GJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C1 | sing | 1.40Å | 1.30Å | |
| O1 | C4 | doub | 1.22Å | 1.24Å | |
| C1 | F3 | sing | 1.40Å | 1.31Å | |
| C1 | F1 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.44Å | |
| C4 | N1 | sing | 1.35Å | 1.32Å | |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| N4 | N3 | doub | 1.12Å | 1.31Å | |
| C8 | N2 | sing | 1.32Å | 1.44Å | |
| C8 | C7 | doub | 1.47Å | 1.39Å | Aromatic |
| N3 | N2 | doub | 1.12Å | 1.33Å | |
| C6 | C7 | sing | 1.36Å | 1.41Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C1 | F3 | 107.1° | 109.4° |
| F2 | C1 | F1 | 106.2° | 109.5° |
| F2 | C1 | C2 | 113.8° | 109.4° |
| O1 | C4 | N1 | 119.7° | 120.0° |
| O1 | C4 | C5 | 120.0° | 120.0° |
| F3 | C1 | F1 | 112.0° | 109.5° |
| F3 | C1 | C2 | 108.1° | 109.5° |
| F1 | C1 | C2 | 109.7° | 109.5° |
| C1 | C2 | C3 | 111.4° | 109.4° |
| C1 | C2 | H10 | 109.0° | 109.5° |
| C1 | C2 | H11 | 109.0° | 109.5° |
| C2 | C3 | N1 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C3 | C2 | H10 | 109.0° | 109.4° |
| C3 | C2 | H11 | 109.0° | 109.5° |
| C3 | N1 | C4 | 120.6° | 120.0° |
| C3 | N1 | H5 | 119.7° | 119.9° |
| N1 | C3 | H7 | 109.5° | 109.4° |
| N1 | C3 | H8 | 109.5° | 109.4° |
| N1 | C4 | C5 | 120.2° | 120.0° |
| C4 | N1 | H5 | 119.7° | 120.1° |
| C4 | C5 | C10 | 117.1° | 119.2° |
| C4 | C5 | C6 | 124.7° | 119.2° |
| C9 | C10 | C5 | 119.5° | 120.7° |
| C10 | C9 | C8 | 124.6° | 119.2° |
| C10 | C9 | H3 | 117.7° | 120.4° |
| C9 | C10 | H4 | 120.2° | 119.6° |
| C10 | C5 | C6 | 118.1° | 121.6° |
| C5 | C10 | H4 | 120.3° | 119.6° |
| C9 | C8 | N2 | 121.2° | 120.8° |
| C9 | C8 | C7 | 114.8° | 118.5° |
| C8 | C9 | H3 | 117.7° | 120.4° |
| C5 | C6 | C7 | 121.0° | 120.8° |
| C5 | C6 | H1 | 119.5° | 119.7° |
| N4 | N3 | N2 | 134.4° | 179.9° |
| N2 | C8 | C7 | 124.0° | 120.7° |
| C8 | N2 | N3 | 125.1° | 120.0° |
| C8 | C7 | C6 | 121.9° | 119.1° |
| C8 | C7 | H2 | 119.1° | 120.4° |
| C7 | C6 | H1 | 119.5° | 119.6° |
| C6 | C7 | H2 | 119.0° | 120.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C1 | F3 | F1 | 116.0° | 120.0° |
| F2 | C1 | F3 | C2 | 123.0° | 119.9° |
| F2 | C1 | F1 | C2 | 123.4° | 120.0° |
| F2 | C1 | C2 | C3 | 37.4° | 180.0° |
| F2 | C1 | C2 | H10 | 157.7° | 60.0° |
| F2 | C1 | C2 | H11 | 82.9° | 60.0° |
| O1 | C4 | N1 | C3 | 6.6° | 0.3° |
| O1 | C4 | N1 | C5 | 178.5° | 179.7° |
| O1 | C4 | C5 | C10 | 8.9° | 179.4° |
| O1 | C4 | C5 | C6 | 170.6° | 0.3° |
| O1 | C4 | N1 | H5 | 173.4° | 179.7° |
| F3 | C1 | F1 | C2 | 120.0° | 120.0° |
| F3 | C1 | C2 | C3 | 156.3° | 60.0° |
| F3 | C1 | C2 | H10 | 83.4° | 59.9° |
| F3 | C1 | C2 | H11 | 36.0° | 180.0° |
| F1 | C1 | C2 | C3 | 81.4° | 60.0° |
| F1 | C1 | C2 | H10 | 38.9° | 180.0° |
| F1 | C1 | C2 | H11 | 158.4° | 60.0° |
| C1 | C2 | C3 | H10 | 120.3° | 120.0° |
| C1 | C2 | C3 | H11 | 120.3° | 120.0° |
| C1 | C2 | C3 | N1 | 165.9° | 180.0° |
| C1 | C2 | C3 | H7 | 45.9° | 60.0° |
| C1 | C2 | C3 | H8 | 74.1° | 60.0° |
| C1 | C2 | H10 | H11 | 119.2° | 120.1° |
| C2 | C3 | N1 | H7 | 120.0° | 120.0° |
| C2 | C3 | N1 | H8 | 120.0° | 120.0° |
| C2 | C3 | N1 | C4 | 132.1° | 180.0° |
| C2 | C3 | N1 | H5 | 47.9° | 0.0° |
| C2 | C3 | H7 | H8 | 119.9° | 120.0° |
| C3 | C2 | H10 | H11 | 119.1° | 120.0° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 171.9° | 180.0° |
| N1 | C3 | H7 | H8 | 120.0° | 120.0° |
| N1 | C3 | C2 | H10 | 73.8° | 60.0° |
| N1 | C3 | C2 | H11 | 45.6° | 60.0° |
| N1 | C4 | C5 | C10 | 172.7° | 0.3° |
| N1 | C4 | C5 | C6 | 7.9° | 180.0° |
| C4 | N1 | C3 | H7 | 12.1° | 60.0° |
| C4 | N1 | C3 | H8 | 107.9° | 60.0° |
| C4 | C5 | C10 | C9 | 178.9° | 179.7° |
| C4 | C5 | C10 | C6 | 179.5° | 179.7° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C6 | H1 | 0.7° | 0.1° |
| C4 | C5 | C10 | H4 | 1.1° | 0.2° |
| C5 | C4 | N1 | H5 | 8.2° | 0.0° |
| C9 | C10 | C5 | H4 | 180.0° | 179.5° |
| C10 | C9 | C8 | H3 | 180.0° | 179.7° |
| C9 | C10 | C5 | C6 | 0.6° | 0.5° |
| C10 | C9 | C8 | N2 | 179.1° | 179.8° |
| C10 | C9 | C8 | C7 | 0.4° | 0.2° |
| C5 | C10 | C9 | C8 | 0.8° | 0.5° |
| C10 | C5 | C6 | C7 | 0.1° | 0.3° |
| C10 | C5 | C6 | H1 | 179.9° | 179.8° |
| C5 | C10 | C9 | H3 | 179.2° | 179.8° |
| C9 | C8 | N2 | C7 | 179.5° | 180.0° |
| C9 | C8 | N2 | N3 | 8.0° | 0.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 179.8° | 179.9° |
| C6 | C5 | C10 | H4 | 179.4° | 179.9° |
| N4 | N3 | N2 | C8 | 130.8° | 46.4° |
| N2 | C8 | C7 | C6 | 179.6° | 180.0° |
| N2 | C8 | C7 | H2 | 0.4° | 0.1° |
| N2 | C8 | C9 | H3 | 0.9° | 0.0° |
| C7 | C8 | N2 | N3 | 171.5° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 179.8° | 179.9° |
| C7 | C8 | C9 | H3 | 179.6° | 179.9° |
| H1 | C6 | C7 | H2 | 0.2° | 0.0° |
| H3 | C9 | C10 | H4 | 0.8° | 0.2° |
| H5 | N1 | C3 | H7 | 167.9° | 120.0° |
| H5 | N1 | C3 | H8 | 72.1° | 120.0° |
| H7 | C3 | C2 | H10 | 166.2° | 180.0° |
| H7 | C3 | C2 | H11 | 74.4° | 60.0° |
| H8 | C3 | C2 | H10 | 46.2° | 60.0° |
| H8 | C3 | C2 | H11 | 165.6° | 180.0° |
