F9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.42Å | |
| C2 | C3 | doub | 1.38Å | 1.49Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.53Å | Aromatic |
| C4 | S12 | sing | 1.76Å | 1.80Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O7 | C8 | sing | 1.43Å | 1.48Å | |
| C8 | F9F | sing | 1.40Å | 1.33Å | |
| C8 | F10 | sing | 1.40Å | 1.36Å | |
| C8 | F11 | sing | 1.40Å | 1.36Å | |
| S12 | N13 | sing | 1.66Å | 1.72Å | |
| S12 | O21 | doub | 1.42Å | 1.48Å | |
| S12 | O22 | doub | 1.42Å | 1.49Å | |
| N13 | C14 | sing | 1.47Å | 1.48Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.43Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | O16 | sing | 1.43Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| O16 | P17 | sing | 1.61Å | 1.63Å | |
| P17 | O18 | sing | 1.61Å | 1.49Å | |
| P17 | O19 | doub | 1.48Å | 1.47Å | |
| P17 | O20 | sing | 1.61Å | 1.48Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.8° | 119.9° |
| C2 | C1 | O7 | 125.6° | 120.0° |
| C1 | C2 | C3 | 113.4° | 119.9° |
| C1 | C2 | H2 | 123.3° | 120.0° |
| C6 | C1 | O7 | 110.5° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C1 | O7 | C8 | 122.3° | 106.8° |
| C3 | C2 | H2 | 123.3° | 120.0° |
| C2 | C3 | C4 | 125.7° | 120.1° |
| C2 | C3 | H3 | 117.1° | 119.9° |
| C4 | C3 | H3 | 117.2° | 120.0° |
| C3 | C4 | C5 | 117.9° | 120.1° |
| C3 | C4 | S12 | 119.1° | 119.9° |
| C5 | C4 | S12 | 123.0° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | S12 | N13 | 111.8° | 107.4° |
| C4 | S12 | O21 | 107.1° | 105.7° |
| C4 | S12 | O22 | 106.9° | 105.8° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| O7 | C8 | F9F | 108.0° | 109.5° |
| O7 | C8 | F10 | 112.3° | 109.5° |
| O7 | C8 | F11 | 114.9° | 109.5° |
| F9F | C8 | F10 | 103.7° | 109.5° |
| F9F | C8 | F11 | 108.7° | 109.5° |
| F10 | C8 | F11 | 108.6° | 109.4° |
| N13 | S12 | O21 | 113.0° | 105.8° |
| N13 | S12 | O22 | 105.9° | 105.8° |
| S12 | N13 | C14 | 117.8° | 120.0° |
| S12 | N13 | H13 | 106.8° | 120.0° |
| O21 | S12 | O22 | 112.2° | 125.4° |
| C14 | N13 | H13 | 106.8° | 120.0° |
| N13 | C14 | C15 | 109.4° | 109.5° |
| N13 | C14 | H141 | 109.5° | 109.4° |
| N13 | C14 | H142 | 109.5° | 109.4° |
| C15 | C14 | H141 | 109.5° | 109.5° |
| C15 | C14 | H142 | 109.5° | 109.5° |
| C14 | C15 | O16 | 108.5° | 109.5° |
| C14 | C15 | H151 | 110.0° | 109.5° |
| C14 | C15 | H152 | 109.8° | 109.4° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| O16 | C15 | H151 | 110.0° | 109.5° |
| O16 | C15 | H152 | 109.8° | 109.5° |
| C15 | O16 | P17 | 118.0° | 106.8° |
| H151 | C15 | H152 | 108.7° | 109.5° |
| O16 | P17 | O18 | 110.2° | 109.5° |
| O16 | P17 | O19 | 107.0° | 109.5° |
| O16 | P17 | O20 | 106.1° | 109.5° |
| O18 | P17 | O19 | 111.2° | 109.4° |
| O18 | P17 | O20 | 110.8° | 109.5° |
| P17 | O18 | H18 | 109.5° | 106.8° |
| O19 | P17 | O20 | 111.3° | 109.5° |
| P17 | O20 | H20 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 178.7° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C2 | C1 | O7 | C8 | 39.8° | 0.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C1 | O7 | C8 | 141.5° | 180.0° |
| O7 | C1 | C2 | C3 | 179.2° | 179.7° |
| O7 | C1 | C2 | H2 | 0.7° | 0.1° |
| O7 | C1 | C6 | C5 | 179.6° | 179.9° |
| O7 | C1 | C6 | H6 | 0.4° | 0.1° |
| C1 | O7 | C8 | F9F | 165.1° | 59.9° |
| C1 | O7 | C8 | F10 | 51.3° | 180.0° |
| C1 | O7 | C8 | F11 | 73.3° | 60.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.0° | 0.5° |
| C2 | C3 | C4 | S12 | 179.1° | 179.7° |
| H2 | C2 | C3 | C4 | 179.2° | 179.8° |
| H2 | C2 | C3 | H3 | 0.9° | 0.2° |
| C3 | C4 | C5 | S12 | 179.9° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.2° |
| C3 | C4 | C5 | H5 | 179.0° | 179.7° |
| C3 | C4 | S12 | N13 | 178.8° | 90.3° |
| C3 | C4 | S12 | O21 | 54.6° | 157.1° |
| C3 | C4 | S12 | O22 | 65.8° | 22.3° |
| H3 | C3 | C4 | C5 | 179.0° | 180.0° |
| H3 | C3 | C4 | S12 | 0.9° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C4 | S12 | N13 | 1.3° | 90.0° |
| C5 | C4 | S12 | O21 | 125.5° | 22.7° |
| C5 | C4 | S12 | O22 | 114.1° | 157.5° |
| S12 | C4 | C5 | C6 | 179.0° | 180.0° |
| S12 | C4 | C5 | H5 | 0.9° | 0.1° |
| C4 | S12 | N13 | O21 | 120.8° | 112.6° |
| C4 | S12 | N13 | O22 | 116.0° | 112.6° |
| C4 | S12 | O21 | O22 | 117.0° | 123.1° |
| C4 | S12 | N13 | C14 | 57.6° | 65.0° |
| C4 | S12 | N13 | H13 | 177.6° | 115.0° |
| H5 | C5 | C6 | H6 | 1.0° | 0.1° |
| O7 | C8 | F9F | F10 | 119.3° | 120.1° |
| O7 | C8 | F9F | F11 | 125.3° | 120.0° |
| O7 | C8 | F10 | F11 | 128.1° | 120.0° |
| F9F | C8 | F10 | F11 | 115.5° | 120.0° |
| N13 | S12 | O21 | O22 | 119.6° | 123.2° |
| S12 | N13 | C14 | H13 | 120.0° | 179.9° |
| S12 | N13 | C14 | C15 | 94.1° | 165.0° |
| S12 | N13 | C14 | H141 | 25.9° | 44.9° |
| S12 | N13 | C14 | H142 | 145.8° | 75.0° |
| O21 | S12 | N13 | C14 | 178.5° | 177.6° |
| O21 | S12 | N13 | H13 | 61.6° | 2.4° |
| O22 | S12 | N13 | C14 | 58.3° | 47.6° |
| O22 | S12 | N13 | H13 | 61.7° | 132.4° |
| N13 | C14 | C15 | H141 | 120.0° | 120.0° |
| N13 | C14 | C15 | H142 | 120.0° | 120.0° |
| N13 | C14 | H141 | H142 | 120.0° | 119.9° |
| N13 | C14 | C15 | O16 | 160.1° | 65.0° |
| N13 | C14 | C15 | H151 | 79.6° | 55.0° |
| N13 | C14 | C15 | H152 | 40.0° | 175.0° |
| H13 | N13 | C14 | C15 | 25.8° | 15.0° |
| H13 | N13 | C14 | H141 | 145.9° | 135.0° |
| H13 | N13 | C14 | H142 | 94.2° | 105.1° |
| C15 | C14 | H141 | H142 | 120.0° | 120.1° |
| C14 | C15 | O16 | H151 | 120.4° | 120.0° |
| C14 | C15 | O16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 120.3° | 120.0° |
| C14 | C15 | O16 | P17 | 110.5° | 180.0° |
| H141 | C14 | C15 | O16 | 40.0° | 175.0° |
| H141 | C14 | C15 | H151 | 160.4° | 65.0° |
| H141 | C14 | C15 | H152 | 80.0° | 55.0° |
| H142 | C14 | C15 | O16 | 79.9° | 55.0° |
| H142 | C14 | C15 | H151 | 40.4° | 175.0° |
| H142 | C14 | C15 | H152 | 160.0° | 65.0° |
| O16 | C15 | H151 | H152 | 120.3° | 120.0° |
| C15 | O16 | P17 | O18 | 46.0° | 175.0° |
| C15 | O16 | P17 | O19 | 167.0° | 55.0° |
| C15 | O16 | P17 | O20 | 74.0° | 65.0° |
| H151 | C15 | O16 | P17 | 9.9° | 60.0° |
| H152 | C15 | O16 | P17 | 129.5° | 60.0° |
| O16 | P17 | O18 | O19 | 118.5° | 120.0° |
| O16 | P17 | O18 | O20 | 117.1° | 120.0° |
| O16 | P17 | O19 | O20 | 115.5° | 120.0° |
| O16 | P17 | O18 | H18 | 145.7° | 180.0° |
| O16 | P17 | O20 | H20 | 36.5° | 60.0° |
| O18 | P17 | O19 | O20 | 124.1° | 120.0° |
| O18 | P17 | O20 | H20 | 83.1° | 60.0° |
| O19 | P17 | O18 | H18 | 27.3° | 60.0° |
| O19 | P17 | O20 | H20 | 152.5° | 180.0° |
| O20 | P17 | O18 | H18 | 97.1° | 60.0° |
