21A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C23 | sing | 1.35Å | 1.34Å | |
| N13 | N12 | sing | 1.41Å | 1.35Å | Aromatic |
| N13 | N14 | doub | 1.29Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| N14 | N15 | sing | 1.28Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C16 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.48Å | 1.52Å | |
| C17 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.52Å | |
| C18 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | N19 | doub | 1.33Å | 1.46Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| N19 | C02 | sing | 1.32Å | 1.46Å | Aromatic |
| C05 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.21Å | |
| C03 | O04 | sing | 1.36Å | 1.41Å | |
| O04 | H2 | sing | 0.97Å | 0.95Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C23 | C22 | 119.8° | 119.9° |
| F24 | C23 | C25 | 120.3° | 119.9° |
| N12 | N13 | N14 | 108.2° | 106.9° |
| N13 | N12 | C11 | 107.7° | 105.2° |
| N13 | N12 | H6 | 126.2° | 127.4° |
| N13 | N14 | N15 | 108.0° | 110.4° |
| N12 | C11 | N15 | 108.1° | 107.0° |
| N12 | C11 | C10 | 126.9° | 126.5° |
| C11 | N12 | H6 | 126.2° | 127.4° |
| N14 | N15 | C11 | 108.0° | 110.5° |
| C22 | C23 | C25 | 119.9° | 120.2° |
| C23 | C22 | C21 | 120.0° | 120.1° |
| C23 | C22 | H10 | 120.0° | 120.0° |
| C23 | C25 | C26 | 120.0° | 120.1° |
| C23 | C25 | H11 | 120.0° | 119.9° |
| C22 | C21 | C20 | 120.1° | 119.9° |
| C22 | C21 | H9 | 120.0° | 120.0° |
| C21 | C22 | H10 | 120.0° | 119.9° |
| N15 | C11 | C10 | 125.0° | 126.5° |
| C11 | C10 | C16 | 119.4° | 120.0° |
| C11 | C10 | C09 | 120.4° | 120.0° |
| C25 | C26 | C20 | 120.2° | 119.9° |
| C26 | C25 | H11 | 120.0° | 120.0° |
| C25 | C26 | H12 | 119.9° | 120.0° |
| C21 | C20 | C26 | 119.8° | 119.8° |
| C21 | C20 | C18 | 121.1° | 120.1° |
| C20 | C21 | H9 | 119.9° | 120.1° |
| C16 | C10 | C09 | 120.2° | 120.0° |
| C10 | C16 | C17 | 119.8° | 120.0° |
| C10 | C16 | H7 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C16 | C17 | C07 | 120.0° | 120.0° |
| C17 | C16 | H7 | 120.1° | 120.0° |
| C16 | C17 | H8 | 120.0° | 120.0° |
| C09 | C08 | C07 | 119.7° | 120.0° |
| C09 | C08 | H4 | 120.1° | 120.0° |
| C08 | C09 | H5 | 120.0° | 120.0° |
| C26 | C20 | C18 | 119.1° | 120.1° |
| C20 | C26 | H12 | 119.9° | 120.1° |
| C20 | C18 | C06 | 123.8° | 119.8° |
| C20 | C18 | N19 | 117.5° | 119.8° |
| C17 | C07 | C08 | 120.3° | 120.0° |
| C17 | C07 | C06 | 118.9° | 120.0° |
| C07 | C17 | H8 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.7° | 120.0° |
| C07 | C08 | H4 | 120.1° | 120.0° |
| C07 | C06 | C18 | 126.1° | 120.5° |
| C07 | C06 | C05 | 114.0° | 120.5° |
| C06 | C18 | N19 | 118.7° | 120.5° |
| C18 | C06 | C05 | 119.9° | 119.0° |
| C18 | N19 | C02 | 119.8° | 121.7° |
| C06 | C05 | C03 | 122.6° | 118.4° |
| C06 | C05 | H3 | 118.7° | 120.8° |
| N19 | C02 | C03 | 119.3° | 121.0° |
| N19 | C02 | O01 | 120.5° | 119.5° |
| C05 | C03 | C02 | 119.8° | 119.4° |
| C05 | C03 | O04 | 119.4° | 120.3° |
| C03 | C05 | H3 | 118.7° | 120.8° |
| C03 | C02 | O01 | 120.2° | 119.5° |
| C02 | C03 | O04 | 120.8° | 120.3° |
| C02 | O01 | H13 | 109.5° | 113.9° |
| C03 | O04 | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C23 | C22 | C25 | 179.8° | 179.9° |
| F24 | C23 | C22 | C21 | 180.0° | 180.0° |
| F24 | C23 | C25 | C26 | 180.0° | 179.8° |
| F24 | C23 | C22 | H10 | 0.0° | 0.0° |
| F24 | C23 | C25 | H11 | 0.0° | 0.1° |
| N13 | N12 | C11 | H6 | 180.0° | 180.0° |
| N12 | N13 | N14 | N15 | 0.1° | 0.0° |
| N13 | N12 | C11 | N15 | 0.6° | 0.0° |
| N13 | N12 | C11 | C10 | 179.3° | 179.7° |
| N14 | N13 | N12 | C11 | 0.3° | 0.0° |
| N13 | N14 | N15 | C11 | 0.4° | 0.0° |
| N14 | N13 | N12 | H6 | 179.7° | 180.0° |
| N12 | C11 | N15 | N14 | 0.6° | 0.0° |
| N12 | C11 | N15 | C10 | 178.8° | 179.7° |
| N12 | C11 | C10 | C16 | 28.9° | 179.7° |
| N12 | C11 | C10 | C09 | 152.7° | 0.5° |
| N14 | N15 | C11 | C10 | 179.4° | 179.7° |
| C23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C22 | C23 | C25 | C26 | 0.2° | 0.2° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C23 | C22 | C21 | H9 | 179.5° | 179.9° |
| C22 | C23 | C25 | H11 | 179.8° | 180.0° |
| C25 | C23 | C22 | C21 | 0.2° | 0.1° |
| C23 | C25 | C26 | H11 | 180.0° | 179.8° |
| C23 | C25 | C26 | C20 | 0.4° | 0.5° |
| C25 | C23 | C22 | H10 | 179.8° | 180.0° |
| C23 | C25 | C26 | H12 | 179.6° | 180.0° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | C26 | 0.8° | 0.3° |
| C22 | C21 | C20 | C18 | 179.5° | 179.9° |
| N15 | C11 | C10 | C16 | 149.7° | 0.0° |
| N15 | C11 | C10 | C09 | 28.7° | 179.8° |
| N15 | C11 | N12 | H6 | 179.5° | 180.0° |
| C11 | C10 | C16 | C09 | 178.4° | 179.8° |
| C11 | C10 | C16 | C17 | 179.6° | 180.0° |
| C11 | C10 | C09 | C08 | 179.1° | 179.7° |
| C11 | C10 | C09 | H5 | 0.9° | 0.2° |
| C10 | C11 | N12 | H6 | 0.7° | 0.3° |
| C11 | C10 | C16 | H7 | 0.4° | 0.2° |
| C25 | C26 | C20 | C21 | 0.7° | 0.5° |
| C25 | C26 | C20 | H12 | 180.0° | 179.5° |
| C25 | C26 | C20 | C18 | 179.5° | 179.8° |
| C21 | C20 | C26 | C18 | 178.7° | 179.7° |
| C21 | C20 | C18 | C06 | 58.1° | 145.0° |
| C21 | C20 | C18 | N19 | 122.1° | 34.7° |
| C20 | C21 | C22 | H10 | 179.5° | 180.0° |
| C21 | C20 | C26 | H12 | 179.3° | 180.0° |
| C10 | C16 | C17 | H7 | 180.0° | 179.8° |
| C16 | C10 | C09 | C08 | 0.8° | 0.1° |
| C10 | C16 | C17 | C07 | 0.2° | 0.5° |
| C16 | C10 | C09 | H5 | 179.3° | 180.0° |
| C10 | C16 | C17 | H8 | 179.8° | 180.0° |
| C09 | C10 | C16 | C17 | 1.2° | 0.2° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.7° | 0.1° |
| C10 | C09 | C08 | H4 | 179.4° | 180.0° |
| C09 | C10 | C16 | H7 | 178.8° | 180.0° |
| C16 | C17 | C07 | H8 | 180.0° | 179.6° |
| C16 | C17 | C07 | C08 | 1.3° | 0.5° |
| C16 | C17 | C07 | C06 | 178.0° | 179.8° |
| C09 | C08 | C07 | C17 | 1.7° | 0.2° |
| C09 | C08 | C07 | H4 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 178.3° | 180.0° |
| C26 | C20 | C18 | C06 | 123.2° | 35.3° |
| C26 | C20 | C18 | N19 | 56.6° | 145.0° |
| C26 | C20 | C21 | H9 | 179.2° | 179.8° |
| C20 | C26 | C25 | H11 | 179.6° | 179.7° |
| C20 | C18 | C06 | C07 | 0.3° | 0.0° |
| C20 | C18 | C06 | N19 | 179.7° | 179.6° |
| C20 | C18 | C06 | C05 | 179.7° | 180.0° |
| C20 | C18 | N19 | C02 | 179.8° | 179.7° |
| C18 | C20 | C21 | H9 | 0.5° | 0.1° |
| C18 | C20 | C26 | H12 | 0.6° | 0.3° |
| C17 | C07 | C08 | C06 | 176.7° | 179.8° |
| C17 | C07 | C06 | C18 | 102.7° | 50.3° |
| C17 | C07 | C06 | C05 | 76.7° | 129.8° |
| C17 | C07 | C08 | H4 | 178.4° | 179.8° |
| C07 | C17 | C16 | H7 | 179.8° | 179.8° |
| C08 | C07 | C06 | C18 | 80.5° | 130.0° |
| C08 | C07 | C06 | C05 | 100.0° | 50.0° |
| C07 | C08 | C09 | H5 | 179.3° | 180.0° |
| C08 | C07 | C17 | H8 | 178.7° | 180.0° |
| C07 | C06 | C18 | C05 | 179.4° | 180.0° |
| C07 | C06 | C18 | N19 | 179.9° | 179.7° |
| C07 | C06 | C05 | C03 | 179.9° | 180.0° |
| C07 | C06 | C05 | H3 | 0.1° | 0.0° |
| C06 | C07 | C08 | H4 | 1.7° | 0.0° |
| C06 | C07 | C17 | H8 | 2.0° | 0.2° |
| C06 | C18 | N19 | C02 | 0.5° | 0.6° |
| C18 | C06 | C05 | C03 | 0.6° | 0.1° |
| C18 | C06 | C05 | H3 | 179.4° | 180.0° |
| N19 | C18 | C06 | C05 | 0.5° | 0.3° |
| C18 | N19 | C02 | C03 | 0.5° | 0.6° |
| C18 | N19 | C02 | O01 | 179.9° | 179.7° |
| C06 | C05 | C03 | H3 | 180.0° | 180.0° |
| C06 | C05 | C03 | C02 | 0.7° | 0.1° |
| C06 | C05 | C03 | O04 | 179.8° | 180.0° |
| N19 | C02 | C03 | C05 | 0.6° | 0.3° |
| N19 | C02 | C03 | O01 | 179.4° | 179.6° |
| N19 | C02 | C03 | O04 | 179.9° | 179.7° |
| N19 | C02 | O01 | H13 | 0.0° | 90.3° |
| C05 | C03 | C02 | O04 | 179.5° | 180.0° |
| C05 | C03 | C02 | O01 | 180.0° | 180.0° |
| C05 | C03 | O04 | H2 | 180.0° | 90.0° |
| C02 | C03 | O04 | H2 | 0.5° | 90.0° |
| C02 | C03 | C05 | H3 | 179.3° | 180.0° |
| C03 | C02 | O01 | H13 | 179.4° | 90.1° |
| O01 | C02 | C03 | O04 | 0.5° | 0.1° |
| O04 | C03 | C05 | H3 | 0.2° | 0.0° |
| H4 | C08 | C09 | H5 | 0.7° | 0.0° |
| H7 | C16 | C17 | H8 | 0.2° | 0.2° |
| H9 | C21 | C22 | H10 | 0.5° | 0.0° |
| H11 | C25 | C26 | H12 | 0.4° | 0.2° |
