21N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| O5 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| F1 | C15 | sing | 1.40Å | 1.32Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | S1 | doub | 1.71Å | 1.72Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| F2 | C15 | sing | 1.40Å | 1.33Å | |
| N3 | N2 | sing | 1.40Å | 1.23Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| F3 | C15 | sing | 1.40Å | 1.32Å | |
| C8 | N3 | doub | 1.30Å | 1.31Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O5 | C5 | sing | 1.43Å | 1.46Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | sing | 1.48Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 108.4° | 109.5° |
| C2 | C1 | O5 | 111.6° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.1° |
| C1 | C2 | O2 | 110.4° | 109.6° |
| C1 | C2 | H2 | 108.6° | 109.5° |
| N1 | C1 | O5 | 106.7° | 109.5° |
| N1 | C1 | H1 | 112.7° | 109.4° |
| C1 | N1 | C7 | 123.5° | 120.0° |
| C1 | N1 | HN1 | 118.2° | 120.0° |
| O5 | C1 | H1 | 109.6° | 109.5° |
| C1 | O5 | C5 | 115.7° | 114.1° |
| F1 | C15 | F2 | 109.9° | 109.4° |
| F1 | C15 | F3 | 109.2° | 109.5° |
| F1 | C15 | C12 | 110.8° | 109.4° |
| C7 | N1 | HN1 | 118.3° | 120.1° |
| N1 | C7 | S1 | 121.6° | 120.0° |
| N1 | C7 | N2 | 119.4° | 119.9° |
| S1 | C7 | N2 | 119.0° | 120.0° |
| C3 | C2 | O2 | 111.2° | 109.5° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C2 | C3 | O3 | 110.1° | 109.5° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| O2 | C2 | H2 | 108.1° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| F2 | C15 | F3 | 107.5° | 109.5° |
| F2 | C15 | C12 | 111.7° | 109.5° |
| N3 | N2 | C7 | 119.4° | 120.1° |
| N3 | N2 | HN2 | 120.3° | 119.9° |
| N2 | N3 | C8 | 120.4° | 120.1° |
| C7 | N2 | HN2 | 120.3° | 120.0° |
| O3 | C3 | C4 | 109.0° | 109.6° |
| O3 | C3 | H3 | 109.6° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 109.5° | 109.5° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.2° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| F3 | C15 | C12 | 107.6° | 109.5° |
| N3 | C8 | C9 | 121.7° | 120.0° |
| N3 | C8 | H8 | 119.1° | 120.0° |
| O4 | C4 | C5 | 110.6° | 109.6° |
| O4 | C4 | H4 | 108.8° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C5 | C4 | H4 | 108.0° | 109.6° |
| C4 | C5 | C6 | 114.2° | 109.5° |
| C4 | C5 | O5 | 109.6° | 109.5° |
| C4 | C5 | H5 | 105.9° | 109.4° |
| C6 | C5 | O5 | 108.7° | 109.5° |
| C6 | C5 | H5 | 106.8° | 109.5° |
| C5 | C6 | O6 | 111.3° | 109.4° |
| C5 | C6 | H6 | 108.9° | 109.4° |
| C5 | C6 | H6A | 108.9° | 109.5° |
| O5 | C5 | H5 | 111.7° | 109.5° |
| O6 | C6 | H6 | 108.9° | 109.5° |
| O6 | C6 | H6A | 108.9° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 113.9° |
| H6 | C6 | H6A | 110.1° | 109.5° |
| C9 | C8 | H8 | 119.1° | 119.9° |
| C8 | C9 | C10 | 120.1° | 120.2° |
| C8 | C9 | C14 | 119.7° | 120.1° |
| C10 | C9 | C14 | 120.1° | 119.7° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C9 | C14 | C13 | 119.6° | 119.8° |
| C9 | C14 | H14 | 120.2° | 120.2° |
| C11 | C10 | H10 | 120.0° | 120.1° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C15 | 119.8° | 119.9° |
| C11 | C12 | C13 | 119.9° | 120.3° |
| C15 | C12 | C13 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | H14 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | O5 | 120.4° | 120.0° |
| C2 | C1 | N1 | H1 | 119.3° | 120.0° |
| C2 | C1 | O5 | H1 | 119.4° | 120.0° |
| C2 | C1 | N1 | C7 | 129.7° | 145.0° |
| C2 | C1 | N1 | HN1 | 50.3° | 35.0° |
| C1 | C2 | C3 | O2 | 123.1° | 119.9° |
| C1 | C2 | C3 | H2 | 118.6° | 119.9° |
| C1 | C2 | O2 | H2 | 118.7° | 120.2° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 173.6° | 176.9° |
| C1 | C2 | C3 | C4 | 53.3° | 57.0° |
| C1 | C2 | C3 | H3 | 66.5° | 62.9° |
| C2 | C1 | O5 | C5 | 54.9° | 61.1° |
| N1 | C1 | O5 | H1 | 122.3° | 120.0° |
| C1 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C7 | S1 | 0.1° | 0.0° |
| N1 | C1 | C2 | C3 | 168.9° | 177.6° |
| N1 | C1 | C2 | O2 | 67.5° | 62.5° |
| N1 | C1 | C2 | H2 | 50.8° | 57.7° |
| C1 | N1 | C7 | N2 | 180.0° | 180.0° |
| N1 | C1 | O5 | C5 | 173.2° | 178.9° |
| O5 | C1 | N1 | C7 | 110.0° | 95.0° |
| O5 | C1 | N1 | HN1 | 70.0° | 85.0° |
| O5 | C1 | C2 | C3 | 51.7° | 57.6° |
| O5 | C1 | C2 | O2 | 175.2° | 177.5° |
| O5 | C1 | C2 | H2 | 66.5° | 62.3° |
| C1 | O5 | C5 | C4 | 56.7° | 61.1° |
| C1 | O5 | C5 | C6 | 177.8° | 178.9° |
| C1 | O5 | C5 | H5 | 60.3° | 58.9° |
| H1 | C1 | N1 | C7 | 10.3° | 25.0° |
| H1 | C1 | N1 | HN1 | 169.6° | 155.0° |
| H1 | C1 | C2 | C3 | 68.8° | 62.4° |
| H1 | C1 | C2 | O2 | 54.8° | 57.5° |
| H1 | C1 | C2 | H2 | 173.1° | 177.7° |
| H1 | C1 | O5 | C5 | 64.5° | 58.9° |
| F1 | C15 | F2 | F3 | 118.8° | 120.0° |
| F1 | C15 | F2 | C12 | 123.4° | 120.0° |
| F1 | C15 | F3 | C12 | 120.3° | 120.0° |
| F1 | C15 | C12 | C11 | 66.0° | 90.0° |
| F1 | C15 | C12 | C13 | 114.6° | 90.1° |
| N1 | C7 | S1 | N2 | 179.8° | 180.0° |
| N1 | C7 | N2 | N3 | 0.4° | 0.0° |
| N1 | C7 | N2 | HN2 | 179.6° | 180.0° |
| HN1 | N1 | C7 | S1 | 179.9° | 180.0° |
| HN1 | N1 | C7 | N2 | 0.0° | 0.0° |
| S1 | C7 | N2 | N3 | 179.8° | 180.0° |
| S1 | C7 | N2 | HN2 | 0.3° | 0.0° |
| C3 | C2 | O2 | H2 | 118.1° | 120.1° |
| C3 | C2 | O2 | HO2 | 56.8° | 179.7° |
| C2 | C3 | O3 | C4 | 121.0° | 119.6° |
| C2 | C3 | O3 | H3 | 119.2° | 120.1° |
| C2 | C3 | C4 | H3 | 119.2° | 119.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 178.9° | 176.9° |
| C2 | C3 | C4 | C5 | 56.3° | 57.0° |
| C2 | C3 | C4 | H4 | 62.2° | 63.0° |
| O2 | C2 | C3 | O3 | 63.3° | 63.1° |
| O2 | C2 | C3 | C4 | 176.4° | 176.9° |
| O2 | C2 | C3 | H3 | 56.6° | 57.0° |
| H2 | C2 | O2 | HO2 | 61.3° | 60.2° |
| H2 | C2 | C3 | O3 | 55.0° | 57.0° |
| H2 | C2 | C3 | C4 | 65.3° | 62.9° |
| H2 | C2 | C3 | H3 | 174.9° | 177.2° |
| F2 | C15 | F3 | C12 | 120.5° | 120.1° |
| F2 | C15 | C12 | C11 | 171.1° | 29.9° |
| F2 | C15 | C12 | C13 | 8.3° | 150.0° |
| N3 | N2 | C7 | HN2 | 180.0° | 180.0° |
| N2 | N3 | C8 | C9 | 178.4° | 180.0° |
| N2 | N3 | C8 | H8 | 1.6° | 0.1° |
| C7 | N2 | N3 | C8 | 179.6° | 180.0° |
| HN2 | N2 | N3 | C8 | 0.4° | 0.0° |
| O3 | C3 | C4 | H3 | 119.9° | 120.3° |
| O3 | C3 | C4 | O4 | 60.2° | 63.2° |
| O3 | C3 | C4 | C5 | 177.2° | 176.9° |
| O3 | C3 | C4 | H4 | 58.8° | 56.9° |
| C4 | C3 | O3 | HO3 | 59.0° | 179.6° |
| C3 | C4 | O4 | C5 | 122.7° | 119.7° |
| C3 | C4 | O4 | H4 | 118.9° | 120.1° |
| C3 | C4 | C5 | H4 | 118.8° | 119.9° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 178.6° | 177.6° |
| C3 | C4 | C5 | O5 | 56.4° | 57.6° |
| C3 | C4 | C5 | H5 | 64.2° | 62.4° |
| H3 | C3 | O3 | HO3 | 60.8° | 60.2° |
| H3 | C3 | C4 | O4 | 59.7° | 57.1° |
| H3 | C3 | C4 | C5 | 62.9° | 62.9° |
| H3 | C3 | C4 | H4 | 178.7° | 177.2° |
| F3 | C15 | C12 | C11 | 53.3° | 150.0° |
| F3 | C15 | C12 | C13 | 126.0° | 29.9° |
| N3 | C8 | C9 | H8 | 180.0° | 179.9° |
| N3 | C8 | C9 | C10 | 26.2° | 179.9° |
| N3 | C8 | C9 | C14 | 156.8° | 0.3° |
| O4 | C4 | C5 | H4 | 118.9° | 120.2° |
| O4 | C4 | C5 | C6 | 59.2° | 62.5° |
| O4 | C4 | C5 | O5 | 178.6° | 177.5° |
| O4 | C4 | C5 | H5 | 58.0° | 57.5° |
| C5 | C4 | O4 | HO4 | 57.4° | 179.7° |
| C4 | C5 | C6 | O5 | 122.7° | 120.0° |
| C4 | C5 | C6 | H5 | 116.7° | 120.0° |
| C4 | C5 | O5 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | O6 | 46.2° | 174.9° |
| C4 | C5 | C6 | H6 | 166.2° | 55.0° |
| C4 | C5 | C6 | H6A | 73.8° | 65.0° |
| H4 | C4 | O4 | HO4 | 61.1° | 60.1° |
| H4 | C4 | C5 | C6 | 59.7° | 57.7° |
| H4 | C4 | C5 | O5 | 62.5° | 62.3° |
| H4 | C4 | C5 | H5 | 176.9° | 177.7° |
| C6 | C5 | O5 | H5 | 117.6° | 120.0° |
| C5 | C6 | O6 | H6 | 120.0° | 119.9° |
| C5 | C6 | O6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6A | 119.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C6 | O6 | 76.4° | 65.1° |
| O5 | C5 | C6 | H6 | 43.6° | 175.0° |
| O5 | C5 | C6 | H6A | 163.6° | 55.0° |
| H5 | C5 | C6 | O6 | 162.9° | 55.0° |
| H5 | C5 | C6 | H6 | 77.1° | 65.0° |
| H5 | C5 | C6 | H6A | 42.9° | 175.0° |
| O6 | C6 | H6 | H6A | 119.3° | 120.1° |
| H6 | C6 | O6 | HO6 | 60.0° | 60.1° |
| H6A | C6 | O6 | HO6 | 60.0° | 60.0° |
| C8 | C9 | C10 | C14 | 177.0° | 179.8° |
| C8 | C9 | C10 | C11 | 178.4° | 180.0° |
| C8 | C9 | C10 | H10 | 1.7° | 0.0° |
| C8 | C9 | C14 | C13 | 178.4° | 179.7° |
| C8 | C9 | C14 | H14 | 1.6° | 0.3° |
| H8 | C8 | C9 | C10 | 153.8° | 0.0° |
| H8 | C8 | C9 | C14 | 23.2° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C9 | C10 | C11 | H11 | 179.4° | 179.9° |
| C10 | C9 | C14 | C13 | 1.4° | 0.5° |
| C10 | C9 | C14 | H14 | 178.6° | 179.9° |
| C14 | C9 | C10 | C11 | 1.4° | 0.2° |
| C14 | C9 | C10 | H10 | 178.6° | 179.7° |
| C9 | C14 | C13 | C12 | 0.7° | 0.6° |
| C9 | C14 | C13 | H14 | 180.0° | 179.4° |
| C9 | C14 | C13 | H13 | 179.4° | 179.6° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.5° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| H10 | C10 | C11 | C12 | 179.4° | 180.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| C11 | C12 | C15 | C13 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 179.8° | 179.9° |
| H11 | C11 | C12 | C15 | 0.5° | 0.1° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| C15 | C12 | C13 | C14 | 179.5° | 179.7° |
| C15 | C12 | C13 | H13 | 0.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| H13 | C13 | C14 | H14 | 0.6° | 0.2° |
