M49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N9 | sing | 1.40Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.50Å | Aromatic |
| C6 | N10 | sing | 1.40Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| N9 | C8 | sing | 1.34Å | 1.37Å | |
| N10 | C11 | sing | 1.35Å | 1.39Å | |
| O12 | C11 | doub | 1.21Å | 1.25Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.48Å | |
| C11 | C20 | sing | 1.51Å | 1.52Å | |
| C8 | O13 | doub | 1.21Å | 1.32Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C14 | C7 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | N16 | sing | 1.47Å | 1.48Å | |
| N16 | C17 | sing | 1.35Å | 1.36Å | |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | O18 | doub | 1.21Å | 1.25Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.7° | 120.3° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | H6 | 120.1° | 119.9° |
| C5 | C4 | H7 | 119.7° | 119.9° |
| C4 | C3 | N9 | 135.1° | 130.8° |
| C4 | C3 | C2 | 118.3° | 119.0° |
| C3 | C4 | H7 | 119.6° | 119.8° |
| C5 | C6 | N10 | 118.1° | 120.1° |
| C5 | C6 | C1 | 121.6° | 119.7° |
| C6 | C5 | H6 | 120.1° | 119.8° |
| N9 | C3 | C2 | 106.6° | 110.2° |
| C3 | N9 | C8 | 104.2° | 112.2° |
| C3 | N9 | H8 | 127.9° | 123.9° |
| C3 | C2 | C1 | 119.7° | 120.9° |
| C3 | C2 | C7 | 114.2° | 106.4° |
| N10 | C6 | C1 | 120.3° | 120.1° |
| C6 | N10 | C11 | 129.5° | 120.0° |
| C6 | N10 | H4 | 115.3° | 120.0° |
| C6 | C1 | C2 | 119.9° | 119.8° |
| C6 | C1 | H5 | 120.0° | 120.1° |
| N9 | C8 | O13 | 120.1° | 126.4° |
| N9 | C8 | C7 | 121.9° | 107.1° |
| C8 | N9 | H8 | 127.9° | 123.9° |
| N10 | C11 | O12 | 118.4° | 119.9° |
| N10 | C11 | C20 | 123.2° | 120.0° |
| C11 | N10 | H4 | 115.2° | 120.0° |
| O12 | C11 | C20 | 118.4° | 120.0° |
| C1 | C2 | C7 | 126.0° | 132.8° |
| C2 | C1 | H5 | 120.1° | 120.1° |
| C2 | C7 | C8 | 92.9° | 104.1° |
| C2 | C7 | C14 | 119.2° | 110.5° |
| C2 | C7 | H9 | 109.7° | 110.5° |
| C11 | C20 | H1 | 109.5° | 109.5° |
| C11 | C20 | H2 | 109.5° | 109.4° |
| C11 | C20 | H3 | 109.5° | 109.5° |
| O13 | C8 | C7 | 117.9° | 126.5° |
| C8 | C7 | C14 | 115.7° | 110.7° |
| C8 | C7 | H9 | 109.5° | 110.3° |
| C7 | C14 | C15 | 115.9° | 109.5° |
| C14 | C7 | H9 | 108.9° | 110.6° |
| C7 | C14 | H10 | 107.8° | 109.5° |
| C7 | C14 | H11 | 107.8° | 109.5° |
| C14 | C15 | N16 | 112.1° | 109.5° |
| C15 | C14 | H10 | 107.9° | 109.5° |
| C15 | C14 | H11 | 107.8° | 109.5° |
| C14 | C15 | H12 | 108.8° | 109.5° |
| C14 | C15 | H13 | 108.8° | 109.5° |
| C15 | N16 | C17 | 127.3° | 120.0° |
| N16 | C15 | H12 | 108.8° | 109.5° |
| N16 | C15 | H13 | 108.8° | 109.5° |
| C15 | N16 | H14 | 116.3° | 120.0° |
| N16 | C17 | C19 | 113.8° | 120.0° |
| N16 | C17 | O18 | 125.8° | 120.0° |
| C17 | N16 | H14 | 116.3° | 120.0° |
| C19 | C17 | O18 | 120.4° | 120.0° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C17 | C19 | H16 | 109.5° | 109.4° |
| C17 | C19 | H17 | 109.5° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H1 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | N9 | 179.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.5° | 0.3° |
| C4 | C5 | C6 | N10 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | N9 | C2 | 179.5° | 179.7° |
| C4 | C3 | N9 | C8 | 178.4° | 180.0° |
| C4 | C3 | C2 | C1 | 2.4° | 0.3° |
| C4 | C3 | C2 | C7 | 178.7° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C4 | C3 | N9 | H8 | 1.7° | 0.0° |
| C5 | C6 | N10 | C1 | 179.8° | 179.7° |
| C5 | C6 | N10 | C11 | 176.0° | 145.2° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C5 | C6 | N10 | H4 | 4.0° | 34.8° |
| C5 | C6 | C1 | H5 | 179.8° | 179.8° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C3 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C3 | C2 | C1 | 178.0° | 180.0° |
| N9 | C3 | C2 | C7 | 1.7° | 0.0° |
| C3 | N9 | C8 | O13 | 179.8° | 179.9° |
| C3 | N9 | C8 | C7 | 4.0° | 0.4° |
| N9 | C3 | C4 | H7 | 1.0° | 0.0° |
| C3 | C2 | C1 | C6 | 1.7° | 0.0° |
| C2 | C3 | N9 | C8 | 1.2° | 0.3° |
| C3 | C2 | C1 | C7 | 175.8° | 180.0° |
| C3 | C2 | C7 | C8 | 3.3° | 0.2° |
| C3 | C2 | C7 | C14 | 125.0° | 118.7° |
| C3 | C2 | C1 | H5 | 178.3° | 180.0° |
| C2 | C3 | C4 | H7 | 178.5° | 179.7° |
| C2 | C3 | N9 | H8 | 178.8° | 179.8° |
| C3 | C2 | C7 | H9 | 108.5° | 118.6° |
| C6 | N10 | C11 | H4 | 180.0° | 179.9° |
| C6 | N10 | C11 | O12 | 167.2° | 4.6° |
| N10 | C6 | C1 | C2 | 179.6° | 180.0° |
| C6 | N10 | C11 | C20 | 13.4° | 175.1° |
| N10 | C6 | C1 | H5 | 0.4° | 0.0° |
| N10 | C6 | C5 | H6 | 0.5° | 0.0° |
| C1 | C6 | N10 | C11 | 3.8° | 35.0° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 177.6° | 180.0° |
| C1 | C6 | N10 | H4 | 176.2° | 144.9° |
| C1 | C6 | C5 | H6 | 179.3° | 179.7° |
| N9 | C8 | C7 | C2 | 4.6° | 0.4° |
| N9 | C8 | O13 | C7 | 176.3° | 179.5° |
| N9 | C8 | C7 | C14 | 129.1° | 118.3° |
| N9 | C8 | C7 | H9 | 107.4° | 119.0° |
| N10 | C11 | O12 | C20 | 179.5° | 179.7° |
| N10 | C11 | C20 | H1 | 179.4° | 89.7° |
| N10 | C11 | C20 | H2 | 60.5° | 30.3° |
| N10 | C11 | C20 | H3 | 59.4° | 150.3° |
| O12 | C11 | C20 | H1 | 0.0° | 90.0° |
| O12 | C11 | C20 | H2 | 120.0° | 150.0° |
| O12 | C11 | C20 | H3 | 120.0° | 30.0° |
| O12 | C11 | N10 | H4 | 12.8° | 175.4° |
| C1 | C2 | C7 | C8 | 179.4° | 179.7° |
| C1 | C2 | C7 | C14 | 59.0° | 61.4° |
| C1 | C2 | C7 | H9 | 67.5° | 61.3° |
| C2 | C7 | C8 | O13 | 179.2° | 180.0° |
| C2 | C7 | C8 | C14 | 124.5° | 118.8° |
| C2 | C7 | C8 | H9 | 112.0° | 118.5° |
| C2 | C7 | C14 | H9 | 126.8° | 122.7° |
| C2 | C7 | C14 | C15 | 112.6° | 175.0° |
| C7 | C2 | C1 | H5 | 2.4° | 0.0° |
| C2 | C7 | C14 | H10 | 8.4° | 55.0° |
| C2 | C7 | C14 | H11 | 126.5° | 65.0° |
| C11 | C20 | H1 | H2 | 120.0° | 119.9° |
| C11 | C20 | H1 | H3 | 120.0° | 120.0° |
| C11 | C20 | H2 | H3 | 120.0° | 120.0° |
| C20 | C11 | N10 | H4 | 166.6° | 5.0° |
| O13 | C8 | C7 | C14 | 54.7° | 61.3° |
| O13 | C8 | N9 | H8 | 0.2° | 0.0° |
| O13 | C8 | C7 | H9 | 68.8° | 61.4° |
| C8 | C7 | C14 | H9 | 123.8° | 122.5° |
| C8 | C7 | C14 | C15 | 138.0° | 70.2° |
| C7 | C8 | N9 | H8 | 176.0° | 179.6° |
| C8 | C7 | C14 | H10 | 101.0° | 169.8° |
| C8 | C7 | C14 | H11 | 17.1° | 49.8° |
| C7 | C14 | C15 | H10 | 120.9° | 120.0° |
| C7 | C14 | C15 | H11 | 120.9° | 120.0° |
| C7 | C14 | C15 | N16 | 143.1° | 180.0° |
| C7 | C14 | H10 | H11 | 117.1° | 120.0° |
| C7 | C14 | C15 | H12 | 22.7° | 60.0° |
| C7 | C14 | C15 | H13 | 96.5° | 60.0° |
| C14 | C15 | N16 | H12 | 120.4° | 120.0° |
| C14 | C15 | N16 | H13 | 120.4° | 120.0° |
| C14 | C15 | N16 | C17 | 139.6° | 179.9° |
| C15 | C14 | C7 | H9 | 14.3° | 52.3° |
| C15 | C14 | H10 | H11 | 117.1° | 120.0° |
| C14 | C15 | H12 | H13 | 118.8° | 120.0° |
| C14 | C15 | N16 | H14 | 40.4° | 0.1° |
| C15 | N16 | C17 | H14 | 180.0° | 179.9° |
| C15 | N16 | C17 | C19 | 178.6° | 180.0° |
| C15 | N16 | C17 | O18 | 1.0° | 0.1° |
| N16 | C15 | C14 | H10 | 95.9° | 60.0° |
| N16 | C15 | C14 | H11 | 22.2° | 60.0° |
| N16 | C15 | H12 | H13 | 118.8° | 120.0° |
| N16 | C17 | C19 | O18 | 179.6° | 179.9° |
| C17 | N16 | C15 | H12 | 100.0° | 60.1° |
| C17 | N16 | C15 | H13 | 19.2° | 59.9° |
| N16 | C17 | C19 | H15 | 179.6° | 90.0° |
| N16 | C17 | C19 | H16 | 59.6° | 150.1° |
| N16 | C17 | C19 | H17 | 60.3° | 30.1° |
| C19 | C17 | N16 | H14 | 1.4° | 0.1° |
| C17 | C19 | H15 | H16 | 120.0° | 119.9° |
| C17 | C19 | H15 | H17 | 120.0° | 120.0° |
| C17 | C19 | H16 | H17 | 120.0° | 120.0° |
| O18 | C17 | N16 | H14 | 179.0° | 180.0° |
| O18 | C17 | C19 | H15 | 0.0° | 89.9° |
| O18 | C17 | C19 | H16 | 120.0° | 30.0° |
| O18 | C17 | C19 | H17 | 120.0° | 150.0° |
| H1 | C20 | H2 | H3 | 120.0° | 120.0° |
| H6 | C5 | C4 | H7 | 0.0° | 0.0° |
| H9 | C7 | C14 | H10 | 135.2° | 67.6° |
| H9 | C7 | C14 | H11 | 106.7° | 172.3° |
| H10 | C14 | C15 | H12 | 143.7° | 180.0° |
| H10 | C14 | C15 | H13 | 24.4° | 60.0° |
| H11 | C14 | C15 | H12 | 98.2° | 60.0° |
| H11 | C14 | C15 | H13 | 142.6° | 180.0° |
| H12 | C15 | N16 | H14 | 80.0° | 120.1° |
| H13 | C15 | N16 | H14 | 160.8° | 119.9° |
| H15 | C19 | H16 | H17 | 120.0° | 120.1° |
