M54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | N15 | sing | 1.40Å | 1.38Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.34Å | Aromatic |
| N15 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C17 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| O | C12 | doub | 1.22Å | 1.28Å | |
| C14 | C13 | doub | 1.37Å | 1.41Å | Aromatic |
| C13 | C | sing | 1.48Å | 1.49Å | Aromatic |
| C12 | N | sing | 1.35Å | 1.37Å | |
| C12 | C8 | sing | 1.46Å | 1.50Å | |
| N | C11 | sing | 1.36Å | 1.45Å | |
| C3 | C | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| C8 | C4 | doub | 1.46Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.42Å | 1.51Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.45Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.47Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.50Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.45Å | |
| C10 | C22 | sing | 1.48Å | 1.53Å | |
| C9 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C27 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C6 | C18 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.49Å | |
| C24 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C27 | C25 | sing | 1.39Å | 1.47Å | Aromatic |
| C25 | O28 | sing | 1.36Å | 1.20Å | |
| C19 | C20 | sing | 1.53Å | 1.46Å | |
| C20 | N21 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 1.01Å | 1.00Å | |
| N21 | H212 | sing | 1.01Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | N16 | C17 | 110.9° | 108.6° |
| N16 | N15 | C14 | 109.2° | 108.2° |
| N16 | N15 | HN15 | 125.4° | 125.9° |
| N16 | C17 | C13 | 105.0° | 108.1° |
| N16 | C17 | H17 | 127.5° | 126.0° |
| N15 | C14 | C13 | 104.2° | 107.6° |
| N15 | C14 | H14 | 127.9° | 126.2° |
| C14 | N15 | HN15 | 125.4° | 125.8° |
| C17 | C13 | C14 | 110.7° | 107.5° |
| C17 | C13 | C | 124.7° | 126.3° |
| C13 | C17 | H17 | 127.5° | 125.9° |
| O | C12 | N | 117.1° | 120.3° |
| O | C12 | C8 | 123.5° | 120.2° |
| C14 | C13 | C | 124.6° | 126.2° |
| C13 | C14 | H14 | 127.9° | 126.2° |
| C13 | C | C3 | 120.3° | 119.8° |
| C13 | C | C1 | 120.0° | 119.9° |
| N | C12 | C8 | 119.4° | 119.5° |
| C12 | N | C11 | 124.5° | 122.3° |
| C12 | N | HN | 117.8° | 118.8° |
| C12 | C8 | C4 | 123.8° | 122.3° |
| C12 | C8 | C9 | 116.0° | 118.8° |
| N | C11 | C10 | 117.6° | 122.2° |
| N | C11 | H11 | 121.2° | 119.0° |
| C11 | N | HN | 117.8° | 118.9° |
| C | C3 | C4 | 120.4° | 119.5° |
| C3 | C | C1 | 119.7° | 120.4° |
| C | C3 | H3 | 119.8° | 120.3° |
| C3 | C4 | C8 | 122.3° | 121.7° |
| C3 | C4 | C5 | 119.3° | 119.8° |
| C4 | C3 | H3 | 119.8° | 120.2° |
| C | C1 | C2 | 121.7° | 120.9° |
| C | C1 | H1 | 119.2° | 119.6° |
| C4 | C8 | C9 | 120.2° | 118.9° |
| C8 | C4 | C5 | 118.3° | 118.6° |
| C8 | C9 | C10 | 120.0° | 118.0° |
| C8 | C9 | C7 | 118.0° | 120.2° |
| C11 | C10 | C9 | 122.4° | 119.2° |
| C11 | C10 | C22 | 117.3° | 120.4° |
| C10 | C11 | H11 | 121.2° | 118.9° |
| C4 | C5 | C2 | 120.8° | 119.4° |
| C4 | C5 | C6 | 120.5° | 119.7° |
| C1 | C2 | C5 | 118.1° | 120.1° |
| C2 | C1 | H1 | 119.2° | 119.5° |
| C1 | C2 | H2 | 121.0° | 120.0° |
| C26 | C23 | C22 | 122.4° | 120.0° |
| C23 | C26 | C24 | 119.0° | 120.2° |
| C26 | C23 | H23 | 118.8° | 120.0° |
| C23 | C26 | H26 | 120.5° | 119.9° |
| C23 | C22 | C10 | 118.6° | 120.1° |
| C23 | C22 | C27 | 117.6° | 119.8° |
| C22 | C23 | H23 | 118.8° | 120.0° |
| C9 | C10 | C22 | 120.4° | 120.3° |
| C10 | C9 | C7 | 122.0° | 121.8° |
| C10 | C22 | C27 | 123.6° | 120.1° |
| C9 | C7 | C6 | 122.7° | 121.3° |
| C9 | C7 | H7 | 118.6° | 119.4° |
| C2 | C5 | C6 | 118.7° | 120.9° |
| C5 | C2 | H2 | 121.0° | 120.0° |
| C5 | C6 | C7 | 120.1° | 121.4° |
| C5 | C6 | C18 | 115.7° | 119.3° |
| C26 | C24 | C25 | 116.9° | 120.2° |
| C26 | C24 | H24 | 121.5° | 119.8° |
| C24 | C26 | H26 | 120.5° | 119.9° |
| C22 | C27 | C25 | 117.3° | 119.8° |
| C22 | C27 | H27 | 121.3° | 120.1° |
| C7 | C6 | C18 | 124.2° | 119.3° |
| C6 | C7 | H7 | 118.6° | 119.4° |
| C6 | C18 | C19 | 113.8° | 109.5° |
| C6 | C18 | H181 | 108.0° | 109.4° |
| C6 | C18 | H182 | 107.1° | 109.4° |
| C18 | C19 | C20 | 117.5° | 109.5° |
| C19 | C18 | H181 | 108.1° | 109.5° |
| C19 | C18 | H182 | 107.1° | 109.5° |
| C18 | C19 | H191 | 106.9° | 109.5° |
| C18 | C19 | H192 | 105.0° | 109.5° |
| C24 | C25 | C27 | 126.5° | 120.0° |
| C24 | C25 | O28 | 116.8° | 120.0° |
| C25 | C24 | H24 | 121.5° | 119.9° |
| C27 | C25 | O28 | 116.6° | 120.0° |
| C25 | C27 | H27 | 121.3° | 120.1° |
| C25 | O28 | HO28 | 109.5° | 114.0° |
| C19 | C20 | N21 | 105.0° | 109.5° |
| C20 | C19 | H191 | 106.9° | 109.5° |
| C20 | C19 | H192 | 105.0° | 109.5° |
| C19 | C20 | H201 | 111.0° | 109.5° |
| C19 | C20 | H202 | 111.9° | 109.5° |
| N21 | C20 | H201 | 111.0° | 109.5° |
| N21 | C20 | H202 | 111.9° | 109.4° |
| C20 | N21 | H211 | 109.5° | 111.0° |
| C20 | N21 | H212 | 109.5° | 111.0° |
| H181 | C18 | H182 | 112.9° | 109.5° |
| H191 | C19 | H192 | 116.0° | 109.4° |
| H201 | C20 | H202 | 106.1° | 109.5° |
| H211 | N21 | H212 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | N15 | C14 | HN15 | 180.0° | 180.0° |
| N15 | N16 | C17 | C13 | 1.6° | 0.3° |
| N16 | N15 | C14 | C13 | 0.6° | 0.0° |
| N16 | N15 | C14 | H14 | 179.4° | 180.0° |
| N15 | N16 | C17 | H17 | 178.4° | 180.0° |
| C17 | N16 | N15 | C14 | 1.4° | 0.2° |
| N16 | C17 | C13 | H17 | 180.0° | 179.6° |
| N16 | C17 | C13 | C14 | 1.3° | 0.3° |
| N16 | C17 | C13 | C | 179.0° | 179.9° |
| C17 | N16 | N15 | HN15 | 178.6° | 179.8° |
| N15 | C14 | C13 | C17 | 0.4° | 0.2° |
| N15 | C14 | C13 | H14 | 180.0° | 180.0° |
| N15 | C14 | C13 | C | 179.8° | 180.0° |
| C17 | C13 | C14 | C | 179.7° | 179.8° |
| C17 | C13 | C | C3 | 1.4° | 0.6° |
| C17 | C13 | C | C1 | 178.6° | 179.8° |
| C17 | C13 | C14 | H14 | 179.6° | 179.8° |
| O | C12 | N | C8 | 177.9° | 179.8° |
| O | C12 | N | C11 | 178.7° | 180.0° |
| O | C12 | C8 | C4 | 0.9° | 0.1° |
| O | C12 | C8 | C9 | 178.4° | 180.0° |
| O | C12 | N | HN | 1.3° | 0.1° |
| C14 | C13 | C | C3 | 178.3° | 179.7° |
| C14 | C13 | C | C1 | 1.7° | 0.0° |
| C13 | C14 | N15 | HN15 | 179.5° | 180.0° |
| C14 | C13 | C17 | H17 | 178.7° | 180.0° |
| C13 | C | C3 | C1 | 180.0° | 179.7° |
| C13 | C | C3 | C4 | 179.0° | 179.7° |
| C13 | C | C1 | C2 | 178.3° | 179.8° |
| C13 | C | C1 | H1 | 1.7° | 0.3° |
| C13 | C | C3 | H3 | 1.0° | 0.2° |
| C | C13 | C14 | H14 | 0.2° | 0.0° |
| C | C13 | C17 | H17 | 1.0° | 0.2° |
| C12 | N | C11 | HN | 180.0° | 179.9° |
| N | C12 | C8 | C4 | 176.9° | 179.9° |
| N | C12 | C8 | C9 | 3.8° | 0.1° |
| C12 | N | C11 | C10 | 0.3° | 0.1° |
| C12 | N | C11 | H11 | 179.7° | 179.9° |
| C8 | C12 | N | C11 | 3.4° | 0.2° |
| C12 | C8 | C4 | C3 | 1.0° | 0.1° |
| C12 | C8 | C4 | C9 | 179.3° | 179.9° |
| C12 | C8 | C4 | C5 | 179.0° | 179.9° |
| C12 | C8 | C9 | C10 | 0.9° | 0.1° |
| C12 | C8 | C9 | C7 | 178.3° | 180.0° |
| C8 | C12 | N | HN | 176.6° | 179.9° |
| N | C11 | C10 | H11 | 180.0° | 179.9° |
| N | C11 | C10 | C9 | 3.5° | 0.0° |
| N | C11 | C10 | C22 | 178.0° | 180.0° |
| C | C3 | C4 | H3 | 180.0° | 179.9° |
| C | C3 | C4 | C8 | 178.0° | 179.9° |
| C | C3 | C4 | C5 | 2.0° | 0.1° |
| C3 | C | C1 | C2 | 1.7° | 0.1° |
| C3 | C | C1 | H1 | 178.3° | 180.0° |
| C4 | C3 | C | C1 | 1.0° | 0.0° |
| C3 | C4 | C8 | C5 | 180.0° | 179.9° |
| C3 | C4 | C8 | C9 | 179.7° | 180.0° |
| C3 | C4 | C5 | C2 | 0.5° | 0.1° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | C5 | 3.1° | 0.1° |
| C | C1 | C2 | H2 | 176.9° | 180.0° |
| C1 | C | C3 | H3 | 179.0° | 179.9° |
| C4 | C8 | C9 | C10 | 179.8° | 180.0° |
| C4 | C8 | C9 | C7 | 1.0° | 0.1° |
| C8 | C4 | C5 | C2 | 179.6° | 179.9° |
| C8 | C4 | C5 | C6 | 0.1° | 0.1° |
| C8 | C4 | C3 | H3 | 2.0° | 0.1° |
| C8 | C9 | C10 | C11 | 2.8° | 0.0° |
| C9 | C8 | C4 | C5 | 0.3° | 0.1° |
| C8 | C9 | C10 | C7 | 179.2° | 179.9° |
| C8 | C9 | C10 | C22 | 178.7° | 180.0° |
| C8 | C9 | C7 | C6 | 1.8° | 0.0° |
| C8 | C9 | C7 | H7 | 178.2° | 179.9° |
| C11 | C10 | C22 | C23 | 64.0° | 114.7° |
| C11 | C10 | C9 | C22 | 178.4° | 180.0° |
| C11 | C10 | C9 | C7 | 178.0° | 179.9° |
| C11 | C10 | C22 | C27 | 120.6° | 65.0° |
| C10 | C11 | N | HN | 179.7° | 180.0° |
| C4 | C5 | C2 | C1 | 2.1° | 0.0° |
| C4 | C5 | C2 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | C18 | 179.7° | 180.0° |
| C4 | C5 | C2 | H2 | 178.0° | 179.9° |
| C5 | C4 | C3 | H3 | 178.0° | 180.0° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 177.6° | 180.0° |
| C26 | C23 | C22 | H23 | 180.0° | 179.9° |
| C26 | C23 | C22 | C10 | 179.8° | 179.9° |
| C23 | C26 | C24 | H26 | 180.0° | 179.9° |
| C26 | C23 | C22 | C27 | 4.6° | 0.2° |
| C23 | C26 | C24 | C25 | 2.3° | 0.3° |
| C23 | C26 | C24 | H24 | 177.7° | 179.9° |
| C23 | C22 | C10 | C9 | 117.4° | 65.3° |
| C23 | C22 | C10 | C27 | 175.3° | 179.7° |
| C22 | C23 | C26 | C24 | 3.6° | 0.1° |
| C23 | C22 | C27 | C25 | 4.2° | 0.2° |
| C22 | C23 | C26 | H26 | 176.4° | 180.0° |
| C23 | C22 | C27 | H27 | 175.8° | 179.7° |
| C9 | C10 | C22 | C27 | 57.9° | 115.0° |
| C10 | C9 | C7 | C6 | 179.1° | 179.9° |
| C10 | C9 | C7 | H7 | 1.0° | 0.0° |
| C9 | C10 | C11 | H11 | 176.5° | 180.0° |
| C22 | C10 | C9 | C7 | 0.4° | 0.0° |
| C10 | C22 | C27 | C25 | 179.6° | 180.0° |
| C22 | C10 | C11 | H11 | 2.0° | 0.0° |
| C10 | C22 | C23 | H23 | 0.2° | 0.0° |
| C10 | C22 | C27 | H27 | 0.5° | 0.0° |
| C9 | C7 | C6 | C5 | 1.6° | 0.1° |
| C9 | C7 | C6 | H7 | 180.0° | 179.9° |
| C9 | C7 | C6 | C18 | 179.5° | 179.9° |
| C2 | C5 | C6 | C7 | 178.9° | 180.0° |
| C2 | C5 | C6 | C18 | 0.0° | 0.0° |
| C5 | C2 | C1 | H1 | 176.9° | 180.0° |
| C5 | C6 | C7 | C18 | 178.8° | 180.0° |
| C5 | C6 | C18 | C19 | 124.7° | 85.0° |
| C6 | C5 | C2 | H2 | 2.3° | 0.0° |
| C5 | C6 | C7 | H7 | 178.3° | 180.0° |
| C5 | C6 | C18 | H181 | 115.3° | 155.0° |
| C5 | C6 | C18 | H182 | 6.6° | 35.0° |
| C26 | C24 | C25 | H24 | 180.0° | 179.7° |
| C26 | C24 | C25 | C27 | 2.3° | 0.3° |
| C26 | C24 | C25 | O28 | 179.6° | 179.7° |
| C24 | C26 | C23 | H23 | 176.4° | 180.0° |
| C22 | C27 | C25 | C24 | 3.4° | 0.0° |
| C22 | C27 | C25 | H27 | 180.0° | 180.0° |
| C22 | C27 | C25 | O28 | 179.4° | 180.0° |
| C27 | C22 | C23 | H23 | 175.4° | 179.7° |
| C7 | C6 | C18 | C19 | 56.4° | 95.0° |
| C7 | C6 | C18 | H181 | 63.6° | 25.0° |
| C7 | C6 | C18 | H182 | 174.5° | 145.0° |
| C6 | C18 | C19 | H181 | 120.0° | 120.0° |
| C6 | C18 | C19 | H182 | 118.1° | 120.0° |
| C6 | C18 | C19 | C20 | 57.4° | 180.0° |
| C18 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C18 | H181 | H182 | 118.2° | 119.9° |
| C6 | C18 | C19 | H191 | 62.6° | 60.0° |
| C6 | C18 | C19 | H192 | 173.6° | 60.0° |
| C18 | C19 | C20 | H191 | 120.0° | 120.0° |
| C18 | C19 | C20 | H192 | 116.2° | 120.0° |
| C18 | C19 | C20 | N21 | 179.3° | 180.0° |
| C19 | C18 | H181 | H182 | 118.2° | 120.1° |
| C18 | C19 | H191 | H192 | 116.7° | 120.0° |
| C18 | C19 | C20 | H201 | 59.3° | 60.0° |
| C18 | C19 | C20 | H202 | 59.0° | 60.1° |
| C24 | C25 | C27 | O28 | 177.2° | 180.0° |
| C25 | C24 | C26 | H26 | 177.7° | 179.8° |
| C24 | C25 | C27 | H27 | 176.7° | 180.0° |
| C24 | C25 | O28 | HO28 | 64.7° | 90.0° |
| C27 | C25 | C24 | H24 | 177.7° | 180.0° |
| C27 | C25 | O28 | HO28 | 112.8° | 90.0° |
| O28 | C25 | C24 | H24 | 0.4° | 0.0° |
| O28 | C25 | C27 | H27 | 0.6° | 0.1° |
| C19 | C20 | N21 | H201 | 120.0° | 120.1° |
| C19 | C20 | N21 | H202 | 121.7° | 120.0° |
| C20 | C19 | C18 | H181 | 177.4° | 60.0° |
| C20 | C19 | C18 | H182 | 60.7° | 60.1° |
| C20 | C19 | H191 | H192 | 116.7° | 120.0° |
| C19 | C20 | H201 | H202 | 121.8° | 120.0° |
| C19 | C20 | N21 | H211 | 129.4° | 56.1° |
| C19 | C20 | N21 | H212 | 110.7° | 180.0° |
| N21 | C20 | C19 | H191 | 60.7° | 60.0° |
| N21 | C20 | C19 | H192 | 63.1° | 60.0° |
| N21 | C20 | H201 | H202 | 121.8° | 120.0° |
| C20 | N21 | H211 | H212 | 120.0° | 124.0° |
| H1 | C1 | C2 | H2 | 3.1° | 0.1° |
| H11 | C11 | N | HN | 0.3° | 0.0° |
| H14 | C14 | N15 | HN15 | 0.6° | 0.0° |
| H181 | C18 | C19 | H191 | 57.4° | 180.0° |
| H181 | C18 | C19 | H192 | 66.4° | 60.0° |
| H182 | C18 | C19 | H191 | 179.3° | 60.0° |
| H182 | C18 | C19 | H192 | 55.5° | 180.0° |
| H191 | C19 | C20 | H201 | 179.3° | NaN° |
| H191 | C19 | C20 | H202 | 61.0° | 60.0° |
| H192 | C19 | C20 | H201 | 56.9° | 60.0° |
| H192 | C19 | C20 | H202 | 175.3° | 180.0° |
| H201 | C20 | N21 | H211 | 9.3° | 64.0° |
| H201 | C20 | N21 | H212 | 129.3° | 60.0° |
| H202 | C20 | N21 | H211 | 109.0° | 176.0° |
| H202 | C20 | N21 | H212 | 11.0° | 60.0° |
| H23 | C23 | C26 | H26 | 3.6° | 0.1° |
| H24 | C24 | C26 | H26 | 2.3° | 0.1° |
