8TZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | C11 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C12 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C13 | sing | 1.53Å | 1.60Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C3 | C2 | F1 | 119.9° | 120.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H2 | 120.1° | 120.0° |
| F1 | C2 | C1 | 120.0° | 120.1° |
| C4 | C5 | C9 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C11 | N1 | C10 | 107.7° | 107.3° |
| N1 | C11 | C12 | 108.1° | 106.8° |
| C11 | N1 | H10 | 126.1° | 126.4° |
| N1 | C11 | H11 | 126.0° | 126.6° |
| N1 | C10 | C9 | 125.8° | 125.7° |
| N1 | C10 | N2 | 108.2° | 108.7° |
| C10 | N1 | H10 | 126.1° | 126.4° |
| C11 | C12 | N2 | 108.1° | 108.0° |
| C12 | C11 | H11 | 126.0° | 126.6° |
| C11 | C12 | H12 | 125.9° | 126.0° |
| O1 | C9 | C5 | 109.9° | 109.5° |
| O1 | C9 | C10 | 109.1° | 109.5° |
| O1 | C9 | H8 | 110.4° | 109.5° |
| C9 | O1 | H9 | 109.5° | 113.9° |
| C9 | C5 | C6 | 120.2° | 120.0° |
| C5 | C9 | C10 | 109.4° | 109.5° |
| C5 | C9 | H8 | 109.2° | 109.4° |
| C5 | C6 | C1 | 120.0° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C1 | C6 | C7 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.1° |
| C9 | C10 | N2 | 125.9° | 125.6° |
| C10 | C9 | H8 | 108.8° | 109.5° |
| C10 | N2 | C12 | 107.9° | 109.3° |
| C6 | C7 | C8 | 109.6° | 109.4° |
| C6 | C7 | H4 | 109.5° | 109.4° |
| C6 | C7 | H5 | 109.4° | 109.4° |
| N2 | C12 | H12 | 125.9° | 126.0° |
| C7 | C8 | C13 | 109.2° | 109.4° |
| C8 | C7 | H4 | 109.4° | 109.5° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C13 | C8 | H6 | 109.5° | 109.5° |
| C13 | C8 | H7 | 109.6° | 109.4° |
| C8 | C13 | H14 | 109.5° | 109.5° |
| C8 | C13 | H15 | 109.5° | 109.4° |
| C8 | C13 | H16 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | F1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C9 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C2 | F1 | C1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| F1 | C2 | C1 | C6 | 179.8° | 180.0° |
| F1 | C2 | C1 | H1 | 0.2° | 0.3° |
| F1 | C2 | C3 | H2 | 0.0° | 0.0° |
| C4 | C5 | C9 | O1 | 94.6° | 25.0° |
| C4 | C5 | C9 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C9 | C10 | 25.2° | 95.0° |
| C4 | C5 | C6 | C7 | 180.0° | 179.7° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C9 | H8 | 144.1° | 145.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C7 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C11 | N1 | C10 | H10 | 180.0° | 179.9° |
| N1 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | N1 | C10 | C9 | 179.9° | 180.0° |
| C11 | N1 | C10 | N2 | 0.1° | 0.3° |
| N1 | C11 | C12 | N2 | 0.1° | 0.3° |
| N1 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | N1 | C11 | C12 | 0.1° | 0.0° |
| N1 | C10 | C9 | O1 | 17.2° | 5.3° |
| N1 | C10 | C9 | C5 | 103.1° | 125.3° |
| N1 | C10 | C9 | N2 | 180.0° | 179.6° |
| N1 | C10 | N2 | C12 | 0.1° | 0.5° |
| N1 | C10 | C9 | H8 | 137.7° | 114.7° |
| C10 | N1 | C11 | H11 | 179.9° | 179.9° |
| C11 | C12 | N2 | C10 | 0.0° | 0.5° |
| C11 | C12 | N2 | H12 | 180.0° | 179.7° |
| C12 | C11 | N1 | H10 | 179.9° | 179.9° |
| O1 | C9 | C5 | C10 | 119.8° | 120.0° |
| O1 | C9 | C5 | H8 | 121.2° | 119.9° |
| O1 | C9 | C5 | C6 | 85.7° | 155.0° |
| O1 | C9 | C10 | H8 | 120.6° | 120.0° |
| O1 | C9 | C10 | N2 | 162.8° | 175.1° |
| C9 | C5 | C6 | C1 | 180.0° | 180.0° |
| C5 | C9 | C10 | H8 | 119.2° | 120.0° |
| C5 | C9 | C10 | N2 | 76.9° | 55.1° |
| C9 | C5 | C6 | C7 | 0.3° | 0.3° |
| C9 | C5 | C4 | H3 | 0.1° | 0.0° |
| C5 | C9 | O1 | H9 | 180.0° | 60.0° |
| C5 | C6 | C1 | C7 | 179.7° | 179.7° |
| C6 | C5 | C9 | C10 | 154.5° | 85.0° |
| C5 | C6 | C7 | C8 | 124.0° | 84.7° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 116.0° | 155.3° |
| C5 | C6 | C7 | H5 | 3.9° | 35.3° |
| C6 | C5 | C9 | H8 | 35.5° | 35.0° |
| C1 | C6 | C7 | C8 | 55.7° | 95.0° |
| C1 | C6 | C7 | H4 | 64.3° | 25.0° |
| C1 | C6 | C7 | H5 | 175.7° | 145.0° |
| C9 | C10 | N2 | C12 | 179.9° | 179.8° |
| C10 | C9 | O1 | H9 | 60.1° | 60.0° |
| C9 | C10 | N1 | H10 | 0.1° | 0.1° |
| N2 | C10 | C9 | H8 | 42.2° | 64.9° |
| N2 | C10 | N1 | H10 | 179.9° | 179.8° |
| C10 | N2 | C12 | H12 | 180.0° | 179.8° |
| C6 | C7 | C8 | H4 | 120.0° | 120.0° |
| C6 | C7 | C8 | H5 | 120.0° | 119.9° |
| C6 | C7 | C8 | C13 | 176.6° | 180.0° |
| C7 | C6 | C1 | H1 | 0.1° | 0.0° |
| C6 | C7 | H4 | H5 | 119.9° | 120.0° |
| C6 | C7 | C8 | H6 | 56.6° | 60.0° |
| C6 | C7 | C8 | H7 | 63.5° | 60.1° |
| N2 | C12 | C11 | H11 | 180.0° | 179.8° |
| C7 | C8 | C13 | H6 | 120.0° | 120.0° |
| C7 | C8 | C13 | H7 | 120.0° | 119.9° |
| C8 | C7 | H4 | H5 | 120.0° | 120.1° |
| C7 | C8 | H6 | H7 | 120.1° | 120.0° |
| C7 | C8 | C13 | H14 | 180.0° | 59.9° |
| C7 | C8 | C13 | H15 | 60.0° | 60.0° |
| C7 | C8 | C13 | H16 | 60.0° | 180.0° |
| C13 | C8 | C7 | H4 | 63.4° | 60.0° |
| C13 | C8 | C7 | H5 | 56.6° | 60.1° |
| C13 | C8 | H6 | H7 | 120.1° | 120.0° |
| C8 | C13 | H14 | H15 | 120.0° | 119.9° |
| C8 | C13 | H14 | H16 | 120.0° | 120.0° |
| C8 | C13 | H15 | H16 | 120.0° | 120.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.1° |
| H4 | C7 | C8 | H6 | 176.6° | 180.0° |
| H4 | C7 | C8 | H7 | 56.6° | 59.9° |
| H5 | C7 | C8 | H6 | 63.4° | 59.9° |
| H5 | C7 | C8 | H7 | 176.6° | 180.0° |
| H6 | C8 | C13 | H14 | 60.0° | 180.0° |
| H6 | C8 | C13 | H15 | 180.0° | 60.1° |
| H6 | C8 | C13 | H16 | 60.0° | 60.0° |
| H7 | C8 | C13 | H14 | 60.1° | 60.0° |
| H7 | C8 | C13 | H15 | 60.0° | 179.9° |
| H7 | C8 | C13 | H16 | 180.0° | 60.0° |
| H8 | C9 | O1 | H9 | 59.5° | 180.0° |
| H10 | N1 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
