XM5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C9 | doub | 1.22Å | 1.25Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | |
| C9 | N10 | sing | 1.34Å | 1.43Å | |
| N10 | C3 | sing | 1.38Å | 1.41Å | |
| N10 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | O11 | sing | 1.37Å | 1.36Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O13 | sing | 1.37Å | 1.35Å | |
| O13 | C12 | sing | 1.44Å | 1.44Å | |
| O11 | C12 | sing | 1.44Å | 1.43Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | sing | 1.47Å | 1.49Å | |
| O16 | C7 | sing | 1.35Å | 1.37Å | |
| C8 | C7 | doub | 1.37Å | 1.40Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C9 | C8 | 118.9° | 119.1° |
| O15 | C9 | N10 | 118.4° | 119.1° |
| C8 | C9 | N10 | 122.7° | 121.8° |
| C9 | C8 | C7 | 121.0° | 120.2° |
| C9 | C8 | H8 | 119.5° | 119.9° |
| C9 | N10 | C3 | 118.8° | 121.1° |
| C9 | N10 | C14 | 118.2° | 119.4° |
| C3 | N10 | C14 | 122.9° | 119.4° |
| N10 | C3 | C2 | 120.6° | 119.6° |
| N10 | C3 | C4 | 124.3° | 121.0° |
| N10 | C14 | H14 | 109.5° | 109.5° |
| N10 | C14 | H14A | 109.5° | 109.5° |
| N10 | C14 | H14B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C2 | C3 | C4 | 115.1° | 119.4° |
| C3 | C2 | C1 | 121.3° | 120.0° |
| C3 | C2 | C7 | 117.5° | 118.9° |
| C3 | C4 | C5 | 119.2° | 119.7° |
| C3 | C4 | O11 | 131.9° | 131.5° |
| C5 | C4 | O11 | 108.8° | 108.8° |
| C4 | C5 | C6 | 123.7° | 120.3° |
| C4 | C5 | O13 | 107.2° | 108.6° |
| C4 | O11 | C12 | 107.6° | 105.4° |
| C6 | C5 | O13 | 129.1° | 131.1° |
| C5 | C6 | C1 | 117.6° | 120.6° |
| C5 | C6 | H6 | 121.2° | 119.6° |
| C5 | O13 | C12 | 108.8° | 105.6° |
| O13 | C12 | O11 | 105.6° | 103.7° |
| O13 | C12 | H12 | 110.8° | 110.6° |
| O13 | C12 | H12A | 111.6° | 110.6° |
| O11 | C12 | H12 | 110.8° | 110.6° |
| O11 | C12 | H12A | 111.6° | 110.7° |
| H12 | C12 | H12A | 106.5° | 110.5° |
| C1 | C6 | H6 | 121.2° | 119.7° |
| C6 | C1 | C2 | 123.1° | 119.9° |
| C6 | C1 | H1 | 118.5° | 120.0° |
| C2 | C1 | H1 | 118.5° | 120.0° |
| C1 | C2 | C7 | 121.2° | 121.1° |
| C2 | C7 | O16 | 122.0° | 120.8° |
| C2 | C7 | C8 | 119.4° | 118.4° |
| O16 | C7 | C8 | 118.5° | 120.8° |
| C7 | O16 | C17 | 117.1° | 117.0° |
| C7 | C8 | H8 | 119.5° | 119.9° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.5° |
| O16 | C17 | H17B | 109.4° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C9 | C8 | N10 | 179.8° | 179.7° |
| O15 | C9 | N10 | C3 | 178.8° | 180.0° |
| O15 | C9 | N10 | C14 | 1.7° | 0.0° |
| O15 | C9 | C8 | C7 | 179.8° | 179.7° |
| O15 | C9 | C8 | H8 | 0.2° | 0.0° |
| C8 | C9 | N10 | C3 | 1.5° | 0.3° |
| C8 | C9 | N10 | C14 | 178.6° | 179.7° |
| C9 | C8 | C7 | C2 | 0.1° | 0.5° |
| C9 | C8 | C7 | O16 | 179.6° | 179.8° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | N10 | C3 | C14 | 176.9° | 180.0° |
| C9 | N10 | C14 | H14 | 108.1° | 0.0° |
| C9 | N10 | C14 | H14A | 131.9° | 120.0° |
| C9 | N10 | C14 | H14B | 11.9° | 120.0° |
| C9 | N10 | C3 | C2 | 1.8° | 0.0° |
| C9 | N10 | C3 | C4 | 179.6° | 180.0° |
| N10 | C9 | C8 | C7 | 0.5° | 0.6° |
| N10 | C9 | C8 | H8 | 179.6° | 179.7° |
| C3 | N10 | C14 | H14 | 68.9° | 180.0° |
| C3 | N10 | C14 | H14A | 51.1° | 60.0° |
| C3 | N10 | C14 | H14B | 171.2° | 60.0° |
| N10 | C3 | C2 | C4 | 178.6° | 180.0° |
| N10 | C3 | C4 | C5 | 179.5° | 180.0° |
| N10 | C3 | C4 | O11 | 3.4° | 0.0° |
| N10 | C3 | C2 | C1 | 179.0° | 180.0° |
| N10 | C3 | C2 | C7 | 1.3° | 0.0° |
| N10 | C14 | H14 | H14A | 120.0° | 120.0° |
| N10 | C14 | H14 | H14B | 120.0° | 120.0° |
| N10 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | N10 | C3 | C2 | 178.8° | 180.0° |
| C14 | N10 | C3 | C4 | 2.7° | 0.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | O11 | 178.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | C7 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C3 | C2 | C7 | O16 | 179.2° | 179.9° |
| C3 | C2 | C7 | C8 | 0.3° | 0.3° |
| C3 | C4 | C5 | O11 | 177.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | O13 | 179.8° | 180.0° |
| C3 | C4 | O11 | C12 | 170.6° | 162.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | O13 | 179.0° | 179.9° |
| C4 | C5 | O13 | C12 | 10.0° | 17.4° |
| C5 | C4 | O11 | C12 | 6.7° | 17.3° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| O11 | C4 | C5 | C6 | 178.7° | 180.0° |
| O11 | C4 | C5 | O13 | 2.1° | 0.1° |
| C4 | O11 | C12 | O13 | 12.5° | 27.1° |
| C4 | O11 | C12 | H12 | 107.5° | 91.4° |
| C4 | O11 | C12 | H12A | 134.0° | 145.7° |
| C6 | C5 | O13 | C12 | 170.8° | 162.7° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C5 | O13 | C12 | O11 | 14.0° | 27.2° |
| C5 | O13 | C12 | H12 | 106.0° | 91.4° |
| C5 | O13 | C12 | H12A | 135.5° | 145.8° |
| O13 | C5 | C6 | C1 | 179.4° | 180.0° |
| O13 | C5 | C6 | H6 | 0.5° | 0.1° |
| O13 | C12 | O11 | H12 | 120.0° | 118.5° |
| O13 | C12 | O11 | H12A | 121.5° | 118.6° |
| O13 | C12 | H12 | H12A | 121.6° | 122.8° |
| O11 | C12 | H12 | H12A | 121.6° | 122.9° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 179.5° | 180.0° |
| H6 | C6 | C1 | C2 | 179.8° | 180.0° |
| H6 | C6 | C1 | H1 | 0.2° | 0.0° |
| C1 | C2 | C7 | O16 | 0.6° | 0.1° |
| C1 | C2 | C7 | C8 | 180.0° | 179.7° |
| H1 | C1 | C2 | C7 | 0.5° | 0.0° |
| C2 | C7 | O16 | C8 | 179.4° | 179.7° |
| C2 | C7 | C8 | H8 | 179.9° | 179.7° |
| C2 | C7 | O16 | C17 | 146.3° | 180.0° |
| O16 | C7 | C8 | H8 | 0.4° | 0.1° |
| C7 | O16 | C17 | H17 | 116.9° | 60.0° |
| C7 | O16 | C17 | H17A | 123.1° | 60.0° |
| C7 | O16 | C17 | H17B | 3.1° | 180.0° |
| C8 | C7 | O16 | C17 | 33.1° | 0.3° |
| O16 | C17 | H17 | H17A | 120.0° | 120.0° |
| O16 | C17 | H17 | H17B | 120.0° | 120.0° |
| O16 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
