1.40Å | 1.34Å | |
| C20 | F23 | sing | 1.40Å | 1.33Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C25 | C26 | sing | 1.55Å | 1.54Å | |
| C26 | C27 | sing | 1.55Å | 1.51Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.08Å | 1.08Å | |
| C3 | H29 | sing | 1.08Å | 1.08Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| C14 | H36 | sing | 1.08Å | 1.08Å | |
| N19 | H37 | sing | 0.97Å | 1.00Å | |
| N19 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.6° | 120.1° |
| C1 | C2 | O7 | 113.2° | 119.9° |
| C1 | C2 | C3 | 124.3° | 120.2° |
| C2 | C1 | H28 | 121.2° | 119.9° |
| C1 | C6 | C5 | 118.9° | 119.9° |
| C6 | C1 | H28 | 121.2° | 119.9° |
| C1 | C6 | H31 | 120.6° | 120.1° |
| O7 | C2 | C3 | 122.4° | 119.9° |
| C2 | O7 | C20 | 119.6° | 117.0° |
| C2 | C3 | C4 | 116.1° | 120.1° |
| C2 | C3 | H29 | 121.9° | 120.0° |
| C3 | C4 | C5 | 121.2° | 119.9° |
| C4 | C3 | H29 | 122.0° | 119.9° |
| C3 | C4 | H30 | 119.4° | 120.0° |
| C4 | C5 | C8 | 114.6° | 120.1° |
| C4 | C5 | C6 | 121.8° | 119.8° |
| C5 | C4 | H30 | 119.4° | 120.0° |
| C8 | C5 | C6 | 123.3° | 120.1° |
| C5 | C8 | C9 | 113.4° | 120.0° |
| C5 | C8 | H32 | 123.3° | 120.0° |
| C5 | C6 | H31 | 120.6° | 120.0° |
| O7 | C20 | F21 | 106.4° | 109.5° |
| O7 | C20 | F22 | 113.1° | 109.5° |
| O7 | C20 | F23 | 110.9° | 109.5° |
| C8 | C9 | C10 | 128.8° | 120.0° |
| C9 | C8 | H32 | 123.3° | 119.9° |
| C8 | C9 | H33 | 115.7° | 119.9° |
| C9 | C10 | C15 | 124.7° | 120.1° |
| C9 | C10 | C11 | 116.9° | 120.1° |
| C10 | C9 | H33 | 115.6° | 120.0° |
| C15 | C10 | C11 | 118.3° | 119.8° |
| C10 | C15 | C14 | 120.3° | 120.0° |
| C10 | C15 | N16 | 118.3° | 120.1° |
| C10 | C11 | C12 | 119.7° | 119.7° |
| C10 | C11 | H34 | 120.1° | 120.1° |
| C11 | C12 | C17 | 115.9° | 120.0° |
| C11 | C12 | C13 | 123.2° | 120.0° |
| C12 | C11 | H34 | 120.2° | 120.1° |
| C17 | C12 | C13 | 120.8° | 120.0° |
| C12 | C17 | O18 | 120.5° | 120.0° |
| C12 | C17 | N19 | 116.4° | 120.0° |
| C12 | C13 | C14 | 118.4° | 120.3° |
| C12 | C13 | H35 | 120.8° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C14 | C13 | H35 | 120.8° | 119.8° |
| C13 | C14 | H36 | 120.0° | 119.9° |
| C14 | C15 | N16 | 121.4° | 120.0° |
| C15 | C14 | H36 | 119.9° | 119.9° |
| C15 | N16 | C24 | 118.7° | 111.0° |
| C15 | N16 | C27 | 115.7° | 111.1° |
| C24 | N16 | C27 | 109.3° | 105.8° |
| N16 | C24 | C25 | 103.1° | 107.0° |
| N16 | C24 | H40 | 111.1° | 110.0° |
| N16 | C24 | H39 | 111.0° | 110.1° |
| N16 | C27 | C26 | 102.8° | 103.3° |
| N16 | C27 | H46 | 111.1° | 110.6° |
| N16 | C27 | H45 | 111.1° | 110.8° |
| O18 | C17 | N19 | 123.1° | 120.1° |
| C17 | N19 | H37 | 120.0° | 119.9° |
| C17 | N19 | H38 | 120.0° | 120.0° |
| F21 | C20 | F22 | 110.0° | 109.4° |
| F21 | C20 | F23 | 111.7° | 109.5° |
| F22 | C20 | F23 | 104.8° | 109.5° |
| C24 | C25 | C26 | 106.7° | 105.2° |
| C25 | C24 | H40 | 111.0° | 109.9° |
| C25 | C24 | H39 | 111.0° | 109.9° |
| C24 | C25 | H41 | 110.2° | 110.4° |
| C24 | C25 | H42 | 110.1° | 110.3° |
| C25 | C26 | C27 | 105.5° | 102.9° |
| C26 | C25 | H41 | 110.1° | 110.3° |
| C26 | C25 | H42 | 110.2° | 110.3° |
| C25 | C26 | H44 | 110.4° | 110.7° |
| C25 | C26 | H43 | 110.5° | 110.7° |
| C27 | C26 | H44 | 110.5° | 110.7° |
| C27 | C26 | H43 | 110.4° | 110.7° |
| C26 | C27 | H46 | 111.1° | 110.7° |
| C26 | C27 | H45 | 111.1° | 110.7° |
| H40 | C24 | H39 | 109.5° | 110.0° |
| H41 | C25 | H42 | 109.5° | 110.3° |
| H44 | C26 | H43 | 109.5° | 110.8° |
| H46 | C27 | H45 | 109.5° | 110.5° |
| H37 | N19 | H38 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H28 | 180.0° | 179.8° |
| C1 | C2 | O7 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 2.8° | 0.1° |
| C1 | C2 | O7 | C20 | 79.4° | 179.9° |
| C1 | C2 | C3 | H29 | 178.9° | 180.0° |
| C2 | C1 | C6 | H31 | 177.2° | 180.0° |
| C6 | C1 | C2 | O7 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.1° |
| C1 | C6 | C5 | C4 | 3.4° | 0.1° |
| C1 | C6 | C5 | C8 | 177.3° | 180.0° |
| C1 | C6 | C5 | H31 | 180.0° | 180.0° |
| O7 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | O7 | C20 | F21 | 174.7° | 60.0° |
| C2 | O7 | C20 | F22 | 53.8° | 180.0° |
| C2 | O7 | C20 | F23 | 63.6° | 60.0° |
| O7 | C2 | C1 | H28 | 1.4° | 0.2° |
| O7 | C2 | C3 | H29 | 0.7° | 0.1° |
| C2 | C3 | C4 | H29 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.1° |
| C3 | C2 | O7 | C20 | 100.2° | 0.0° |
| C3 | C2 | C1 | H28 | 178.2° | 179.7° |
| C2 | C3 | C4 | H30 | 178.5° | 180.0° |
| C3 | C4 | C5 | H30 | 180.0° | 179.9° |
| C3 | C4 | C5 | C8 | 177.1° | 180.0° |
| C3 | C4 | C5 | C6 | 2.7° | 0.1° |
| C4 | C5 | C8 | C6 | 174.3° | 179.9° |
| C4 | C5 | C8 | C9 | 117.4° | 180.0° |
| C5 | C4 | C3 | H29 | 178.5° | 180.0° |
| C4 | C5 | C6 | H31 | 176.7° | 180.0° |
| C4 | C5 | C8 | H32 | 62.6° | 0.0° |
| C5 | C8 | C9 | H32 | 180.0° | 180.0° |
| C5 | C8 | C9 | C10 | 174.6° | 180.0° |
| C8 | C5 | C4 | H30 | 2.9° | 0.1° |
| C8 | C5 | C6 | H31 | 2.7° | 0.0° |
| C5 | C8 | C9 | H33 | 5.4° | 0.0° |
| C6 | C5 | C8 | C9 | 57.0° | 0.0° |
| C5 | C6 | C1 | H28 | 177.2° | 179.7° |
| C6 | C5 | C4 | H30 | 177.3° | 180.0° |
| C6 | C5 | C8 | H32 | 123.0° | 179.9° |
| O7 | C20 | F21 | F22 | 122.8° | 120.0° |
| O7 | C20 | F21 | F23 | 121.2° | 120.0° |
| O7 | C20 | F22 | F23 | 121.0° | 120.0° |
| C8 | C9 | C10 | H33 | 180.0° | 180.0° |
| C8 | C9 | C10 | C15 | 131.8° | 180.0° |
| C8 | C9 | C10 | C11 | 52.5° | 0.2° |
| C9 | C10 | C15 | C11 | 175.7° | 179.8° |
| C9 | C10 | C11 | C12 | 177.0° | 179.7° |
| C9 | C10 | C15 | C14 | 177.2° | 179.7° |
| C9 | C10 | C15 | N16 | 4.3° | 0.2° |
| C9 | C10 | C11 | H34 | 3.0° | 0.2° |
| C10 | C9 | C8 | H32 | 5.4° | 0.0° |
| C15 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C15 | C14 | C13 | 1.0° | 0.0° |
| C10 | C15 | C14 | N16 | 178.4° | 180.0° |
| C10 | C15 | N16 | C24 | 154.2° | 120.0° |
| C10 | C15 | N16 | C27 | 72.8° | 122.6° |
| C15 | C10 | C11 | H34 | 179.0° | 180.0° |
| C15 | C10 | C9 | H33 | 48.2° | 0.0° |
| C10 | C15 | C14 | H36 | 178.9° | 180.0° |
| C10 | C11 | C12 | H34 | 180.0° | 180.0° |
| C10 | C11 | C12 | C17 | 177.5° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 1.5° | 0.0° |
| C11 | C10 | C15 | N16 | 180.0° | 180.0° |
| C11 | C10 | C9 | H33 | 127.5° | 179.8° |
| C11 | C12 | C17 | C13 | 177.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C17 | O18 | 25.3° | 0.1° |
| C11 | C12 | C17 | N19 | 156.9° | 180.0° |
| C11 | C12 | C13 | H35 | 179.6° | 179.9° |
| C17 | C12 | C13 | C14 | 177.8° | 179.9° |
| C12 | C17 | O18 | N19 | 177.7° | 179.9° |
| C17 | C12 | C11 | H34 | 2.5° | 0.1° |
| C17 | C12 | C13 | H35 | 2.2° | 0.1° |
| C12 | C17 | N19 | H37 | 177.8° | 180.0° |
| C12 | C17 | N19 | H38 | 2.2° | 0.0° |
| C12 | C13 | C14 | H35 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | O18 | 152.3° | 180.0° |
| C13 | C12 | C17 | N19 | 25.6° | 0.0° |
| C13 | C12 | C11 | H34 | 180.0° | 180.0° |
| C12 | C13 | C14 | H36 | 179.9° | 180.0° |
| C13 | C14 | C15 | H36 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 179.5° | 180.0° |
| C14 | C15 | N16 | C24 | 27.3° | 60.0° |
| C14 | C15 | N16 | C27 | 105.7° | 57.4° |
| C15 | C14 | C13 | H35 | 179.9° | 179.9° |
| C15 | N16 | C24 | C27 | 135.7° | 120.6° |
| C15 | N16 | C24 | C25 | 167.8° | 145.8° |
| C15 | N16 | C27 | C26 | 174.0° | 159.7° |
| C15 | N16 | C24 | H40 | 48.9° | 94.8° |
| C15 | N16 | C24 | H39 | 73.2° | 26.5° |
| C15 | N16 | C27 | H46 | 67.1° | 41.3° |
| C15 | N16 | C27 | H45 | 55.1° | 81.7° |
| N16 | C15 | C14 | H36 | 0.5° | 0.0° |
| N16 | C24 | C25 | H40 | 119.0° | 119.4° |
| N16 | C24 | C25 | H39 | 119.0° | 119.5° |
| N16 | C24 | C25 | C26 | 14.2° | 1.2° |
| C24 | N16 | C27 | C26 | 36.8° | 39.2° |
| N16 | C24 | H40 | H39 | 123.0° | 121.3° |
| N16 | C24 | C25 | H41 | 133.7° | 120.2° |
| N16 | C24 | C25 | H42 | 105.4° | 117.7° |
| C24 | N16 | C27 | H46 | 155.7° | 79.3° |
| C24 | N16 | C27 | H45 | 82.1° | 157.7° |
| C27 | N16 | C24 | C25 | 32.1° | 25.3° |
| N16 | C27 | C26 | C25 | 25.6° | 37.4° |
| N16 | C27 | C26 | H46 | 118.9° | 118.4° |
| N16 | C27 | C26 | H45 | 118.9° | 118.6° |
| C27 | N16 | C24 | H40 | 86.9° | 144.6° |
| C27 | N16 | C24 | H39 | 151.1° | 94.1° |
| N16 | C27 | C26 | H44 | 145.0° | 155.7° |
| N16 | C27 | C26 | H43 | 93.8° | 80.9° |
| N16 | C27 | H46 | H45 | 123.1° | 123.1° |
| O18 | C17 | N19 | H37 | 0.0° | 0.0° |
| O18 | C17 | N19 | H38 | 180.0° | 179.9° |
| C17 | N19 | H37 | H38 | 179.9° | 179.9° |
| F21 | C20 | F22 | F23 | 120.2° | 120.0° |
| C24 | C25 | C26 | H41 | 119.6° | 119.0° |
| C24 | C25 | C26 | H42 | 119.6° | 118.9° |
| C24 | C25 | C26 | C27 | 7.1° | 22.0° |
| C25 | C24 | H40 | H39 | 122.9° | 121.1° |
| C24 | C25 | H41 | H42 | 121.3° | 122.1° |
| C24 | C25 | C26 | H44 | 126.5° | 140.3° |
| C24 | C25 | C26 | H43 | 112.2° | 96.3° |
| C25 | C26 | C27 | H44 | 119.4° | 118.3° |
| C25 | C26 | C27 | H43 | 119.4° | 118.4° |
| C26 | C25 | C24 | H40 | 104.8° | 120.5° |
| C26 | C25 | C24 | H39 | 133.2° | 118.3° |
| C26 | C25 | H41 | H42 | 121.3° | 122.1° |
| C25 | C26 | H44 | H43 | 121.8° | 123.3° |
| C25 | C26 | C27 | H46 | 144.5° | 81.0° |
| C25 | C26 | C27 | H45 | 93.3° | 156.0° |
| C27 | C26 | C25 | H41 | 112.4° | 97.0° |
| C27 | C26 | C25 | H42 | 126.7° | 140.9° |
| C27 | C26 | H44 | H43 | 121.8° | 123.2° |
| C26 | C27 | H46 | H45 | 123.1° | 123.0° |
| H35 | C13 | C14 | H36 | 0.1° | 0.1° |
| H40 | C24 | C25 | H41 | 14.7° | 120.4° |
| H40 | C24 | C25 | H42 | 135.6° | 1.6° |
| H39 | C24 | C25 | H41 | 107.3° | 0.7° |
| H39 | C24 | C25 | H42 | 13.6° | 122.8° |
| H41 | C25 | C26 | H44 | 7.0° | 21.3° |
| H41 | C25 | C26 | H43 | 128.2° | 144.6° |
| H42 | C25 | C26 | H44 | 113.9° | 100.8° |
| H42 | C25 | C26 | H43 | 7.3° | 22.5° |
| H44 | C26 | C27 | H46 | 96.1° | 37.3° |
| H44 | C26 | C27 | H45 | 26.1° | 85.6° |
| H43 | C26 | C27 | H46 | 25.1° | 160.6° |
| H43 | C26 | C27 | H45 | 147.3° | 37.7° |
| H28 | C1 | C6 | H31 | 2.8° | 0.2° |
| H29 | C3 | C4 | H30 | 1.5° | 0.1° |
| H32 | C8 | C9 | H33 | 174.6° | 179.9° |
