M42
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | C7 | sing | 1.46Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | N10 | sing | 1.38Å | 1.35Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | O13 | sing | 1.37Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | O11 | sing | 1.36Å | 1.34Å | |
| C7 | C8 | doub | 1.36Å | 1.41Å | |
| C7 | C14 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.41Å | 1.44Å | |
| C9 | N10 | sing | 1.34Å | 1.34Å | |
| C9 | O15 | doub | 1.22Å | 1.29Å | |
| O11 | C12 | sing | 1.44Å | 1.47Å | |
| C12 | O13 | sing | 1.44Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.8° | 119.9° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C7 | 123.7° | 121.1° |
| C2 | C1 | H1 | 118.1° | 120.1° |
| C1 | C6 | C5 | 115.5° | 120.7° |
| C6 | C1 | H1 | 118.1° | 120.1° |
| C1 | C6 | H6 | 122.3° | 119.7° |
| C3 | C2 | C7 | 114.9° | 119.0° |
| C2 | C3 | C4 | 114.2° | 119.5° |
| C2 | C3 | N10 | 124.2° | 119.6° |
| C2 | C7 | C8 | 117.2° | 118.5° |
| C2 | C7 | C14 | 120.0° | 120.7° |
| C4 | C3 | N10 | 121.5° | 120.9° |
| C3 | C4 | C5 | 119.7° | 119.7° |
| C3 | C4 | O13 | 128.4° | 131.5° |
| C3 | N10 | C9 | 120.7° | 120.9° |
| C3 | N10 | HN10 | 119.6° | 119.5° |
| C5 | C4 | O13 | 111.8° | 108.7° |
| C4 | C5 | C6 | 125.3° | 120.3° |
| C4 | C5 | O11 | 105.6° | 108.6° |
| C4 | O13 | C12 | 105.4° | 105.4° |
| C6 | C5 | O11 | 129.1° | 131.1° |
| C5 | C6 | H6 | 122.2° | 119.6° |
| C5 | O11 | C12 | 110.1° | 105.6° |
| C8 | C7 | C14 | 122.8° | 120.7° |
| C7 | C8 | C9 | 122.5° | 120.3° |
| C7 | C8 | H8 | 118.7° | 119.9° |
| C7 | C14 | H14 | 109.5° | 109.4° |
| C7 | C14 | H14A | 109.5° | 109.5° |
| C7 | C14 | H14B | 109.5° | 109.5° |
| C8 | C9 | N10 | 120.4° | 121.7° |
| C8 | C9 | O15 | 122.2° | 119.1° |
| C9 | C8 | H8 | 118.7° | 119.8° |
| N10 | C9 | O15 | 117.4° | 119.2° |
| C9 | N10 | HN10 | 119.7° | 119.5° |
| O11 | C12 | O13 | 106.4° | 103.6° |
| O11 | C12 | H12 | 110.5° | 110.6° |
| O11 | C12 | H12A | 110.5° | 110.6° |
| O13 | C12 | H12 | 110.5° | 110.6° |
| O13 | C12 | H12A | 110.5° | 110.6° |
| H12 | C12 | H12A | 108.4° | 110.7° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C7 | 177.4° | 179.9° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | N10 | 177.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C7 | C8 | 177.4° | 180.0° |
| C1 | C2 | C7 | C14 | 2.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C6 | C1 | C2 | C7 | 178.5° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O11 | 179.6° | 180.0° |
| C2 | C3 | C4 | N10 | 179.1° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | O13 | 178.6° | 180.0° |
| C3 | C2 | C7 | C8 | 0.0° | 0.1° |
| C3 | C2 | C7 | C14 | 179.8° | 179.9° |
| C2 | C3 | N10 | C9 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 178.7° | 179.7° |
| C2 | C3 | N10 | HN10 | 179.7° | 180.0° |
| C7 | C2 | C3 | C4 | 178.7° | 179.9° |
| C7 | C2 | C3 | N10 | 0.3° | 0.2° |
| C2 | C7 | C8 | C14 | 179.9° | 180.0° |
| C2 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C2 | C1 | H1 | 1.5° | 0.2° |
| C2 | C7 | C8 | H8 | 179.2° | 179.9° |
| C2 | C7 | C14 | H14 | 180.0° | 90.0° |
| C2 | C7 | C14 | H14A | 60.0° | 150.0° |
| C2 | C7 | C14 | H14B | 60.0° | 29.9° |
| C3 | C4 | C5 | O13 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C5 | O11 | 179.5° | 180.0° |
| C4 | C3 | N10 | C9 | 179.2° | 179.9° |
| C3 | C4 | O13 | C12 | 176.0° | 162.7° |
| C4 | C3 | N10 | HN10 | 0.7° | 0.0° |
| N10 | C3 | C4 | C5 | 179.1° | 179.9° |
| N10 | C3 | C4 | O13 | 2.3° | 0.1° |
| C3 | N10 | C9 | C8 | 1.1° | 0.0° |
| C3 | N10 | C9 | HN10 | 180.0° | 179.9° |
| C3 | N10 | C9 | O15 | 179.2° | 180.0° |
| C4 | C5 | C6 | O11 | 178.9° | 180.0° |
| C4 | C5 | O11 | C12 | 4.3° | 17.3° |
| C5 | C4 | O13 | C12 | 5.3° | 17.3° |
| C4 | C5 | C6 | H6 | 178.6° | 179.9° |
| O13 | C4 | C5 | C6 | 179.7° | 180.0° |
| O13 | C4 | C5 | O11 | 0.6° | 0.0° |
| C4 | O13 | C12 | O11 | 7.5° | 27.1° |
| C4 | O13 | C12 | H12 | 127.5° | 91.4° |
| C4 | O13 | C12 | H12A | 112.5° | 145.6° |
| C6 | C5 | O11 | C12 | 174.7° | 162.6° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C5 | O11 | C12 | O13 | 7.6° | 27.2° |
| O11 | C5 | C6 | H6 | 0.3° | 0.1° |
| C5 | O11 | C12 | H12 | 127.6° | 91.3° |
| C5 | O11 | C12 | H12A | 112.4° | 145.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N10 | 1.5° | 0.1° |
| C7 | C8 | C9 | O15 | 178.8° | 179.9° |
| C8 | C7 | C14 | H14 | 0.2° | 90.0° |
| C8 | C7 | C14 | H14A | 119.8° | 30.0° |
| C8 | C7 | C14 | H14B | 120.1° | 150.0° |
| C14 | C7 | C8 | C9 | 179.3° | 179.9° |
| C14 | C7 | C8 | H8 | 0.7° | 0.1° |
| C7 | C14 | H14 | H14A | 120.0° | 120.0° |
| C7 | C14 | H14 | H14B | 120.0° | 120.0° |
| C7 | C14 | H14A | H14B | 120.0° | 120.0° |
| C8 | C9 | N10 | O15 | 179.7° | 180.0° |
| C8 | C9 | N10 | HN10 | 178.9° | 179.9° |
| N10 | C9 | C8 | H8 | 178.5° | 179.9° |
| O15 | C9 | C8 | H8 | 1.1° | 0.0° |
| O15 | C9 | N10 | HN10 | 0.8° | 0.1° |
| O11 | C12 | O13 | H12 | 120.0° | 118.5° |
| O11 | C12 | O13 | H12A | 120.0° | 118.5° |
| O11 | C12 | H12 | H12A | 121.3° | 122.9° |
| O13 | C12 | H12 | H12A | 121.2° | 122.9° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
