014
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | F | sing | 1.35Å | 1.35Å | |
| CL | C10 | sing | 1.74Å | 1.79Å | |
| O2 | C1 | doub | 1.21Å | 1.27Å | |
| C1 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | O1 | sing | 1.35Å | 1.29Å | |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.30Å | 1.36Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C4 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.32Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.29Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C8 | C7 | 122.0° | 119.8° |
| F | C8 | C10 | 118.0° | 119.8° |
| CL | C10 | C8 | 112.9° | 119.7° |
| CL | C10 | C11 | 125.2° | 119.8° |
| O2 | C1 | C2 | 116.3° | 120.0° |
| O2 | C1 | O1 | 123.6° | 120.0° |
| C2 | C1 | O1 | 119.8° | 120.0° |
| C1 | C2 | C4 | 126.4° | 126.4° |
| C1 | C2 | C3 | 126.4° | 126.4° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| N2 | N1 | C3 | 101.7° | 109.0° |
| N1 | N2 | C4 | 115.4° | 108.5° |
| N1 | N2 | C5 | 119.9° | 125.8° |
| N1 | C3 | C2 | 110.4° | 108.0° |
| N1 | C3 | H3 | 124.8° | 126.0° |
| C4 | C2 | C3 | 107.2° | 107.2° |
| C2 | C4 | N2 | 104.8° | 107.4° |
| C2 | C4 | H4 | 127.6° | 126.3° |
| C2 | C3 | H3 | 124.8° | 126.0° |
| C4 | N2 | C5 | 122.9° | 125.8° |
| N2 | C4 | H4 | 127.6° | 126.4° |
| N2 | C5 | N3 | 116.9° | 125.1° |
| N2 | C5 | N4 | 124.1° | 125.1° |
| C6 | N3 | C5 | 101.3° | 107.3° |
| N3 | C6 | C12 | 110.3° | 106.1° |
| N3 | C6 | C7 | 130.1° | 133.9° |
| C6 | N3 | HN3 | 129.4° | 126.4° |
| N3 | C5 | N4 | 116.4° | 109.9° |
| C5 | N3 | HN3 | 129.4° | 126.3° |
| C12 | N4 | C5 | 103.8° | 109.7° |
| N4 | C12 | C6 | 107.6° | 107.1° |
| N4 | C12 | C11 | 132.6° | 133.4° |
| C12 | C6 | C7 | 119.6° | 120.0° |
| C6 | C12 | C11 | 119.8° | 119.5° |
| C6 | C7 | C8 | 120.5° | 119.8° |
| C6 | C7 | H7 | 119.8° | 120.1° |
| C8 | C7 | H7 | 119.8° | 120.1° |
| C7 | C8 | C10 | 120.0° | 120.4° |
| C8 | C10 | C11 | 122.0° | 120.5° |
| C10 | C11 | C12 | 118.2° | 119.8° |
| C10 | C11 | H11 | 120.9° | 120.1° |
| C12 | C11 | H11 | 120.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C8 | C10 | CL | 0.5° | 0.1° |
| F | C8 | C7 | C6 | 179.9° | 180.0° |
| F | C8 | C7 | C10 | 179.7° | 180.0° |
| F | C8 | C7 | H7 | 0.1° | 0.0° |
| F | C8 | C10 | C11 | 179.7° | 180.0° |
| CL | C10 | C8 | C7 | 179.8° | 180.0° |
| CL | C10 | C8 | C11 | 179.9° | 179.9° |
| CL | C10 | C11 | C12 | 179.2° | 180.0° |
| CL | C10 | C11 | H11 | 0.8° | 0.0° |
| O2 | C1 | C2 | O1 | 174.5° | 179.8° |
| O2 | C1 | O1 | HO1 | 0.0° | 0.2° |
| O2 | C1 | C2 | C4 | 6.9° | 0.2° |
| O2 | C1 | C2 | C3 | 170.0° | 179.7° |
| C1 | C2 | C3 | N1 | 177.4° | 180.0° |
| C2 | C1 | O1 | HO1 | 174.1° | 180.0° |
| C1 | C2 | C4 | C3 | 177.4° | 180.0° |
| C1 | C2 | C4 | N2 | 178.5° | 180.0° |
| C1 | C2 | C3 | H3 | 2.6° | 0.0° |
| C1 | C2 | C4 | H4 | 1.5° | 0.0° |
| O1 | C1 | C2 | C4 | 178.6° | 179.9° |
| O1 | C1 | C2 | C3 | 4.5° | 0.1° |
| N1 | N2 | C4 | C2 | 7.2° | 0.0° |
| N2 | N1 | C3 | C2 | 3.9° | 0.0° |
| N1 | N2 | C4 | C5 | 164.8° | 179.9° |
| N2 | N1 | C3 | H3 | 176.1° | 179.9° |
| N1 | N2 | C5 | N3 | 11.8° | 0.1° |
| N1 | N2 | C4 | H4 | 172.8° | 180.0° |
| N1 | N2 | C5 | N4 | 172.7° | 180.0° |
| N1 | C3 | C2 | C4 | 0.0° | 0.0° |
| N1 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | N1 | N2 | C4 | 7.1° | 0.0° |
| C3 | N1 | N2 | C5 | 172.4° | 179.9° |
| C2 | C4 | N2 | H4 | 180.0° | 180.0° |
| C2 | C4 | N2 | C5 | 172.0° | 179.9° |
| C4 | C2 | C3 | H3 | 180.0° | 179.9° |
| C3 | C2 | C4 | N2 | 4.1° | 0.0° |
| C3 | C2 | C4 | H4 | 175.9° | 180.0° |
| C4 | N2 | C5 | N3 | 152.3° | 180.0° |
| C4 | N2 | C5 | N4 | 8.6° | 0.1° |
| N2 | C5 | N3 | C6 | 170.9° | 179.8° |
| N2 | C5 | N3 | N4 | 162.4° | 179.9° |
| C5 | N2 | C4 | H4 | 8.0° | 0.1° |
| N2 | C5 | N4 | C12 | 169.6° | 179.9° |
| N2 | C5 | N3 | HN3 | 9.1° | 0.1° |
| C6 | N3 | C5 | HN3 | 180.0° | 179.7° |
| N3 | C6 | C12 | N4 | 0.2° | 0.1° |
| C6 | N3 | C5 | N4 | 8.5° | 0.3° |
| N3 | C6 | C12 | C7 | 179.8° | 180.0° |
| N3 | C6 | C7 | C8 | 179.6° | 180.0° |
| N3 | C6 | C7 | H7 | 0.4° | 0.0° |
| N3 | C6 | C12 | C11 | 179.7° | 180.0° |
| N3 | C5 | N4 | C12 | 8.6° | 0.2° |
| C5 | N3 | C6 | C12 | 4.9° | 0.2° |
| C5 | N3 | C6 | C7 | 175.3° | 179.7° |
| N4 | C12 | C6 | C11 | 179.5° | 179.9° |
| N4 | C12 | C6 | C7 | 180.0° | 179.8° |
| N4 | C12 | C11 | C10 | 179.8° | 179.8° |
| N4 | C12 | C11 | H11 | 0.3° | 0.2° |
| C5 | N4 | C12 | C6 | 4.6° | 0.0° |
| C5 | N4 | C12 | C11 | 174.8° | 179.8° |
| N4 | C5 | N3 | HN3 | 171.5° | 180.0° |
| C12 | C6 | C7 | C8 | 0.2° | 0.0° |
| C12 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C12 | C11 | C10 | 0.8° | 0.0° |
| C6 | C12 | C11 | H11 | 179.1° | 180.0° |
| C12 | C6 | N3 | HN3 | 175.1° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 0.4° | 0.0° |
| C7 | C6 | C12 | C11 | 0.4° | 0.1° |
| C7 | C6 | N3 | HN3 | 4.7° | 0.0° |
| C7 | C8 | C10 | C11 | 0.1° | 0.0° |
| H7 | C7 | C8 | C10 | 179.6° | 180.0° |
| C8 | C10 | C11 | C12 | 0.7° | 0.0° |
| C8 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
