F21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | N1 | sing | 1.46Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | S2 | sing | 1.82Å | 1.83Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| S2 | C15 | sing | 1.82Å | 1.83Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C14 | N1 | sing | 1.46Å | 1.47Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.50Å | |
| S1 | C7 | sing | 1.76Å | 1.75Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C1 | sing | 1.50Å | 1.53Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C3 | C11 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | F1 | sing | 1.40Å | 1.39Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C4 | C10 | sing | 1.51Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | N1 | 108.0° | 109.6° |
| C13 | C12 | H121 | 110.3° | 109.5° |
| C13 | C12 | H122 | 110.0° | 109.4° |
| C12 | C13 | S2 | 108.4° | 109.2° |
| C12 | C13 | H131 | 110.0° | 109.6° |
| C12 | C13 | H132 | 109.8° | 109.5° |
| N1 | C12 | H121 | 110.3° | 109.4° |
| N1 | C12 | H122 | 109.9° | 109.4° |
| C12 | N1 | C14 | 113.0° | 120.4° |
| C12 | N1 | S1 | 112.3° | 119.8° |
| H121 | C12 | H122 | 108.3° | 109.4° |
| S2 | C13 | H131 | 110.1° | 109.5° |
| S2 | C13 | H132 | 109.8° | 109.5° |
| C13 | S2 | C15 | 104.8° | 99.7° |
| H131 | C13 | H132 | 108.7° | 109.6° |
| S2 | C15 | C14 | 107.9° | 109.3° |
| S2 | C15 | H151 | 110.3° | 109.5° |
| S2 | C15 | H152 | 110.0° | 109.5° |
| C14 | C15 | H151 | 110.4° | 109.6° |
| C14 | C15 | H152 | 110.0° | 109.5° |
| C15 | C14 | N1 | 108.5° | 109.8° |
| C15 | C14 | H141 | 110.0° | 109.5° |
| C15 | C14 | H142 | 109.8° | 109.4° |
| H151 | C15 | H152 | 108.3° | 109.5° |
| N1 | C14 | H141 | 110.0° | 109.5° |
| N1 | C14 | H142 | 109.8° | 109.1° |
| C14 | N1 | S1 | 111.3° | 119.8° |
| H141 | C14 | H142 | 108.8° | 109.5° |
| N1 | S1 | O2 | 107.1° | 105.8° |
| N1 | S1 | O1 | 107.8° | 105.8° |
| N1 | S1 | C7 | 117.8° | 107.4° |
| O2 | S1 | O1 | 108.5° | 125.3° |
| O2 | S1 | C7 | 108.8° | 105.8° |
| O1 | S1 | C7 | 106.6° | 105.8° |
| S1 | C7 | C8 | 117.7° | 120.0° |
| S1 | C7 | C6 | 122.2° | 120.0° |
| C8 | C7 | C6 | 120.0° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.3° |
| C7 | C8 | H8 | 119.5° | 119.9° |
| C7 | C6 | C5 | 119.3° | 119.9° |
| C7 | C6 | H6 | 120.3° | 120.1° |
| C9 | C8 | H8 | 119.5° | 119.8° |
| C8 | C9 | C1 | 119.7° | 118.9° |
| C8 | C9 | C10 | 118.7° | 119.7° |
| C1 | C9 | C10 | 121.4° | 121.5° |
| C9 | C1 | N2 | 113.0° | 110.9° |
| C9 | C1 | H11 | 107.5° | 109.3° |
| C9 | C1 | H12 | 108.3° | 109.2° |
| C9 | C10 | C4 | 120.5° | 121.0° |
| C9 | C10 | C5 | 120.5° | 120.0° |
| N2 | C1 | H11 | 107.5° | 109.1° |
| N2 | C1 | H12 | 108.3° | 109.2° |
| C1 | N2 | C3 | 112.2° | 106.7° |
| C1 | N2 | HN2 | 108.6° | 106.7° |
| H11 | C1 | H12 | 112.3° | 109.1° |
| C3 | N2 | HN2 | 108.5° | 107.0° |
| N2 | C3 | C11 | 111.2° | 109.6° |
| N2 | C3 | C4 | 110.1° | 108.8° |
| N2 | C3 | H3 | 107.5° | 109.6° |
| C11 | C3 | C4 | 108.1° | 109.6° |
| C11 | C3 | H3 | 109.5° | 109.6° |
| C3 | C11 | F1 | 109.3° | 109.5° |
| C3 | C11 | H111 | 109.6° | 109.4° |
| C3 | C11 | H112 | 109.5° | 109.4° |
| C4 | C3 | H3 | 110.6° | 109.6° |
| C3 | C4 | C10 | 109.4° | 109.4° |
| C3 | C4 | H41 | 109.5° | 109.5° |
| C3 | C4 | H42 | 109.5° | 109.5° |
| F1 | C11 | H111 | 109.6° | 109.5° |
| F1 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.3° | 109.5° |
| C10 | C4 | H41 | 109.5° | 109.5° |
| C10 | C4 | H42 | 109.5° | 109.5° |
| C4 | C10 | C5 | 119.0° | 119.0° |
| H41 | C4 | H42 | 109.4° | 109.5° |
| C10 | C5 | C6 | 120.5° | 120.2° |
| C10 | C5 | H5 | 119.7° | 119.9° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | N1 | H121 | 120.6° | 120.1° |
| C13 | C12 | N1 | H122 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 120.4° | 120.0° |
| C12 | C13 | S2 | H131 | 120.4° | 120.0° |
| C12 | C13 | S2 | H132 | 120.0° | 119.9° |
| C12 | C13 | H131 | H132 | 120.3° | 120.2° |
| C12 | C13 | S2 | C15 | 47.5° | 57.4° |
| C13 | C12 | N1 | C14 | 77.0° | 62.6° |
| C13 | C12 | N1 | S1 | 156.1° | 117.1° |
| N1 | C12 | H121 | H122 | 120.4° | 119.9° |
| N1 | C12 | C13 | S2 | 59.9° | 59.3° |
| N1 | C12 | C13 | H131 | 179.7° | 179.2° |
| N1 | C12 | C13 | H132 | 60.1° | 60.5° |
| C12 | N1 | C14 | C15 | 77.4° | 62.5° |
| C12 | N1 | C14 | S1 | 127.4° | 179.7° |
| C12 | N1 | C14 | H141 | 43.0° | 177.2° |
| C12 | N1 | C14 | H142 | 162.6° | 57.4° |
| C12 | N1 | S1 | O2 | 62.9° | 157.4° |
| C12 | N1 | S1 | O1 | 179.5° | 22.6° |
| C12 | N1 | S1 | C7 | 60.0° | 90.0° |
| H121 | C12 | C13 | S2 | 179.5° | 60.7° |
| H121 | C12 | C13 | H131 | 59.1° | 59.2° |
| H121 | C12 | C13 | H132 | 60.5° | 179.4° |
| H121 | C12 | N1 | C14 | 162.4° | 57.5° |
| H121 | C12 | N1 | S1 | 35.6° | 122.8° |
| H122 | C12 | C13 | S2 | 60.1° | 179.3° |
| H122 | C12 | C13 | H131 | 60.4° | 60.7° |
| H122 | C12 | C13 | H132 | 179.9° | 59.5° |
| H122 | C12 | N1 | C14 | 43.0° | 177.4° |
| H122 | C12 | N1 | S1 | 83.8° | 2.9° |
| S2 | C13 | H131 | H132 | 120.3° | 120.1° |
| C13 | S2 | C15 | C14 | 47.3° | 57.3° |
| C13 | S2 | C15 | H151 | 167.9° | 177.3° |
| C13 | S2 | C15 | H152 | 72.7° | 62.6° |
| H131 | C13 | S2 | C15 | 167.9° | 177.3° |
| H132 | C13 | S2 | C15 | 72.5° | 62.5° |
| S2 | C15 | C14 | H151 | 120.6° | 120.0° |
| S2 | C15 | C14 | H152 | 120.0° | 119.9° |
| S2 | C15 | H151 | H152 | 120.4° | 120.1° |
| S2 | C15 | C14 | N1 | 60.0° | 59.2° |
| S2 | C15 | C14 | H141 | 60.4° | 179.4° |
| S2 | C15 | C14 | H142 | 180.0° | 60.6° |
| C14 | C15 | H151 | H152 | 120.4° | 120.1° |
| C15 | C14 | N1 | H141 | 120.4° | 120.2° |
| C15 | C14 | N1 | H142 | 120.0° | 120.0° |
| C15 | C14 | H141 | H142 | 120.2° | 120.0° |
| C15 | C14 | N1 | S1 | 155.2° | 117.2° |
| H151 | C15 | C14 | N1 | 179.4° | 179.1° |
| H151 | C15 | C14 | H141 | 60.2° | 60.7° |
| H151 | C15 | C14 | H142 | 59.4° | 59.4° |
| H152 | C15 | C14 | N1 | 60.0° | 60.7° |
| H152 | C15 | C14 | H141 | 179.6° | 59.5° |
| H152 | C15 | C14 | H142 | 59.9° | 179.5° |
| N1 | C14 | H141 | H142 | 120.3° | 119.6° |
| C14 | N1 | S1 | O2 | 169.3° | 22.3° |
| C14 | N1 | S1 | O1 | 52.7° | 157.1° |
| C14 | N1 | S1 | C7 | 67.8° | 90.2° |
| H141 | C14 | N1 | S1 | 84.4° | 3.1° |
| H142 | C14 | N1 | S1 | 35.2° | 122.9° |
| N1 | S1 | O2 | O1 | 116.1° | 123.1° |
| N1 | S1 | O2 | C7 | 128.3° | 113.7° |
| N1 | S1 | O1 | C7 | 127.3° | 113.7° |
| N1 | S1 | C7 | C8 | 177.3° | 90.1° |
| N1 | S1 | C7 | C6 | 1.1° | 90.0° |
| O2 | S1 | O1 | C7 | 117.0° | 123.2° |
| O2 | S1 | C7 | C8 | 60.7° | 157.3° |
| O2 | S1 | C7 | C6 | 120.9° | 22.6° |
| O1 | S1 | C7 | C8 | 56.1° | 22.5° |
| O1 | S1 | C7 | C6 | 122.3° | 157.4° |
| S1 | C7 | C8 | C6 | 178.4° | 179.9° |
| S1 | C7 | C8 | C9 | 178.3° | 179.9° |
| S1 | C7 | C8 | H8 | 1.7° | 0.0° |
| S1 | C7 | C6 | C5 | 177.8° | 180.0° |
| S1 | C7 | C6 | H6 | 2.2° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C1 | 174.3° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C8 | C7 | C6 | H6 | 179.5° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C8 | C9 | C1 | C10 | 174.7° | 179.9° |
| C8 | C9 | C1 | N2 | 170.2° | 159.5° |
| C8 | C9 | C1 | H11 | 51.8° | 80.2° |
| C8 | C9 | C1 | H12 | 69.8° | 39.1° |
| C8 | C9 | C10 | C4 | 177.1° | 179.9° |
| C8 | C9 | C10 | C5 | 1.0° | 0.1° |
| H8 | C8 | C9 | C1 | 5.7° | 0.1° |
| H8 | C8 | C9 | C10 | 179.4° | 179.9° |
| C9 | C1 | N2 | H11 | 118.4° | 120.4° |
| C9 | C1 | N2 | H12 | 120.0° | 120.4° |
| C9 | C1 | H11 | H12 | 119.0° | 119.3° |
| C9 | C1 | N2 | C3 | 43.6° | 56.2° |
| C9 | C1 | N2 | HN2 | 163.6° | 170.2° |
| C1 | C9 | C10 | C4 | 8.1° | 0.2° |
| C1 | C9 | C10 | C5 | 173.8° | 179.8° |
| C10 | C9 | C1 | N2 | 15.0° | 20.6° |
| C10 | C9 | C1 | H11 | 133.5° | 99.7° |
| C10 | C9 | C1 | H12 | 104.9° | 141.0° |
| C9 | C10 | C4 | C3 | 27.6° | 15.4° |
| C9 | C10 | C4 | C5 | 178.1° | 180.0° |
| C9 | C10 | C4 | H41 | 92.4° | 135.4° |
| C9 | C10 | C4 | H42 | 147.6° | 104.5° |
| C9 | C10 | C5 | C6 | 0.6° | 0.1° |
| C9 | C10 | C5 | H5 | 179.5° | 179.9° |
| N2 | C1 | H11 | H12 | 119.0° | 119.3° |
| C1 | N2 | C3 | HN2 | 120.0° | 113.9° |
| C1 | N2 | C3 | C11 | 174.2° | 165.8° |
| C1 | N2 | C3 | C4 | 66.0° | 74.3° |
| C1 | N2 | C3 | H3 | 54.4° | 45.5° |
| H11 | C1 | N2 | C3 | 162.1° | 64.2° |
| H11 | C1 | N2 | HN2 | 78.0° | 49.8° |
| H12 | C1 | N2 | C3 | 76.4° | 176.6° |
| H12 | C1 | N2 | HN2 | 43.6° | 69.3° |
| N2 | C3 | C11 | C4 | 120.9° | 119.4° |
| N2 | C3 | C11 | H3 | 118.6° | 120.3° |
| N2 | C3 | C4 | H3 | 118.6° | 119.9° |
| N2 | C3 | C11 | F1 | 85.3° | 60.3° |
| N2 | C3 | C11 | H111 | 154.6° | 179.7° |
| N2 | C3 | C11 | H112 | 34.7° | 59.7° |
| N2 | C3 | C4 | C10 | 55.4° | 51.8° |
| N2 | C3 | C4 | H41 | 64.6° | 171.8° |
| N2 | C3 | C4 | H42 | 175.4° | 68.2° |
| HN2 | N2 | C3 | C11 | 54.2° | 51.9° |
| HN2 | N2 | C3 | C4 | 174.0° | 171.8° |
| HN2 | N2 | C3 | H3 | 65.5° | 68.4° |
| C11 | C3 | C4 | H3 | 119.8° | 120.3° |
| C3 | C11 | F1 | H111 | 120.1° | 120.0° |
| C3 | C11 | F1 | H112 | 120.0° | 120.0° |
| C3 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C3 | C4 | C10 | 177.0° | 171.6° |
| C11 | C3 | C4 | H41 | 57.0° | 68.4° |
| C11 | C3 | C4 | H42 | 63.0° | 51.6° |
| C4 | C3 | C11 | F1 | 153.8° | 179.7° |
| C4 | C3 | C11 | H111 | 33.7° | 60.3° |
| C4 | C3 | C11 | H112 | 86.2° | 59.7° |
| C3 | C4 | C10 | H41 | 120.0° | 120.0° |
| C3 | C4 | C10 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 120.1° | 120.0° |
| C3 | C4 | C10 | C5 | 154.3° | 164.5° |
| H3 | C3 | C11 | F1 | 33.3° | 60.0° |
| H3 | C3 | C11 | H111 | 86.8° | 60.0° |
| H3 | C3 | C11 | H112 | 153.3° | 180.0° |
| H3 | C3 | C4 | C10 | 63.2° | 68.1° |
| H3 | C3 | C4 | H41 | 176.8° | 51.9° |
| H3 | C3 | C4 | H42 | 56.8° | 171.9° |
| F1 | C11 | H111 | H112 | 120.1° | 120.0° |
| C10 | C4 | H41 | H42 | 120.0° | 120.0° |
| C4 | C10 | C5 | C6 | 177.5° | 180.0° |
| C4 | C10 | C5 | H5 | 2.5° | 0.0° |
| H41 | C4 | C10 | C5 | 85.7° | 44.6° |
| H42 | C4 | C10 | C5 | 34.3° | 75.5° |
| C10 | C5 | C6 | H5 | 180.0° | 180.0° |
| C10 | C5 | C6 | H6 | 179.8° | 179.9° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
