XZT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C11 | sing | 1.35Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.45Å | |
| C14 | F15 | sing | 1.35Å | 1.37Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| N07 | C02 | sing | 1.34Å | 1.47Å | |
| N07 | C05 | sing | 1.34Å | 1.47Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C05 | O06 | doub | 1.21Å | 1.19Å | |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | sing | 1.54Å | 1.50Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C11 | C10 | 119.8° | 120.0° |
| F12 | C11 | C13 | 119.9° | 119.9° |
| C11 | C10 | C09 | 119.7° | 120.1° |
| C10 | C11 | C13 | 120.4° | 120.1° |
| C11 | C10 | H1 | 120.2° | 120.0° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | H1 | 120.1° | 119.9° |
| C10 | C09 | H7 | 120.1° | 120.0° |
| C11 | C13 | C14 | 120.0° | 120.0° |
| C11 | C13 | H2 | 120.0° | 120.0° |
| C09 | C08 | C14 | 120.4° | 119.9° |
| C09 | C08 | N07 | 119.4° | 120.1° |
| C08 | C09 | H7 | 120.1° | 120.0° |
| C13 | C14 | C08 | 119.6° | 119.9° |
| C13 | C14 | F15 | 120.2° | 120.0° |
| C14 | C13 | H2 | 120.0° | 120.0° |
| C14 | C08 | N07 | 120.1° | 120.0° |
| C08 | C14 | F15 | 120.2° | 120.1° |
| C08 | N07 | C02 | 125.6° | 122.8° |
| C08 | N07 | C05 | 125.5° | 122.8° |
| O01 | C02 | N07 | 125.6° | 125.4° |
| O01 | C02 | C03 | 126.2° | 125.4° |
| C02 | N07 | C05 | 109.0° | 114.4° |
| N07 | C02 | C03 | 108.2° | 109.2° |
| N07 | C05 | O06 | 126.2° | 125.3° |
| N07 | C05 | C04 | 107.7° | 109.2° |
| C02 | C03 | C04 | 106.5° | 103.5° |
| C02 | C03 | H3 | 110.2° | 110.6° |
| C02 | C03 | H4 | 110.2° | 110.6° |
| O06 | C05 | C04 | 126.1° | 125.5° |
| C05 | C04 | C03 | 106.5° | 103.6° |
| C05 | C04 | H5 | 110.2° | 110.6° |
| C05 | C04 | H6 | 110.2° | 110.7° |
| C04 | C03 | H3 | 110.2° | 110.7° |
| C04 | C03 | H4 | 110.2° | 110.6° |
| C03 | C04 | H5 | 110.2° | 110.6° |
| C03 | C04 | H6 | 110.2° | 110.6° |
| H3 | C03 | H4 | 109.5° | 110.7° |
| H5 | C04 | H6 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C11 | C10 | C13 | 179.9° | 179.9° |
| F12 | C11 | C10 | C09 | 179.9° | 180.0° |
| F12 | C11 | C13 | C14 | 179.9° | 179.9° |
| F12 | C11 | C10 | H1 | 0.1° | 0.3° |
| F12 | C11 | C13 | H2 | 0.1° | 0.1° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C13 | C14 | 0.1° | 0.0° |
| C10 | C11 | C13 | H2 | 180.0° | 180.0° |
| C11 | C10 | C09 | H7 | 179.9° | 180.0° |
| C09 | C10 | C11 | C13 | 0.0° | 0.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | C14 | 0.1° | 0.0° |
| C10 | C09 | C08 | N07 | 179.8° | 180.0° |
| C11 | C13 | C14 | H2 | 180.0° | 180.0° |
| C11 | C13 | C14 | C08 | 0.0° | 0.0° |
| C11 | C13 | C14 | F15 | 180.0° | 179.9° |
| C13 | C11 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C14 | C13 | 0.1° | 0.0° |
| C09 | C08 | C14 | N07 | 179.7° | 180.0° |
| C09 | C08 | C14 | F15 | 179.9° | 179.9° |
| C09 | C08 | N07 | C02 | 60.5° | 90.0° |
| C09 | C08 | N07 | C05 | 118.9° | 90.0° |
| C08 | C09 | C10 | H1 | 179.9° | 179.7° |
| C13 | C14 | C08 | F15 | 180.0° | 179.9° |
| C13 | C14 | C08 | N07 | 179.8° | 180.0° |
| C14 | C08 | N07 | C02 | 119.8° | 90.0° |
| C14 | C08 | N07 | C05 | 60.7° | 90.0° |
| C08 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C08 | C09 | H7 | 179.9° | 180.0° |
| N07 | C08 | C14 | F15 | 0.2° | 0.1° |
| C08 | N07 | C02 | O01 | 0.6° | 0.3° |
| C08 | N07 | C02 | C05 | 179.5° | 180.0° |
| C08 | N07 | C02 | C03 | 179.7° | 180.0° |
| C08 | N07 | C05 | O06 | 9.9° | 0.0° |
| C08 | N07 | C05 | C04 | 170.5° | 180.0° |
| N07 | C08 | C09 | H7 | 0.2° | 0.0° |
| F15 | C14 | C13 | H2 | 0.0° | 0.0° |
| O01 | C02 | N07 | C03 | 179.7° | 179.8° |
| O01 | C02 | N07 | C05 | 179.9° | 179.7° |
| O01 | C02 | C03 | C04 | 170.9° | 179.7° |
| O01 | C02 | C03 | H3 | 51.4° | 61.7° |
| O01 | C02 | C03 | H4 | 69.5° | 61.2° |
| C02 | N07 | C05 | O06 | 170.6° | 180.0° |
| C02 | N07 | C05 | C04 | 9.0° | 0.0° |
| N07 | C02 | C03 | C04 | 9.3° | 0.0° |
| N07 | C02 | C03 | H3 | 128.9° | 118.5° |
| N07 | C02 | C03 | H4 | 110.2° | 118.5° |
| C05 | N07 | C02 | C03 | 0.2° | 0.0° |
| N07 | C05 | O06 | C04 | 179.5° | 180.0° |
| N07 | C05 | C04 | C03 | 14.7° | 0.0° |
| N07 | C05 | C04 | H5 | 134.2° | 118.6° |
| N07 | C05 | C04 | H6 | 104.8° | 118.6° |
| C02 | C03 | C04 | C05 | 14.6° | 0.0° |
| C02 | C03 | C04 | H3 | 119.5° | 118.5° |
| C02 | C03 | C04 | H4 | 119.5° | 118.5° |
| C02 | C03 | H3 | H4 | 121.4° | 122.9° |
| C02 | C03 | C04 | H5 | 134.1° | 118.6° |
| C02 | C03 | C04 | H6 | 104.9° | 118.7° |
| O06 | C05 | C04 | C03 | 164.9° | 180.0° |
| O06 | C05 | C04 | H5 | 45.4° | 61.5° |
| O06 | C05 | C04 | H6 | 75.6° | 61.4° |
| C05 | C04 | C03 | H5 | 119.5° | 118.5° |
| C05 | C04 | C03 | H6 | 119.5° | 118.7° |
| C05 | C04 | C03 | H3 | 134.1° | 118.5° |
| C05 | C04 | C03 | H4 | 105.0° | 118.5° |
| C05 | C04 | H5 | H6 | 121.4° | 123.0° |
| C04 | C03 | H3 | H4 | 121.4° | 123.0° |
| C03 | C04 | H5 | H6 | 121.4° | 122.8° |
| H1 | C10 | C09 | H7 | 0.1° | 0.2° |
| H3 | C03 | C04 | H5 | 106.4° | 0.1° |
| H3 | C03 | C04 | H6 | 14.6° | 122.8° |
| H4 | C03 | C04 | H5 | 14.5° | 123.0° |
| H4 | C03 | C04 | H6 | 135.5° | 0.2° |
