MQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.42Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C1 | sing | 1.51Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C10 | 117.5° | 121.8° |
| N1 | C11 | C12 | 123.6° | 120.9° |
| N1 | C11 | H11 | 118.2° | 119.6° |
| N1 | C10 | C9 | 123.7° | 120.7° |
| N1 | C10 | H9 | 118.1° | 119.7° |
| C11 | C12 | C13 | 119.6° | 119.3° |
| C12 | C11 | H11 | 118.2° | 119.5° |
| C11 | C12 | H14 | 120.2° | 120.4° |
| C10 | C9 | C13 | 118.2° | 119.0° |
| C10 | C9 | N | 121.6° | 120.5° |
| C9 | C10 | H9 | 118.2° | 119.7° |
| C12 | C13 | C9 | 117.5° | 118.4° |
| C12 | C13 | C14 | 120.2° | 120.9° |
| C13 | C12 | H14 | 120.2° | 120.3° |
| C13 | C9 | N | 120.1° | 120.5° |
| C9 | C13 | C14 | 122.2° | 120.8° |
| C9 | N | C8 | 122.9° | 120.0° |
| C9 | N | H10 | 118.6° | 120.0° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.4° | 109.4° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| O | C8 | N | 123.3° | 120.0° |
| O | C8 | C1 | 121.2° | 120.0° |
| N | C8 | C1 | 115.3° | 120.0° |
| C8 | N | H10 | 118.6° | 120.0° |
| C8 | C1 | C2 | 110.5° | 109.4° |
| C8 | C1 | C | 106.4° | 109.5° |
| C8 | C1 | H12 | 109.3° | 109.5° |
| C7 | C6 | C5 | 111.4° | 109.5° |
| C6 | C7 | C2 | 111.9° | 109.5° |
| C7 | C6 | H5 | 109.0° | 109.5° |
| C7 | C6 | H6 | 109.0° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.4° |
| C6 | C5 | C4 | 110.6° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.5° |
| C6 | C5 | H4 | 109.2° | 109.4° |
| C5 | C6 | H5 | 109.0° | 109.4° |
| C5 | C6 | H6 | 109.0° | 109.5° |
| C7 | C2 | C1 | 113.8° | 109.5° |
| C7 | C2 | C3 | 109.6° | 109.5° |
| C2 | C7 | H7 | 108.8° | 109.5° |
| C2 | C7 | H8 | 108.9° | 109.5° |
| C7 | C2 | H13 | 106.7° | 109.4° |
| C1 | C2 | C3 | 113.0° | 109.4° |
| C2 | C1 | C | 112.6° | 109.4° |
| C2 | C1 | H12 | 108.9° | 109.4° |
| C1 | C2 | H13 | 106.5° | 109.5° |
| C2 | C3 | C4 | 112.6° | 109.4° |
| C3 | C2 | H13 | 106.7° | 109.5° |
| C2 | C3 | H21 | 108.7° | 109.5° |
| C2 | C3 | H22 | 108.7° | 109.5° |
| C | C1 | H12 | 109.2° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.4° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 109.0° | 109.4° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.2° | 109.4° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.4° |
| C4 | C3 | H21 | 108.7° | 109.4° |
| C4 | C3 | H22 | 108.7° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.5° |
| H21 | C3 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | N1 | C10 | C9 | 1.5° | 0.0° |
| N1 | C11 | C12 | C13 | 0.9° | 0.0° |
| C11 | N1 | C10 | H9 | 178.5° | 180.0° |
| N1 | C11 | C12 | H14 | 179.1° | 180.0° |
| C10 | N1 | C11 | C12 | 0.9° | 0.0° |
| N1 | C10 | C9 | H9 | 180.0° | 180.0° |
| N1 | C10 | C9 | C13 | 0.3° | 0.0° |
| N1 | C10 | C9 | N | 176.5° | 180.0° |
| C10 | N1 | C11 | H11 | 179.1° | 180.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C9 | 2.1° | 0.0° |
| C11 | C12 | C13 | C14 | 174.6° | 180.0° |
| C10 | C9 | C13 | C12 | 1.5° | 0.0° |
| C10 | C9 | C13 | N | 176.9° | 180.0° |
| C10 | C9 | C13 | C14 | 175.1° | 180.0° |
| C10 | C9 | N | C8 | 78.8° | 24.8° |
| C10 | C9 | N | H10 | 101.2° | 155.2° |
| C12 | C13 | C9 | C14 | 176.6° | 180.0° |
| C12 | C13 | C9 | N | 178.4° | 179.9° |
| C13 | C12 | C11 | H11 | 179.1° | 179.9° |
| C12 | C13 | C14 | H15 | 91.6° | 90.0° |
| C12 | C13 | C14 | H16 | 148.3° | 30.0° |
| C12 | C13 | C14 | H17 | 28.3° | 150.0° |
| C13 | C9 | N | C8 | 97.9° | 155.2° |
| C13 | C9 | C10 | H9 | 179.7° | 180.0° |
| C13 | C9 | N | H10 | 82.1° | 24.8° |
| C9 | C13 | C12 | H14 | 177.9° | 180.0° |
| C9 | C13 | C14 | H15 | 91.8° | 90.0° |
| C9 | C13 | C14 | H16 | 28.2° | 150.0° |
| C9 | C13 | C14 | H17 | 148.2° | 30.0° |
| N | C9 | C13 | C14 | 1.8° | 0.0° |
| C9 | N | C8 | O | 12.3° | 5.5° |
| C9 | N | C8 | H10 | 180.0° | 180.0° |
| C9 | N | C8 | C1 | 161.9° | 174.4° |
| N | C9 | C10 | H9 | 3.5° | 0.0° |
| C14 | C13 | C12 | H14 | 5.4° | 0.0° |
| C13 | C14 | H15 | H16 | 120.0° | 119.9° |
| C13 | C14 | H15 | H17 | 120.0° | 120.1° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| O | C8 | N | C1 | 174.2° | 180.0° |
| O | C8 | C1 | C2 | 49.5° | 0.0° |
| O | C8 | C1 | C | 72.9° | 120.0° |
| O | C8 | N | H10 | 167.7° | 174.5° |
| O | C8 | C1 | H12 | 169.3° | 119.9° |
| N | C8 | C1 | C2 | 136.1° | 180.0° |
| N | C8 | C1 | C | 101.4° | 60.0° |
| N | C8 | C1 | H12 | 16.3° | 60.1° |
| C8 | C1 | C2 | C7 | 58.5° | 60.0° |
| C8 | C1 | C2 | C | 118.8° | 120.0° |
| C8 | C1 | C2 | H12 | 120.0° | 120.0° |
| C8 | C1 | C2 | C3 | 175.7° | 180.0° |
| C8 | C1 | C | H12 | 117.8° | 120.1° |
| C1 | C8 | N | H10 | 18.2° | 5.6° |
| C8 | C1 | C2 | H13 | 58.8° | 60.0° |
| C8 | C1 | C | H18 | 180.0° | 60.0° |
| C8 | C1 | C | H19 | 60.0° | 180.0° |
| C8 | C1 | C | H20 | 60.0° | 59.9° |
| C7 | C6 | C5 | H5 | 120.3° | 120.0° |
| C7 | C6 | C5 | H6 | 120.3° | 120.1° |
| C6 | C7 | C2 | H7 | 120.4° | 120.0° |
| C6 | C7 | C2 | H8 | 120.4° | 120.0° |
| C6 | C7 | C2 | C1 | 178.0° | 180.0° |
| C6 | C7 | C2 | C3 | 54.4° | 60.0° |
| C7 | C6 | C5 | C4 | 56.3° | 59.9° |
| C7 | C6 | C5 | H3 | 63.8° | 180.0° |
| C7 | C6 | C5 | H4 | 176.5° | 60.0° |
| C7 | C6 | H5 | H6 | 119.1° | 120.0° |
| C6 | C7 | H7 | H8 | 118.9° | 119.9° |
| C6 | C7 | C2 | H13 | 60.8° | 60.0° |
| C5 | C6 | C7 | C2 | 56.7° | 59.9° |
| C6 | C5 | C4 | H3 | 120.2° | 120.1° |
| C6 | C5 | C4 | H4 | 120.2° | 120.0° |
| C6 | C5 | C4 | C3 | 55.5° | 59.9° |
| C6 | C5 | C4 | H1 | 175.8° | 180.0° |
| C6 | C5 | C4 | H2 | 64.8° | 60.0° |
| C6 | C5 | H3 | H4 | 119.5° | 120.0° |
| C5 | C6 | H5 | H6 | 119.1° | 120.0° |
| C5 | C6 | C7 | H7 | 177.0° | 180.0° |
| C5 | C6 | C7 | H8 | 63.7° | 60.0° |
| C7 | C2 | C1 | C3 | 125.8° | 120.0° |
| C7 | C2 | C1 | H13 | 117.3° | 120.0° |
| C7 | C2 | C3 | H13 | 115.2° | 120.0° |
| C7 | C2 | C1 | C | 177.3° | 180.0° |
| C7 | C2 | C3 | C4 | 54.0° | 60.0° |
| C2 | C7 | C6 | H5 | 177.0° | 60.0° |
| C2 | C7 | C6 | H6 | 63.6° | 180.0° |
| C2 | C7 | H7 | H8 | 118.9° | 120.0° |
| C7 | C2 | C1 | H12 | 61.5° | 60.0° |
| C7 | C2 | C3 | H21 | 174.4° | 60.0° |
| C7 | C2 | C3 | H22 | 66.5° | 180.0° |
| C1 | C2 | C3 | H13 | 116.8° | 120.0° |
| C2 | C1 | C | H12 | 121.1° | 120.0° |
| C1 | C2 | C3 | C4 | 178.0° | 180.0° |
| C1 | C2 | C7 | H7 | 57.6° | 60.0° |
| C1 | C2 | C7 | H8 | 61.7° | 60.0° |
| C2 | C1 | C | H18 | 58.9° | 180.0° |
| C2 | C1 | C | H19 | 61.2° | 60.0° |
| C2 | C1 | C | H20 | 178.9° | 60.0° |
| C1 | C2 | C3 | H21 | 57.5° | 60.0° |
| C1 | C2 | C3 | H22 | 61.5° | 60.0° |
| C3 | C2 | C1 | C | 56.9° | 60.0° |
| C2 | C3 | C4 | C5 | 55.4° | 60.0° |
| C2 | C3 | C4 | H21 | 120.5° | 120.0° |
| C2 | C3 | C4 | H22 | 120.5° | 120.0° |
| C2 | C3 | C4 | H1 | 175.7° | 180.0° |
| C2 | C3 | C4 | H2 | 64.9° | 60.0° |
| C3 | C2 | C7 | H7 | 174.8° | 180.0° |
| C3 | C2 | C7 | H8 | 65.9° | 60.0° |
| C3 | C2 | C1 | H12 | 64.3° | 60.0° |
| C2 | C3 | H21 | H22 | 118.6° | 120.0° |
| C | C1 | C2 | H13 | 60.0° | 60.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C5 | C4 | C3 | H1 | 120.3° | 120.1° |
| C5 | C4 | C3 | H2 | 120.3° | 120.0° |
| C5 | C4 | H1 | H2 | 119.1° | 120.0° |
| C4 | C5 | H3 | H4 | 119.5° | 119.9° |
| C4 | C5 | C6 | H5 | 176.6° | 60.1° |
| C4 | C5 | C6 | H6 | 64.0° | 180.0° |
| C5 | C4 | C3 | H21 | 175.8° | 60.0° |
| C5 | C4 | C3 | H22 | 65.1° | 180.0° |
| C3 | C4 | H1 | H2 | 119.1° | 119.9° |
| C3 | C4 | C5 | H3 | 64.7° | 180.0° |
| C3 | C4 | C5 | H4 | 175.6° | 60.0° |
| C4 | C3 | C2 | H13 | 61.2° | 60.0° |
| C4 | C3 | H21 | H22 | 118.6° | 120.0° |
| H1 | C4 | C5 | H3 | 55.6° | 59.9° |
| H1 | C4 | C5 | H4 | 64.0° | 60.0° |
| H1 | C4 | C3 | H21 | 63.9° | 60.0° |
| H1 | C4 | C3 | H22 | 55.2° | 59.9° |
| H2 | C4 | C5 | H3 | 175.0° | 60.1° |
| H2 | C4 | C5 | H4 | 55.4° | 180.0° |
| H2 | C4 | C3 | H21 | 55.5° | 180.0° |
| H2 | C4 | C3 | H22 | 174.6° | 60.0° |
| H3 | C5 | C6 | H5 | 56.5° | 60.0° |
| H3 | C5 | C6 | H6 | 175.9° | 60.0° |
| H4 | C5 | C6 | H5 | 63.2° | 180.0° |
| H4 | C5 | C6 | H6 | 56.2° | 60.0° |
| H5 | C6 | C7 | H7 | 62.7° | 60.1° |
| H5 | C6 | C7 | H8 | 56.6° | 180.0° |
| H6 | C6 | C7 | H7 | 56.7° | 59.9° |
| H6 | C6 | C7 | H8 | 176.0° | 60.0° |
| H7 | C7 | C2 | H13 | 59.6° | 60.0° |
| H8 | C7 | C2 | H13 | 178.9° | 180.0° |
| H11 | C11 | C12 | H14 | 0.9° | 0.0° |
| H12 | C1 | C2 | H13 | 178.8° | 179.9° |
| H12 | C1 | C | H18 | 62.2° | 60.0° |
| H12 | C1 | C | H19 | 177.8° | 59.9° |
| H12 | C1 | C | H20 | 57.8° | 180.0° |
| H13 | C2 | C3 | H21 | 59.2° | 180.0° |
| H13 | C2 | C3 | H22 | 178.3° | 60.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
