M26
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.34Å | 1.36Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.40Å | 1.39Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.35Å | 1.34Å | |
| BR | C17 | sing | 1.89Å | 1.90Å | |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.36Å | |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C2 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.43Å | 1.42Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | N1 | 125.9° | 126.5° |
| O2 | C6 | C5 | 126.0° | 126.4° |
| N1 | C6 | C5 | 108.0° | 107.1° |
| C6 | N1 | C7 | 111.8° | 112.2° |
| C6 | N1 | H1 | 124.1° | 123.9° |
| C6 | C5 | C4 | 113.1° | 110.8° |
| C6 | C5 | C12 | 102.1° | 104.1° |
| C6 | C5 | H4 | 107.5° | 110.3° |
| N1 | C7 | C12 | 109.2° | 110.2° |
| N1 | C7 | C8 | 129.4° | 130.8° |
| C7 | N1 | H1 | 124.1° | 123.9° |
| C4 | C5 | C12 | 118.5° | 110.5° |
| C5 | C4 | C3 | 112.4° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.5° |
| C5 | C4 | H3 | 108.7° | 109.4° |
| C4 | C5 | H4 | 107.4° | 110.5° |
| C5 | C12 | C7 | 108.3° | 106.3° |
| C5 | C12 | C11 | 132.5° | 132.8° |
| C12 | C5 | H4 | 107.7° | 110.5° |
| C4 | C3 | O1 | 121.5° | 120.0° |
| C4 | C3 | N | 115.9° | 120.0° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C3 | C4 | H3 | 108.7° | 109.5° |
| C12 | C7 | C8 | 121.3° | 118.9° |
| C7 | C12 | C11 | 119.2° | 120.9° |
| C7 | C8 | C9 | 119.2° | 120.2° |
| C7 | C8 | H5 | 120.4° | 119.9° |
| C12 | C11 | C10 | 118.1° | 119.9° |
| C12 | C11 | H8 | 121.0° | 120.0° |
| O1 | C3 | N | 122.6° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.3° |
| C9 | C8 | H5 | 120.4° | 120.0° |
| C8 | C9 | H14 | 120.7° | 119.9° |
| C3 | N | C2 | 122.8° | 120.0° |
| C3 | N | H7 | 118.6° | 120.1° |
| BR | C17 | C18 | 119.1° | 120.0° |
| BR | C17 | C16 | 119.0° | 120.0° |
| C11 | C10 | C9 | 123.7° | 119.8° |
| C11 | C10 | F | 118.0° | 120.1° |
| C10 | C11 | H8 | 120.9° | 120.1° |
| C9 | C10 | F | 118.3° | 120.1° |
| C10 | C9 | H14 | 120.8° | 119.8° |
| N | C2 | C13 | 112.2° | 109.5° |
| N | C2 | C1 | 111.9° | 109.5° |
| C2 | N | H7 | 118.6° | 119.9° |
| N | C2 | H12 | 107.7° | 109.4° |
| C18 | C17 | C16 | 121.9° | 120.0° |
| C17 | C18 | C13 | 119.4° | 120.0° |
| C17 | C18 | H11 | 120.3° | 120.0° |
| C17 | C16 | C15 | 118.5° | 120.0° |
| C17 | C16 | H13 | 120.7° | 120.0° |
| C18 | C13 | C2 | 120.5° | 120.0° |
| C18 | C13 | C14 | 119.1° | 120.0° |
| C13 | C18 | H11 | 120.3° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| C15 | C16 | H13 | 120.8° | 120.0° |
| C2 | C13 | C14 | 120.4° | 120.0° |
| C13 | C2 | C1 | 110.7° | 109.5° |
| C13 | C2 | H12 | 107.0° | 109.5° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H15 | 119.6° | 120.0° |
| C14 | C15 | H6 | 119.8° | 120.0° |
| C15 | C14 | H15 | 119.6° | 120.0° |
| C2 | C1 | O | 111.2° | 109.4° |
| C2 | C1 | H9 | 109.0° | 109.5° |
| C2 | C1 | H10 | 109.0° | 109.5° |
| C1 | C2 | H12 | 107.0° | 109.5° |
| C1 | O | C | 113.6° | 114.0° |
| O | C1 | H9 | 109.0° | 109.5° |
| O | C1 | H10 | 109.0° | 109.5° |
| O | C | H16 | 109.5° | 109.6° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | N1 | C5 | 177.5° | 180.0° |
| O2 | C6 | N1 | C7 | 174.1° | 180.0° |
| O2 | C6 | C5 | C4 | 42.4° | 61.4° |
| O2 | C6 | C5 | C12 | 170.8° | 179.7° |
| O2 | C6 | N1 | H1 | 5.9° | 0.4° |
| O2 | C6 | C5 | H4 | 76.0° | 61.2° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| N1 | C6 | C5 | C4 | 135.1° | 118.6° |
| N1 | C6 | C5 | C12 | 6.7° | 0.2° |
| C6 | N1 | C7 | C12 | 1.8° | 0.3° |
| C6 | N1 | C7 | C8 | 179.4° | 179.7° |
| N1 | C6 | C5 | H4 | 106.5° | 118.8° |
| C5 | C6 | N1 | C7 | 3.4° | 0.0° |
| C6 | C5 | C4 | C12 | 119.3° | 114.9° |
| C6 | C5 | C4 | H4 | 118.5° | 122.5° |
| C6 | C5 | C12 | H4 | 113.1° | 118.4° |
| C6 | C5 | C4 | C3 | 84.7° | 70.1° |
| C6 | C5 | C12 | C7 | 7.7° | 0.4° |
| C6 | C5 | C12 | C11 | 176.2° | 180.0° |
| C5 | C6 | N1 | H1 | 176.6° | 179.7° |
| C6 | C5 | C4 | H2 | 154.9° | 49.9° |
| C6 | C5 | C4 | H3 | 35.7° | 169.9° |
| N1 | C7 | C12 | C5 | 6.2° | 0.4° |
| N1 | C7 | C12 | C8 | 179.0° | 180.0° |
| N1 | C7 | C12 | C11 | 177.1° | 179.9° |
| N1 | C7 | C8 | C9 | 178.0° | 180.0° |
| N1 | C7 | C8 | H5 | 2.1° | 0.1° |
| C4 | C5 | C12 | H4 | 122.0° | 122.6° |
| C5 | C4 | C3 | H2 | 120.5° | 120.0° |
| C5 | C4 | C3 | H3 | 120.4° | 120.0° |
| C4 | C5 | C12 | C7 | 132.6° | 118.7° |
| C4 | C5 | C12 | C11 | 51.3° | 61.0° |
| C5 | C4 | C3 | O1 | 62.9° | 0.0° |
| C5 | C4 | C3 | N | 118.2° | 180.0° |
| C5 | C4 | H2 | H3 | 118.6° | 120.0° |
| C12 | C5 | C4 | C3 | 34.6° | 175.0° |
| C5 | C12 | C7 | C11 | 176.7° | 179.7° |
| C5 | C12 | C7 | C8 | 174.8° | 179.6° |
| C5 | C12 | C11 | C10 | 174.0° | 179.4° |
| C12 | C5 | C4 | H2 | 85.8° | 65.0° |
| C12 | C5 | C4 | H3 | 155.1° | 55.0° |
| C5 | C12 | C11 | H8 | 6.0° | 0.5° |
| C4 | C3 | O1 | N | 178.8° | 180.0° |
| C4 | C3 | N | C2 | 176.1° | 180.0° |
| C3 | C4 | H2 | H3 | 118.7° | 120.0° |
| C3 | C4 | C5 | H4 | 156.8° | 52.4° |
| C4 | C3 | N | H7 | 3.9° | 0.0° |
| C12 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C12 | C11 | C10 | 1.7° | 0.2° |
| C12 | C7 | N1 | H1 | 178.2° | 180.0° |
| C7 | C12 | C5 | H4 | 105.4° | 118.8° |
| C12 | C7 | C8 | H5 | 179.2° | 180.0° |
| C7 | C12 | C11 | H8 | 178.3° | 179.9° |
| C8 | C7 | C12 | C11 | 1.9° | 0.1° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C7 | N1 | H1 | 0.6° | 0.1° |
| C7 | C8 | C9 | H14 | 179.5° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.2° |
| C12 | C11 | C10 | F | 178.6° | 180.0° |
| C11 | C12 | C5 | H4 | 70.7° | 61.6° |
| O1 | C3 | N | C2 | 2.8° | 0.0° |
| O1 | C3 | C4 | H2 | 176.6° | 120.0° |
| O1 | C3 | C4 | H3 | 57.5° | 120.0° |
| O1 | C3 | N | H7 | 177.2° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | F | 179.7° | 179.9° |
| C3 | N | C2 | H7 | 180.0° | 179.9° |
| C3 | N | C2 | C13 | 85.4° | 155.0° |
| C3 | N | C2 | C1 | 149.5° | 84.9° |
| N | C3 | C4 | H2 | 2.3° | 60.0° |
| N | C3 | C4 | H3 | 121.4° | 60.0° |
| C3 | N | C2 | H12 | 32.1° | 35.0° |
| BR | C17 | C18 | C16 | 178.6° | 180.0° |
| BR | C17 | C18 | C13 | 177.9° | 180.0° |
| BR | C17 | C16 | C15 | 177.9° | 179.7° |
| BR | C17 | C18 | H11 | 2.1° | 0.0° |
| BR | C17 | C16 | H13 | 2.2° | 0.0° |
| C11 | C10 | C9 | F | 179.1° | 179.8° |
| C11 | C10 | C9 | H14 | 179.4° | 179.9° |
| C10 | C9 | C8 | H5 | 179.6° | 180.0° |
| C9 | C10 | C11 | H8 | 179.5° | 179.9° |
| N | C2 | C13 | C18 | 38.8° | 40.4° |
| N | C2 | C13 | C1 | 125.8° | 120.1° |
| N | C2 | C13 | H12 | 118.0° | 119.9° |
| N | C2 | C13 | C14 | 138.7° | 140.0° |
| N | C2 | C1 | H12 | 117.8° | 119.9° |
| N | C2 | C1 | O | 52.5° | 65.1° |
| N | C2 | C1 | H9 | 67.7° | 175.0° |
| N | C2 | C1 | H10 | 172.8° | 55.0° |
| C17 | C18 | C13 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.3° |
| C17 | C18 | C13 | C2 | 177.1° | 180.0° |
| C17 | C18 | C13 | C14 | 0.5° | 0.3° |
| C18 | C17 | C16 | H13 | 179.3° | 180.0° |
| C16 | C17 | C18 | C13 | 0.6° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.7° | 0.3° |
| C17 | C16 | C15 | H6 | 179.3° | 179.8° |
| C16 | C17 | C18 | H11 | 179.4° | 180.0° |
| F | C10 | C11 | H8 | 1.4° | 0.1° |
| F | C10 | C9 | H14 | 0.3° | 0.1° |
| C18 | C13 | C2 | C14 | 177.5° | 179.7° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C18 | C13 | C2 | C1 | 87.0° | 79.7° |
| C18 | C13 | C2 | H12 | 156.8° | 160.3° |
| C18 | C13 | C14 | H15 | 179.6° | 179.7° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.5° | 180.0° |
| C2 | C13 | C14 | C15 | 177.1° | 179.9° |
| C13 | C2 | C1 | H12 | 116.3° | 120.1° |
| C13 | C2 | C1 | O | 178.5° | 55.0° |
| C13 | C2 | N | H7 | 94.6° | 25.1° |
| C13 | C2 | C1 | H9 | 58.2° | 65.0° |
| C13 | C2 | C1 | H10 | 61.3° | 175.0° |
| C2 | C13 | C18 | H11 | 2.9° | 0.0° |
| C2 | C13 | C14 | H15 | 2.9° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C2 | C1 | 95.5° | 100.0° |
| C13 | C14 | C15 | H6 | 179.4° | 180.0° |
| C14 | C13 | C18 | H11 | 179.5° | 179.7° |
| C14 | C13 | C2 | H12 | 20.8° | 20.1° |
| C14 | C15 | C16 | H13 | 179.3° | 180.0° |
| C2 | C1 | O | H9 | 120.3° | 120.0° |
| C2 | C1 | O | H10 | 120.3° | 120.0° |
| C2 | C1 | O | C | 78.7° | 179.9° |
| C1 | C2 | N | H7 | 30.5° | 95.0° |
| C2 | C1 | H9 | H10 | 119.2° | 120.0° |
| O | C1 | H9 | H10 | 119.2° | 120.0° |
| O | C1 | C2 | H12 | 65.2° | 175.1° |
| C1 | O | C | H16 | 180.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.1° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C | O | C1 | H9 | 161.0° | 60.0° |
| C | O | C1 | H10 | 41.5° | 60.0° |
| O | C | H16 | H17 | 120.0° | 120.1° |
| O | C | H16 | H18 | 120.0° | 120.0° |
| O | C | H17 | H18 | 120.0° | 119.9° |
| H2 | C4 | C5 | H4 | 36.4° | 172.4° |
| H3 | C4 | C5 | H4 | 82.7° | 67.6° |
| H5 | C8 | C9 | H14 | 0.5° | 0.1° |
| H6 | C15 | C16 | H13 | 0.7° | 0.0° |
| H6 | C15 | C14 | H15 | 0.6° | 0.1° |
| H7 | N | C2 | H12 | 147.9° | 145.0° |
| H9 | C1 | C2 | H12 | 174.5° | 55.1° |
| H10 | C1 | C2 | H12 | 55.0° | 64.9° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
