MZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N | sing | 1.47Å | 1.47Å | |
| N | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.53Å | |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | O1 | doub | 1.21Å | 1.25Å | |
| C10 | O | sing | 1.35Å | 1.26Å | |
| C8 | C7 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C11 | sing | 1.47Å | 1.54Å | |
| C11 | O2 | sing | 1.35Å | 1.26Å | |
| C11 | O3 | doub | 1.22Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O | HA | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C2 | C1 | 118.3° | 120.1° |
| F | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C3 | 122.9° | 119.9° |
| C2 | C1 | C | 118.3° | 120.0° |
| C2 | C1 | H1 | 120.8° | 120.0° |
| C2 | C3 | C4 | 118.1° | 120.0° |
| C2 | C3 | H3 | 120.9° | 120.0° |
| C1 | C | C5 | 121.1° | 120.0° |
| C | C1 | H1 | 120.8° | 120.0° |
| C1 | C | H | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C4 | C3 | H3 | 120.9° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C | 118.4° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C | C5 | C6 | 120.7° | 120.0° |
| C5 | C | H | 119.5° | 120.0° |
| C5 | C6 | N | 113.2° | 109.5° |
| C5 | C6 | H61C | 108.6° | 109.5° |
| C5 | C6 | H62C | 108.5° | 109.4° |
| C6 | N | N1 | 118.2° | 125.1° |
| C6 | N | C7 | 130.0° | 125.0° |
| N | C6 | H61C | 108.5° | 109.4° |
| N | C6 | H62C | 108.5° | 109.5° |
| N1 | N | C7 | 111.6° | 109.9° |
| N | N1 | C9 | 104.3° | 110.5° |
| N | C7 | C8 | 106.5° | 106.7° |
| N | C7 | C11 | 127.7° | 126.7° |
| N1 | C9 | C10 | 124.0° | 126.3° |
| N1 | C9 | C8 | 111.5° | 107.5° |
| C10 | C9 | C8 | 124.2° | 126.2° |
| C9 | C10 | O1 | 115.7° | 120.0° |
| C9 | C10 | O | 118.6° | 120.0° |
| C9 | C8 | C7 | 106.0° | 105.4° |
| C9 | C8 | H8 | 127.0° | 127.2° |
| O1 | C10 | O | 125.7° | 120.0° |
| C10 | O | HA | 109.5° | 117.0° |
| C8 | C7 | C11 | 125.5° | 126.6° |
| C7 | C8 | H8 | 127.0° | 127.3° |
| C7 | C11 | O2 | 119.3° | 120.0° |
| C7 | C11 | O3 | 115.8° | 120.0° |
| O2 | C11 | O3 | 124.9° | 120.0° |
| C11 | O2 | H2 | 109.5° | 117.0° |
| H61C | C6 | H62C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C2 | C1 | C3 | 177.7° | 179.7° |
| F | C2 | C1 | C | 178.1° | 180.0° |
| F | C2 | C3 | C4 | 175.7° | 180.0° |
| F | C2 | C1 | H1 | 1.9° | 0.1° |
| F | C2 | C3 | H3 | 4.3° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.0° | 0.3° |
| C2 | C1 | C | C5 | 2.8° | 0.1° |
| C1 | C2 | C3 | H3 | 178.0° | 179.7° |
| C2 | C1 | C | H | 177.2° | 180.0° |
| C3 | C2 | C1 | C | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.6° | 179.8° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| C1 | C | C5 | C4 | 2.7° | 0.2° |
| C1 | C | C5 | H | 180.0° | 180.0° |
| C1 | C | C5 | C6 | 177.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.2° | 0.2° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | C5 | C | C6 | 179.6° | 179.7° |
| C4 | C5 | C6 | N | 136.1° | 90.0° |
| C5 | C4 | C3 | H3 | 177.9° | 180.0° |
| C4 | C5 | C | H | 177.3° | 179.7° |
| C4 | C5 | C6 | H61C | 15.5° | 150.0° |
| C4 | C5 | C6 | H62C | 103.4° | 30.0° |
| C | C5 | C6 | N | 44.3° | 90.3° |
| C5 | C | C1 | H1 | 177.2° | 180.0° |
| C | C5 | C4 | H4 | 179.8° | 179.8° |
| C | C5 | C6 | H61C | 164.9° | 29.8° |
| C | C5 | C6 | H62C | 76.2° | 149.7° |
| C5 | C6 | N | H61C | 120.6° | 120.0° |
| C5 | C6 | N | H62C | 120.5° | 120.0° |
| C5 | C6 | N | N1 | 80.2° | 90.0° |
| C5 | C6 | N | C7 | 104.0° | 90.2° |
| C6 | C5 | C | H | 2.3° | 0.0° |
| C6 | C5 | C4 | H4 | 0.2° | 0.0° |
| C5 | C6 | H61C | H62C | 118.3° | 120.0° |
| C6 | N | N1 | C7 | 176.5° | 179.8° |
| C6 | N | N1 | C9 | 175.9° | 180.0° |
| C6 | N | C7 | C8 | 176.8° | 179.9° |
| C6 | N | C7 | C11 | 1.8° | 0.0° |
| N | C6 | H61C | H62C | 118.3° | 120.0° |
| N | N1 | C9 | C10 | 171.6° | 179.9° |
| N | N1 | C9 | C8 | 1.8° | 0.0° |
| N1 | N | C7 | C8 | 0.8° | 0.3° |
| N1 | N | C7 | C11 | 174.2° | 179.7° |
| N1 | N | C6 | H61C | 159.2° | 30.0° |
| N1 | N | C6 | H62C | 40.3° | 150.0° |
| C7 | N | N1 | C9 | 0.6° | 0.2° |
| N | C7 | C8 | C9 | 1.9° | 0.3° |
| N | C7 | C8 | C11 | 175.2° | 179.9° |
| N | C7 | C11 | O2 | 28.7° | 0.0° |
| N | C7 | C11 | O3 | 153.8° | 180.0° |
| C7 | N | C6 | H61C | 16.6° | 149.7° |
| C7 | N | C6 | H62C | 135.5° | 29.8° |
| N | C7 | C8 | H8 | 178.1° | 179.8° |
| N1 | C9 | C10 | C8 | 172.6° | 179.9° |
| N1 | C9 | C10 | O1 | 147.5° | 180.0° |
| N1 | C9 | C10 | O | 34.7° | 0.0° |
| N1 | C9 | C8 | C7 | 2.4° | 0.2° |
| N1 | C9 | C8 | H8 | 177.6° | 179.9° |
| C9 | C10 | O1 | O | 177.6° | 180.0° |
| C10 | C9 | C8 | C7 | 171.0° | 179.7° |
| C10 | C9 | C8 | H8 | 9.0° | 0.1° |
| C9 | C10 | O | HA | 177.5° | 180.0° |
| C8 | C9 | C10 | O1 | 39.9° | 0.0° |
| C8 | C9 | C10 | O | 137.9° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C11 | 173.3° | 179.8° |
| O1 | C10 | O | HA | 0.0° | 0.0° |
| C8 | C7 | C11 | O2 | 145.4° | 179.9° |
| C8 | C7 | C11 | O3 | 32.1° | 0.1° |
| C7 | C11 | O2 | O3 | 177.3° | 180.0° |
| C11 | C7 | C8 | H8 | 6.7° | 0.1° |
| C7 | C11 | O2 | H2 | 177.3° | 180.0° |
| O3 | C11 | O2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C | H | 2.8° | 0.1° |
| H3 | C3 | C4 | H4 | 2.0° | 0.0° |
