ORB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C5 | CL2 | sing | 1.74Å | 1.72Å | |
| C5 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| N6 | C1 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C25 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.46Å | 1.48Å | |
| N14 | S15 | sing | 1.66Å | 1.66Å | |
| S15 | O16 | doub | 1.42Å | 1.40Å | |
| S15 | O17 | doub | 1.42Å | 1.42Å | |
| S15 | C18 | sing | 1.76Å | 1.75Å | |
| C18 | C22 | doub | 1.35Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.50Å | |
| C22 | O21 | sing | 1.34Å | 1.33Å | Aromatic |
| O21 | N20 | sing | 1.21Å | 1.22Å | Aromatic |
| N20 | C19 | doub | 1.30Å | 1.30Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C2 | C3 | 115.8° | 120.3° |
| F2 | C2 | C1 | 124.0° | 120.4° |
| C3 | C2 | C1 | 120.3° | 119.3° |
| C2 | C3 | C4 | 118.4° | 118.3° |
| C2 | C3 | H3 | 120.8° | 120.9° |
| C2 | C1 | N6 | 120.7° | 121.0° |
| C2 | C1 | H1 | 119.6° | 119.5° |
| C3 | C4 | C5 | 118.7° | 118.9° |
| C3 | C4 | C7 | 113.2° | 120.5° |
| C4 | C3 | H3 | 120.8° | 120.8° |
| C5 | C4 | C7 | 128.0° | 120.5° |
| C4 | C5 | CL2 | 121.2° | 119.7° |
| C4 | C5 | N6 | 121.0° | 120.6° |
| C4 | C7 | C12 | 117.6° | 120.1° |
| C4 | C7 | C8 | 121.6° | 120.1° |
| CL2 | C5 | N6 | 117.9° | 119.7° |
| C5 | N6 | C1 | 120.9° | 121.9° |
| N6 | C1 | H1 | 119.6° | 119.5° |
| C12 | C7 | C8 | 120.6° | 119.8° |
| C7 | C12 | C11 | 120.5° | 119.9° |
| C7 | C12 | H12 | 119.8° | 120.1° |
| C7 | C8 | C9 | 118.2° | 119.8° |
| C7 | C8 | H8 | 120.9° | 120.1° |
| C12 | C11 | C10 | 118.7° | 120.2° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C12 | C11 | H11 | 120.7° | 119.9° |
| C11 | C10 | C9 | 121.4° | 120.2° |
| C11 | C10 | C13 | 119.2° | 119.9° |
| C10 | C11 | H11 | 120.7° | 119.9° |
| C9 | C10 | C13 | 119.4° | 119.9° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C10 | C13 | C25 | 111.6° | 109.5° |
| C10 | C13 | N14 | 106.7° | 109.5° |
| C10 | C13 | H13 | 109.4° | 109.5° |
| C9 | C8 | H8 | 120.9° | 120.1° |
| C8 | C9 | H9 | 119.7° | 119.9° |
| C25 | C13 | N14 | 110.6° | 109.5° |
| C25 | C13 | H13 | 109.0° | 109.5° |
| C13 | C25 | H251 | 109.5° | 109.5° |
| C13 | C25 | H252 | 109.5° | 109.4° |
| C13 | C25 | H253 | 109.5° | 109.5° |
| C13 | N14 | S15 | 123.2° | 120.0° |
| N14 | C13 | H13 | 109.6° | 109.4° |
| C13 | N14 | H14 | 106.0° | 120.0° |
| N14 | S15 | O16 | 108.1° | 106.4° |
| N14 | S15 | O17 | 103.1° | 106.4° |
| N14 | S15 | C18 | 112.4° | 107.2° |
| S15 | N14 | H14 | 105.9° | 120.0° |
| O16 | S15 | O17 | 120.8° | 123.2° |
| O16 | S15 | C18 | 108.6° | 106.4° |
| O17 | S15 | C18 | 103.8° | 106.4° |
| S15 | C18 | C22 | 124.8° | 128.0° |
| S15 | C18 | C19 | 130.7° | 128.0° |
| C22 | C18 | C19 | 104.5° | 104.0° |
| C18 | C22 | C24 | 126.3° | 126.8° |
| C18 | C22 | O21 | 106.6° | 106.4° |
| C18 | C19 | N20 | 105.6° | 106.4° |
| C18 | C19 | C23 | 128.3° | 126.8° |
| C24 | C22 | O21 | 127.1° | 126.8° |
| C22 | C24 | H241 | 109.5° | 109.5° |
| C22 | C24 | H242 | 109.5° | 109.4° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| C22 | O21 | N20 | 111.4° | 111.5° |
| O21 | N20 | C19 | 112.0° | 111.6° |
| N20 | C19 | C23 | 126.1° | 126.8° |
| C19 | C23 | H231 | 109.5° | 109.4° |
| C19 | C23 | H232 | 109.5° | 109.5° |
| C19 | C23 | H233 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C2 | C3 | C1 | 179.9° | 179.7° |
| F2 | C2 | C3 | C4 | 179.0° | 180.0° |
| F2 | C2 | C1 | N6 | 179.6° | 179.8° |
| F2 | C2 | C3 | H3 | 1.0° | 0.0° |
| F2 | C2 | C1 | H1 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C2 | C3 | C4 | C7 | 179.2° | 180.0° |
| C3 | C2 | C1 | N6 | 0.3° | 0.5° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 1.1° | 0.2° |
| C2 | C1 | N6 | C5 | 0.2° | 0.5° |
| C2 | C1 | N6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H3 | 178.9° | 179.8° |
| C3 | C4 | C5 | C7 | 176.0° | 179.9° |
| C3 | C4 | C5 | CL2 | 178.2° | 180.0° |
| C3 | C4 | C5 | N6 | 2.8° | 0.1° |
| C3 | C4 | C7 | C12 | 41.4° | 130.0° |
| C3 | C4 | C7 | C8 | 133.8° | 50.3° |
| C4 | C5 | CL2 | N6 | 179.0° | 179.9° |
| C4 | C5 | N6 | C1 | 1.4° | 0.2° |
| C5 | C4 | C7 | C12 | 142.4° | 50.1° |
| C5 | C4 | C7 | C8 | 42.4° | 129.7° |
| C5 | C4 | C3 | H3 | 177.4° | 180.0° |
| C7 | C4 | C5 | CL2 | 2.2° | 0.1° |
| C7 | C4 | C5 | N6 | 178.9° | 180.0° |
| C4 | C7 | C12 | C8 | 175.2° | 179.7° |
| C4 | C7 | C12 | C11 | 177.2° | 180.0° |
| C4 | C7 | C8 | C9 | 177.0° | 179.6° |
| C7 | C4 | C3 | H3 | 0.8° | 0.0° |
| C4 | C7 | C12 | H12 | 2.8° | 0.0° |
| C4 | C7 | C8 | H8 | 3.0° | 0.0° |
| CL2 | C5 | N6 | C1 | 179.6° | 179.8° |
| C5 | N6 | C1 | H1 | 179.8° | 179.8° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C7 | C8 | C9 | 2.0° | 0.7° |
| C12 | C7 | C8 | H8 | 178.1° | 179.7° |
| C7 | C12 | C11 | H11 | 179.3° | 180.0° |
| C8 | C7 | C12 | C11 | 2.0° | 0.3° |
| C7 | C8 | C9 | C10 | 0.8° | 0.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C12 | H12 | 178.0° | 179.7° |
| C7 | C8 | C9 | H9 | 179.3° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C12 | C11 | C10 | C13 | 178.7° | 180.0° |
| C11 | C10 | C9 | C13 | 178.2° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.4° |
| C11 | C10 | C13 | C25 | 115.6° | 100.0° |
| C11 | C10 | C13 | N14 | 123.6° | 140.0° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C11 | C10 | C13 | H13 | 5.1° | 20.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.6° |
| C9 | C10 | C13 | C25 | 66.2° | 80.1° |
| C9 | C10 | C13 | N14 | 54.7° | 40.0° |
| C10 | C9 | C8 | H8 | 179.2° | 179.7° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C9 | C10 | C13 | H13 | 173.1° | 159.9° |
| C13 | C10 | C9 | C8 | 178.6° | 179.7° |
| C10 | C13 | C25 | N14 | 118.5° | 120.0° |
| C10 | C13 | C25 | H13 | 120.9° | 120.0° |
| C10 | C13 | N14 | H13 | 118.3° | 120.0° |
| C10 | C13 | N14 | S15 | 63.3° | 145.0° |
| C13 | C10 | C11 | H11 | 1.3° | 0.0° |
| C13 | C10 | C9 | H9 | 1.3° | 0.1° |
| C10 | C13 | C25 | H251 | 180.0° | 60.0° |
| C10 | C13 | C25 | H252 | 60.0° | 180.0° |
| C10 | C13 | C25 | H253 | 60.0° | 60.0° |
| C10 | C13 | N14 | H14 | 174.8° | 35.0° |
| C25 | C13 | N14 | H13 | 120.2° | 120.0° |
| C25 | C13 | N14 | S15 | 175.2° | 95.0° |
| C13 | C25 | H251 | H252 | 120.0° | 120.0° |
| C13 | C25 | H251 | H253 | 120.0° | 120.0° |
| C13 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C13 | N14 | H14 | 53.3° | 85.0° |
| C13 | N14 | S15 | H14 | 121.9° | 180.0° |
| C13 | N14 | S15 | O16 | 48.3° | 178.6° |
| C13 | N14 | S15 | O17 | 177.3° | 48.5° |
| C13 | N14 | S15 | C18 | 71.5° | 65.0° |
| N14 | C13 | C25 | H251 | 61.5° | 60.0° |
| N14 | C13 | C25 | H252 | 178.5° | 60.0° |
| N14 | C13 | C25 | H253 | 58.5° | 180.0° |
| N14 | S15 | O16 | O17 | 118.2° | 122.9° |
| N14 | S15 | O16 | C18 | 122.2° | 114.1° |
| N14 | S15 | O17 | C18 | 117.4° | 114.1° |
| N14 | S15 | C18 | C22 | 71.7° | 90.0° |
| N14 | S15 | C18 | C19 | 106.6° | 90.3° |
| S15 | N14 | C13 | H13 | 55.0° | 25.0° |
| O16 | S15 | O17 | C18 | 121.9° | 123.0° |
| O16 | S15 | C18 | C22 | 168.7° | 23.5° |
| O16 | S15 | C18 | C19 | 12.9° | 156.2° |
| O16 | S15 | N14 | H14 | 73.6° | 1.5° |
| O17 | S15 | C18 | C22 | 39.0° | 156.5° |
| O17 | S15 | C18 | C19 | 142.6° | 23.2° |
| O17 | S15 | N14 | H14 | 55.4° | 131.4° |
| S15 | C18 | C22 | C19 | 178.7° | 179.7° |
| S15 | C18 | C22 | C24 | 1.1° | 0.0° |
| S15 | C18 | C22 | O21 | 179.2° | 180.0° |
| S15 | C18 | C19 | N20 | 179.7° | 179.9° |
| S15 | C18 | C19 | C23 | 1.1° | 0.0° |
| C18 | S15 | N14 | H14 | 166.6° | 115.0° |
| C18 | C22 | C24 | O21 | 179.7° | 180.0° |
| C18 | C22 | O21 | N20 | 0.3° | 0.0° |
| C22 | C18 | C19 | N20 | 1.0° | 0.4° |
| C22 | C18 | C19 | C23 | 179.8° | 179.8° |
| C18 | C22 | C24 | H241 | 179.7° | 90.0° |
| C18 | C22 | C24 | H242 | 59.7° | 150.0° |
| C18 | C22 | C24 | H243 | 60.3° | 30.0° |
| C19 | C18 | C22 | C24 | 179.8° | 179.8° |
| C19 | C18 | C22 | O21 | 0.5° | 0.2° |
| C18 | C19 | N20 | O21 | 1.3° | 0.4° |
| C18 | C19 | N20 | C23 | 179.2° | 179.9° |
| C18 | C19 | C23 | H231 | 179.1° | 90.1° |
| C18 | C19 | C23 | H232 | 61.0° | 150.0° |
| C18 | C19 | C23 | H233 | 59.0° | 30.0° |
| C24 | C22 | O21 | N20 | 179.4° | 180.0° |
| C22 | C24 | H241 | H242 | 120.0° | 119.9° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| C22 | O21 | N20 | C19 | 1.1° | 0.3° |
| O21 | C22 | C24 | H241 | 0.0° | 90.0° |
| O21 | C22 | C24 | H242 | 120.0° | 30.0° |
| O21 | C22 | C24 | H243 | 120.0° | 150.0° |
| O21 | N20 | C19 | C23 | 179.4° | 179.7° |
| N20 | C19 | C23 | H231 | 0.0° | 89.8° |
| N20 | C19 | C23 | H232 | 120.0° | 30.2° |
| N20 | C19 | C23 | H233 | 120.0° | 150.2° |
| C19 | C23 | H231 | H232 | 120.0° | 120.0° |
| C19 | C23 | H231 | H233 | 120.0° | 120.0° |
| C19 | C23 | H232 | H233 | 120.0° | 120.0° |
| H12 | C12 | C11 | H11 | 0.7° | 0.0° |
| H8 | C8 | C9 | H9 | 0.7° | 0.1° |
| H13 | C13 | C25 | H251 | 59.1° | 180.0° |
| H13 | C13 | C25 | H252 | 61.0° | 60.0° |
| H13 | C13 | C25 | H253 | 179.1° | 60.0° |
| H13 | C13 | N14 | H14 | 66.9° | 155.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
| H231 | C23 | H232 | H233 | 120.0° | 120.1° |
