MQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | N24 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | O8 | sing | 1.43Å | 1.40Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| O8 | C14 | sing | 1.43Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.11Å | |
| C5 | O11 | sing | 1.43Å | 1.42Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| O11 | C18 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| N22 | C27 | doub | 1.34Å | 1.42Å | Aromatic |
| N22 | C28 | sing | 1.32Å | 1.38Å | Aromatic |
| N23 | C28 | doub | 1.33Å | 1.32Å | Aromatic |
| N23 | C29 | sing | 1.33Å | 1.33Å | Aromatic |
| N24 | C33 | sing | 1.37Å | 1.34Å | Aromatic |
| N24 | C34 | sing | 1.38Å | 1.41Å | Aromatic |
| N25 | C28 | sing | 1.38Å | 1.33Å | |
| N25 | H251 | sing | 0.97Å | 1.02Å | |
| N25 | H252 | sing | 0.97Å | 1.02Å | |
| N26 | C29 | sing | 1.38Å | 1.41Å | |
| N26 | H261 | sing | 0.97Å | 1.02Å | |
| N26 | H262 | sing | 0.97Å | 1.02Å | |
| C27 | C30 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | C36 | sing | 1.40Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.41Å | 1.42Å | Aromatic |
| C30 | C31 | sing | 1.46Å | 1.44Å | Aromatic |
| C31 | C32 | sing | 1.41Å | 1.47Å | Aromatic |
| C31 | C34 | doub | 1.40Å | 1.42Å | Aromatic |
| C32 | C33 | doub | 1.34Å | 1.42Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | C35 | sing | 1.40Å | 1.35Å | Aromatic |
| C35 | C36 | doub | 1.36Å | 1.38Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 112.0° | 109.5° |
| C2 | C1 | N24 | 108.0° | 109.5° |
| C2 | C1 | H1 | 107.7° | 109.5° |
| C1 | C2 | O8 | 107.3° | 109.5° |
| C1 | C2 | H21 | 113.0° | 109.5° |
| C1 | C2 | H22 | 113.0° | 109.5° |
| C5 | C1 | N24 | 106.0° | 109.5° |
| C5 | C1 | H1 | 109.7° | 109.5° |
| C1 | C5 | O11 | 104.8° | 109.5° |
| C1 | C5 | H51 | 113.9° | 109.5° |
| C1 | C5 | H52 | 114.0° | 109.5° |
| N24 | C1 | H1 | 113.5° | 109.5° |
| C1 | N24 | C33 | 127.8° | 125.5° |
| C1 | N24 | C34 | 120.0° | 125.5° |
| O8 | C2 | H21 | 113.0° | 109.5° |
| O8 | C2 | H22 | 113.0° | 109.5° |
| C2 | O8 | C14 | 109.2° | 106.8° |
| H21 | C2 | H22 | 97.4° | 109.5° |
| O8 | C14 | H141 | 109.2° | 109.4° |
| O8 | C14 | H142 | 112.3° | 109.5° |
| O8 | C14 | H143 | 112.3° | 109.5° |
| H141 | C14 | H142 | 112.4° | 109.4° |
| H141 | C14 | H143 | 112.3° | 109.5° |
| H142 | C14 | H143 | 98.2° | 109.5° |
| O11 | C5 | H51 | 114.0° | 109.5° |
| O11 | C5 | H52 | 114.0° | 109.5° |
| C5 | O11 | C18 | 111.4° | 106.8° |
| H51 | C5 | H52 | 96.5° | 109.5° |
| O11 | C18 | H181 | 111.4° | 109.4° |
| O11 | C18 | H182 | 111.5° | 109.4° |
| O11 | C18 | H183 | 111.5° | 109.5° |
| H181 | C18 | H182 | 111.4° | 109.5° |
| H181 | C18 | H183 | 111.5° | 109.5° |
| H182 | C18 | H183 | 98.9° | 109.5° |
| C27 | N22 | C28 | 118.5° | 120.4° |
| N22 | C27 | C30 | 119.0° | 118.6° |
| N22 | C27 | C36 | 116.9° | 121.8° |
| N22 | C28 | N23 | 122.7° | 122.7° |
| N22 | C28 | N25 | 116.6° | 118.6° |
| C28 | N23 | C29 | 120.3° | 121.3° |
| N23 | C28 | N25 | 120.3° | 118.7° |
| N23 | C29 | N26 | 115.2° | 120.8° |
| N23 | C29 | C30 | 122.4° | 118.3° |
| C33 | N24 | C34 | 110.0° | 109.0° |
| N24 | C33 | C32 | 112.0° | 109.4° |
| N24 | C33 | H33 | 121.5° | 125.3° |
| N24 | C34 | C31 | 106.2° | 106.9° |
| N24 | C34 | C35 | 129.0° | 133.1° |
| C28 | N25 | H251 | 116.7° | 120.0° |
| C28 | N25 | H252 | 109.6° | 120.0° |
| H251 | N25 | H252 | 109.5° | 119.9° |
| C29 | N26 | H261 | 115.2° | 120.0° |
| C29 | N26 | H262 | 110.1° | 120.0° |
| N26 | C29 | C30 | 122.3° | 120.8° |
| H261 | N26 | H262 | 110.1° | 120.0° |
| C30 | C27 | C36 | 123.9° | 119.6° |
| C27 | C30 | C29 | 116.8° | 118.6° |
| C27 | C30 | C31 | 116.3° | 119.0° |
| C27 | C36 | C35 | 117.1° | 121.0° |
| C27 | C36 | H36 | 122.6° | 119.5° |
| C29 | C30 | C31 | 126.7° | 122.4° |
| C30 | C31 | C32 | 134.4° | 134.4° |
| C30 | C31 | C34 | 116.9° | 118.8° |
| C32 | C31 | C34 | 108.7° | 106.9° |
| C31 | C32 | C33 | 103.0° | 107.8° |
| C31 | C32 | H32 | 129.8° | 126.1° |
| C31 | C34 | C35 | 124.7° | 120.0° |
| C33 | C32 | H32 | 127.2° | 126.1° |
| C32 | C33 | H33 | 126.5° | 125.2° |
| C34 | C35 | C36 | 119.6° | 121.7° |
| C34 | C35 | H35 | 119.2° | 119.2° |
| C36 | C35 | H35 | 121.2° | 119.1° |
| C35 | C36 | H36 | 120.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | N24 | 117.5° | 120.0° |
| C2 | C1 | C5 | H1 | 119.6° | 120.0° |
| C2 | C1 | N24 | H1 | 119.4° | 120.0° |
| C1 | C2 | O8 | H21 | 125.2° | 120.0° |
| C1 | C2 | O8 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 118.9° | 120.0° |
| C1 | C2 | O8 | C14 | 85.0° | 180.0° |
| C2 | C1 | C5 | O11 | 53.9° | 60.0° |
| C2 | C1 | C5 | H51 | 179.1° | 180.0° |
| C2 | C1 | C5 | H52 | 71.5° | 60.0° |
| C2 | C1 | N24 | C33 | 42.3° | 60.0° |
| C2 | C1 | N24 | C34 | 119.3° | 119.7° |
| C5 | C1 | N24 | H1 | 120.5° | 120.0° |
| C5 | C1 | C2 | O8 | 137.1° | 60.0° |
| C5 | C1 | C2 | H21 | 97.7° | 60.0° |
| C5 | C1 | C2 | H22 | 11.8° | 180.0° |
| C1 | C5 | O11 | H51 | 125.2° | 120.0° |
| C1 | C5 | O11 | H52 | 125.3° | 120.0° |
| C1 | C5 | H51 | H52 | 119.9° | 120.0° |
| C1 | C5 | O11 | C18 | 169.1° | 180.0° |
| C5 | C1 | N24 | C33 | 77.8° | 60.0° |
| C5 | C1 | N24 | C34 | 120.6° | 120.3° |
| N24 | C1 | C2 | O8 | 106.7° | 180.0° |
| N24 | C1 | C2 | H21 | 18.6° | 60.0° |
| N24 | C1 | C2 | H22 | 128.0° | 60.0° |
| N24 | C1 | C5 | O11 | 63.6° | 60.0° |
| N24 | C1 | C5 | H51 | 61.6° | 60.0° |
| N24 | C1 | C5 | H52 | 171.1° | 180.0° |
| C1 | N24 | C33 | C34 | 163.0° | 179.8° |
| C1 | N24 | C34 | C31 | 166.0° | 179.8° |
| C1 | N24 | C33 | C32 | 163.6° | 180.0° |
| C1 | N24 | C33 | H33 | 16.4° | 0.0° |
| C1 | N24 | C34 | C35 | 16.8° | 0.3° |
| H1 | C1 | C2 | O8 | 16.3° | 60.0° |
| H1 | C1 | C2 | H21 | 141.6° | 180.0° |
| H1 | C1 | C2 | H22 | 109.0° | 60.0° |
| H1 | C1 | C5 | O11 | 173.4° | 180.0° |
| H1 | C1 | C5 | H51 | 61.3° | 60.0° |
| H1 | C1 | C5 | H52 | 48.1° | 60.0° |
| H1 | C1 | N24 | C33 | 161.7° | 180.0° |
| H1 | C1 | N24 | C34 | 0.1° | 0.3° |
| O8 | C2 | H21 | H22 | 119.0° | 120.0° |
| C2 | O8 | C14 | H141 | 180.0° | 180.0° |
| C2 | O8 | C14 | H142 | 54.7° | 60.1° |
| C2 | O8 | C14 | H143 | 54.7° | 60.0° |
| H21 | C2 | O8 | C14 | 149.8° | 60.0° |
| H22 | C2 | O8 | C14 | 40.3° | 60.0° |
| O8 | C14 | H141 | H142 | 125.2° | 119.9° |
| O8 | C14 | H141 | H143 | 125.2° | 120.0° |
| O8 | C14 | H142 | H143 | 118.2° | 120.0° |
| H141 | C14 | H142 | H143 | 118.3° | 120.0° |
| O11 | C5 | H51 | H52 | 119.9° | 120.0° |
| C5 | O11 | C18 | H181 | 179.9° | 180.0° |
| C5 | O11 | C18 | H182 | 54.8° | 60.0° |
| C5 | O11 | C18 | H183 | 54.7° | 60.0° |
| H51 | C5 | O11 | C18 | 43.9° | 60.0° |
| H52 | C5 | O11 | C18 | 65.6° | 60.0° |
| O11 | C18 | H181 | H182 | 125.2° | 119.9° |
| O11 | C18 | H181 | H183 | 125.3° | 120.0° |
| O11 | C18 | H182 | H183 | 117.4° | 120.0° |
| H181 | C18 | H182 | H183 | 117.4° | 120.1° |
| C27 | N22 | C28 | N23 | 3.4° | 0.0° |
| C27 | N22 | C28 | N25 | 176.6° | 180.0° |
| N22 | C27 | C30 | C36 | 173.9° | 179.8° |
| N22 | C27 | C30 | C29 | 1.4° | 0.4° |
| N22 | C27 | C30 | C31 | 177.2° | 179.8° |
| N22 | C27 | C36 | C35 | 171.0° | 180.0° |
| N22 | C27 | C36 | H36 | 9.1° | 0.0° |
| N22 | C28 | N23 | N25 | 172.9° | 180.0° |
| N22 | C28 | N23 | C29 | 6.5° | 0.0° |
| N22 | C28 | N25 | H251 | 179.9° | 179.9° |
| N22 | C28 | N25 | H252 | 54.8° | 0.0° |
| C28 | N22 | C27 | C30 | 0.6° | 0.2° |
| C28 | N22 | C27 | C36 | 174.9° | 179.9° |
| N23 | C28 | N25 | H251 | 6.8° | 0.0° |
| N23 | C28 | N25 | H252 | 131.9° | 180.0° |
| C28 | N23 | C29 | N26 | 175.9° | 180.0° |
| C28 | N23 | C29 | C30 | 5.5° | 0.2° |
| C29 | N23 | C28 | N25 | 179.4° | 180.0° |
| N23 | C29 | N26 | C30 | 178.6° | 179.8° |
| N23 | C29 | N26 | H261 | 180.0° | 22.2° |
| N23 | C29 | N26 | H262 | 54.7° | 157.9° |
| N23 | C29 | C30 | C27 | 1.6° | 0.4° |
| N23 | C29 | C30 | C31 | 173.7° | 179.8° |
| N24 | C33 | C32 | C31 | 0.5° | 0.0° |
| C33 | N24 | C34 | C31 | 1.4° | 0.4° |
| N24 | C33 | C32 | H33 | 180.0° | 180.0° |
| N24 | C33 | C32 | H32 | 179.5° | 179.9° |
| C33 | N24 | C34 | C35 | 178.7° | 179.9° |
| N24 | C34 | C31 | C30 | 177.6° | 179.9° |
| N24 | C34 | C31 | C32 | 1.7° | 0.4° |
| N24 | C34 | C31 | C35 | 177.4° | 179.6° |
| C34 | N24 | C33 | C32 | 0.6° | 0.2° |
| C34 | N24 | C33 | H33 | 179.5° | 179.8° |
| N24 | C34 | C35 | C36 | 170.8° | 179.5° |
| N24 | C34 | C35 | H35 | 9.2° | 0.4° |
| C28 | N25 | H251 | H252 | 125.2° | 180.0° |
| C29 | N26 | H261 | H262 | 125.3° | 179.9° |
| N26 | C29 | C30 | C27 | 180.0° | 179.8° |
| N26 | C29 | C30 | C31 | 4.8° | 0.4° |
| H261 | N26 | C29 | C30 | 1.4° | 157.7° |
| H262 | N26 | C29 | C30 | 126.7° | 22.3° |
| C27 | C30 | C29 | C31 | 175.2° | 179.4° |
| C27 | C30 | C31 | C32 | 179.7° | 179.9° |
| C27 | C30 | C31 | C34 | 1.1° | 0.4° |
| C30 | C27 | C36 | C35 | 15.0° | 0.2° |
| C30 | C27 | C36 | H36 | 165.0° | 179.8° |
| C36 | C27 | C30 | C29 | 175.3° | 179.9° |
| C36 | C27 | C30 | C31 | 8.9° | 0.4° |
| C27 | C36 | C35 | C34 | 12.9° | 0.0° |
| C27 | C36 | C35 | H36 | 180.0° | 180.0° |
| C27 | C36 | C35 | H35 | 167.1° | 180.0° |
| C29 | C30 | C31 | C32 | 4.5° | 0.5° |
| C29 | C30 | C31 | C34 | 176.4° | 179.8° |
| C30 | C31 | C32 | C34 | 179.2° | 179.7° |
| C30 | C31 | C32 | C33 | 177.8° | 180.0° |
| C30 | C31 | C32 | H32 | 2.2° | 0.0° |
| C30 | C31 | C34 | C35 | 0.2° | 0.2° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | H33 | 179.5° | 180.0° |
| C32 | C31 | C34 | C35 | 179.1° | 180.0° |
| C34 | C31 | C32 | C33 | 1.4° | 0.3° |
| C34 | C31 | C32 | H32 | 178.6° | 179.7° |
| C31 | C34 | C35 | C36 | 6.0° | 0.0° |
| C31 | C34 | C35 | H35 | 174.0° | 179.9° |
| H32 | C32 | C33 | H33 | 0.5° | 0.0° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | H36 | 167.0° | 180.0° |
| H35 | C35 | C36 | H36 | 13.0° | 0.1° |
