MXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C9 | doub | 1.22Å | 1.27Å | |
| N10 | C9 | sing | 1.35Å | 1.40Å | |
| C9 | C8 | sing | 1.41Å | 1.40Å | |
| C16 | N10 | sing | 1.46Å | 1.46Å | |
| N10 | C3 | sing | 1.38Å | 1.41Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.37Å | Aromatic |
| O12 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | O11 | sing | 1.36Å | 1.36Å | |
| O11 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C2 | C7 | sing | 1.46Å | 1.49Å | |
| C8 | C7 | doub | 1.36Å | 1.41Å | |
| C7 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C9 | N10 | 117.0° | 119.1° |
| O17 | C9 | C8 | 123.1° | 119.2° |
| N10 | C9 | C8 | 119.9° | 121.6° |
| C9 | N10 | C16 | 116.6° | 119.5° |
| C9 | N10 | C3 | 121.1° | 120.9° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C16 | N10 | C3 | 122.2° | 119.6° |
| N10 | C16 | H16 | 109.5° | 109.5° |
| N10 | C16 | H16A | 109.5° | 109.4° |
| N10 | C16 | H16B | 109.5° | 109.5° |
| N10 | C3 | C4 | 118.3° | 120.9° |
| N10 | C3 | C2 | 120.9° | 119.6° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C4 | C3 | C2 | 120.8° | 119.5° |
| C3 | C4 | O12 | 114.2° | 120.0° |
| C3 | C4 | C5 | 122.5° | 120.0° |
| C3 | C2 | C1 | 118.4° | 119.9° |
| C3 | C2 | C7 | 118.8° | 119.0° |
| O12 | C4 | C5 | 123.2° | 120.0° |
| C4 | O12 | C13 | 119.6° | 117.0° |
| C4 | C5 | C6 | 116.5° | 120.7° |
| C4 | C5 | H5 | 121.8° | 119.7° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| O12 | C13 | H13A | 109.5° | 109.5° |
| O12 | C13 | H13B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C6 | C5 | H5 | 121.8° | 119.6° |
| C5 | C6 | C1 | 120.0° | 120.4° |
| C5 | C6 | H6 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 119.8° |
| C6 | C1 | C2 | 121.7° | 119.6° |
| C6 | C1 | O11 | 120.6° | 120.2° |
| C2 | C1 | O11 | 117.6° | 120.3° |
| C1 | C2 | C7 | 122.8° | 121.1° |
| C1 | O11 | C14 | 117.4° | 117.0° |
| O11 | C14 | H14 | 109.5° | 109.5° |
| O11 | C14 | H14A | 109.5° | 109.5° |
| O11 | C14 | H14B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| C2 | C7 | C8 | 118.8° | 118.5° |
| C2 | C7 | C15 | 121.8° | 120.7° |
| C8 | C7 | C15 | 119.4° | 120.7° |
| C7 | C8 | H8 | 119.8° | 119.8° |
| C7 | C15 | H15 | 109.5° | 109.5° |
| C7 | C15 | H15A | 109.5° | 109.5° |
| C7 | C15 | H15B | 109.4° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C9 | N10 | C8 | 178.9° | 179.7° |
| O17 | C9 | N10 | C16 | 0.1° | 0.0° |
| O17 | C9 | N10 | C3 | 178.9° | 180.0° |
| O17 | C9 | C8 | C7 | 179.9° | 179.7° |
| O17 | C9 | C8 | H8 | 0.0° | 0.0° |
| C9 | N10 | C16 | C3 | 178.8° | 180.0° |
| C9 | N10 | C16 | H16 | 67.8° | 0.1° |
| C9 | N10 | C16 | H16A | 172.2° | 120.0° |
| C9 | N10 | C16 | H16B | 52.2° | 120.0° |
| C9 | N10 | C3 | C4 | 179.3° | 180.0° |
| C9 | N10 | C3 | C2 | 0.7° | 0.0° |
| N10 | C9 | C8 | C7 | 1.1° | 0.6° |
| N10 | C9 | C8 | H8 | 178.9° | 179.7° |
| C8 | C9 | N10 | C16 | 178.8° | 179.7° |
| C8 | C9 | N10 | C3 | 0.0° | 0.3° |
| C9 | C8 | C7 | C2 | 1.5° | 0.6° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | C15 | 179.8° | 179.7° |
| N10 | C16 | H16 | H16A | 120.0° | 119.9° |
| N10 | C16 | H16 | H16B | 120.0° | 120.0° |
| N10 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | N10 | C3 | C4 | 2.0° | 0.0° |
| C16 | N10 | C3 | C2 | 179.5° | 180.0° |
| C3 | N10 | C16 | H16 | 113.5° | 179.9° |
| C3 | N10 | C16 | H16A | 6.5° | 60.0° |
| C3 | N10 | C16 | H16B | 126.6° | 60.0° |
| N10 | C3 | C4 | C2 | 178.5° | 180.0° |
| N10 | C3 | C4 | O12 | 0.4° | 0.0° |
| N10 | C3 | C4 | C5 | 179.5° | 180.0° |
| N10 | C3 | C2 | C1 | 179.1° | 180.0° |
| N10 | C3 | C2 | C7 | 0.4° | 0.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| C3 | C4 | O12 | C5 | 179.0° | 180.0° |
| C3 | C4 | O12 | C13 | 162.7° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | C7 | 178.9° | 180.0° |
| C2 | C3 | C4 | O12 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | O11 | 178.4° | 180.0° |
| C3 | C2 | C7 | C8 | 0.7° | 0.3° |
| C3 | C2 | C7 | C15 | 179.5° | 180.0° |
| C4 | O12 | C13 | H13 | 96.5° | 60.0° |
| C4 | O12 | C13 | H13A | 23.5° | 60.0° |
| C4 | O12 | C13 | H13B | 143.5° | 180.0° |
| O12 | C4 | C5 | C6 | 179.2° | 180.0° |
| O12 | C4 | C5 | H5 | 0.7° | 0.0° |
| C5 | C4 | O12 | C13 | 18.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.1° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| O12 | C13 | H13 | H13A | 120.0° | 120.0° |
| O12 | C13 | H13 | H13B | 120.0° | 120.0° |
| O12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.1° |
| C5 | C6 | C1 | O11 | 178.5° | 180.0° |
| H5 | C5 | C6 | C1 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C2 | O11 | 177.5° | 180.0° |
| C6 | C1 | O11 | C14 | 6.8° | 0.0° |
| C6 | C1 | C2 | C7 | 179.7° | 180.0° |
| H6 | C6 | C1 | C2 | 179.0° | 180.0° |
| H6 | C6 | C1 | O11 | 1.5° | 0.0° |
| C2 | C1 | O11 | C14 | 170.7° | 180.0° |
| C1 | C2 | C7 | C8 | 179.9° | 179.7° |
| C1 | C2 | C7 | C15 | 1.1° | 0.0° |
| C1 | O11 | C14 | H14 | 115.3° | 60.0° |
| C1 | O11 | C14 | H14A | 4.7° | 60.1° |
| C1 | O11 | C14 | H14B | 124.7° | 180.0° |
| O11 | C1 | C2 | C7 | 2.2° | 0.0° |
| O11 | C14 | H14 | H14A | 120.0° | 120.1° |
| O11 | C14 | H14 | H14B | 120.0° | 120.0° |
| O11 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C2 | C7 | C8 | C15 | 178.8° | 179.7° |
| C2 | C7 | C15 | H15 | 67.3° | 60.1° |
| C2 | C7 | C15 | H15A | 52.7° | 180.0° |
| C2 | C7 | C15 | H15B | 172.7° | 60.0° |
| C2 | C7 | C8 | H8 | 178.5° | 179.7° |
| C8 | C7 | C15 | H15 | 111.4° | 119.6° |
| C8 | C7 | C15 | H15A | 128.6° | 0.3° |
| C8 | C7 | C15 | H15B | 8.6° | 120.3° |
| C7 | C15 | H15 | H15A | 120.0° | 120.0° |
| C7 | C15 | H15 | H15B | 120.0° | 120.0° |
| C7 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C7 | C8 | H8 | 0.2° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
