MXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C5 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.40Å | 1.45Å | |
| C12 | C11 | doub | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| C11 | N3 | sing | 1.35Å | 1.41Å | |
| C14 | C2 | sing | 1.40Å | 1.51Å | |
| N3 | C2 | sing | 1.36Å | 1.43Å | |
| N3 | C4 | sing | 1.46Å | 1.48Å | |
| C2 | O1 | doub | 1.22Å | 1.26Å | |
| C4 | C5 | sing | 1.52Å | 1.52Å | |
| C5 | C6 | sing | 1.52Å | 1.52Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | N7 | sing | 1.47Å | 1.46Å | |
| C4 | HC4B | sing | 1.09Å | 1.10Å | |
| C4 | HC4A | sing | 1.09Å | 1.10Å | |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C6 | HC6B | sing | 1.09Å | 1.10Å | |
| C6 | HC6A | sing | 1.09Å | 1.10Å | |
| C8 | HC8B | sing | 1.09Å | 1.10Å | |
| C8 | HC8A | sing | 1.09Å | 1.10Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| C13 | HC13 | sing | 1.08Å | 1.08Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C16 | 110.4° | 109.5° |
| O18 | C17 | H17B | 109.2° | 109.4° |
| O18 | C17 | H17A | 109.2° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| C17 | C16 | C15 | 111.6° | 109.5° |
| C17 | C16 | H16B | 109.0° | 109.5° |
| C17 | C16 | H16A | 108.9° | 109.5° |
| C16 | C17 | H17B | 109.2° | 109.5° |
| C16 | C17 | H17A | 109.2° | 109.5° |
| C16 | C15 | C14 | 112.5° | 109.5° |
| C16 | C15 | H15B | 108.7° | 109.4° |
| C16 | C15 | H15A | 108.7° | 109.4° |
| C15 | C16 | H16B | 108.9° | 109.4° |
| C15 | C16 | H16A | 109.0° | 109.5° |
| C9 | C10 | C5 | 107.5° | 107.5° |
| C10 | C9 | C11 | 109.7° | 109.2° |
| C10 | C9 | C8 | 109.5° | 108.0° |
| C10 | C9 | HC9 | 108.9° | 111.0° |
| C9 | C10 | H10B | 110.0° | 109.8° |
| C9 | C10 | H10A | 110.0° | 109.9° |
| C10 | C5 | C4 | 110.0° | 109.4° |
| C10 | C5 | C6 | 109.4° | 110.9° |
| C10 | C5 | HC5 | 108.2° | 107.9° |
| C5 | C10 | H10B | 109.9° | 109.8° |
| C5 | C10 | H10A | 109.9° | 109.9° |
| C13 | C12 | C11 | 122.0° | 120.6° |
| C12 | C13 | C14 | 118.9° | 118.9° |
| C13 | C12 | HC12 | 119.0° | 119.7° |
| C12 | C13 | HC13 | 120.5° | 120.6° |
| C12 | C11 | C9 | 121.5° | 117.4° |
| C12 | C11 | N3 | 119.6° | 120.6° |
| C11 | C12 | HC12 | 119.0° | 119.7° |
| C13 | C14 | C15 | 119.4° | 120.4° |
| C13 | C14 | C2 | 122.2° | 119.1° |
| C14 | C13 | HC13 | 120.5° | 120.5° |
| C15 | C14 | C2 | 118.1° | 120.5° |
| C14 | C15 | H15B | 108.7° | 109.4° |
| C14 | C15 | H15A | 108.7° | 109.5° |
| C11 | C9 | C8 | 110.9° | 107.5° |
| C9 | C11 | N3 | 118.8° | 122.1° |
| C11 | C9 | HC9 | 109.1° | 110.6° |
| C9 | C8 | N7 | 110.2° | 108.0° |
| C9 | C8 | HC8B | 109.3° | 109.8° |
| C9 | C8 | HC8A | 109.3° | 109.8° |
| C8 | C9 | HC9 | 108.7° | 110.6° |
| C11 | N3 | C2 | 123.4° | 119.8° |
| C11 | N3 | C4 | 122.8° | 123.3° |
| C14 | C2 | N3 | 113.8° | 120.8° |
| C14 | C2 | O1 | 125.1° | 119.6° |
| C2 | N3 | C4 | 113.8° | 116.9° |
| N3 | C2 | O1 | 121.1° | 119.6° |
| N3 | C4 | C5 | 115.4° | 112.4° |
| N3 | C4 | HC4B | 108.0° | 108.9° |
| N3 | C4 | HC4A | 107.9° | 108.9° |
| C4 | C5 | C6 | 112.8° | 111.9° |
| C5 | C4 | HC4B | 108.0° | 108.9° |
| C5 | C4 | HC4A | 108.0° | 108.9° |
| C4 | C5 | HC5 | 108.1° | 108.3° |
| C5 | C6 | N7 | 110.2° | 111.1° |
| C6 | C5 | HC5 | 108.1° | 108.4° |
| C5 | C6 | HC6B | 109.3° | 109.1° |
| C5 | C6 | HC6A | 109.3° | 109.1° |
| C8 | N7 | C6 | 111.5° | 111.2° |
| N7 | C8 | HC8B | 109.3° | 109.7° |
| N7 | C8 | HC8A | 109.3° | 109.8° |
| C8 | N7 | HN7 | 109.0° | 111.0° |
| N7 | C6 | HC6B | 109.3° | 109.2° |
| N7 | C6 | HC6A | 109.3° | 109.2° |
| C6 | N7 | HN7 | 108.9° | 111.0° |
| HC4B | C4 | HC4A | 109.5° | 108.7° |
| HC6B | C6 | HC6A | 109.5° | 109.1° |
| HC8B | C8 | HC8A | 109.5° | 109.8° |
| H10B | C10 | H10A | 109.5° | 109.9° |
| H15B | C15 | H15A | 109.5° | 109.5° |
| H16B | C16 | H16A | 109.5° | 109.4° |
| H17B | C17 | H17A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C16 | H17B | 120.1° | 120.0° |
| O18 | C17 | C16 | H17A | 120.1° | 120.0° |
| O18 | C17 | C16 | C15 | 64.2° | 180.0° |
| O18 | C17 | C16 | H16B | 56.1° | 60.0° |
| O18 | C17 | C16 | H16A | 175.4° | 60.0° |
| O18 | C17 | H17B | H17A | 119.6° | 120.0° |
| C17 | C16 | C15 | H16B | 120.3° | 120.0° |
| C17 | C16 | C15 | H16A | 120.3° | 120.1° |
| C17 | C16 | C15 | C14 | 62.8° | 180.0° |
| C17 | C16 | C15 | H15B | 57.6° | 60.0° |
| C17 | C16 | C15 | H15A | 176.7° | 59.9° |
| C17 | C16 | H16B | H16A | 119.0° | 120.0° |
| C16 | C17 | H17B | H17A | 119.6° | 120.0° |
| C16 | C17 | O18 | HO18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 99.0° | 95.3° |
| C16 | C15 | C14 | H15B | 120.4° | 120.0° |
| C16 | C15 | C14 | H15A | 120.4° | 120.0° |
| C16 | C15 | C14 | C2 | 75.0° | 85.0° |
| C16 | C15 | H15B | H15A | 118.6° | 120.0° |
| C15 | C16 | H16B | H16A | 119.1° | 119.9° |
| C15 | C16 | C17 | H17B | 175.6° | 60.0° |
| C15 | C16 | C17 | H17A | 55.9° | 59.9° |
| C9 | C10 | C5 | H10B | 119.7° | 119.4° |
| C9 | C10 | C5 | H10A | 119.7° | 119.6° |
| C10 | C9 | C11 | C12 | 150.2° | 152.9° |
| C10 | C9 | C11 | C8 | 121.1° | 116.9° |
| C10 | C9 | C11 | HC9 | 119.1° | 122.3° |
| C10 | C9 | C8 | HC9 | 118.8° | 121.6° |
| C10 | C9 | C11 | N3 | 30.4° | 27.4° |
| C9 | C10 | C5 | C4 | 64.3° | 67.1° |
| C9 | C10 | C5 | C6 | 60.2° | 56.8° |
| C10 | C9 | C8 | N7 | 58.6° | 64.7° |
| C9 | C10 | C5 | HC5 | 177.8° | 175.3° |
| C10 | C9 | C8 | HC8B | 61.5° | 54.9° |
| C10 | C9 | C8 | HC8A | 178.7° | 175.6° |
| C9 | C10 | H10B | H10A | 120.9° | 121.0° |
| C5 | C10 | C9 | C11 | 62.6° | 55.1° |
| C5 | C10 | C9 | C8 | 59.4° | 61.5° |
| C10 | C5 | C4 | N3 | 33.2° | 47.1° |
| C10 | C5 | C4 | C6 | 122.5° | 123.2° |
| C10 | C5 | C4 | HC5 | 118.0° | 117.3° |
| C10 | C5 | C6 | HC5 | 117.6° | 118.2° |
| C10 | C5 | C6 | N7 | 60.3° | 55.1° |
| C10 | C5 | C4 | HC4B | 154.1° | 167.8° |
| C10 | C5 | C4 | HC4A | 87.7° | 73.7° |
| C10 | C5 | C6 | HC6B | 179.5° | 175.6° |
| C10 | C5 | C6 | HC6A | 59.7° | 65.3° |
| C5 | C10 | C9 | HC9 | 178.1° | 177.2° |
| C5 | C10 | H10B | H10A | 120.9° | 121.0° |
| C13 | C12 | C11 | HC12 | 180.0° | 179.7° |
| C12 | C13 | C14 | HC13 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 170.7° | 179.1° |
| C13 | C12 | C11 | C9 | 178.8° | 176.9° |
| C13 | C12 | C11 | N3 | 0.5° | 2.9° |
| C12 | C13 | C14 | C2 | 3.1° | 0.6° |
| C11 | C12 | C13 | C14 | 2.0° | 0.6° |
| C12 | C11 | C9 | N3 | 179.4° | 179.7° |
| C12 | C11 | C9 | C8 | 88.6° | 90.2° |
| C12 | C11 | N3 | C2 | 0.3° | 6.4° |
| C12 | C11 | N3 | C4 | 178.4° | 171.8° |
| C12 | C11 | C9 | HC9 | 31.1° | 30.6° |
| C11 | C12 | C13 | HC13 | 178.0° | 179.1° |
| C13 | C14 | C15 | C2 | 174.0° | 179.7° |
| C13 | C14 | C2 | N3 | 2.7° | 2.9° |
| C13 | C14 | C2 | O1 | 176.8° | 177.4° |
| C14 | C13 | C12 | HC12 | 178.0° | 179.1° |
| C13 | C14 | C15 | H15B | 21.4° | 144.7° |
| C13 | C14 | C15 | H15A | 140.6° | 24.7° |
| C15 | C14 | C2 | N3 | 171.1° | 177.4° |
| C15 | C14 | C2 | O1 | 9.3° | 2.3° |
| C14 | C15 | H15B | H15A | 118.6° | 120.0° |
| C14 | C15 | C16 | H16B | 176.8° | 60.0° |
| C14 | C15 | C16 | H16A | 57.5° | 59.9° |
| C15 | C14 | C13 | HC13 | 9.3° | 1.2° |
| C11 | C9 | C8 | HC9 | 119.9° | 120.8° |
| C9 | C11 | N3 | C2 | 179.1° | 173.3° |
| C9 | C11 | N3 | C4 | 1.0° | 8.5° |
| C11 | C9 | C8 | N7 | 62.6° | 53.0° |
| C11 | C9 | C8 | HC8B | 177.3° | 172.6° |
| C11 | C9 | C8 | HC8A | 57.5° | 66.7° |
| C11 | C9 | C10 | H10B | 57.1° | 174.5° |
| C11 | C9 | C10 | H10A | 177.7° | 64.5° |
| C9 | C11 | C12 | HC12 | 1.2° | 2.9° |
| C8 | C9 | C11 | N3 | 90.7° | 89.5° |
| C9 | C8 | N7 | HC8B | 120.1° | 119.6° |
| C9 | C8 | N7 | HC8A | 120.1° | 119.7° |
| C9 | C8 | N7 | C6 | 58.4° | 62.9° |
| C9 | C8 | HC8B | HC8A | 119.7° | 120.8° |
| C8 | C9 | C10 | H10B | 179.1° | 58.0° |
| C8 | C9 | C10 | H10A | 60.3° | 179.0° |
| C9 | C8 | N7 | HN7 | 178.7° | 173.0° |
| C11 | N3 | C2 | C14 | 1.3° | 6.4° |
| C11 | N3 | C2 | C4 | 178.3° | 178.3° |
| C11 | N3 | C2 | O1 | 178.3° | 173.9° |
| C11 | N3 | C4 | C5 | 0.4° | 18.1° |
| C11 | N3 | C4 | HC4B | 121.2° | 138.9° |
| C11 | N3 | C4 | HC4A | 120.5° | 102.7° |
| N3 | C11 | C9 | HC9 | 149.5° | 149.7° |
| N3 | C11 | C12 | HC12 | 179.4° | 177.4° |
| C14 | C2 | N3 | O1 | 179.6° | 179.7° |
| C14 | C2 | N3 | C4 | 179.5° | 171.9° |
| C2 | C14 | C15 | H15B | 164.5° | 35.0° |
| C2 | C14 | C15 | H15A | 45.4° | 155.0° |
| C2 | C14 | C13 | HC13 | 176.9° | 179.1° |
| C2 | N3 | C4 | C5 | 177.9° | 163.6° |
| C2 | N3 | C4 | HC4B | 57.0° | 42.8° |
| C2 | N3 | C4 | HC4A | 61.2° | 75.6° |
| C4 | N3 | C2 | O1 | 0.0° | 7.8° |
| N3 | C4 | C5 | HC4B | 120.9° | 120.8° |
| N3 | C4 | C5 | HC4A | 120.9° | 120.8° |
| N3 | C4 | C5 | C6 | 89.4° | 76.2° |
| N3 | C4 | HC4B | HC4A | 117.3° | 118.5° |
| N3 | C4 | C5 | HC5 | 151.1° | 164.4° |
| C4 | C5 | C6 | HC5 | 119.5° | 119.4° |
| C4 | C5 | C6 | N7 | 62.5° | 67.3° |
| C5 | C4 | HC4B | HC4A | 117.3° | 118.6° |
| C4 | C5 | C6 | HC6B | 57.6° | 53.2° |
| C4 | C5 | C6 | HC6A | 177.4° | 172.3° |
| C4 | C5 | C10 | H10B | 55.4° | 173.5° |
| C4 | C5 | C10 | H10A | 176.0° | 52.5° |
| C5 | C6 | N7 | C8 | 59.2° | 58.3° |
| C5 | C6 | N7 | HC6B | 120.1° | 120.4° |
| C5 | C6 | N7 | HC6A | 120.1° | 120.4° |
| C6 | C5 | C4 | HC4B | 31.5° | 44.6° |
| C6 | C5 | C4 | HC4A | 149.8° | 163.0° |
| C5 | C6 | HC6B | HC6A | 119.7° | 119.1° |
| C6 | C5 | C10 | H10B | 179.9° | 62.7° |
| C6 | C5 | C10 | H10A | 59.5° | 176.4° |
| C5 | C6 | N7 | HN7 | 179.5° | 177.7° |
| C8 | N7 | C6 | HN7 | 120.3° | 124.1° |
| C8 | N7 | C6 | HC6B | 179.3° | 178.6° |
| C8 | N7 | C6 | HC6A | 60.9° | 62.2° |
| N7 | C8 | HC8B | HC8A | 119.6° | 120.7° |
| N7 | C8 | C9 | HC9 | 177.4° | 173.7° |
| N7 | C6 | C5 | HC5 | 178.0° | 173.3° |
| N7 | C6 | HC6B | HC6A | 119.7° | 119.2° |
| C6 | N7 | C8 | HC8B | 61.8° | 56.7° |
| C6 | N7 | C8 | HC8A | 178.5° | 177.4° |
| HC4B | C4 | C5 | HC5 | 88.0° | 74.8° |
| HC4A | C4 | C5 | HC5 | 30.3° | 43.6° |
| HC5 | C5 | C6 | HC6B | 61.9° | 66.3° |
| HC5 | C5 | C6 | HC6A | 57.9° | 52.9° |
| HC5 | C5 | C10 | H10B | 62.5° | 55.8° |
| HC5 | C5 | C10 | H10A | 58.1° | 65.1° |
| HC6B | C6 | N7 | HN7 | 60.4° | 57.3° |
| HC6A | C6 | N7 | HN7 | 59.4° | 61.9° |
| HC8B | C8 | C9 | HC9 | 57.3° | 66.7° |
| HC8B | C8 | N7 | HN7 | 58.5° | 67.3° |
| HC8A | C8 | C9 | HC9 | 62.5° | 54.1° |
| HC8A | C8 | N7 | HN7 | 61.2° | 53.3° |
| HC9 | C9 | C10 | H10B | 62.2° | 63.4° |
| HC9 | C9 | C10 | H10A | 58.4° | 57.6° |
| HC12 | C12 | C13 | HC13 | 2.0° | 1.2° |
| H15B | C15 | C16 | H16B | 62.7° | 179.9° |
| H15B | C15 | C16 | H16A | 177.9° | 60.0° |
| H15A | C15 | C16 | H16B | 56.4° | 60.1° |
| H15A | C15 | C16 | H16A | 63.0° | 180.0° |
| H16B | C16 | C17 | H17B | 64.1° | 180.0° |
| H16B | C16 | C17 | H17A | 176.2° | 60.1° |
| H16A | C16 | C17 | H17B | 55.3° | 60.0° |
| H16A | C16 | C17 | H17A | 64.4° | 180.0° |
| H17B | C17 | O18 | HO18 | 59.9° | 60.0° |
| H17A | C17 | O18 | HO18 | 59.8° | 59.9° |
