MQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C9 | doub | 1.21Å | 1.22Å | |
| F4 | C1 | sing | 1.40Å | 1.32Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | F3 | sing | 1.40Å | 1.32Å | |
| C8 | C5 | sing | 1.51Å | 1.51Å | |
| N10 | C6 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | doub | 1.32Å | 1.31Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O11 | doub | 1.21Å | 1.25Å | |
| C7 | O12 | sing | 1.34Å | 1.25Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O12 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C9 | C8 | 118.4° | 120.0° |
| O6 | C9 | H4 | 120.8° | 120.0° |
| F4 | C1 | F1 | 108.6° | 109.5° |
| F4 | C1 | C8 | 109.1° | 109.4° |
| F4 | C1 | F3 | 110.3° | 109.4° |
| C9 | C8 | C1 | 112.7° | 109.4° |
| C9 | C8 | C5 | 109.5° | 109.5° |
| C8 | C9 | H4 | 120.8° | 120.0° |
| C9 | C8 | H9 | 105.2° | 109.5° |
| F1 | C1 | C8 | 107.5° | 109.5° |
| F1 | C1 | F3 | 106.5° | 109.5° |
| C8 | C1 | F3 | 114.6° | 109.5° |
| C1 | C8 | C5 | 117.9° | 109.5° |
| C1 | C8 | H9 | 105.1° | 109.5° |
| C8 | C5 | C6 | 117.9° | 124.6° |
| C8 | C5 | C4 | 131.7° | 124.5° |
| C5 | C8 | H9 | 105.4° | 109.5° |
| N10 | C6 | C5 | 121.0° | 124.5° |
| N10 | C6 | C2 | 125.0° | 124.5° |
| C6 | N10 | H7 | 109.5° | 120.0° |
| C6 | N10 | H8 | 109.4° | 120.0° |
| C6 | C5 | C4 | 110.4° | 110.9° |
| C5 | C6 | C2 | 114.0° | 111.0° |
| C5 | C4 | C3 | 101.9° | 104.8° |
| C5 | C4 | H5 | 111.3° | 110.4° |
| C5 | C4 | H6 | 111.3° | 110.5° |
| C6 | C2 | C3 | 100.9° | 104.8° |
| C6 | C2 | H1 | 111.6° | 110.4° |
| C6 | C2 | H2 | 111.6° | 110.5° |
| C4 | C3 | C2 | 106.1° | 101.6° |
| C4 | C3 | C7 | 112.9° | 111.0° |
| C4 | C3 | H3 | 109.1° | 111.1° |
| C3 | C4 | H5 | 111.4° | 110.4° |
| C3 | C4 | H6 | 111.3° | 110.4° |
| C2 | C3 | C7 | 109.8° | 111.0° |
| C3 | C2 | H1 | 111.6° | 110.4° |
| C3 | C2 | H2 | 111.6° | 110.3° |
| C2 | C3 | H3 | 109.2° | 111.0° |
| C3 | C7 | O11 | 119.4° | 120.0° |
| C3 | C7 | O12 | 117.2° | 120.0° |
| C7 | C3 | H3 | 109.6° | 110.9° |
| O11 | C7 | O12 | 123.4° | 120.0° |
| C7 | O12 | H10 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.4° | 110.4° |
| H5 | C4 | H6 | 109.4° | 110.4° |
| H7 | N10 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C9 | C8 | H4 | 180.0° | 180.0° |
| O6 | C9 | C8 | C1 | 46.8° | 120.0° |
| O6 | C9 | C8 | C5 | 179.9° | 120.0° |
| O6 | C9 | C8 | H9 | 67.2° | 0.0° |
| F4 | C1 | C8 | C9 | 5.3° | 180.0° |
| F4 | C1 | F1 | C8 | 117.9° | 120.0° |
| F4 | C1 | F1 | F3 | 118.8° | 120.0° |
| F4 | C1 | C8 | F3 | 124.3° | 120.0° |
| F4 | C1 | C8 | C5 | 123.8° | 60.0° |
| F4 | C1 | C8 | H9 | 119.3° | 60.0° |
| C9 | C8 | C1 | F1 | 112.3° | 60.0° |
| C9 | C8 | C1 | C5 | 129.1° | 120.0° |
| C9 | C8 | C1 | H9 | 114.0° | 120.0° |
| C9 | C8 | C1 | F3 | 129.5° | 60.0° |
| C9 | C8 | C5 | H9 | 112.7° | 120.0° |
| C9 | C8 | C5 | C6 | 71.6° | 120.0° |
| C9 | C8 | C5 | C4 | 106.6° | 60.0° |
| F1 | C1 | C8 | F3 | 118.1° | 120.1° |
| F1 | C1 | C8 | C5 | 118.6° | 180.0° |
| F1 | C1 | C8 | H9 | 1.7° | 60.0° |
| C1 | C8 | C5 | H9 | 116.8° | 120.0° |
| C1 | C8 | C5 | C6 | 157.8° | 120.1° |
| C1 | C8 | C5 | C4 | 24.0° | 60.0° |
| C1 | C8 | C9 | H4 | 133.2° | 60.0° |
| F3 | C1 | C8 | C5 | 0.5° | 60.0° |
| F3 | C1 | C8 | H9 | 116.5° | 180.0° |
| C8 | C5 | C6 | N10 | 3.6° | 0.1° |
| C8 | C5 | C6 | C4 | 178.6° | 180.0° |
| C8 | C5 | C6 | C2 | 175.9° | 180.0° |
| C8 | C5 | C4 | C3 | 160.6° | 163.4° |
| C5 | C8 | C9 | H4 | 0.1° | 60.0° |
| C8 | C5 | C4 | H5 | 80.6° | 44.6° |
| C8 | C5 | C4 | H6 | 41.8° | 77.7° |
| N10 | C6 | C5 | C2 | 179.5° | 179.9° |
| N10 | C6 | C5 | C4 | 177.8° | 180.0° |
| N10 | C6 | C2 | C3 | 165.9° | 163.5° |
| N10 | C6 | C2 | H1 | 47.3° | 77.6° |
| N10 | C6 | C2 | H2 | 75.5° | 44.7° |
| C6 | N10 | H7 | H8 | 120.0° | 180.0° |
| C6 | C5 | C4 | C3 | 17.7° | 16.5° |
| C5 | C6 | C2 | C3 | 13.5° | 16.5° |
| C5 | C6 | C2 | H1 | 132.1° | 102.3° |
| C5 | C6 | C2 | H2 | 105.1° | 135.4° |
| C6 | C5 | C4 | H5 | 101.1° | 135.3° |
| C6 | C5 | C4 | H6 | 136.5° | 102.4° |
| C5 | C6 | N10 | H7 | 180.0° | 0.0° |
| C5 | C6 | N10 | H8 | 60.0° | 180.0° |
| C6 | C5 | C8 | H9 | 41.1° | 0.0° |
| C4 | C5 | C6 | C2 | 2.7° | 0.0° |
| C5 | C4 | C3 | H5 | 118.8° | 118.8° |
| C5 | C4 | C3 | H6 | 118.8° | 118.9° |
| C5 | C4 | C3 | C2 | 25.4° | 24.8° |
| C5 | C4 | C3 | C7 | 145.8° | 142.9° |
| C5 | C4 | C3 | H3 | 92.1° | 93.2° |
| C5 | C4 | H5 | H6 | 123.5° | 122.4° |
| C4 | C5 | C8 | H9 | 140.7° | 180.0° |
| C6 | C2 | C3 | C4 | 23.7° | 24.8° |
| C6 | C2 | C3 | H1 | 118.6° | 118.8° |
| C6 | C2 | C3 | H2 | 118.6° | 118.9° |
| C6 | C2 | C3 | C7 | 146.0° | 142.9° |
| C6 | C2 | H1 | H2 | 124.0° | 122.4° |
| C6 | C2 | C3 | H3 | 93.8° | 93.3° |
| C2 | C6 | N10 | H7 | 0.6° | 180.0° |
| C2 | C6 | N10 | H8 | 119.4° | 0.0° |
| C4 | C3 | C2 | C7 | 122.3° | 118.1° |
| C4 | C3 | C2 | H3 | 117.5° | 118.2° |
| C4 | C3 | C7 | H3 | 121.9° | 124.0° |
| C4 | C3 | C7 | O11 | 57.0° | 6.4° |
| C4 | C3 | C7 | O12 | 124.0° | 173.6° |
| C4 | C3 | C2 | H1 | 142.3° | 94.0° |
| C4 | C3 | C2 | H2 | 94.9° | 143.8° |
| C3 | C4 | H5 | H6 | 123.5° | 122.3° |
| C2 | C3 | C7 | H3 | 120.0° | 123.8° |
| C2 | C3 | C7 | O11 | 61.2° | 118.5° |
| C2 | C3 | C7 | O12 | 117.9° | 61.4° |
| C3 | C2 | H1 | H2 | 124.0° | 122.2° |
| C2 | C3 | C4 | H5 | 93.4° | 143.6° |
| C2 | C3 | C4 | H6 | 144.2° | 94.1° |
| C3 | C7 | O11 | O12 | 179.0° | 180.0° |
| C7 | C3 | C2 | H1 | 95.4° | 24.1° |
| C7 | C3 | C2 | H2 | 27.3° | 98.2° |
| C7 | C3 | C4 | H5 | 27.0° | 98.3° |
| C7 | C3 | C4 | H6 | 95.5° | 24.0° |
| C3 | C7 | O12 | H10 | 179.0° | 180.0° |
| O11 | C7 | C3 | H3 | 178.8° | 117.6° |
| O11 | C7 | O12 | H10 | 0.0° | 0.0° |
| O12 | C7 | C3 | H3 | 2.1° | 62.4° |
| H1 | C2 | C3 | H3 | 24.8° | 147.8° |
| H2 | C2 | C3 | H3 | 147.5° | 25.6° |
| H3 | C3 | C4 | H5 | 149.1° | 25.6° |
| H3 | C3 | C4 | H6 | 26.6° | 147.8° |
| H4 | C9 | C8 | H9 | 112.9° | 180.0° |
