TWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.40Å | 1.37Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C8 | F | sing | 1.35Å | 1.35Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | C6 | 121.1° | 120.0° |
| N1 | C7 | C8 | 121.8° | 120.0° |
| C7 | N1 | H1 | 109.5° | 120.0° |
| C7 | N1 | H2 | 109.5° | 120.0° |
| C7 | C6 | C5 | 121.3° | 120.0° |
| C6 | C7 | C8 | 117.1° | 120.0° |
| C7 | C6 | H4 | 119.4° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | H4 | 119.4° | 120.0° |
| C7 | C8 | F | 117.6° | 120.0° |
| C7 | C8 | C9 | 123.2° | 119.9° |
| C5 | C4 | C9 | 120.7° | 120.1° |
| C5 | C4 | O1 | 117.9° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| O | C2 | N | 121.9° | 120.0° |
| O | C2 | C3 | 119.1° | 120.0° |
| F | C8 | C9 | 119.2° | 120.1° |
| C8 | C9 | C4 | 118.1° | 120.0° |
| C8 | C9 | H13 | 120.9° | 120.0° |
| C1 | N | C2 | 121.6° | 120.0° |
| C1 | N | C | 114.2° | 120.0° |
| N | C1 | H8 | 109.5° | 109.4° |
| N | C1 | H9 | 109.5° | 109.4° |
| N | C1 | H10 | 109.5° | 109.5° |
| C9 | C4 | O1 | 121.3° | 120.0° |
| C4 | C9 | H13 | 120.9° | 120.0° |
| C4 | O1 | C3 | 115.8° | 117.0° |
| N | C2 | C3 | 119.0° | 120.0° |
| C2 | N | C | 124.1° | 120.0° |
| C2 | C3 | O1 | 111.3° | 109.5° |
| C2 | C3 | H11 | 109.0° | 109.5° |
| C2 | C3 | H12 | 109.0° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.5° | 109.5° |
| O1 | C3 | H11 | 109.0° | 109.4° |
| O1 | C3 | H12 | 109.0° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.1° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | C6 | C8 | 179.0° | 179.9° |
| N1 | C7 | C6 | C5 | 178.5° | 180.0° |
| N1 | C7 | C8 | F | 2.9° | 0.0° |
| N1 | C7 | C8 | C9 | 178.1° | 180.0° |
| C7 | N1 | H1 | H2 | 120.0° | 179.6° |
| N1 | C7 | C6 | H4 | 1.5° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | F | 178.1° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C6 | C7 | N1 | H1 | 180.0° | 0.1° |
| C6 | C7 | N1 | H2 | 60.0° | 179.7° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.5° | 0.0° |
| C6 | C5 | C4 | O1 | 177.8° | 179.8° |
| C7 | C8 | F | C9 | 179.1° | 180.0° |
| C7 | C8 | C9 | C4 | 0.5° | 0.0° |
| C8 | C7 | N1 | H1 | 1.0° | 180.0° |
| C8 | C7 | N1 | H2 | 121.0° | 0.4° |
| C8 | C7 | C6 | H4 | 179.5° | 180.0° |
| C7 | C8 | C9 | H13 | 179.5° | 179.7° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C5 | C4 | C9 | O1 | 178.3° | 179.8° |
| C5 | C4 | O1 | C3 | 96.0° | 0.2° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C4 | C9 | H13 | 179.8° | 179.7° |
| O | C2 | N | C1 | 1.2° | 180.0° |
| O | C2 | N | C3 | 178.8° | 180.0° |
| O | C2 | N | C | 179.2° | 0.0° |
| O | C2 | C3 | O1 | 106.3° | 0.1° |
| O | C2 | C3 | H11 | 13.9° | 120.0° |
| O | C2 | C3 | H12 | 133.4° | 120.0° |
| F | C8 | C9 | C4 | 178.5° | 180.0° |
| F | C8 | C9 | H13 | 1.5° | 0.3° |
| C8 | C9 | C4 | H13 | 180.0° | 179.7° |
| C8 | C9 | C4 | O1 | 178.1° | 179.8° |
| C1 | N | C2 | C | 179.7° | 180.0° |
| C1 | N | C2 | C3 | 177.7° | 0.0° |
| C1 | N | C | H5 | 180.0° | 90.0° |
| C1 | N | C | H6 | 60.0° | 150.0° |
| C1 | N | C | H7 | 60.0° | 30.0° |
| N | C1 | H8 | H9 | 120.0° | 119.9° |
| N | C1 | H8 | H10 | 120.0° | 120.0° |
| N | C1 | H9 | H10 | 120.0° | 120.0° |
| C9 | C4 | O1 | C3 | 82.3° | 180.0° |
| C9 | C4 | C5 | H3 | 179.5° | 179.9° |
| C4 | O1 | C3 | C2 | 97.0° | 180.0° |
| O1 | C4 | C5 | H3 | 2.2° | 0.3° |
| C4 | O1 | C3 | H11 | 23.3° | 60.0° |
| C4 | O1 | C3 | H12 | 142.8° | 59.9° |
| O1 | C4 | C9 | H13 | 1.9° | 0.1° |
| N | C2 | C3 | O1 | 74.8° | 180.0° |
| C2 | N | C | H5 | 0.3° | 90.0° |
| C2 | N | C | H6 | 119.7° | 30.0° |
| C2 | N | C | H7 | 120.3° | 150.0° |
| C2 | N | C1 | H8 | 180.0° | 180.0° |
| C2 | N | C1 | H9 | 60.0° | 60.1° |
| C2 | N | C1 | H10 | 60.0° | 60.0° |
| N | C2 | C3 | H11 | 164.9° | 60.0° |
| N | C2 | C3 | H12 | 45.4° | 59.9° |
| C3 | C2 | N | C | 2.0° | 180.0° |
| C2 | C3 | O1 | H11 | 120.3° | 120.0° |
| C2 | C3 | O1 | H12 | 120.3° | 120.1° |
| C2 | C3 | H11 | H12 | 119.2° | 120.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| C | N | C1 | H8 | 0.3° | 0.1° |
| C | N | C1 | H9 | 119.7° | 120.0° |
| C | N | C1 | H10 | 120.3° | 120.0° |
| O1 | C3 | H11 | H12 | 119.1° | 120.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
