MIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | O9 | sing | 1.43Å | 1.40Å | |
| C11 | N6 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.49Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.56Å | |
| C14 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | N17 | sing | 1.34Å | 1.32Å | |
| C15 | O16 | doub | 1.22Å | 1.40Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | C23 | sing | 1.53Å | 1.53Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| C19 | N20 | sing | 1.34Å | 1.45Å | |
| C19 | O25 | doub | 1.21Å | 1.18Å | |
| C2 | C3 | sing | 1.48Å | 1.56Å | |
| C2 | N17 | sing | 1.34Å | 1.32Å | |
| C2 | O1 | doub | 1.21Å | 1.40Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | N20 | sing | 1.34Å | 1.44Å | |
| C21 | O24 | doub | 1.21Å | 1.18Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.38Å | 1.48Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N6 | sing | 1.39Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | N6 | sing | 1.47Å | 1.45Å | |
| C8 | O9 | sing | 1.43Å | 1.40Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H02 | sing | 1.09Å | 1.10Å | |
| C7 | H01 | sing | 1.09Å | 1.10Å | |
| C8 | H03 | sing | 1.09Å | 1.10Å | |
| C8 | H04 | sing | 1.09Å | 1.10Å | |
| C10 | H06 | sing | 1.09Å | 1.10Å | |
| C10 | H05 | sing | 1.09Å | 1.10Å | |
| C11 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | H07 | sing | 1.09Å | 1.10Å | |
| C12 | H09 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O9 | 118.6° | 109.3° |
| C10 | C11 | N6 | 111.6° | 109.2° |
| C11 | C10 | H06 | 107.1° | 109.5° |
| C11 | C10 | H05 | 107.2° | 109.5° |
| C10 | C11 | H08 | 109.0° | 109.5° |
| C10 | C11 | H07 | 108.9° | 109.5° |
| C10 | O9 | C8 | 120.4° | 113.7° |
| O9 | C10 | H06 | 107.2° | 109.5° |
| O9 | C10 | H05 | 107.1° | 109.5° |
| C11 | N6 | C5 | 120.0° | 111.0° |
| C11 | N6 | C7 | 118.4° | 110.8° |
| N6 | C11 | H08 | 108.9° | 109.5° |
| N6 | C11 | H07 | 108.9° | 109.5° |
| C13 | C12 | C5 | 119.9° | 120.4° |
| C12 | C13 | C14 | 120.1° | 119.8° |
| C13 | C12 | H09 | 120.0° | 119.8° |
| C12 | C13 | H10 | 120.0° | 120.1° |
| C12 | C5 | C4 | 119.8° | 120.3° |
| C12 | C5 | N6 | 120.5° | 119.8° |
| C5 | C12 | H09 | 120.1° | 119.8° |
| C13 | C14 | C15 | 134.7° | 134.2° |
| C13 | C14 | C3 | 119.8° | 119.9° |
| C14 | C13 | H10 | 119.9° | 120.1° |
| C15 | C14 | C3 | 105.6° | 105.9° |
| C14 | C15 | N17 | 106.0° | 108.7° |
| C14 | C15 | O16 | 126.8° | 125.6° |
| C14 | C3 | C2 | 106.5° | 105.8° |
| C14 | C3 | C4 | 120.1° | 119.9° |
| N17 | C15 | O16 | 127.2° | 125.7° |
| C15 | N17 | C18 | 121.5° | 124.4° |
| C15 | N17 | C2 | 116.4° | 111.1° |
| C19 | C18 | C23 | 113.2° | 109.2° |
| C19 | C18 | N17 | 107.8° | 109.5° |
| C18 | C19 | N20 | 121.8° | 121.2° |
| C18 | C19 | O25 | 119.2° | 119.4° |
| C19 | C18 | H11 | 108.1° | 109.5° |
| C23 | C18 | N17 | 110.4° | 109.5° |
| C18 | C23 | C22 | 118.6° | 108.5° |
| C23 | C18 | H11 | 108.2° | 109.6° |
| C18 | C23 | H16 | 107.2° | 109.6° |
| C18 | C23 | H17 | 107.2° | 109.7° |
| C18 | N17 | C2 | 122.1° | 124.5° |
| N17 | C18 | H11 | 109.2° | 109.6° |
| N20 | C19 | O25 | 119.0° | 119.4° |
| C19 | N20 | C21 | 117.9° | 122.6° |
| C19 | N20 | H13 | 121.0° | 118.7° |
| C3 | C2 | N17 | 105.6° | 108.5° |
| C3 | C2 | O1 | 126.2° | 125.7° |
| C2 | C3 | C4 | 133.4° | 134.3° |
| N17 | C2 | O1 | 128.3° | 125.7° |
| C22 | C21 | N20 | 116.7° | 121.3° |
| C22 | C21 | O24 | 121.8° | 119.4° |
| C21 | C22 | C23 | 106.5° | 109.1° |
| C21 | C22 | H14 | 110.2° | 109.6° |
| C21 | C22 | H15 | 110.2° | 109.5° |
| N20 | C21 | O24 | 121.5° | 119.3° |
| C21 | N20 | H13 | 121.0° | 118.8° |
| C23 | C22 | H14 | 110.2° | 109.5° |
| C23 | C22 | H15 | 110.2° | 109.5° |
| C22 | C23 | H16 | 107.1° | 109.6° |
| C22 | C23 | H17 | 107.1° | 109.6° |
| C3 | C4 | C5 | 120.4° | 119.7° |
| C3 | C4 | H12 | 119.8° | 120.1° |
| C4 | C5 | N6 | 119.8° | 119.9° |
| C5 | C4 | H12 | 119.8° | 120.2° |
| C5 | N6 | C7 | 118.6° | 111.0° |
| C8 | C7 | N6 | 111.9° | 109.3° |
| C7 | C8 | O9 | 112.9° | 109.2° |
| C8 | C7 | H02 | 108.8° | 109.5° |
| C8 | C7 | H01 | 108.8° | 109.5° |
| C7 | C8 | H03 | 108.6° | 109.5° |
| C7 | C8 | H04 | 108.6° | 109.5° |
| N6 | C7 | H02 | 108.8° | 109.5° |
| N6 | C7 | H01 | 108.9° | 109.6° |
| O9 | C8 | H03 | 108.6° | 109.5° |
| O9 | C8 | H04 | 108.6° | 109.5° |
| H02 | C7 | H01 | 109.5° | 109.5° |
| H03 | C8 | H04 | 109.5° | 109.6° |
| H06 | C10 | H05 | 109.4° | 109.6° |
| H08 | C11 | H07 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.6° |
| H16 | C23 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O9 | H06 | 121.3° | 119.9° |
| C11 | C10 | O9 | H05 | 121.3° | 119.9° |
| C10 | C11 | N6 | H08 | 120.3° | 119.9° |
| C10 | C11 | N6 | H07 | 120.3° | 119.9° |
| C10 | C11 | N6 | C5 | 167.5° | 177.6° |
| C10 | C11 | N6 | C7 | 7.6° | 58.6° |
| C11 | C10 | O9 | C8 | 30.4° | 58.7° |
| C11 | C10 | H06 | H05 | 115.9° | 120.1° |
| C10 | C11 | H08 | H07 | 119.1° | 120.1° |
| O9 | C10 | C11 | N6 | 31.8° | 56.9° |
| C10 | O9 | C8 | C7 | 10.3° | 58.7° |
| C10 | O9 | C8 | H03 | 110.2° | 61.2° |
| C10 | O9 | C8 | H04 | 130.8° | 178.6° |
| O9 | C10 | H06 | H05 | 115.9° | 120.1° |
| O9 | C10 | C11 | H08 | 88.6° | 176.8° |
| O9 | C10 | C11 | H07 | 152.1° | 63.1° |
| C11 | N6 | C5 | C12 | 148.9° | 123.6° |
| C11 | N6 | C5 | C4 | 31.8° | 56.4° |
| C11 | N6 | C5 | C7 | 159.9° | 123.6° |
| C11 | N6 | C7 | C8 | 46.3° | 58.6° |
| C11 | N6 | C7 | H02 | 74.0° | 61.3° |
| C11 | N6 | C7 | H01 | 166.7° | 178.5° |
| N6 | C11 | C10 | H06 | 89.6° | 176.8° |
| N6 | C11 | C10 | H05 | 153.1° | 63.1° |
| N6 | C11 | H08 | H07 | 119.0° | 120.1° |
| C13 | C12 | C5 | H09 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | C3 | 0.3° | 0.0° |
| C13 | C12 | C5 | C4 | 0.0° | 0.0° |
| C13 | C12 | C5 | N6 | 179.4° | 180.0° |
| C5 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C5 | C4 | C3 | 0.0° | 0.0° |
| C12 | C5 | C4 | N6 | 179.3° | 180.0° |
| C12 | C5 | N6 | C7 | 51.3° | 0.0° |
| C12 | C5 | C4 | H12 | 180.0° | 179.9° |
| C5 | C12 | C13 | H10 | 179.9° | 180.0° |
| C13 | C14 | C15 | C3 | 179.9° | 179.9° |
| C13 | C14 | C15 | N17 | 180.0° | 180.0° |
| C13 | C14 | C15 | O16 | 0.2° | 0.0° |
| C13 | C14 | C3 | C2 | 179.9° | 180.0° |
| C13 | C14 | C3 | C4 | 0.3° | 0.0° |
| C14 | C13 | C12 | H09 | 179.9° | 180.0° |
| C14 | C15 | N17 | O16 | 179.9° | 180.0° |
| C14 | C15 | N17 | C18 | 179.3° | 180.0° |
| C15 | C14 | C3 | C2 | 0.0° | 0.1° |
| C14 | C15 | N17 | C2 | 0.2° | 0.1° |
| C15 | C14 | C3 | C4 | 179.8° | 180.0° |
| C15 | C14 | C13 | H10 | 0.2° | 0.0° |
| C3 | C14 | C15 | N17 | 0.1° | 0.1° |
| C3 | C14 | C15 | O16 | 179.8° | 179.9° |
| C14 | C3 | C2 | C4 | 179.7° | 179.9° |
| C14 | C3 | C2 | N17 | 0.1° | 0.0° |
| C14 | C3 | C2 | O1 | 179.9° | 179.8° |
| C14 | C3 | C4 | C5 | 0.2° | 0.0° |
| C14 | C3 | C4 | H12 | 179.8° | 179.9° |
| C3 | C14 | C13 | H10 | 179.7° | 179.9° |
| C15 | N17 | C18 | C19 | 138.6° | 60.0° |
| C15 | N17 | C18 | C23 | 97.4° | 59.6° |
| C15 | N17 | C18 | C2 | 179.0° | 180.0° |
| C15 | N17 | C2 | C3 | 0.2° | 0.0° |
| C15 | N17 | C2 | O1 | 180.0° | 179.8° |
| C15 | N17 | C18 | H11 | 21.4° | 179.8° |
| O16 | C15 | N17 | C18 | 0.6° | 0.1° |
| O16 | C15 | N17 | C2 | 179.6° | 179.9° |
| C19 | C18 | C23 | N17 | 120.8° | 119.9° |
| C19 | C18 | C23 | H11 | 119.8° | 119.9° |
| C19 | C18 | N17 | H11 | 117.2° | 120.1° |
| C18 | C19 | N20 | O25 | 179.7° | 179.9° |
| C19 | C18 | N17 | C2 | 40.4° | 120.0° |
| C18 | C19 | N20 | C21 | 0.7° | 0.6° |
| C19 | C18 | C23 | C22 | 20.7° | 55.7° |
| C19 | C18 | C23 | H16 | 100.5° | 175.4° |
| C19 | C18 | C23 | H17 | 142.0° | 64.1° |
| C18 | C19 | N20 | H13 | 179.2° | 179.4° |
| C23 | C18 | N17 | H11 | 118.8° | 120.2° |
| C23 | C18 | C19 | N20 | 6.9° | 29.2° |
| C23 | C18 | C19 | O25 | 173.4° | 150.9° |
| C23 | C18 | N17 | C2 | 83.6° | 120.3° |
| C18 | C23 | C22 | C21 | 50.2° | 55.6° |
| C18 | C23 | C22 | H16 | 121.3° | 119.7° |
| C18 | C23 | C22 | H17 | 121.3° | 119.8° |
| C18 | C23 | C22 | H14 | 69.4° | 175.5° |
| C18 | C23 | C22 | H15 | 169.7° | 64.3° |
| C18 | C23 | H16 | H17 | 115.9° | 120.5° |
| N17 | C18 | C19 | N20 | 129.2° | 149.1° |
| N17 | C18 | C19 | O25 | 51.1° | 31.0° |
| C18 | N17 | C2 | C3 | 179.3° | 180.0° |
| C18 | N17 | C2 | O1 | 1.0° | 0.2° |
| N17 | C18 | C23 | C22 | 100.1° | 175.5° |
| N17 | C18 | C23 | H16 | 138.6° | 64.8° |
| N17 | C18 | C23 | H17 | 21.2° | 55.8° |
| C19 | N20 | C21 | C22 | 33.3° | 0.6° |
| C19 | N20 | C21 | H13 | 180.0° | 180.0° |
| C19 | N20 | C21 | O24 | 146.4° | 179.4° |
| N20 | C19 | C18 | H11 | 112.9° | 90.8° |
| O25 | C19 | N20 | C21 | 179.5° | 179.5° |
| O25 | C19 | C18 | H11 | 66.8° | 89.1° |
| O25 | C19 | N20 | H13 | 0.5° | 0.5° |
| C3 | C2 | N17 | O1 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | H12 | 0.1° | 0.1° |
| N17 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | N17 | C18 | H11 | 157.6° | 0.1° |
| O1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C22 | C21 | N20 | O24 | 179.7° | 180.0° |
| C21 | C22 | C23 | H14 | 119.5° | 119.9° |
| C21 | C22 | C23 | H15 | 119.6° | 119.9° |
| C21 | C22 | H14 | H15 | 121.4° | 120.2° |
| C21 | C22 | C23 | H16 | 71.1° | 175.3° |
| C21 | C22 | C23 | H17 | 171.5° | 64.1° |
| C22 | C21 | N20 | H13 | 146.7° | 179.4° |
| N20 | C21 | C22 | C23 | 56.8° | 29.1° |
| N20 | C21 | C22 | H14 | 62.7° | 149.0° |
| N20 | C21 | C22 | H15 | 176.3° | 90.8° |
| O24 | C21 | C22 | C23 | 122.9° | 150.9° |
| O24 | C21 | C22 | H14 | 117.6° | 31.0° |
| O24 | C21 | C22 | H15 | 3.4° | 89.2° |
| O24 | C21 | N20 | H13 | 33.6° | 0.6° |
| C22 | C23 | C18 | H11 | 140.5° | 64.3° |
| C23 | C22 | H14 | H15 | 121.3° | 120.2° |
| C22 | C23 | H16 | H17 | 115.8° | 120.5° |
| C3 | C4 | C5 | H12 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 179.3° | 180.0° |
| C4 | C5 | N6 | C7 | 128.1° | 180.0° |
| C4 | C5 | C12 | H09 | 180.0° | 180.0° |
| C5 | N6 | C7 | C8 | 153.5° | 177.6° |
| N6 | C5 | C4 | H12 | 0.7° | 0.1° |
| C5 | N6 | C7 | H02 | 86.2° | 62.4° |
| C5 | N6 | C7 | H01 | 33.1° | 57.7° |
| C5 | N6 | C11 | H08 | 72.2° | 57.7° |
| C5 | N6 | C11 | H07 | 47.2° | 62.5° |
| N6 | C5 | C12 | H09 | 0.7° | 0.0° |
| C8 | C7 | N6 | H02 | 120.4° | 120.0° |
| C8 | C7 | N6 | H01 | 120.4° | 119.9° |
| C7 | C8 | O9 | H03 | 120.5° | 119.9° |
| C7 | C8 | O9 | H04 | 120.5° | 119.9° |
| C8 | C7 | H02 | H01 | 118.9° | 120.0° |
| C7 | C8 | H03 | H04 | 118.4° | 120.2° |
| N6 | C7 | C8 | O9 | 47.9° | 56.8° |
| N6 | C7 | H02 | H01 | 118.9° | 120.2° |
| N6 | C7 | C8 | H03 | 72.6° | 63.1° |
| N6 | C7 | C8 | H04 | 168.4° | 176.7° |
| C7 | N6 | C11 | H08 | 127.9° | 178.6° |
| C7 | N6 | C11 | H07 | 112.7° | 61.3° |
| O9 | C8 | C7 | H02 | 72.4° | 63.1° |
| O9 | C8 | C7 | H01 | 168.3° | 176.8° |
| O9 | C8 | H03 | H04 | 118.4° | 120.1° |
| C8 | O9 | C10 | H06 | 90.9° | 178.7° |
| C8 | O9 | C10 | H05 | 151.7° | 61.2° |
| H02 | C7 | C8 | H03 | 167.1° | 177.0° |
| H02 | C7 | C8 | H04 | 48.0° | 56.7° |
| H01 | C7 | C8 | H03 | 47.8° | 56.9° |
| H01 | C7 | C8 | H04 | 71.2° | 63.3° |
| H06 | C10 | C11 | H08 | 150.1° | 63.3° |
| H06 | C10 | C11 | H07 | 30.7° | 56.8° |
| H05 | C10 | C11 | H08 | 32.7° | 56.9° |
| H05 | C10 | C11 | H07 | 86.6° | 177.0° |
| H09 | C12 | C13 | H10 | 0.1° | 0.0° |
| H11 | C18 | C23 | H16 | 19.3° | 55.4° |
| H11 | C18 | C23 | H17 | 98.2° | 176.0° |
| H14 | C22 | C23 | H16 | 169.4° | 64.8° |
| H14 | C22 | C23 | H17 | 51.9° | 55.8° |
| H15 | C22 | C23 | H16 | 48.4° | 55.4° |
| H15 | C22 | C23 | H17 | 69.0° | 175.9° |
