A1B3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| F | C5 | sing | 1.40Å | 1.32Å | |
| F1 | C5 | sing | 1.40Å | 1.34Å | |
| F2 | C5 | sing | 1.40Å | 1.33Å | |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N | sing | 1.35Å | 1.35Å | |
| N | C10 | sing | 1.46Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | S | sing | 1.82Å | 1.80Å | |
| S | C12 | sing | 1.82Å | 1.82Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| N | C14 | sing | 1.46Å | 1.47Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.8° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 124.6° | 120.1° |
| O | C1 | C7 | 114.5° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C7 | 120.3° | 119.9° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 122.6° | 120.0° |
| C3 | C4 | C6 | 118.2° | 120.1° |
| C4 | C3 | H5 | 119.6° | 119.9° |
| C4 | C5 | F | 111.2° | 109.5° |
| C4 | C5 | F1 | 113.4° | 109.5° |
| C4 | C5 | F2 | 113.2° | 109.5° |
| C5 | C4 | C6 | 119.1° | 120.0° |
| F | C5 | F1 | 103.1° | 109.5° |
| F | C5 | F2 | 107.6° | 109.4° |
| F1 | C5 | F2 | 107.7° | 109.5° |
| C4 | C6 | C7 | 122.2° | 120.0° |
| C4 | C6 | H6 | 118.9° | 120.0° |
| C6 | C7 | C1 | 118.6° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H6 | 118.9° | 120.0° |
| C1 | C7 | C8 | 121.3° | 120.1° |
| C7 | C8 | C9 | 111.6° | 109.4° |
| C7 | C8 | H7 | 108.9° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | O1 | 122.0° | 120.0° |
| C8 | C9 | N | 115.6° | 120.0° |
| C9 | C8 | H7 | 108.9° | 109.4° |
| C9 | C8 | H8 | 109.0° | 109.4° |
| O1 | C9 | N | 122.4° | 120.0° |
| C9 | N | C10 | 124.1° | 119.6° |
| C9 | N | C14 | 117.2° | 119.7° |
| N | C10 | C11 | 111.6° | 109.5° |
| C10 | N | C14 | 117.9° | 120.7° |
| N | C10 | H9 | 109.0° | 109.4° |
| N | C10 | H10 | 108.9° | 109.4° |
| C10 | C11 | S | 112.0° | 108.8° |
| C11 | C10 | H9 | 108.9° | 109.5° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C10 | C11 | H12 | 108.8° | 109.6° |
| C10 | C11 | H11 | 108.8° | 109.6° |
| C11 | S | C12 | 96.3° | 102.3° |
| S | C11 | H12 | 108.8° | 109.6° |
| S | C11 | H11 | 108.8° | 109.6° |
| S | C12 | C13 | 107.9° | 109.6° |
| S | C12 | C14 | 106.1° | 108.8° |
| S | C12 | H | 108.7° | 109.6° |
| C12 | C13 | N1 | 120.9° | 120.0° |
| C12 | C13 | O2 | 114.9° | 120.0° |
| C13 | C12 | C14 | 108.5° | 109.6° |
| C13 | C12 | H | 112.6° | 109.6° |
| N1 | C13 | O2 | 124.1° | 120.0° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C13 | N1 | H13 | 120.0° | 120.0° |
| C12 | C14 | N | 111.7° | 109.5° |
| C14 | C12 | H | 112.7° | 109.7° |
| C12 | C14 | H16 | 108.9° | 109.4° |
| C12 | C14 | H15 | 108.9° | 109.5° |
| N | C14 | H16 | 108.9° | 109.5° |
| N | C14 | H15 | 108.9° | 109.5° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.7° |
| H16 | C14 | H15 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 38.9° | 0.0° |
| C | O | C1 | C7 | 149.7° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.1° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C7 | 171.0° | 179.7° |
| O | C1 | C2 | C3 | 168.8° | 180.0° |
| O | C1 | C7 | C6 | 167.0° | 179.8° |
| O | C1 | C7 | C8 | 20.7° | 0.3° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 11.2° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.5° | 0.6° |
| C2 | C1 | C7 | C6 | 4.9° | 0.0° |
| C2 | C1 | C7 | C8 | 167.5° | 179.9° |
| C1 | C2 | C3 | H5 | 178.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 179.1° | 179.7° |
| C2 | C3 | C4 | C6 | 2.5° | 0.6° |
| C3 | C2 | C1 | C7 | 2.2° | 0.3° |
| C3 | C4 | C5 | C6 | 176.6° | 179.7° |
| C3 | C4 | C5 | F | 140.5° | 149.7° |
| C3 | C4 | C5 | F1 | 103.9° | 29.7° |
| C3 | C4 | C5 | F2 | 19.2° | 90.3° |
| C3 | C4 | C6 | C7 | 0.3° | 0.4° |
| C3 | C4 | C6 | H6 | 179.8° | 179.7° |
| C4 | C3 | C2 | H4 | 178.5° | 179.7° |
| C4 | C5 | F | F1 | 121.8° | 120.0° |
| C4 | C5 | F | F2 | 124.6° | 120.0° |
| C4 | C5 | F1 | F2 | 126.1° | 120.0° |
| C5 | C4 | C6 | C7 | 176.5° | 179.9° |
| C5 | C4 | C6 | H6 | 3.5° | 0.1° |
| C5 | C4 | C3 | H5 | 0.9° | 0.3° |
| F | C5 | F1 | F2 | 113.6° | 120.0° |
| F | C5 | C4 | C6 | 36.1° | 30.0° |
| F1 | C5 | C4 | C6 | 79.5° | 150.0° |
| F2 | C5 | C4 | C6 | 157.4° | 90.0° |
| C4 | C6 | C7 | H6 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 3.9° | 0.1° |
| C4 | C6 | C7 | C8 | 168.5° | 180.0° |
| C6 | C4 | C3 | H5 | 177.5° | 179.9° |
| C6 | C7 | C1 | C8 | 172.3° | 179.9° |
| C6 | C7 | C8 | C9 | 116.4° | 95.1° |
| C6 | C7 | C8 | H7 | 3.9° | 24.9° |
| C6 | C7 | C8 | H8 | 123.3° | 145.0° |
| C1 | C7 | C8 | C9 | 71.3° | 85.0° |
| C1 | C7 | C6 | H6 | 176.1° | 180.0° |
| C1 | C7 | C8 | H7 | 168.3° | 155.0° |
| C1 | C7 | C8 | H8 | 49.0° | 34.9° |
| C7 | C1 | C2 | H4 | 177.8° | 180.0° |
| C7 | C8 | C9 | H7 | 120.3° | 120.0° |
| C7 | C8 | C9 | H8 | 120.3° | 120.0° |
| C7 | C8 | C9 | O1 | 31.3° | 0.0° |
| C7 | C8 | C9 | N | 146.7° | 180.0° |
| C8 | C7 | C6 | H6 | 11.4° | 0.1° |
| C7 | C8 | H7 | H8 | 119.0° | 120.1° |
| C8 | C9 | O1 | N | 177.9° | 180.0° |
| C8 | C9 | N | C10 | 5.7° | 0.0° |
| C8 | C9 | N | C14 | 175.3° | 180.0° |
| C9 | C8 | H7 | H8 | 119.0° | 120.0° |
| O1 | C9 | N | C10 | 172.3° | 180.0° |
| O1 | C9 | N | C14 | 2.7° | 0.0° |
| O1 | C9 | C8 | H7 | 89.0° | 119.9° |
| O1 | C9 | C8 | H8 | 151.6° | 120.0° |
| C9 | N | C10 | C14 | 169.5° | 180.0° |
| C9 | N | C10 | C11 | 136.9° | 114.9° |
| C9 | N | C14 | C12 | 129.1° | 114.9° |
| N | C9 | C8 | H7 | 93.0° | 60.0° |
| N | C9 | C8 | H8 | 26.4° | 60.0° |
| C9 | N | C10 | H9 | 16.6° | 125.1° |
| C9 | N | C10 | H10 | 102.8° | 5.1° |
| C9 | N | C14 | H16 | 8.7° | 5.1° |
| C9 | N | C14 | H15 | 110.6° | 125.1° |
| N | C10 | C11 | H9 | 120.3° | 120.0° |
| N | C10 | C11 | H10 | 120.3° | 120.0° |
| N | C10 | C11 | S | 56.7° | 57.7° |
| C10 | N | C14 | C12 | 60.7° | 65.1° |
| N | C10 | H9 | H10 | 119.0° | 119.9° |
| N | C10 | C11 | H12 | 63.7° | 62.2° |
| N | C10 | C11 | H11 | 177.1° | 177.4° |
| C10 | N | C14 | H16 | 178.9° | 174.9° |
| C10 | N | C14 | H15 | 59.6° | 54.9° |
| C10 | C11 | S | H12 | 120.4° | 119.8° |
| C10 | C11 | S | H11 | 120.4° | 119.8° |
| C10 | C11 | S | C12 | 60.0° | 54.6° |
| C11 | C10 | N | C14 | 53.6° | 65.1° |
| C11 | C10 | H9 | H10 | 119.0° | 120.0° |
| C10 | C11 | H12 | H11 | 118.8° | 120.4° |
| C11 | S | C12 | C13 | 178.8° | 174.3° |
| C11 | S | C12 | C14 | 62.7° | 54.6° |
| S | C11 | C10 | H9 | 177.0° | 62.3° |
| S | C11 | C10 | H10 | 63.6° | 177.6° |
| C11 | S | C12 | H | 58.7° | 65.4° |
| S | C11 | H12 | H11 | 118.9° | 120.3° |
| S | C12 | C13 | C14 | 114.5° | 119.2° |
| S | C12 | C13 | H | 120.0° | 120.3° |
| S | C12 | C13 | N1 | 53.4° | 90.3° |
| S | C12 | C13 | O2 | 123.2° | 89.7° |
| S | C12 | C14 | H | 118.9° | 119.9° |
| S | C12 | C14 | N | 66.6° | 57.7° |
| C12 | S | C11 | H12 | 60.3° | 65.3° |
| C12 | S | C11 | H11 | 179.6° | 174.4° |
| S | C12 | C14 | H16 | 173.1° | 177.7° |
| S | C12 | C14 | H15 | 53.7° | 62.3° |
| C12 | C13 | N1 | O2 | 176.3° | 180.0° |
| C13 | C12 | C14 | H | 125.4° | 120.4° |
| C13 | C12 | C14 | N | 177.7° | 177.4° |
| C12 | C13 | N1 | H14 | 176.3° | 180.0° |
| C12 | C13 | N1 | H13 | 3.6° | 0.2° |
| C13 | C12 | C14 | H16 | 57.4° | 62.6° |
| C13 | C12 | C14 | H15 | 62.0° | 57.4° |
| N1 | C13 | C12 | C14 | 61.1° | 150.4° |
| C13 | N1 | H14 | H13 | 179.9° | 179.8° |
| N1 | C13 | C12 | H | 173.5° | 30.0° |
| O2 | C13 | C12 | C14 | 122.3° | 29.5° |
| O2 | C13 | N1 | H14 | 0.0° | 0.0° |
| O2 | C13 | N1 | H13 | 180.0° | 179.7° |
| O2 | C13 | C12 | H | 3.2° | 150.0° |
| C12 | C14 | N | H16 | 120.3° | 119.9° |
| C12 | C14 | N | H15 | 120.3° | 120.0° |
| C12 | C14 | H16 | H15 | 119.0° | 120.0° |
| C14 | N | C10 | H9 | 173.9° | 54.9° |
| C14 | N | C10 | H10 | 66.7° | 174.9° |
| N | C14 | C12 | H | 52.3° | 62.1° |
| N | C14 | H16 | H15 | 119.0° | 120.0° |
| H9 | C10 | C11 | H12 | 56.7° | 177.9° |
| H9 | C10 | C11 | H11 | 62.6° | 57.4° |
| H10 | C10 | C11 | H12 | 176.0° | 57.8° |
| H10 | C10 | C11 | H11 | 56.7° | 62.6° |
| H | C12 | C14 | H16 | 68.0° | 57.8° |
| H | C12 | C14 | H15 | 172.6° | 177.8° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
| H5 | C3 | C2 | H4 | 1.5° | 0.3° |
