74Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.52Å | |
| C10 | C9 | sing | 1.55Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C2 | N23 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C9 | N8 | sing | 1.45Å | 1.49Å | |
| N23 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C15 | N16 | sing | 1.38Å | 1.40Å | |
| N8 | C6 | sing | 1.35Å | 1.38Å | |
| N8 | C14 | sing | 1.48Å | 1.46Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C18 | O22 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| O22 | C21 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| N16 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.5° | 119.4° |
| C1 | C2 | N23 | 119.1° | 119.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C3 | C4 | 118.7° | 119.5° |
| C3 | C2 | N23 | 121.4° | 121.2° |
| C2 | C3 | H12 | 120.7° | 120.2° |
| C3 | C4 | C5 | 119.3° | 118.4° |
| C3 | C4 | H1 | 120.4° | 120.8° |
| C4 | C3 | H12 | 120.7° | 120.3° |
| C11 | C10 | C9 | 113.4° | 110.3° |
| C10 | C11 | C12 | 111.7° | 114.3° |
| C11 | C10 | H2 | 108.5° | 109.3° |
| C11 | C10 | H3 | 108.5° | 109.4° |
| C10 | C11 | H15 | 108.9° | 108.5° |
| C10 | C11 | H16 | 108.9° | 108.5° |
| C10 | C9 | N8 | 112.2° | 109.6° |
| C9 | C10 | H2 | 108.5° | 109.3° |
| C9 | C10 | H3 | 108.5° | 109.3° |
| C10 | C9 | H13 | 108.8° | 109.5° |
| C10 | C9 | H14 | 108.8° | 109.5° |
| C11 | C12 | C13 | 116.1° | 109.4° |
| C12 | C11 | H15 | 108.9° | 108.5° |
| C12 | C11 | H16 | 108.9° | 108.5° |
| C11 | C12 | H17 | 107.8° | 109.5° |
| C11 | C12 | H18 | 107.8° | 109.5° |
| C2 | N23 | C15 | 122.9° | 121.8° |
| C4 | C5 | C15 | 118.9° | 118.8° |
| C4 | C5 | C6 | 121.2° | 120.6° |
| C5 | C4 | H1 | 120.3° | 120.8° |
| C12 | C13 | C14 | 111.3° | 110.1° |
| C12 | C13 | H4 | 109.0° | 109.4° |
| C12 | C13 | H5 | 109.0° | 109.2° |
| C13 | C12 | H17 | 107.8° | 109.5° |
| C13 | C12 | H18 | 107.8° | 109.5° |
| C9 | N8 | C6 | 121.3° | 118.6° |
| C9 | N8 | C14 | 119.2° | 122.7° |
| N8 | C9 | H13 | 108.8° | 109.4° |
| N8 | C9 | H14 | 108.8° | 109.4° |
| N23 | C15 | C5 | 118.9° | 120.4° |
| N23 | C15 | N16 | 120.5° | 119.8° |
| C15 | C5 | C6 | 119.9° | 120.6° |
| C5 | C15 | N16 | 120.6° | 119.8° |
| C5 | C6 | N8 | 123.7° | 120.0° |
| C5 | C6 | O7 | 115.9° | 120.0° |
| C15 | N16 | C17 | 120.4° | 120.0° |
| C15 | N16 | H23 | 106.7° | 120.0° |
| C6 | N8 | C14 | 119.5° | 118.6° |
| N8 | C6 | O7 | 120.3° | 120.0° |
| N8 | C14 | C13 | 112.9° | 112.2° |
| N8 | C14 | H19 | 108.6° | 109.0° |
| N8 | C14 | H20 | 108.6° | 109.0° |
| C14 | C13 | H4 | 109.0° | 109.4° |
| C14 | C13 | H5 | 109.0° | 109.3° |
| C13 | C14 | H19 | 108.6° | 108.9° |
| C13 | C14 | H20 | 108.6° | 108.9° |
| N16 | C17 | C18 | 115.0° | 109.5° |
| N16 | C17 | H6 | 108.1° | 109.5° |
| N16 | C17 | H22 | 108.1° | 109.5° |
| C17 | N16 | H23 | 106.7° | 120.0° |
| C17 | C18 | C19 | 125.0° | 125.8° |
| C17 | C18 | O22 | 127.2° | 125.8° |
| C18 | C17 | H6 | 108.1° | 109.4° |
| C18 | C17 | H22 | 108.0° | 109.4° |
| C19 | C18 | O22 | 107.8° | 108.4° |
| C18 | C19 | C20 | 107.6° | 106.9° |
| C18 | C19 | H21 | 126.2° | 126.5° |
| C18 | O22 | C21 | 109.6° | 109.5° |
| C19 | C20 | C21 | 106.4° | 106.9° |
| C19 | C20 | H7 | 126.8° | 126.6° |
| C20 | C19 | H21 | 126.2° | 126.6° |
| O22 | C21 | C20 | 108.6° | 108.4° |
| O22 | C21 | H8 | 125.7° | 125.8° |
| C21 | C20 | H7 | 126.8° | 126.5° |
| C20 | C21 | H8 | 125.7° | 125.8° |
| H2 | C10 | H3 | 109.5° | 109.2° |
| H4 | C13 | H5 | 109.4° | 109.4° |
| H6 | C17 | H22 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 108.3° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N23 | 180.0° | 179.1° |
| C1 | C2 | C3 | C4 | 179.7° | 179.7° |
| C1 | C2 | N23 | C15 | 179.9° | 180.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 0.3° | 0.8° |
| C2 | C3 | C4 | H12 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | N23 | C15 | 0.0° | 0.8° |
| C2 | C3 | C4 | H1 | 179.2° | 179.8° |
| C3 | C2 | C1 | H9 | 180.0° | 90.8° |
| C3 | C2 | C1 | H10 | 60.0° | 29.1° |
| C3 | C2 | C1 | H11 | 60.0° | 149.1° |
| C4 | C3 | C2 | N23 | 0.3° | 0.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C15 | 1.0° | 0.3° |
| C3 | C4 | C5 | C6 | 179.9° | 179.7° |
| C11 | C10 | C9 | H2 | 120.6° | 120.2° |
| C11 | C10 | C9 | H3 | 120.6° | 120.3° |
| C10 | C11 | C12 | H15 | 120.3° | 121.3° |
| C10 | C11 | C12 | H16 | 120.3° | 121.3° |
| C10 | C11 | C12 | C13 | 87.7° | 85.0° |
| C11 | C10 | C9 | N8 | 60.5° | 71.2° |
| C11 | C10 | H2 | H3 | 118.2° | 119.6° |
| C11 | C10 | C9 | H13 | 59.9° | 48.8° |
| C11 | C10 | C9 | H14 | 179.1° | 168.7° |
| C10 | C11 | H15 | H16 | 119.0° | 117.6° |
| C10 | C11 | C12 | H17 | 33.2° | 155.0° |
| C10 | C11 | C12 | H18 | 151.3° | 35.0° |
| C9 | C10 | C11 | C12 | 54.3° | 62.8° |
| C10 | C9 | N8 | H13 | 120.4° | 120.1° |
| C10 | C9 | N8 | H14 | 120.4° | 120.0° |
| C10 | C9 | N8 | C6 | 86.1° | 89.3° |
| C10 | C9 | N8 | C14 | 92.2° | 90.7° |
| C9 | C10 | H2 | H3 | 118.2° | 119.5° |
| C10 | C9 | H13 | H14 | 118.8° | 120.0° |
| C9 | C10 | C11 | H15 | 174.6° | 175.9° |
| C9 | C10 | C11 | H16 | 66.0° | 58.5° |
| C11 | C12 | C13 | H17 | 121.0° | 119.9° |
| C11 | C12 | C13 | H18 | 121.0° | 120.0° |
| C11 | C12 | C13 | C14 | 84.8° | 91.9° |
| C12 | C11 | C10 | H2 | 174.9° | 57.4° |
| C12 | C11 | C10 | H3 | 66.3° | 177.0° |
| C11 | C12 | C13 | H4 | 154.9° | 147.9° |
| C11 | C12 | C13 | H5 | 35.5° | 28.2° |
| C12 | C11 | H15 | H16 | 119.0° | 117.6° |
| C11 | C12 | H17 | H18 | 117.0° | 120.0° |
| C2 | N23 | C15 | C5 | 0.1° | 0.5° |
| C2 | N23 | C15 | N16 | 180.0° | 179.4° |
| N23 | C2 | C1 | H9 | 0.0° | 90.0° |
| N23 | C2 | C1 | H10 | 120.0° | 150.0° |
| N23 | C2 | C1 | H11 | 120.0° | 30.0° |
| N23 | C2 | C3 | H12 | 179.6° | 180.0° |
| C4 | C5 | C15 | N23 | 0.6° | 0.0° |
| C4 | C5 | C15 | C6 | 179.0° | 180.0° |
| C4 | C5 | C15 | N16 | 179.6° | 179.9° |
| C4 | C5 | C6 | N8 | 81.9° | 62.4° |
| C4 | C5 | C6 | O7 | 99.0° | 117.6° |
| C5 | C4 | C3 | H12 | 179.1° | 179.5° |
| C12 | C13 | C14 | N8 | 15.8° | 40.5° |
| C12 | C13 | C14 | H4 | 120.3° | 120.2° |
| C12 | C13 | C14 | H5 | 120.3° | 120.0° |
| C12 | C13 | H4 | H5 | 119.2° | 119.6° |
| C13 | C12 | C11 | H15 | 151.9° | 153.7° |
| C13 | C12 | C11 | H16 | 32.6° | 36.2° |
| C13 | C12 | H17 | H18 | 117.0° | 120.1° |
| C12 | C13 | C14 | H19 | 136.3° | 80.1° |
| C12 | C13 | C14 | H20 | 104.7° | 161.3° |
| C9 | N8 | C6 | C5 | 1.5° | 3.8° |
| C9 | N8 | C6 | C14 | 178.3° | 180.0° |
| C9 | N8 | C14 | C13 | 63.3° | 42.1° |
| C9 | N8 | C6 | O7 | 179.5° | 176.2° |
| N8 | C9 | C10 | H2 | 178.9° | 49.0° |
| N8 | C9 | C10 | H3 | 60.1° | 168.5° |
| N8 | C9 | H13 | H14 | 118.8° | 119.9° |
| C9 | N8 | C14 | H19 | 57.2° | 162.8° |
| C9 | N8 | C14 | H20 | 176.1° | 78.6° |
| N23 | C15 | C5 | N16 | 179.9° | 179.9° |
| N23 | C15 | C5 | C6 | 179.6° | 179.9° |
| N23 | C15 | N16 | C17 | 62.7° | 5.1° |
| N23 | C15 | N16 | H23 | 58.8° | 174.9° |
| C15 | C5 | C6 | N8 | 99.1° | 117.7° |
| C15 | C5 | C6 | O7 | 79.9° | 62.3° |
| C5 | C15 | N16 | C17 | 117.2° | 175.0° |
| C15 | C5 | C4 | H1 | 179.1° | 179.9° |
| C5 | C15 | N16 | H23 | 121.3° | 5.0° |
| C6 | C5 | C15 | N16 | 0.6° | 0.0° |
| C5 | C6 | N8 | O7 | 179.0° | 180.0° |
| C5 | C6 | N8 | C14 | 179.8° | 176.1° |
| C6 | C5 | C4 | H1 | 0.1° | 0.1° |
| C15 | N16 | C17 | H23 | 121.5° | 180.0° |
| C15 | N16 | C17 | C18 | 166.5° | 180.0° |
| C15 | N16 | C17 | H6 | 45.7° | 60.0° |
| C15 | N16 | C17 | H22 | 72.7° | 60.0° |
| C6 | N8 | C14 | C13 | 115.0° | 137.8° |
| C6 | N8 | C9 | H13 | 153.5° | 150.7° |
| C6 | N8 | C9 | H14 | 34.3° | 30.8° |
| C6 | N8 | C14 | H19 | 124.5° | 17.2° |
| C6 | N8 | C14 | H20 | 5.5° | 101.5° |
| N8 | C14 | C13 | H19 | 120.5° | 120.7° |
| N8 | C14 | C13 | H20 | 120.5° | 120.7° |
| C14 | N8 | C6 | O7 | 1.2° | 3.9° |
| N8 | C14 | C13 | H4 | 136.1° | 160.8° |
| N8 | C14 | C13 | H5 | 104.5° | 79.5° |
| C14 | N8 | C9 | H13 | 28.2° | 29.3° |
| C14 | N8 | C9 | H14 | 147.4° | 149.2° |
| N8 | C14 | H19 | H20 | 118.4° | 118.7° |
| C14 | C13 | H4 | H5 | 119.2° | 119.7° |
| C14 | C13 | C12 | H17 | 36.1° | 148.2° |
| C14 | C13 | C12 | H18 | 154.2° | 28.1° |
| C13 | C14 | H19 | H20 | 118.4° | 118.7° |
| N16 | C17 | C18 | H6 | 120.8° | 120.0° |
| N16 | C17 | C18 | H22 | 120.8° | 120.0° |
| N16 | C17 | C18 | C19 | 155.8° | 90.0° |
| N16 | C17 | C18 | O22 | 25.2° | 89.7° |
| N16 | C17 | H6 | H22 | 117.5° | 120.0° |
| C17 | C18 | C19 | O22 | 179.2° | 179.7° |
| C17 | C18 | C19 | C20 | 179.7° | 180.0° |
| C17 | C18 | O22 | C21 | 179.6° | 179.8° |
| C18 | C17 | H6 | H22 | 117.5° | 119.9° |
| C17 | C18 | C19 | H21 | 0.3° | 0.3° |
| C18 | C17 | N16 | H23 | 72.0° | 0.0° |
| C18 | C19 | C20 | H21 | 180.0° | 179.7° |
| C19 | C18 | O22 | C21 | 0.4° | 0.4° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C17 | H6 | 35.0° | 30.0° |
| C18 | C19 | C20 | H7 | 179.6° | 179.8° |
| C19 | C18 | C17 | H22 | 83.4° | 150.0° |
| O22 | C18 | C19 | C20 | 0.5° | 0.2° |
| C18 | O22 | C21 | C20 | 0.2° | 0.4° |
| O22 | C18 | C17 | H6 | 146.0° | 150.3° |
| C18 | O22 | C21 | H8 | 179.8° | 179.6° |
| O22 | C18 | C19 | H21 | 179.5° | 180.0° |
| O22 | C18 | C17 | H22 | 95.6° | 30.3° |
| C19 | C20 | C21 | O22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H7 | 180.0° | 179.8° |
| C19 | C20 | C21 | H8 | 179.9° | 179.8° |
| O22 | C21 | C20 | H8 | 180.0° | 179.9° |
| O22 | C21 | C20 | H7 | 179.9° | 180.0° |
| C21 | C20 | C19 | H21 | 179.6° | 179.7° |
| H1 | C4 | C3 | H12 | 0.8° | 0.4° |
| H2 | C10 | C9 | H13 | 60.7° | 169.0° |
| H2 | C10 | C9 | H14 | 58.5° | 71.0° |
| H2 | C10 | C11 | H15 | 64.8° | 63.9° |
| H2 | C10 | C11 | H16 | 54.6° | 178.7° |
| H3 | C10 | C9 | H13 | 179.5° | 71.5° |
| H3 | C10 | C9 | H14 | 60.3° | 48.5° |
| H3 | C10 | C11 | H15 | 54.1° | 55.7° |
| H3 | C10 | C11 | H16 | 173.4° | 61.8° |
| H4 | C13 | C12 | H17 | 84.2° | 28.0° |
| H4 | C13 | C12 | H18 | 33.9° | 92.1° |
| H4 | C13 | C14 | H19 | 103.4° | 40.1° |
| H4 | C13 | C14 | H20 | 15.6° | 78.5° |
| H5 | C13 | C12 | H17 | 156.4° | 91.7° |
| H5 | C13 | C12 | H18 | 85.5° | 148.2° |
| H5 | C13 | C14 | H19 | 16.0° | 159.9° |
| H5 | C13 | C14 | H20 | 135.0° | 41.3° |
| H6 | C17 | N16 | H23 | 167.2° | 120.0° |
| H7 | C20 | C21 | H8 | 0.1° | 0.0° |
| H7 | C20 | C19 | H21 | 0.3° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H15 | C11 | C12 | H17 | 87.1° | 33.8° |
| H15 | C11 | C12 | H18 | 31.0° | 86.3° |
| H16 | C11 | C12 | H17 | 153.5° | 83.7° |
| H16 | C11 | C12 | H18 | 88.4° | 156.3° |
| H22 | C17 | N16 | H23 | 48.8° | 120.0° |
