A1A4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL30 | C27 | sing | 1.74Å | 1.74Å | |
| C27 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| O31 | C5 | sing | 1.43Å | 1.41Å | |
| C26 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C25 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| O4 | C3 | doub | 1.21Å | 1.22Å | |
| C29 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C5 | C3 | sing | 1.51Å | 1.55Å | |
| C5 | C17 | sing | 1.54Å | 1.57Å | |
| C24 | N23 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | N2 | sing | 1.34Å | 1.36Å | |
| O20 | C17 | sing | 1.43Å | 1.39Å | |
| N23 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.43Å | |
| C17 | N16 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| N2 | C1 | sing | 1.46Å | 1.46Å | |
| N2 | C18 | sing | 1.34Å | 1.37Å | |
| C8 | N16 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| N16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | O19 | doub | 1.21Å | 1.22Å | |
| C9 | O21 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.45Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22C | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL30 | C27 | C26 | 118.8° | 119.8° |
| CL30 | C27 | C28 | 119.0° | 119.8° |
| C26 | C27 | C28 | 122.1° | 120.5° |
| C27 | C26 | C25 | 119.2° | 119.8° |
| C27 | C26 | H26 | 120.4° | 120.1° |
| C27 | C28 | C29 | 119.5° | 120.6° |
| C27 | C28 | H28 | 120.2° | 119.7° |
| O31 | C5 | C6 | 108.4° | 109.4° |
| O31 | C5 | C3 | 108.5° | 109.4° |
| O31 | C5 | C17 | 112.0° | 109.9° |
| C5 | O31 | H31 | 109.5° | 114.0° |
| C26 | C25 | C24 | 118.6° | 119.9° |
| C26 | C25 | C6 | 135.0° | 133.9° |
| C25 | C26 | H26 | 120.4° | 120.1° |
| C28 | C29 | C24 | 118.8° | 119.9° |
| C29 | C28 | H28 | 120.3° | 119.7° |
| C28 | C29 | H29 | 120.6° | 120.0° |
| C24 | C25 | C6 | 106.3° | 106.2° |
| C25 | C24 | C29 | 121.7° | 119.4° |
| C25 | C24 | N23 | 108.1° | 107.4° |
| C25 | C6 | C5 | 130.5° | 132.0° |
| C25 | C6 | C7 | 106.8° | 107.6° |
| O4 | C3 | C5 | 125.5° | 125.4° |
| O4 | C3 | N2 | 126.0° | 125.3° |
| C29 | C24 | N23 | 130.2° | 133.2° |
| C24 | C29 | H29 | 120.6° | 120.1° |
| C6 | C5 | C3 | 111.3° | 106.8° |
| C6 | C5 | C17 | 113.7° | 117.4° |
| C5 | C6 | C7 | 122.7° | 120.4° |
| C3 | C5 | C17 | 102.8° | 103.5° |
| C5 | C3 | N2 | 108.5° | 109.2° |
| C5 | C17 | O20 | 110.4° | 109.4° |
| C5 | C17 | N16 | 116.1° | 117.7° |
| C5 | C17 | C18 | 101.8° | 103.5° |
| C24 | N23 | C7 | 109.0° | 110.0° |
| C24 | N23 | H23 | 125.5° | 125.0° |
| C6 | C7 | N23 | 109.7° | 108.9° |
| C6 | C7 | C8 | 123.0° | 121.7° |
| C3 | N2 | C1 | 123.4° | 122.8° |
| C3 | N2 | C18 | 113.2° | 114.5° |
| O20 | C17 | N16 | 108.6° | 109.4° |
| O20 | C17 | C18 | 108.6° | 109.9° |
| C17 | O20 | H20 | 109.5° | 114.0° |
| N23 | C7 | C8 | 127.3° | 129.4° |
| C7 | N23 | H23 | 125.5° | 125.1° |
| C7 | C8 | N16 | 118.3° | 122.3° |
| C7 | C8 | C9 | 134.3° | 128.7° |
| N16 | C17 | C18 | 111.1° | 106.6° |
| C17 | N16 | C8 | 123.4° | 120.5° |
| C17 | N16 | C15 | 127.6° | 129.8° |
| C17 | C18 | N2 | 107.6° | 109.2° |
| C17 | C18 | O19 | 126.0° | 125.4° |
| C1 | N2 | C18 | 123.4° | 122.7° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1C | 109.5° | 109.5° |
| N2 | C18 | O19 | 126.4° | 125.4° |
| N16 | C8 | C9 | 107.4° | 109.1° |
| C8 | N16 | C15 | 109.0° | 109.8° |
| C8 | C9 | O21 | 121.9° | 126.5° |
| C8 | C9 | C10 | 109.8° | 107.1° |
| N16 | C15 | C14 | 130.3° | 132.9° |
| N16 | C15 | C10 | 108.2° | 107.7° |
| O21 | C9 | C10 | 128.3° | 126.4° |
| C9 | O21 | C22 | 119.9° | 117.1° |
| C9 | C10 | C15 | 105.6° | 106.3° |
| C9 | C10 | C11 | 135.3° | 133.8° |
| C14 | C15 | C10 | 121.5° | 119.3° |
| C15 | C14 | C13 | 118.5° | 119.8° |
| C15 | C14 | H14 | 120.8° | 120.1° |
| C15 | C10 | C11 | 119.1° | 119.9° |
| O21 | C22 | H22C | 109.5° | 109.4° |
| O21 | C22 | H22B | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.4° |
| C14 | C13 | C12 | 120.6° | 120.7° |
| C14 | C13 | H13 | 119.7° | 119.6° |
| C13 | C14 | H14 | 120.7° | 120.1° |
| C10 | C11 | C12 | 119.6° | 119.7° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.6° |
| C12 | C13 | H13 | 119.7° | 119.7° |
| C13 | C12 | H12 | 119.7° | 119.7° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | H12 | 119.7° | 119.7° |
| H22C | C22 | H22B | 109.4° | 109.5° |
| H22C | C22 | H22A | 109.5° | 109.5° |
| H22B | C22 | H22A | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL30 | C27 | C26 | C28 | 179.9° | 180.0° |
| CL30 | C27 | C26 | C25 | 179.8° | 180.0° |
| CL30 | C27 | C28 | C29 | 179.8° | 179.9° |
| CL30 | C27 | C26 | H26 | 0.2° | 0.0° |
| CL30 | C27 | C28 | H28 | 0.2° | 0.0° |
| C27 | C26 | C25 | H26 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.1° |
| C27 | C26 | C25 | C24 | 0.1° | 0.1° |
| C27 | C26 | C25 | C6 | 179.0° | 179.8° |
| C26 | C27 | C28 | H28 | 179.9° | 180.0° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.1° | 0.0° |
| C28 | C27 | C26 | H26 | 179.8° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| O31 | C5 | C6 | C25 | 67.3° | 54.0° |
| O31 | C5 | C3 | O4 | 53.6° | 62.8° |
| O31 | C5 | C6 | C3 | 119.2° | 118.3° |
| O31 | C5 | C6 | C17 | 125.3° | 126.1° |
| O31 | C5 | C3 | C17 | 118.8° | 117.1° |
| O31 | C5 | C6 | C7 | 111.5° | 126.0° |
| O31 | C5 | C3 | N2 | 126.0° | 117.2° |
| O31 | C5 | C17 | O20 | 19.7° | 0.2° |
| O31 | C5 | C17 | N16 | 104.4° | 125.9° |
| O31 | C5 | C17 | C18 | 134.8° | 116.9° |
| C26 | C25 | C24 | C6 | 179.3° | 179.9° |
| C26 | C25 | C24 | C29 | 0.0° | 0.2° |
| C26 | C25 | C6 | C5 | 0.3° | 0.0° |
| C26 | C25 | C24 | N23 | 179.3° | 180.0° |
| C26 | C25 | C6 | C7 | 179.2° | 180.0° |
| C28 | C29 | C24 | C25 | 0.0° | 0.1° |
| C28 | C29 | C24 | H29 | 180.0° | 180.0° |
| C28 | C29 | C24 | N23 | 179.2° | 180.0° |
| C25 | C24 | C29 | N23 | 179.2° | 179.9° |
| C24 | C25 | C6 | C5 | 178.9° | 179.9° |
| C24 | C25 | C6 | C7 | 0.0° | 0.1° |
| C25 | C24 | N23 | C7 | 0.0° | 0.1° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| C25 | C24 | C29 | H29 | 180.0° | 179.9° |
| C25 | C24 | N23 | H23 | 179.9° | 179.8° |
| C6 | C25 | C24 | C29 | 179.3° | 179.8° |
| C25 | C6 | C5 | C7 | 178.8° | 180.0° |
| C25 | C6 | C5 | C3 | 51.9° | 64.3° |
| C25 | C6 | C5 | C17 | 167.4° | 179.9° |
| C6 | C25 | C24 | N23 | 0.0° | 0.1° |
| C25 | C6 | C7 | N23 | 0.0° | 0.0° |
| C25 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | C25 | C26 | H26 | 1.0° | 0.2° |
| O4 | C3 | C5 | C6 | 65.5° | 55.5° |
| O4 | C3 | C5 | N2 | 179.6° | 180.0° |
| O4 | C3 | C5 | C17 | 172.4° | 179.9° |
| O4 | C3 | N2 | C1 | 8.9° | 0.0° |
| O4 | C3 | N2 | C18 | 171.1° | 180.0° |
| C29 | C24 | N23 | C7 | 179.2° | 179.8° |
| C24 | C29 | C28 | H28 | 179.9° | 180.0° |
| C29 | C24 | N23 | H23 | 0.8° | 0.4° |
| C6 | C5 | C3 | C17 | 122.1° | 124.6° |
| C6 | C5 | C3 | N2 | 114.9° | 124.5° |
| C6 | C5 | C17 | O20 | 143.0° | 125.6° |
| C5 | C6 | C7 | N23 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C17 | N16 | 18.9° | 0.0° |
| C6 | C5 | C17 | C18 | 101.9° | 117.3° |
| C6 | C5 | O31 | H31 | 102.1° | 59.3° |
| C3 | C5 | C6 | C7 | 129.3° | 115.7° |
| C3 | C5 | C17 | O20 | 96.6° | 117.0° |
| C3 | C5 | C17 | N16 | 139.3° | 117.4° |
| C3 | C5 | C17 | C18 | 18.6° | 0.1° |
| C5 | C3 | N2 | C1 | 170.7° | 180.0° |
| C5 | C3 | N2 | C18 | 9.3° | 0.0° |
| C3 | C5 | O31 | H31 | 18.9° | 57.4° |
| C17 | C5 | C6 | C7 | 13.9° | 0.1° |
| C17 | C5 | C3 | N2 | 7.2° | 0.1° |
| C5 | C17 | O20 | N16 | 128.3° | 130.3° |
| C5 | C17 | O20 | C18 | 110.8° | 113.0° |
| C5 | C17 | N16 | C18 | 115.7° | 115.6° |
| C5 | C17 | C18 | N2 | 25.0° | 0.1° |
| C5 | C17 | N16 | C8 | 11.7° | 0.3° |
| C5 | C17 | N16 | C15 | 165.8° | 179.8° |
| C5 | C17 | C18 | O19 | 155.9° | 179.9° |
| C5 | C17 | O20 | H20 | 180.0° | 180.0° |
| C17 | C5 | O31 | H31 | 131.6° | 170.4° |
| C24 | N23 | C7 | C6 | 0.0° | 0.0° |
| C24 | N23 | C7 | H23 | 180.0° | 179.9° |
| C24 | N23 | C7 | C8 | 178.9° | 179.9° |
| N23 | C24 | C29 | H29 | 0.8° | 0.0° |
| C6 | C7 | N23 | C8 | 178.9° | 179.9° |
| C6 | C7 | C8 | N16 | 9.0° | 0.2° |
| C6 | C7 | C8 | C9 | 170.9° | 179.7° |
| C6 | C7 | N23 | H23 | 180.0° | 179.8° |
| C3 | N2 | C18 | C17 | 22.5° | 0.1° |
| C3 | N2 | C1 | C18 | 180.0° | 180.0° |
| C3 | N2 | C18 | O19 | 158.4° | 179.9° |
| C3 | N2 | C1 | H1A | 180.0° | 0.0° |
| C3 | N2 | C1 | H1B | 60.0° | 120.0° |
| C3 | N2 | C1 | H1C | 60.0° | 120.0° |
| O20 | C17 | N16 | C18 | 119.3° | 118.8° |
| O20 | C17 | C18 | N2 | 91.5° | 116.6° |
| O20 | C17 | N16 | C8 | 136.7° | 125.4° |
| O20 | C17 | N16 | C15 | 40.8° | 54.5° |
| O20 | C17 | C18 | O19 | 87.6° | 63.4° |
| N23 | C7 | C8 | N16 | 172.2° | 179.7° |
| N23 | C7 | C8 | C9 | 7.9° | 0.3° |
| C7 | C8 | N16 | C17 | 2.4° | 0.4° |
| C7 | C8 | N16 | C9 | 179.9° | 180.0° |
| C7 | C8 | N16 | C15 | 179.7° | 179.7° |
| C7 | C8 | C9 | O21 | 1.5° | 0.2° |
| C7 | C8 | C9 | C10 | 179.8° | 179.8° |
| C8 | C7 | N23 | H23 | 1.1° | 0.2° |
| N16 | C17 | C18 | N2 | 149.2° | 124.9° |
| C17 | N16 | C8 | C15 | 177.9° | 180.0° |
| C17 | N16 | C8 | C9 | 177.6° | 179.6° |
| N16 | C17 | C18 | O19 | 31.7° | 55.1° |
| C17 | N16 | C15 | C14 | 2.4° | 0.4° |
| C17 | N16 | C15 | C10 | 177.5° | 179.6° |
| N16 | C17 | O20 | H20 | 51.7° | 49.7° |
| C17 | C18 | N2 | C1 | 157.6° | 179.9° |
| C17 | C18 | N2 | O19 | 179.1° | 180.0° |
| C18 | C17 | N16 | C8 | 104.0° | 115.9° |
| C18 | C17 | N16 | C15 | 78.5° | 64.2° |
| C18 | C17 | O20 | H20 | 69.2° | 67.0° |
| C1 | N2 | C18 | O19 | 21.5° | 0.1° |
| N2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N2 | C1 | H1A | H1C | 120.0° | 120.1° |
| N2 | C1 | H1B | H1C | 120.0° | 120.1° |
| C18 | N2 | C1 | H1A | 0.0° | 180.0° |
| C18 | N2 | C1 | H1B | 120.0° | 60.0° |
| C18 | N2 | C1 | H1C | 120.0° | 60.0° |
| N16 | C8 | C9 | O21 | 178.4° | 179.7° |
| N16 | C8 | C9 | C10 | 0.3° | 0.2° |
| C8 | N16 | C15 | C14 | 179.8° | 179.7° |
| C8 | N16 | C15 | C10 | 0.2° | 0.4° |
| C9 | C8 | N16 | C15 | 0.3° | 0.4° |
| C8 | C9 | O21 | C10 | 178.5° | 179.9° |
| C8 | C9 | C10 | C15 | 0.2° | 0.1° |
| C8 | C9 | O21 | C22 | 179.5° | 89.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| N16 | C15 | C10 | C9 | 0.1° | 0.3° |
| N16 | C15 | C14 | C10 | 180.0° | 179.9° |
| N16 | C15 | C14 | C13 | 179.9° | 179.9° |
| N16 | C15 | C10 | C11 | 180.0° | 179.8° |
| N16 | C15 | C14 | H14 | 0.0° | 0.1° |
| O21 | C9 | C10 | C15 | 178.5° | 180.0° |
| O21 | C9 | C10 | C11 | 1.6° | 0.2° |
| C9 | O21 | C22 | H22C | 180.0° | 60.0° |
| C9 | O21 | C22 | H22B | 60.0° | 180.0° |
| C9 | O21 | C22 | H22A | 60.0° | 59.9° |
| C9 | C10 | C15 | C14 | 180.0° | 179.8° |
| C9 | C10 | C15 | C11 | 179.9° | 179.9° |
| C10 | C9 | O21 | C22 | 1.0° | 90.0° |
| C9 | C10 | C11 | C12 | 179.9° | 179.8° |
| C9 | C10 | C11 | H11 | 0.1° | 0.2° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.1° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C15 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| O21 | C22 | H22C | H22B | 120.0° | 120.0° |
| O21 | C22 | H22C | H22A | 120.0° | 119.9° |
| O21 | C22 | H22B | H22A | 120.0° | 120.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H22C | C22 | H22B | H22A | 120.0° | 120.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| H1A | C1 | H1B | H1C | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
