RJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | CL7 | sing | 1.74Å | 1.67Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N12 | sing | 1.40Å | 1.44Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| F11 | C8 | sing | 1.40Å | 1.41Å | |
| F9 | C8 | sing | 1.40Å | 1.37Å | |
| C8 | F10 | sing | 1.40Å | 1.39Å | |
| N12 | C13 | sing | 1.38Å | 1.41Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | N17 | doub | 1.30Å | 1.30Å | |
| C13 | N14 | sing | 1.38Å | 1.36Å | |
| N14 | C15 | sing | 1.38Å | 1.34Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N18 | C15 | doub | 1.30Å | 1.28Å | |
| C15 | N16 | sing | 1.37Å | 1.34Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N16 | HN1A | sing | 0.97Å | 1.00Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | C6 | 122.7° | 119.9° |
| C8 | C1 | C2 | 117.9° | 120.0° |
| C1 | C8 | F11 | 111.2° | 109.5° |
| C1 | C8 | F9 | 113.5° | 109.5° |
| C1 | C8 | F10 | 108.4° | 109.5° |
| C6 | C1 | C2 | 119.5° | 120.1° |
| C1 | C6 | C5 | 121.0° | 119.9° |
| C1 | C6 | H6 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.2° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | CL7 | 116.4° | 120.0° |
| C5 | C4 | CL7 | 122.9° | 120.0° |
| C4 | C5 | C6 | 116.7° | 119.8° |
| C4 | C5 | N12 | 120.6° | 120.1° |
| C6 | C5 | N12 | 122.7° | 120.0° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C5 | N12 | C13 | 151.6° | 120.0° |
| C5 | N12 | HN12 | 104.2° | 120.0° |
| F11 | C8 | F9 | 106.1° | 109.4° |
| F11 | C8 | F10 | 107.1° | 109.5° |
| F9 | C8 | F10 | 110.4° | 109.5° |
| C13 | N12 | HN12 | 104.2° | 120.0° |
| N12 | C13 | N17 | 119.0° | 120.0° |
| N12 | C13 | N14 | 125.5° | 120.0° |
| N17 | C13 | N14 | 115.4° | 120.0° |
| C13 | N17 | HN17 | 109.8° | 120.0° |
| C13 | N14 | C15 | 140.1° | 120.0° |
| C13 | N14 | HN14 | 110.0° | 120.0° |
| C15 | N14 | HN14 | 109.9° | 120.0° |
| N14 | C15 | N18 | 118.4° | 120.0° |
| N14 | C15 | N16 | 122.5° | 120.0° |
| N18 | C15 | N16 | 119.1° | 120.0° |
| C15 | N18 | HN18 | 110.9° | 120.0° |
| C15 | N16 | HN16 | 110.9° | 120.1° |
| C15 | N16 | HN1A | 124.5° | 120.0° |
| HN16 | N16 | HN1A | 124.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | C6 | C2 | 178.9° | 179.8° |
| C8 | C1 | C2 | C3 | 179.9° | 179.7° |
| C8 | C1 | C2 | H2 | 0.0° | 0.2° |
| C8 | C1 | C6 | C5 | 179.8° | 179.7° |
| C8 | C1 | C6 | H6 | 0.3° | 0.2° |
| C1 | C8 | F11 | F9 | 123.8° | 120.0° |
| C1 | C8 | F11 | F10 | 118.3° | 120.0° |
| C1 | C8 | F9 | F10 | 121.9° | 120.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.1° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | N12 | 179.4° | 180.0° |
| C6 | C1 | C8 | F11 | 128.8° | 150.0° |
| C6 | C1 | C8 | F9 | 9.3° | 30.0° |
| C6 | C1 | C8 | F10 | 113.7° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.1° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C2 | C1 | C8 | F11 | 50.1° | 30.2° |
| C2 | C1 | C8 | F9 | 169.6° | 150.2° |
| C2 | C1 | C8 | F10 | 67.4° | 89.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | CL7 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 178.7° | 180.0° |
| H2 | C2 | C3 | H3 | 1.3° | 0.0° |
| C3 | C4 | C5 | CL7 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | N12 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | CL7 | 0.2° | 0.0° |
| C4 | C5 | C6 | N12 | 178.6° | 179.9° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C4 | C5 | N12 | C13 | 28.7° | 145.3° |
| C4 | C5 | N12 | HN12 | 151.3° | 34.6° |
| CL7 | C4 | C5 | C6 | 179.9° | 180.0° |
| CL7 | C4 | C5 | N12 | 1.5° | 0.0° |
| C6 | C5 | N12 | C13 | 152.8° | 34.7° |
| C6 | C5 | N12 | HN12 | 27.3° | 145.3° |
| N12 | C5 | C6 | H6 | 0.6° | 0.1° |
| C5 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C5 | N12 | C13 | N17 | 43.6° | 5.1° |
| C5 | N12 | C13 | N14 | 138.2° | 174.9° |
| F11 | C8 | F9 | F10 | 115.7° | 120.0° |
| N12 | C13 | N17 | N14 | 178.4° | 180.0° |
| N12 | C13 | N14 | C15 | 4.6° | 5.4° |
| N12 | C13 | N14 | HN14 | 175.4° | 174.6° |
| N12 | C13 | N17 | HN17 | 180.0° | 175.0° |
| HN12 | N12 | C13 | N17 | 136.4° | 175.0° |
| HN12 | N12 | C13 | N14 | 41.8° | 5.0° |
| N17 | C13 | N14 | C15 | 177.1° | 174.6° |
| N17 | C13 | N14 | HN14 | 2.9° | 5.4° |
| C13 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C13 | N14 | C15 | N18 | 40.5° | 5.9° |
| C13 | N14 | C15 | N16 | 141.6° | 174.1° |
| N14 | C13 | N17 | HN17 | 1.6° | 5.0° |
| N14 | C15 | N18 | N16 | 178.0° | 180.0° |
| N14 | C15 | N16 | HN16 | 1.1° | 5.0° |
| N14 | C15 | N16 | HN1A | 178.9° | 175.0° |
| N14 | C15 | N18 | HN18 | 180.0° | 180.0° |
| HN14 | N14 | C15 | N18 | 139.5° | 174.1° |
| HN14 | N14 | C15 | N16 | 38.5° | 5.9° |
| N18 | C15 | N16 | HN16 | 179.1° | 175.0° |
| N18 | C15 | N16 | HN1A | 1.0° | 5.0° |
| C15 | N16 | HN16 | HN1A | 180.0° | 180.0° |
| N16 | C15 | N18 | HN18 | 2.0° | 0.0° |
