YOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N15 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.39Å | 1.41Å | |
| C16 | N17 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | N25 | sing | 1.34Å | 1.37Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.41Å | |
| N18 | C24 | sing | 1.36Å | 1.35Å | Aromatic |
| C19 | O20 | doub | 1.22Å | 1.23Å | |
| C19 | C21 | sing | 1.41Å | 1.45Å | |
| C21 | C22 | doub | 1.35Å | 1.36Å | |
| C22 | N23 | sing | 1.36Å | 1.38Å | |
| C22 | C26 | sing | 1.51Å | 1.50Å | |
| N23 | C24 | sing | 1.37Å | 1.36Å | |
| C24 | N25 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C5 | H32 | sing | 1.08Å | 1.08Å | |
| C6 | H33 | sing | 1.08Å | 1.08Å | |
| N15 | H38 | sing | 0.97Å | 1.00Å | |
| N23 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.5° | 119.9° |
| C2 | C1 | C7 | 121.3° | 120.0° |
| C1 | C2 | N15 | 115.5° | 109.5° |
| C1 | C2 | H30 | 108.0° | 109.4° |
| C1 | C2 | H29 | 108.0° | 109.5° |
| C3 | C1 | C7 | 117.2° | 120.1° |
| C1 | C3 | C4 | 122.1° | 119.9° |
| C1 | C3 | H31 | 118.9° | 120.0° |
| C1 | C7 | C6 | 121.9° | 120.2° |
| C1 | C7 | CL8 | 120.0° | 119.9° |
| C2 | N15 | C16 | 122.1° | 120.0° |
| N15 | C2 | H30 | 107.9° | 109.5° |
| N15 | C2 | H29 | 107.9° | 109.5° |
| C2 | N15 | H38 | 106.2° | 120.0° |
| C3 | C4 | C5 | 118.3° | 119.7° |
| C3 | C4 | C9 | 120.4° | 120.1° |
| C4 | C3 | H31 | 119.0° | 120.1° |
| C5 | C4 | C9 | 121.2° | 120.1° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H32 | 119.6° | 120.0° |
| C4 | C9 | C10 | 121.4° | 120.9° |
| C4 | C9 | C14 | 121.5° | 120.9° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C6 | C5 | H32 | 119.6° | 120.1° |
| C5 | C6 | H33 | 120.1° | 119.9° |
| C6 | C7 | CL8 | 118.0° | 119.8° |
| C7 | C6 | H33 | 120.2° | 120.0° |
| C10 | C9 | C14 | 117.1° | 118.2° |
| C9 | C10 | C11 | 119.4° | 119.0° |
| C9 | C10 | H34 | 120.3° | 120.4° |
| C9 | C14 | C13 | 119.3° | 119.0° |
| C9 | C14 | H37 | 120.3° | 120.5° |
| C10 | C11 | N12 | 123.6° | 120.9° |
| C11 | C10 | H34 | 120.3° | 120.5° |
| C10 | C11 | H35 | 118.2° | 119.6° |
| C11 | N12 | C13 | 116.8° | 122.0° |
| N12 | C11 | H35 | 118.2° | 119.5° |
| N12 | C13 | C14 | 123.7° | 120.8° |
| N12 | C13 | H36 | 118.2° | 119.5° |
| C14 | C13 | H36 | 118.1° | 119.6° |
| C13 | C14 | H37 | 120.3° | 120.5° |
| N15 | C16 | N17 | 123.3° | 125.4° |
| N15 | C16 | N25 | 119.5° | 125.4° |
| C16 | N15 | H38 | 106.2° | 120.0° |
| N17 | C16 | N25 | 117.2° | 109.2° |
| C16 | N17 | N18 | 100.2° | 106.9° |
| C16 | N25 | C24 | 101.4° | 109.8° |
| N17 | N18 | C19 | 125.5° | 133.0° |
| N17 | N18 | C24 | 109.9° | 106.5° |
| C19 | N18 | C24 | 124.6° | 120.4° |
| N18 | C19 | O20 | 120.3° | 120.2° |
| N18 | C19 | C21 | 113.0° | 119.7° |
| N18 | C24 | N23 | 119.8° | 120.0° |
| N18 | C24 | N25 | 111.2° | 107.6° |
| O20 | C19 | C21 | 126.7° | 120.1° |
| C19 | C21 | C22 | 122.3° | 119.6° |
| C19 | C21 | H39 | 118.8° | 120.2° |
| C21 | C22 | N23 | 119.9° | 120.0° |
| C21 | C22 | C26 | 125.0° | 120.0° |
| C22 | C21 | H39 | 118.8° | 120.3° |
| N23 | C22 | C26 | 115.1° | 120.0° |
| C22 | N23 | C24 | 120.4° | 120.3° |
| C22 | N23 | H40 | 119.8° | 119.8° |
| C22 | C26 | C27 | 115.4° | 109.5° |
| C22 | C26 | H42 | 108.0° | 109.5° |
| C22 | C26 | H41 | 107.9° | 109.5° |
| N23 | C24 | N25 | 129.1° | 132.4° |
| C24 | N23 | H40 | 119.8° | 119.9° |
| C26 | C27 | C28 | 113.7° | 109.5° |
| C27 | C26 | H42 | 108.0° | 109.5° |
| C27 | C26 | H41 | 108.0° | 109.5° |
| C26 | C27 | H44 | 108.4° | 109.5° |
| C26 | C27 | H43 | 108.4° | 109.5° |
| C28 | C27 | H44 | 108.4° | 109.4° |
| C28 | C27 | H43 | 108.4° | 109.4° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| C27 | C28 | H45 | 109.5° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.4° |
| H44 | C27 | H43 | 109.5° | 109.5° |
| H47 | C28 | H46 | 109.5° | 109.5° |
| H47 | C28 | H45 | 109.4° | 109.5° |
| H46 | C28 | H45 | 109.5° | 109.4° |
| H30 | C2 | H29 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C7 | 179.1° | 179.8° |
| C1 | C2 | N15 | H30 | 120.9° | 120.0° |
| C1 | C2 | N15 | H29 | 120.9° | 120.1° |
| C2 | C1 | C3 | C4 | 179.4° | 180.0° |
| C2 | C1 | C7 | C6 | 179.6° | 179.7° |
| C2 | C1 | C7 | CL8 | 0.1° | 0.1° |
| C1 | C2 | N15 | C16 | 76.8° | 180.0° |
| C1 | C2 | H30 | H29 | 117.3° | 120.0° |
| C2 | C1 | C3 | H31 | 0.6° | 0.0° |
| C1 | C2 | N15 | H38 | 45.0° | 0.0° |
| C3 | C1 | C2 | N15 | 1.3° | 105.0° |
| C1 | C3 | C4 | H31 | 180.0° | 180.0° |
| C1 | C3 | C4 | C5 | 1.2° | 0.0° |
| C1 | C3 | C4 | C9 | 179.5° | 180.0° |
| C3 | C1 | C7 | C6 | 1.2° | 0.5° |
| C3 | C1 | C7 | CL8 | 179.1° | 179.7° |
| C3 | C1 | C2 | H30 | 122.2° | 135.0° |
| C3 | C1 | C2 | H29 | 119.6° | 15.1° |
| C7 | C1 | C2 | N15 | 179.6° | 75.2° |
| C7 | C1 | C3 | C4 | 1.4° | 0.2° |
| C1 | C7 | C6 | C5 | 0.9° | 0.5° |
| C1 | C7 | C6 | CL8 | 179.7° | 179.8° |
| C7 | C1 | C2 | H30 | 58.7° | 44.8° |
| C7 | C1 | C2 | H29 | 59.5° | 164.8° |
| C7 | C1 | C3 | H31 | 178.6° | 179.8° |
| C1 | C7 | C6 | H33 | 179.1° | 179.8° |
| C2 | N15 | C16 | H38 | 121.8° | 180.0° |
| C2 | N15 | C16 | N17 | 171.1° | 0.0° |
| C2 | N15 | C16 | N25 | 7.9° | 179.7° |
| N15 | C2 | H30 | H29 | 117.2° | 120.0° |
| C3 | C4 | C5 | C9 | 178.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C9 | C10 | 26.2° | 180.0° |
| C3 | C4 | C9 | C14 | 155.6° | 0.0° |
| C3 | C4 | C5 | H32 | 179.1° | 180.0° |
| C4 | C5 | C6 | H32 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.7° | 0.2° |
| C5 | C4 | C9 | C10 | 152.1° | 0.1° |
| C5 | C4 | C9 | C14 | 26.2° | 179.9° |
| C5 | C4 | C3 | H31 | 178.7° | 179.9° |
| C4 | C5 | C6 | H33 | 179.3° | 180.0° |
| C9 | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C9 | C10 | C14 | 178.3° | 180.0° |
| C4 | C9 | C10 | C11 | 178.7° | 180.0° |
| C4 | C9 | C14 | C13 | 179.2° | 179.5° |
| C4 | C9 | C10 | H34 | 1.3° | 0.3° |
| C4 | C9 | C14 | H37 | 0.8° | 0.4° |
| C9 | C4 | C3 | H31 | 0.4° | 0.0° |
| C9 | C4 | C5 | H32 | 0.9° | 0.0° |
| C5 | C6 | C7 | H33 | 180.0° | 179.7° |
| C5 | C6 | C7 | CL8 | 179.4° | 179.7° |
| C7 | C6 | C5 | H32 | 179.3° | 179.8° |
| CL8 | C7 | C6 | H33 | 0.6° | 0.0° |
| C9 | C10 | C11 | H34 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 0.0° | 0.3° |
| C10 | C9 | C14 | C13 | 0.9° | 0.5° |
| C9 | C10 | C11 | H35 | 180.0° | 179.7° |
| C10 | C9 | C14 | H37 | 179.1° | 179.6° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | N12 | 1.0° | 0.7° |
| C9 | C14 | C13 | H37 | 180.0° | 179.9° |
| C14 | C9 | C10 | H34 | 179.6° | 179.7° |
| C9 | C14 | C13 | H36 | 178.9° | 180.0° |
| C10 | C11 | N12 | H35 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | N12 | C13 | C14 | 0.6° | 0.5° |
| N12 | C11 | C10 | H34 | 180.0° | 180.0° |
| C11 | N12 | C13 | H36 | 179.3° | 179.8° |
| N12 | C13 | C14 | H36 | 180.0° | 179.3° |
| C13 | N12 | C11 | H35 | 179.9° | 180.0° |
| N12 | C13 | C14 | H37 | 179.0° | 179.3° |
| N15 | C16 | N17 | N25 | 179.0° | 179.7° |
| N15 | C16 | N17 | N18 | 179.8° | 179.8° |
| N15 | C16 | N25 | C24 | 179.5° | 179.8° |
| C16 | N15 | C2 | H30 | 162.3° | 60.0° |
| C16 | N15 | C2 | H29 | 44.1° | 60.0° |
| C16 | N17 | N18 | C19 | 179.8° | 180.0° |
| C16 | N17 | N18 | C24 | 0.8° | 0.0° |
| N17 | C16 | N25 | C24 | 0.4° | 0.0° |
| N17 | C16 | N15 | H38 | 49.3° | 180.0° |
| N25 | C16 | N17 | N18 | 0.8° | 0.1° |
| C16 | N25 | C24 | N18 | 0.1° | 0.0° |
| C16 | N25 | C24 | N23 | 179.7° | 179.9° |
| N25 | C16 | N15 | H38 | 129.7° | 0.3° |
| N17 | N18 | C19 | C24 | 178.9° | 179.9° |
| N17 | N18 | C19 | O20 | 0.3° | 0.1° |
| N17 | N18 | C19 | C21 | 178.6° | 179.9° |
| N17 | N18 | C24 | N23 | 179.2° | 179.9° |
| N17 | N18 | C24 | N25 | 0.6° | 0.0° |
| N18 | C19 | O20 | C21 | 178.7° | 180.0° |
| N18 | C19 | C21 | C22 | 1.0° | 0.0° |
| C19 | N18 | C24 | N23 | 0.1° | 0.0° |
| C19 | N18 | C24 | N25 | 179.7° | 180.0° |
| N18 | C19 | C21 | H39 | 179.0° | 180.0° |
| C24 | N18 | C19 | O20 | 179.2° | 180.0° |
| C24 | N18 | C19 | C21 | 0.3° | 0.0° |
| N18 | C24 | N23 | C22 | 0.0° | 0.0° |
| N18 | C24 | N23 | N25 | 179.8° | 179.9° |
| N18 | C24 | N23 | H40 | 180.0° | 180.0° |
| O20 | C19 | C21 | C22 | 179.8° | 180.0° |
| O20 | C19 | C21 | H39 | 0.2° | 0.1° |
| C19 | C21 | C22 | H39 | 180.0° | 180.0° |
| C19 | C21 | C22 | N23 | 1.2° | 0.0° |
| C19 | C21 | C22 | C26 | 179.8° | 180.0° |
| C21 | C22 | N23 | C26 | 179.1° | 180.0° |
| C21 | C22 | N23 | C24 | 0.7° | 0.0° |
| C21 | C22 | C26 | C27 | 105.8° | 95.0° |
| C21 | C22 | C26 | H42 | 133.3° | 144.9° |
| C21 | C22 | C26 | H41 | 15.0° | 25.0° |
| C21 | C22 | N23 | H40 | 179.3° | 180.0° |
| C22 | N23 | C24 | H40 | 180.0° | 180.0° |
| C22 | N23 | C24 | N25 | 179.8° | 179.9° |
| N23 | C22 | C26 | C27 | 75.2° | 85.0° |
| N23 | C22 | C21 | H39 | 178.8° | 180.0° |
| N23 | C22 | C26 | H42 | 45.7° | 35.0° |
| N23 | C22 | C26 | H41 | 164.0° | 155.0° |
| C26 | C22 | N23 | C24 | 179.8° | 180.0° |
| C22 | C26 | C27 | H42 | 120.8° | 120.0° |
| C22 | C26 | C27 | H41 | 120.8° | 120.0° |
| C22 | C26 | C27 | C28 | 71.3° | 180.0° |
| C26 | C22 | C21 | H39 | 0.2° | 0.0° |
| C22 | C26 | H42 | H41 | 117.3° | 120.0° |
| C22 | C26 | C27 | H44 | 49.3° | 60.0° |
| C22 | C26 | C27 | H43 | 168.1° | 60.0° |
| C26 | C22 | N23 | H40 | 0.2° | 0.0° |
| N25 | C24 | N23 | H40 | 0.2° | 0.1° |
| C26 | C27 | C28 | H44 | 120.7° | 120.0° |
| C26 | C27 | C28 | H43 | 120.6° | 120.0° |
| C27 | C26 | H42 | H41 | 117.3° | 120.0° |
| C26 | C27 | H44 | H43 | 118.1° | 120.1° |
| C26 | C27 | C28 | H47 | 180.0° | 60.0° |
| C26 | C27 | C28 | H46 | 60.0° | 60.1° |
| C26 | C27 | C28 | H45 | 60.0° | 180.0° |
| C28 | C27 | C26 | H42 | 167.8° | 60.0° |
| C28 | C27 | C26 | H41 | 49.5° | 60.0° |
| C28 | C27 | H44 | H43 | 118.1° | 119.9° |
| C27 | C28 | H47 | H46 | 120.0° | 120.0° |
| C27 | C28 | H47 | H45 | 120.0° | 120.0° |
| C27 | C28 | H46 | H45 | 120.0° | 120.0° |
| H34 | C10 | C11 | H35 | 0.0° | 0.1° |
| H36 | C13 | C14 | H37 | 1.1° | 0.1° |
| H42 | C26 | C27 | H44 | 71.5° | 179.9° |
| H42 | C26 | C27 | H43 | 47.2° | 60.0° |
| H41 | C26 | C27 | H44 | 170.2° | 60.0° |
| H41 | C26 | C27 | H43 | 71.1° | 180.0° |
| H44 | C27 | C28 | H47 | 59.3° | 180.0° |
| H44 | C27 | C28 | H46 | 179.4° | 59.9° |
| H44 | C27 | C28 | H45 | 60.6° | 60.0° |
| H43 | C27 | C28 | H47 | 59.4° | 60.0° |
| H43 | C27 | C28 | H46 | 60.6° | 179.9° |
| H43 | C27 | C28 | H45 | 179.4° | 60.0° |
| H47 | C28 | H46 | H45 | 120.0° | 120.0° |
| H30 | C2 | N15 | H38 | 75.9° | 120.0° |
| H29 | C2 | N15 | H38 | 165.9° | 120.1° |
| H32 | C5 | C6 | H33 | 0.7° | 0.0° |
