MXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | sing | 1.34Å | 1.43Å | |
| N1 | C21 | sing | 1.47Å | 1.49Å | |
| N1 | C13 | sing | 1.34Å | 1.43Å | |
| N2 | O2 | sing | 1.46Å | 1.22Å | |
| N2 | C24 | sing | 1.45Å | 1.52Å | |
| N2 | C27 | sing | 1.45Å | 1.52Å | |
| O11 | C14 | doub | 1.21Å | 1.22Å | |
| O12 | C13 | doub | 1.21Å | 1.22Å | |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C27 | sing | 1.53Å | 1.57Å | |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | C26 | sing | 1.54Å | 1.56Å | |
| C27 | C28 | sing | 1.53Å | 1.57Å | |
| C27 | C29 | sing | 1.54Å | 1.56Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C11 | C13 | sing | 1.51Å | 1.54Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O2 | HO21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N1 | C21 | 122.9° | 122.8° |
| C14 | N1 | C13 | 110.3° | 114.4° |
| N1 | C14 | O11 | 123.2° | 125.4° |
| N1 | C14 | C12 | 109.5° | 109.2° |
| C21 | N1 | C13 | 126.8° | 122.8° |
| N1 | C21 | C22 | 112.4° | 109.3° |
| N1 | C21 | C23 | 112.4° | 109.2° |
| N1 | C21 | H21 | 106.8° | 108.9° |
| N1 | C13 | O12 | 123.4° | 125.4° |
| N1 | C13 | C11 | 109.8° | 109.2° |
| O2 | N2 | C24 | 117.0° | 112.2° |
| O2 | N2 | C27 | 118.0° | 112.2° |
| N2 | O2 | HO21 | 109.5° | 114.0° |
| C24 | N2 | C27 | 124.7° | 120.3° |
| N2 | C24 | C22 | 110.2° | 113.0° |
| N2 | C24 | C25 | 108.4° | 111.2° |
| N2 | C24 | C26 | 109.2° | 108.2° |
| N2 | C27 | C23 | 111.2° | 113.0° |
| N2 | C27 | C28 | 109.6° | 111.2° |
| N2 | C27 | C29 | 108.3° | 108.2° |
| O11 | C14 | C12 | 127.2° | 125.4° |
| O12 | C13 | C11 | 126.8° | 125.4° |
| C14 | C12 | C11 | 105.6° | 103.6° |
| C14 | C12 | H121 | 110.8° | 110.6° |
| C14 | C12 | H122 | 111.6° | 110.6° |
| C22 | C21 | C23 | 113.6° | 108.6° |
| C21 | C22 | C24 | 113.6° | 110.4° |
| C22 | C21 | H21 | 105.4° | 110.4° |
| C21 | C22 | H221 | 108.1° | 109.4° |
| C21 | C22 | H222 | 107.2° | 109.3° |
| C21 | C23 | C27 | 117.8° | 110.4° |
| C23 | C21 | H21 | 105.4° | 110.5° |
| C21 | C23 | H231 | 106.8° | 109.4° |
| C21 | C23 | H232 | 104.9° | 109.4° |
| C22 | C24 | C25 | 110.9° | 109.5° |
| C22 | C24 | C26 | 108.7° | 107.5° |
| C24 | C22 | H221 | 108.1° | 109.5° |
| C24 | C22 | H222 | 107.2° | 109.4° |
| C23 | C27 | C28 | 107.4° | 109.5° |
| C23 | C27 | C29 | 111.8° | 107.6° |
| C27 | C23 | H231 | 106.8° | 109.4° |
| C27 | C23 | H232 | 104.9° | 109.4° |
| C25 | C24 | C26 | 109.4° | 107.2° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C24 | C26 | H261 | 109.5° | 109.4° |
| C24 | C26 | H262 | 109.4° | 109.5° |
| C24 | C26 | H263 | 109.5° | 109.5° |
| C28 | C27 | C29 | 108.6° | 107.2° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.5° | 109.4° |
| C27 | C28 | H283 | 109.5° | 109.5° |
| C27 | C29 | H291 | 109.5° | 109.5° |
| C27 | C29 | H292 | 109.5° | 109.4° |
| C27 | C29 | H293 | 109.5° | 109.5° |
| C12 | C11 | C13 | 104.8° | 103.5° |
| C11 | C12 | H121 | 110.8° | 110.6° |
| C11 | C12 | H122 | 111.6° | 110.6° |
| C12 | C11 | H111 | 111.1° | 110.7° |
| C12 | C11 | H112 | 112.0° | 110.6° |
| C13 | C11 | H111 | 111.1° | 110.4° |
| C13 | C11 | H112 | 112.1° | 110.8° |
| H121 | C12 | H122 | 106.5° | 110.6° |
| H221 | C22 | H222 | 112.8° | 108.8° |
| H231 | C23 | H232 | 116.3° | 108.8° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.5° |
| H262 | C26 | H263 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.4° | 109.4° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H111 | C11 | H112 | 105.9° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N1 | C21 | C13 | 178.1° | 179.8° |
| N1 | C14 | O11 | C12 | 179.9° | 180.0° |
| C14 | N1 | C13 | O12 | 178.7° | 180.0° |
| C14 | N1 | C21 | C22 | 22.9° | 119.9° |
| C14 | N1 | C21 | C23 | 152.6° | 121.5° |
| N1 | C14 | C12 | C11 | 0.1° | 0.0° |
| C14 | N1 | C13 | C11 | 0.0° | 0.3° |
| C14 | N1 | C21 | H21 | 92.3° | 0.8° |
| N1 | C14 | C12 | H121 | 120.1° | 118.5° |
| N1 | C14 | C12 | H122 | 121.4° | 118.5° |
| C21 | N1 | C14 | O11 | 1.8° | 0.1° |
| C21 | N1 | C13 | O12 | 0.4° | 0.2° |
| C21 | N1 | C14 | C12 | 178.3° | 180.0° |
| N1 | C21 | C22 | C23 | 129.1° | 119.0° |
| N1 | C21 | C22 | H21 | 115.9° | 119.8° |
| N1 | C21 | C23 | H21 | 115.9° | 119.7° |
| N1 | C21 | C22 | C24 | 175.8° | 179.0° |
| N1 | C21 | C23 | C27 | 148.8° | 179.1° |
| C21 | N1 | C13 | C11 | 178.3° | 179.8° |
| N1 | C21 | C22 | H221 | 64.2° | 58.5° |
| N1 | C21 | C22 | H222 | 57.6° | 60.6° |
| N1 | C21 | C23 | H231 | 91.3° | 60.4° |
| N1 | C21 | C23 | H232 | 32.7° | 58.7° |
| C13 | N1 | C14 | O11 | 179.9° | 179.8° |
| N1 | C13 | O12 | C11 | 178.5° | 179.6° |
| C13 | N1 | C14 | C12 | 0.0° | 0.2° |
| C13 | N1 | C21 | C22 | 155.2° | 60.3° |
| C13 | N1 | C21 | C23 | 25.5° | 58.4° |
| N1 | C13 | C11 | C12 | 0.0° | 0.3° |
| C13 | N1 | C21 | H21 | 89.6° | 179.0° |
| N1 | C13 | C11 | H111 | 120.0° | 118.8° |
| N1 | C13 | C11 | H112 | 121.8° | 118.2° |
| O2 | N2 | C24 | C27 | 174.4° | 135.2° |
| O2 | N2 | C24 | C22 | 178.9° | 94.7° |
| O2 | N2 | C27 | C23 | 148.3° | 94.7° |
| O2 | N2 | C24 | C25 | 59.6° | 141.7° |
| O2 | N2 | C24 | C26 | 59.5° | 24.2° |
| O2 | N2 | C27 | C28 | 29.7° | 141.7° |
| O2 | N2 | C27 | C29 | 88.5° | 24.3° |
| N2 | C24 | C22 | C21 | 42.4° | 49.2° |
| N2 | C24 | C22 | C25 | 120.0° | 124.5° |
| N2 | C24 | C22 | C26 | 119.6° | 119.3° |
| C24 | N2 | C27 | C23 | 37.3° | 40.6° |
| N2 | C24 | C25 | C26 | 119.0° | 118.0° |
| C24 | N2 | C27 | C28 | 155.9° | 83.0° |
| C24 | N2 | C27 | C29 | 85.9° | 159.5° |
| N2 | C24 | C22 | H221 | 77.5° | 71.3° |
| N2 | C24 | C22 | H222 | 160.6° | 169.6° |
| N2 | C24 | C25 | H251 | 43.6° | 60.0° |
| N2 | C24 | C25 | H252 | 163.6° | 180.0° |
| N2 | C24 | C25 | H253 | 76.4° | 60.0° |
| N2 | C24 | C26 | H261 | 89.0° | 60.0° |
| N2 | C24 | C26 | H262 | 31.0° | 180.0° |
| N2 | C24 | C26 | H263 | 151.0° | 59.9° |
| C24 | N2 | O2 | HO21 | 125.6° | 180.0° |
| N2 | C27 | C23 | C21 | 23.3° | 49.3° |
| C27 | N2 | C24 | C22 | 4.4° | 40.5° |
| N2 | C27 | C23 | C28 | 119.9° | 124.5° |
| N2 | C27 | C23 | C29 | 121.1° | 119.3° |
| C27 | N2 | C24 | C25 | 125.9° | 83.1° |
| C27 | N2 | C24 | C26 | 114.9° | 159.5° |
| N2 | C27 | C28 | C29 | 118.1° | 118.0° |
| N2 | C27 | C23 | H231 | 96.7° | 169.8° |
| N2 | C27 | C23 | H232 | 139.4° | 71.1° |
| N2 | C27 | C28 | H281 | 176.7° | 60.0° |
| N2 | C27 | C28 | H282 | 63.4° | 180.0° |
| N2 | C27 | C28 | H283 | 56.7° | 60.0° |
| N2 | C27 | C29 | H291 | 104.5° | 60.0° |
| N2 | C27 | C29 | H292 | 15.5° | 180.0° |
| N2 | C27 | C29 | H293 | 135.5° | 60.1° |
| C27 | N2 | O2 | HO21 | 49.3° | 41.1° |
| O11 | C14 | C12 | C11 | 179.8° | 180.0° |
| O11 | C14 | C12 | H121 | 59.8° | 61.5° |
| O11 | C14 | C12 | H122 | 58.7° | 61.5° |
| O12 | C13 | C11 | C12 | 178.6° | 180.0° |
| O12 | C13 | C11 | H111 | 61.4° | 61.5° |
| O12 | C13 | C11 | H112 | 56.9° | 61.4° |
| C14 | C12 | C11 | H121 | 120.0° | 118.6° |
| C14 | C12 | C11 | H122 | 121.5° | 118.6° |
| C14 | C12 | C11 | C13 | 0.1° | 0.2° |
| C14 | C12 | H121 | H122 | 121.6° | 123.0° |
| C14 | C12 | C11 | H111 | 119.9° | 118.5° |
| C14 | C12 | C11 | H112 | 121.8° | 118.5° |
| C22 | C21 | C23 | H21 | 114.9° | 121.2° |
| C21 | C22 | C24 | H221 | 120.0° | 120.5° |
| C21 | C22 | C24 | H222 | 118.2° | 120.4° |
| C22 | C21 | C23 | C27 | 19.6° | 60.1° |
| C21 | C22 | C24 | C25 | 77.6° | 75.3° |
| C21 | C22 | C24 | C26 | 162.0° | 168.5° |
| C21 | C22 | H221 | H222 | 118.3° | 119.4° |
| C22 | C21 | C23 | H231 | 139.6° | 179.5° |
| C22 | C21 | C23 | H232 | 96.5° | 60.3° |
| C23 | C21 | C22 | C24 | 55.1° | 60.0° |
| C21 | C23 | C27 | H231 | 120.0° | 120.4° |
| C21 | C23 | C27 | H232 | 116.1° | 120.4° |
| C21 | C23 | C27 | C28 | 143.2° | 75.1° |
| C21 | C23 | C27 | C29 | 97.8° | 168.6° |
| C23 | C21 | C22 | H221 | 64.9° | 60.5° |
| C23 | C21 | C22 | H222 | 173.3° | 179.6° |
| C21 | C23 | H231 | H232 | 116.6° | 119.5° |
| C22 | C24 | C25 | C26 | 119.9° | 116.4° |
| C24 | C22 | C21 | H21 | 59.9° | 61.2° |
| C24 | C22 | H221 | H222 | 118.3° | 119.5° |
| C22 | C24 | C25 | H251 | 164.7° | 174.4° |
| C22 | C24 | C25 | H252 | 75.4° | 54.4° |
| C22 | C24 | C25 | H253 | 44.7° | 65.6° |
| C22 | C24 | C26 | H261 | 150.8° | 62.3° |
| C22 | C24 | C26 | H262 | 89.2° | 57.6° |
| C22 | C24 | C26 | H263 | 30.8° | 177.7° |
| C23 | C27 | C28 | C29 | 121.0° | 116.4° |
| C27 | C23 | C21 | H21 | 95.3° | 61.1° |
| C27 | C23 | H231 | H232 | 116.6° | 119.5° |
| C23 | C27 | C28 | H281 | 55.8° | 65.5° |
| C23 | C27 | C28 | H282 | 175.8° | 54.4° |
| C23 | C27 | C28 | H283 | 64.2° | 174.5° |
| C23 | C27 | C29 | H291 | 18.3° | 177.6° |
| C23 | C27 | C29 | H292 | 138.3° | 57.6° |
| C23 | C27 | C29 | H293 | 101.7° | 62.3° |
| C25 | C24 | C22 | H221 | 162.4° | 164.2° |
| C25 | C24 | C22 | H222 | 40.6° | 45.1° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C24 | C26 | H261 | 29.5° | 180.0° |
| C25 | C24 | C26 | H262 | 149.5° | 60.0° |
| C25 | C24 | C26 | H263 | 90.5° | 60.0° |
| C26 | C24 | C22 | H221 | 42.1° | 48.0° |
| C26 | C24 | C22 | H222 | 79.8° | 71.1° |
| C26 | C24 | C25 | H251 | 75.4° | 58.1° |
| C26 | C24 | C25 | H252 | 44.6° | 62.0° |
| C26 | C24 | C25 | H253 | 164.6° | 178.0° |
| C24 | C26 | H261 | H262 | 120.0° | 120.0° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H262 | H263 | 120.0° | 120.1° |
| C28 | C27 | C23 | H231 | 23.2° | 45.3° |
| C28 | C27 | C23 | H232 | 100.7° | 164.4° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C28 | C27 | C29 | H291 | 136.6° | 59.9° |
| C28 | C27 | C29 | H292 | 103.4° | 60.1° |
| C28 | C27 | C29 | H293 | 16.6° | 180.0° |
| C29 | C27 | C23 | H231 | 142.2° | 70.9° |
| C29 | C27 | C23 | H232 | 18.3° | 48.2° |
| C29 | C27 | C28 | H281 | 65.3° | 178.1° |
| C29 | C27 | C28 | H282 | 54.7° | 62.0° |
| C29 | C27 | C28 | H283 | 174.7° | 58.0° |
| C27 | C29 | H291 | H292 | 120.0° | 120.0° |
| C27 | C29 | H291 | H293 | 120.0° | 120.1° |
| C27 | C29 | H292 | H293 | 120.0° | 120.0° |
| C12 | C11 | C13 | H111 | 120.0° | 118.5° |
| C12 | C11 | C13 | H112 | 121.7° | 118.6° |
| C11 | C12 | H121 | H122 | 121.6° | 122.8° |
| C12 | C11 | H111 | H112 | 121.9° | 123.0° |
| C13 | C11 | C12 | H121 | 120.1° | 118.3° |
| C13 | C11 | C12 | H122 | 121.4° | 118.8° |
| C13 | C11 | H111 | H112 | 121.9° | 123.0° |
| H21 | C21 | C22 | H221 | 179.8° | 178.2° |
| H21 | C21 | C22 | H222 | 58.3° | 59.2° |
| H21 | C21 | C23 | H231 | 24.7° | 59.3° |
| H21 | C21 | C23 | H232 | 148.6° | 178.4° |
| H121 | C12 | C11 | H111 | 0.1° | 0.0° |
| H121 | C12 | C11 | H112 | 118.2° | 123.0° |
| H122 | C12 | C11 | H111 | 118.6° | 122.9° |
| H122 | C12 | C11 | H112 | 0.4° | 0.1° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H261 | C26 | H262 | H263 | 120.0° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
