YMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| N15 | C16 | sing | 1.39Å | 1.40Å | |
| C16 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | N25 | sing | 1.34Å | 1.37Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.40Å | |
| N18 | C24 | sing | 1.36Å | 1.34Å | Aromatic |
| C19 | O20 | doub | 1.22Å | 1.23Å | |
| C19 | C21 | sing | 1.41Å | 1.46Å | |
| C21 | C22 | doub | 1.35Å | 1.37Å | |
| C22 | N23 | sing | 1.36Å | 1.38Å | |
| C22 | C26 | sing | 1.51Å | 1.50Å | |
| N23 | C24 | sing | 1.38Å | 1.37Å | |
| C24 | N25 | doub | 1.32Å | 1.32Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| N15 | H39 | sing | 0.97Å | 1.00Å | |
| N23 | H41 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 117.9° | 119.9° |
| F1 | C2 | C7 | 118.1° | 120.0° |
| C3 | C2 | C7 | 123.9° | 120.1° |
| C2 | C3 | C4 | 115.8° | 120.2° |
| C2 | C3 | C14 | 122.9° | 119.9° |
| C2 | C7 | C6 | 119.5° | 119.9° |
| C2 | C7 | H31 | 120.2° | 120.1° |
| C4 | C3 | C14 | 121.4° | 119.9° |
| C3 | C4 | C5 | 121.8° | 120.2° |
| C3 | C4 | H29 | 119.1° | 119.9° |
| C3 | C14 | N15 | 108.4° | 109.4° |
| C3 | C14 | H38 | 109.8° | 109.4° |
| C3 | C14 | H37 | 109.7° | 109.5° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C5 | C4 | H29 | 119.1° | 119.9° |
| C4 | C5 | H30 | 119.4° | 120.0° |
| C5 | C6 | C7 | 117.8° | 119.8° |
| C5 | C6 | C8 | 121.3° | 120.1° |
| C6 | C5 | H30 | 119.4° | 120.0° |
| C7 | C6 | C8 | 120.9° | 120.1° |
| C6 | C7 | H31 | 120.3° | 120.1° |
| C6 | C8 | C9 | 121.2° | 120.1° |
| C6 | C8 | C13 | 121.0° | 120.1° |
| C9 | C8 | C13 | 117.7° | 119.8° |
| C8 | C9 | C10 | 121.0° | 119.9° |
| C8 | C9 | H32 | 119.5° | 120.1° |
| C8 | C13 | C12 | 121.0° | 119.9° |
| C8 | C13 | H36 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | H33 | 119.9° | 119.9° |
| C10 | C9 | H32 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.3° |
| C11 | C10 | H33 | 119.9° | 120.0° |
| C10 | C11 | H34 | 120.2° | 119.8° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C12 | C11 | H34 | 120.1° | 119.9° |
| C11 | C12 | H35 | 119.9° | 120.0° |
| C12 | C13 | H36 | 119.5° | 120.1° |
| C13 | C12 | H35 | 119.9° | 119.9° |
| C14 | N15 | C16 | 121.5° | 120.0° |
| N15 | C14 | H38 | 109.7° | 109.5° |
| N15 | C14 | H37 | 109.7° | 109.5° |
| C14 | N15 | H39 | 106.4° | 120.0° |
| N15 | C16 | N17 | 124.2° | 125.4° |
| N15 | C16 | N25 | 118.4° | 125.4° |
| C16 | N15 | H39 | 106.4° | 120.0° |
| N17 | C16 | N25 | 117.4° | 109.2° |
| C16 | N17 | N18 | 99.9° | 106.9° |
| C16 | N25 | C24 | 100.8° | 109.7° |
| N17 | N18 | C19 | 124.4° | 133.0° |
| N17 | N18 | C24 | 110.0° | 106.6° |
| C19 | N18 | C24 | 125.5° | 120.4° |
| N18 | C19 | O20 | 119.9° | 120.2° |
| N18 | C19 | C21 | 112.6° | 119.7° |
| N18 | C24 | N23 | 119.4° | 120.1° |
| N18 | C24 | N25 | 111.8° | 107.6° |
| O20 | C19 | C21 | 127.5° | 120.2° |
| C19 | C21 | C22 | 122.2° | 119.6° |
| C19 | C21 | H40 | 118.9° | 120.3° |
| C21 | C22 | N23 | 119.7° | 120.1° |
| C21 | C22 | C26 | 125.2° | 120.0° |
| C22 | C21 | H40 | 118.9° | 120.2° |
| N23 | C22 | C26 | 115.0° | 120.0° |
| C22 | N23 | C24 | 120.5° | 120.2° |
| C22 | N23 | H41 | 119.7° | 119.9° |
| C22 | C26 | C27 | 116.0° | 109.5° |
| C22 | C26 | H43 | 107.8° | 109.5° |
| C22 | C26 | H42 | 107.8° | 109.4° |
| N23 | C24 | N25 | 128.8° | 132.3° |
| C24 | N23 | H41 | 119.8° | 119.9° |
| C26 | C27 | C28 | 114.8° | 109.5° |
| C27 | C26 | H43 | 107.8° | 109.5° |
| C27 | C26 | H42 | 107.8° | 109.5° |
| C26 | C27 | H45 | 108.1° | 109.5° |
| C26 | C27 | H44 | 108.1° | 109.5° |
| C28 | C27 | H45 | 108.1° | 109.4° |
| C28 | C27 | H44 | 108.1° | 109.5° |
| C27 | C28 | H48 | 109.5° | 109.4° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| H43 | C26 | H42 | 109.5° | 109.4° |
| H45 | C27 | H44 | 109.5° | 109.5° |
| H48 | C28 | H47 | 109.4° | 109.4° |
| H48 | C28 | H46 | 109.5° | 109.5° |
| H47 | C28 | H46 | 109.5° | 109.5° |
| H38 | C14 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.1° | 179.7° |
| F1 | C2 | C3 | C4 | 180.0° | 179.8° |
| F1 | C2 | C3 | C14 | 0.8° | 0.3° |
| F1 | C2 | C7 | C6 | 179.9° | 179.8° |
| F1 | C2 | C7 | H31 | 0.1° | 0.3° |
| C2 | C3 | C4 | C14 | 179.3° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C3 | C2 | C7 | C6 | 0.8° | 0.1° |
| C2 | C3 | C14 | N15 | 177.6° | 80.0° |
| C2 | C3 | C14 | H38 | 62.6° | 160.0° |
| C2 | C3 | C14 | H37 | 57.8° | 40.0° |
| C2 | C3 | C4 | H29 | 179.0° | 180.0° |
| C3 | C2 | C7 | H31 | 179.1° | 180.0° |
| C7 | C2 | C3 | C4 | 1.0° | 0.1° |
| C7 | C2 | C3 | C14 | 178.3° | 180.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.1° |
| C2 | C7 | C6 | H31 | 180.0° | 179.9° |
| C2 | C7 | C6 | C8 | 179.5° | 180.0° |
| C3 | C4 | C5 | H29 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C4 | C3 | C14 | N15 | 1.6° | 100.1° |
| C4 | C3 | C14 | H38 | 118.2° | 19.9° |
| C4 | C3 | C14 | H37 | 121.4° | 139.9° |
| C3 | C4 | C5 | H30 | 179.1° | 180.0° |
| C14 | C3 | C4 | C5 | 178.3° | 180.0° |
| C3 | C14 | N15 | H38 | 119.8° | 119.9° |
| C3 | C14 | N15 | H37 | 119.8° | 120.0° |
| C3 | C14 | N15 | C16 | 71.1° | 180.0° |
| C3 | C14 | H38 | H37 | 120.5° | 120.0° |
| C14 | C3 | C4 | H29 | 1.7° | 0.1° |
| C3 | C14 | N15 | H39 | 50.6° | 0.0° |
| C4 | C5 | C6 | H30 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.7° | 0.2° |
| C4 | C5 | C6 | C8 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.9° |
| C5 | C6 | C8 | C9 | 143.1° | 180.0° |
| C5 | C6 | C8 | C13 | 36.8° | 0.4° |
| C6 | C5 | C4 | H29 | 179.1° | 180.0° |
| C5 | C6 | C7 | H31 | 179.3° | 180.0° |
| C7 | C6 | C8 | C9 | 37.0° | 0.1° |
| C7 | C6 | C8 | C13 | 143.1° | 179.5° |
| C7 | C6 | C5 | H30 | 179.3° | 180.0° |
| C6 | C8 | C9 | C13 | 179.9° | 179.6° |
| C6 | C8 | C9 | C10 | 179.5° | 180.0° |
| C6 | C8 | C13 | C12 | 179.5° | 179.7° |
| C6 | C8 | C13 | H36 | 0.5° | 0.2° |
| C8 | C6 | C5 | H30 | 0.6° | 0.1° |
| C8 | C6 | C7 | H31 | 0.6° | 0.1° |
| C6 | C8 | C9 | H32 | 0.5° | 0.4° |
| C8 | C9 | C10 | H32 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C13 | C12 | 0.4° | 0.8° |
| C8 | C9 | C10 | H33 | 179.5° | 179.7° |
| C9 | C8 | C13 | H36 | 179.6° | 179.7° |
| C13 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | C13 | C12 | C11 | 0.5° | 0.5° |
| C8 | C13 | C12 | H36 | 180.0° | 179.5° |
| C8 | C13 | C12 | H35 | 179.6° | 179.6° |
| C13 | C8 | C9 | H32 | 179.6° | 180.0° |
| C9 | C10 | C11 | H33 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 0.6° | 0.3° |
| C9 | C10 | C11 | H34 | 179.4° | 179.7° |
| C10 | C11 | C12 | H34 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H35 | 179.5° | 179.9° |
| C11 | C10 | C9 | H32 | 179.5° | 179.5° |
| C11 | C12 | C13 | H35 | 180.0° | 179.9° |
| C12 | C11 | C10 | H33 | 179.5° | 180.0° |
| C11 | C12 | C13 | H36 | 179.5° | 180.0° |
| C13 | C12 | C11 | H34 | 179.5° | 180.0° |
| C14 | N15 | C16 | H39 | 121.7° | 179.9° |
| C14 | N15 | C16 | N17 | 173.4° | 0.0° |
| C14 | N15 | C16 | N25 | 6.8° | 179.7° |
| N15 | C14 | H38 | H37 | 120.5° | 120.1° |
| N15 | C16 | N17 | N25 | 179.8° | 179.8° |
| N15 | C16 | N17 | N18 | 178.2° | 179.8° |
| N15 | C16 | N25 | C24 | 179.0° | 179.7° |
| C16 | N15 | C14 | H38 | 169.1° | 60.0° |
| C16 | N15 | C14 | H37 | 48.7° | 60.0° |
| C16 | N17 | N18 | C19 | 179.1° | 179.9° |
| C16 | N17 | N18 | C24 | 1.7° | 0.0° |
| N17 | C16 | N25 | C24 | 0.8° | 0.0° |
| N17 | C16 | N15 | H39 | 51.7° | 179.9° |
| N25 | C16 | N17 | N18 | 1.6° | 0.0° |
| C16 | N25 | C24 | N18 | 0.4° | 0.0° |
| C16 | N25 | C24 | N23 | 179.2° | 180.0° |
| N25 | C16 | N15 | H39 | 128.5° | 0.3° |
| N17 | N18 | C19 | C24 | 177.0° | 179.9° |
| N17 | N18 | C19 | O20 | 0.6° | 0.0° |
| N17 | N18 | C19 | C21 | 179.0° | 179.9° |
| N17 | N18 | C24 | N23 | 179.7° | 180.0° |
| N17 | N18 | C24 | N25 | 1.4° | 0.0° |
| N18 | C19 | O20 | C21 | 179.5° | 180.0° |
| N18 | C19 | C21 | C22 | 0.0° | 0.0° |
| C19 | N18 | C24 | N23 | 2.3° | 0.0° |
| C19 | N18 | C24 | N25 | 178.8° | 180.0° |
| N18 | C19 | C21 | H40 | 180.0° | 180.0° |
| C24 | N18 | C19 | O20 | 177.7° | 180.0° |
| C24 | N18 | C19 | C21 | 1.9° | 0.0° |
| N18 | C24 | N23 | C22 | 0.6° | 0.0° |
| N18 | C24 | N23 | N25 | 178.7° | 180.0° |
| N18 | C24 | N23 | H41 | 179.4° | 180.0° |
| O20 | C19 | C21 | C22 | 179.6° | 180.0° |
| O20 | C19 | C21 | H40 | 0.4° | 0.1° |
| C19 | C21 | C22 | H40 | 180.0° | 179.9° |
| C19 | C21 | C22 | N23 | 1.5° | 0.0° |
| C19 | C21 | C22 | C26 | 178.9° | 180.0° |
| C21 | C22 | N23 | C26 | 177.7° | 180.0° |
| C21 | C22 | N23 | C24 | 1.2° | 0.0° |
| C21 | C22 | C26 | C27 | 102.0° | 95.0° |
| C21 | C22 | C26 | H43 | 137.1° | 145.0° |
| C21 | C22 | C26 | H42 | 18.9° | 25.1° |
| C21 | C22 | N23 | H41 | 178.8° | 180.0° |
| C22 | N23 | C24 | H41 | 180.0° | 180.0° |
| C22 | N23 | C24 | N25 | 179.3° | 180.0° |
| N23 | C22 | C26 | C27 | 80.5° | 85.0° |
| N23 | C22 | C21 | H40 | 178.5° | 180.0° |
| N23 | C22 | C26 | H43 | 40.5° | 35.1° |
| N23 | C22 | C26 | H42 | 158.6° | 155.0° |
| C26 | C22 | N23 | C24 | 178.9° | 180.0° |
| C22 | C26 | C27 | H43 | 120.9° | 120.0° |
| C22 | C26 | C27 | H42 | 120.9° | 120.0° |
| C22 | C26 | C27 | C28 | 64.6° | 180.0° |
| C26 | C22 | C21 | H40 | 1.1° | 0.1° |
| C22 | C26 | H43 | H42 | 117.1° | 119.9° |
| C22 | C26 | C27 | H45 | 56.1° | 60.0° |
| C22 | C26 | C27 | H44 | 174.6° | 60.0° |
| C26 | C22 | N23 | H41 | 1.1° | 0.0° |
| N25 | C24 | N23 | H41 | 0.7° | 0.0° |
| C26 | C27 | C28 | H45 | 120.8° | 120.0° |
| C26 | C27 | C28 | H44 | 120.8° | 120.0° |
| C27 | C26 | H43 | H42 | 117.0° | 120.0° |
| C26 | C27 | H45 | H44 | 117.6° | 120.0° |
| C26 | C27 | C28 | H48 | 180.0° | 60.0° |
| C26 | C27 | C28 | H47 | 60.0° | 60.0° |
| C26 | C27 | C28 | H46 | 60.0° | 180.0° |
| C28 | C27 | C26 | H43 | 174.4° | 60.0° |
| C28 | C27 | C26 | H42 | 56.3° | 60.0° |
| C28 | C27 | H45 | H44 | 117.6° | 120.0° |
| C27 | C28 | H48 | H47 | 120.0° | 119.9° |
| C27 | C28 | H48 | H46 | 120.0° | 120.0° |
| C27 | C28 | H47 | H46 | 120.0° | 120.0° |
| H33 | C10 | C11 | H34 | 0.6° | 0.1° |
| H33 | C10 | C9 | H32 | 0.5° | 0.2° |
| H34 | C11 | C12 | H35 | 0.5° | 0.1° |
| H36 | C13 | C12 | H35 | 0.5° | 0.1° |
| H43 | C26 | C27 | H45 | 64.8° | 180.0° |
| H43 | C26 | C27 | H44 | 53.7° | 60.0° |
| H42 | C26 | C27 | H45 | 177.1° | 60.0° |
| H42 | C26 | C27 | H44 | 64.5° | 180.0° |
| H45 | C27 | C28 | H48 | 59.2° | 180.0° |
| H45 | C27 | C28 | H47 | 179.2° | 60.1° |
| H45 | C27 | C28 | H46 | 60.8° | 60.0° |
| H44 | C27 | C28 | H48 | 59.2° | 60.0° |
| H44 | C27 | C28 | H47 | 60.8° | 179.9° |
| H44 | C27 | C28 | H46 | 179.2° | 60.0° |
| H48 | C28 | H47 | H46 | 119.9° | 120.0° |
| H38 | C14 | N15 | H39 | 69.2° | 119.9° |
| H37 | C14 | N15 | H39 | 170.4° | 120.0° |
| H29 | C4 | C5 | H30 | 0.9° | 0.2° |
