0XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C15 | sing | 1.38Å | 1.36Å | |
| C15 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| O18 | C16 | doub | 1.22Å | 1.22Å | |
| N13 | C8 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | C14 | sing | 1.47Å | 1.47Å | |
| C16 | N19 | sing | 1.35Å | 1.35Å | |
| C14 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N5 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.38Å | Aromatic |
| N5 | C3 | sing | 1.31Å | 1.36Å | Aromatic |
| F11 | C6 | sing | 1.40Å | 1.33Å | |
| C12 | C7 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | F9 | sing | 1.40Å | 1.32Å | |
| C6 | F10 | sing | 1.40Å | 1.34Å | |
| C4 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.93Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| N19 | H3 | sing | 0.97Å | 1.00Å | |
| N19 | H4 | sing | 0.97Å | 1.00Å | |
| N17 | H5 | sing | 0.97Å | 1.00Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C15 | N13 | 116.6° | 119.3° |
| N17 | C15 | C14 | 125.2° | 119.3° |
| C15 | N17 | H5 | 109.5° | 120.0° |
| C15 | N17 | H6 | 109.4° | 119.9° |
| N13 | C15 | C14 | 118.1° | 121.4° |
| C15 | N13 | C8 | 120.0° | 121.7° |
| C15 | C14 | C16 | 125.0° | 120.3° |
| C15 | C14 | C12 | 122.3° | 119.3° |
| O18 | C16 | C14 | 116.5° | 120.1° |
| O18 | C16 | N19 | 124.1° | 119.9° |
| N13 | C8 | N5 | 118.4° | 120.5° |
| N13 | C8 | C7 | 123.0° | 120.0° |
| C14 | C16 | N19 | 118.8° | 120.0° |
| C16 | C14 | C12 | 112.5° | 120.4° |
| C16 | N19 | H3 | 120.0° | 120.0° |
| C16 | N19 | H4 | 120.0° | 120.0° |
| C14 | C12 | C7 | 117.4° | 118.1° |
| C14 | C12 | H2 | 121.3° | 121.0° |
| N5 | C8 | C7 | 118.6° | 119.5° |
| C8 | N5 | C3 | 122.1° | 121.5° |
| C8 | C7 | C12 | 119.1° | 119.6° |
| C8 | C7 | C4 | 120.7° | 119.2° |
| N5 | C3 | C6 | 117.5° | 119.1° |
| N5 | C3 | C2 | 121.1° | 121.8° |
| F11 | C6 | C3 | 106.9° | 109.5° |
| F11 | C6 | F9 | 111.2° | 109.5° |
| F11 | C6 | F10 | 109.8° | 109.5° |
| C12 | C7 | C4 | 120.1° | 121.2° |
| C7 | C12 | H2 | 121.3° | 121.0° |
| C7 | C4 | C2 | 120.2° | 118.2° |
| C7 | C4 | H1 | 119.9° | 120.9° |
| C6 | C3 | C2 | 121.3° | 119.1° |
| C3 | C6 | F9 | 114.5° | 109.5° |
| C3 | C6 | F10 | 105.9° | 109.5° |
| C3 | C2 | C4 | 117.2° | 119.8° |
| C3 | C2 | BR1 | 119.3° | 120.1° |
| F9 | C6 | F10 | 108.4° | 109.4° |
| C4 | C2 | BR1 | 123.4° | 120.1° |
| C2 | C4 | H1 | 119.9° | 120.9° |
| H3 | N19 | H4 | 120.0° | 120.1° |
| H5 | N17 | H6 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C15 | N13 | C14 | 178.5° | 180.0° |
| N17 | C15 | N13 | C8 | 178.5° | 180.0° |
| N17 | C15 | C14 | C16 | 5.4° | 0.0° |
| N17 | C15 | C14 | C12 | 179.8° | 180.0° |
| C15 | N17 | H5 | H6 | 120.0° | 179.9° |
| N13 | C15 | C14 | C16 | 176.2° | 180.0° |
| N13 | C15 | C14 | C12 | 1.4° | 0.0° |
| C15 | N13 | C8 | N5 | 177.5° | 180.0° |
| C15 | N13 | C8 | C7 | 1.3° | 0.1° |
| N13 | C15 | N17 | H5 | 0.0° | 5.6° |
| N13 | C15 | N17 | H6 | 120.0° | 174.4° |
| C15 | C14 | C16 | O18 | 16.8° | 6.0° |
| C14 | C15 | N13 | C8 | 0.0° | 0.1° |
| C15 | C14 | C16 | C12 | 175.2° | 180.0° |
| C15 | C14 | C16 | N19 | 172.3° | 174.0° |
| C15 | C14 | C12 | C7 | 1.5° | 0.0° |
| C15 | C14 | C12 | H2 | 178.5° | 180.0° |
| C14 | C15 | N17 | H5 | 178.4° | 174.5° |
| C14 | C15 | N17 | H6 | 61.6° | 5.6° |
| O18 | C16 | C14 | N19 | 171.0° | 180.0° |
| O18 | C16 | C14 | C12 | 158.5° | 174.0° |
| O18 | C16 | N19 | H3 | 0.0° | 0.1° |
| O18 | C16 | N19 | H4 | 180.0° | 180.0° |
| N13 | C8 | N5 | C7 | 178.8° | 179.9° |
| N13 | C8 | N5 | C3 | 178.2° | 179.7° |
| N13 | C8 | C7 | C12 | 1.2° | 0.0° |
| N13 | C8 | C7 | C4 | 178.9° | 180.0° |
| C16 | C14 | C12 | C7 | 176.9° | 180.0° |
| C16 | C14 | C12 | H2 | 3.1° | 0.0° |
| C14 | C16 | N19 | H3 | 170.2° | 180.0° |
| C14 | C16 | N19 | H4 | 9.8° | 0.1° |
| N19 | C16 | C14 | C12 | 12.5° | 5.9° |
| C16 | N19 | H3 | H4 | 180.0° | 179.9° |
| C14 | C12 | C7 | C8 | 0.2° | 0.0° |
| C14 | C12 | C7 | H2 | 180.0° | 180.0° |
| C14 | C12 | C7 | C4 | 179.7° | 180.0° |
| N5 | C8 | C7 | C12 | 177.6° | 180.0° |
| N5 | C8 | C7 | C4 | 2.3° | 0.0° |
| C8 | N5 | C3 | C6 | 176.9° | 180.0° |
| C8 | N5 | C3 | C2 | 1.7° | 0.6° |
| C7 | C8 | N5 | C3 | 3.0° | 0.3° |
| C8 | C7 | C12 | C4 | 179.9° | 180.0° |
| C8 | C7 | C4 | C2 | 0.5° | 0.0° |
| C8 | C7 | C4 | H1 | 179.6° | 179.7° |
| C8 | C7 | C12 | H2 | 179.8° | 180.0° |
| N5 | C3 | C6 | F11 | 16.9° | 115.0° |
| N5 | C3 | C6 | C2 | 178.7° | 179.4° |
| N5 | C3 | C6 | F9 | 140.5° | 5.0° |
| N5 | C3 | C6 | F10 | 100.2° | 125.0° |
| N5 | C3 | C2 | C4 | 0.2° | 0.5° |
| N5 | C3 | C2 | BR1 | 177.3° | 179.4° |
| F11 | C6 | C3 | F9 | 123.6° | 120.0° |
| F11 | C6 | C3 | F10 | 117.1° | 120.0° |
| F11 | C6 | C3 | C2 | 164.5° | 65.6° |
| F11 | C6 | F9 | F10 | 120.8° | 120.0° |
| C12 | C7 | C4 | C2 | 179.4° | 180.0° |
| C12 | C7 | C4 | H1 | 0.6° | 0.3° |
| C7 | C4 | C2 | C3 | 0.7° | 0.2° |
| C7 | C4 | C2 | H1 | 180.0° | 179.7° |
| C7 | C4 | C2 | BR1 | 177.7° | 179.7° |
| C4 | C7 | C12 | H2 | 0.3° | 0.0° |
| C3 | C6 | F9 | F10 | 117.9° | 120.0° |
| C6 | C3 | C2 | C4 | 178.8° | 179.9° |
| C6 | C3 | C2 | BR1 | 4.1° | 0.0° |
| C2 | C3 | C6 | F9 | 40.9° | 174.4° |
| C2 | C3 | C6 | F10 | 78.5° | 54.4° |
| C3 | C2 | C4 | BR1 | 177.0° | 180.0° |
| C3 | C2 | C4 | H1 | 179.2° | 180.0° |
| BR1 | C2 | C4 | H1 | 2.2° | 0.0° |
