XF0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C09 | sing | 1.47Å | 1.44Å | |
| N08 | C07 | sing | 1.35Å | 1.48Å | |
| C06 | O05 | sing | 1.43Å | 1.36Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| O05 | C04 | sing | 1.36Å | 1.40Å | |
| C09 | C10 | sing | 1.53Å | 1.61Å | |
| C03 | C04 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | O12 | doub | 1.21Å | 1.18Å | |
| C01 | C02 | sing | 1.51Å | 1.59Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C04 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.96Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N08 | C07 | 119.9° | 120.0° |
| N08 | C09 | C10 | 109.7° | 109.5° |
| C09 | N08 | H10 | 120.1° | 120.0° |
| N08 | C09 | H11 | 109.4° | 109.4° |
| N08 | C09 | H12 | 109.4° | 109.5° |
| N08 | C07 | C06 | 119.7° | 120.0° |
| N08 | C07 | O12 | 119.9° | 120.1° |
| C07 | N08 | H10 | 120.0° | 120.1° |
| O05 | C06 | C07 | 109.2° | 109.5° |
| C06 | O05 | C04 | 113.3° | 117.0° |
| O05 | C06 | H8 | 109.5° | 109.5° |
| O05 | C06 | H9 | 109.6° | 109.5° |
| C06 | C07 | O12 | 120.3° | 120.0° |
| C07 | C06 | H8 | 109.5° | 109.4° |
| C07 | C06 | H9 | 109.6° | 109.5° |
| O05 | C04 | C03 | 119.9° | 120.1° |
| O05 | C04 | C13 | 119.8° | 120.0° |
| C09 | C10 | C11 | 111.9° | 109.5° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.4° |
| C10 | C09 | H11 | 109.4° | 109.4° |
| C10 | C09 | H12 | 109.4° | 109.5° |
| C04 | C03 | C02 | 119.8° | 120.0° |
| C03 | C04 | C13 | 120.2° | 119.9° |
| C04 | C03 | H7 | 120.1° | 120.0° |
| C03 | C02 | C01 | 120.2° | 120.0° |
| C03 | C02 | C15 | 120.1° | 120.0° |
| C02 | C03 | H7 | 120.1° | 120.0° |
| C01 | C02 | C15 | 119.7° | 120.0° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C04 | C13 | C14 | 120.0° | 120.0° |
| C04 | C13 | H3 | 120.0° | 120.0° |
| C02 | C15 | C14 | 120.2° | 120.1° |
| C02 | C15 | BR1 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C14 | C15 | BR1 | 120.1° | 119.9° |
| C15 | C14 | H16 | 120.2° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.4° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | N08 | C07 | H10 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 179.8° | 180.0° |
| N08 | C09 | C10 | H11 | 120.0° | 119.9° |
| N08 | C09 | C10 | H12 | 120.0° | 120.0° |
| C09 | N08 | C07 | O12 | 0.2° | 0.0° |
| N08 | C09 | C10 | C11 | 26.1° | 180.0° |
| N08 | C09 | C10 | H1 | 146.5° | 59.9° |
| N08 | C09 | C10 | H2 | 94.3° | 60.1° |
| N08 | C09 | H11 | H12 | 119.9° | 120.0° |
| N08 | C07 | C06 | O05 | 149.8° | 180.0° |
| N08 | C07 | C06 | O12 | 179.6° | 180.0° |
| C07 | N08 | C09 | C10 | 108.1° | 180.0° |
| N08 | C07 | C06 | H8 | 29.8° | 60.0° |
| N08 | C07 | C06 | H9 | 90.3° | 60.0° |
| C07 | N08 | C09 | H11 | 11.9° | 60.0° |
| C07 | N08 | C09 | H12 | 131.8° | 60.0° |
| O05 | C06 | C07 | H8 | 119.9° | 120.0° |
| O05 | C06 | C07 | H9 | 120.0° | 120.0° |
| C06 | O05 | C04 | C03 | 97.1° | 179.9° |
| O05 | C06 | C07 | O12 | 30.6° | 0.0° |
| C06 | O05 | C04 | C13 | 83.0° | 0.0° |
| O05 | C06 | H8 | H9 | 120.2° | 120.0° |
| C07 | C06 | O05 | C04 | 113.5° | 179.9° |
| C07 | C06 | H8 | H9 | 120.2° | 120.0° |
| C06 | C07 | N08 | H10 | 0.2° | 0.0° |
| O05 | C04 | C03 | C13 | 179.9° | 179.9° |
| O05 | C04 | C03 | C02 | 179.9° | 179.4° |
| O05 | C04 | C13 | C14 | 179.8° | 180.0° |
| O05 | C04 | C13 | H3 | 0.2° | 0.2° |
| O05 | C04 | C03 | H7 | 0.1° | 0.1° |
| C04 | O05 | C06 | H8 | 126.6° | 60.0° |
| C04 | O05 | C06 | H9 | 6.5° | 60.0° |
| C09 | C10 | C11 | H1 | 120.4° | 120.0° |
| C09 | C10 | C11 | H2 | 120.3° | 119.9° |
| C09 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C09 | N08 | H10 | 71.9° | 0.1° |
| C10 | C09 | H11 | H12 | 119.9° | 120.0° |
| C09 | C10 | C11 | H13 | 180.0° | 180.0° |
| C09 | C10 | C11 | H14 | 60.0° | 60.0° |
| C09 | C10 | C11 | H15 | 60.0° | 60.0° |
| C04 | C03 | C02 | H7 | 180.0° | 179.3° |
| C04 | C03 | C02 | C01 | 180.0° | 179.7° |
| C04 | C03 | C02 | C15 | 0.0° | 1.0° |
| C03 | C04 | C13 | C14 | 0.2° | 0.1° |
| C03 | C04 | C13 | H3 | 179.8° | 179.7° |
| C03 | C02 | C01 | C15 | 180.0° | 179.4° |
| C02 | C03 | C04 | C13 | 0.1° | 0.7° |
| C03 | C02 | C15 | C14 | 0.0° | 0.7° |
| C03 | C02 | C15 | BR1 | 180.0° | 179.4° |
| C03 | C02 | C01 | H4 | 90.0° | 90.6° |
| C03 | C02 | C01 | H5 | 150.0° | 29.4° |
| C03 | C02 | C01 | H6 | 30.0° | 149.4° |
| O12 | C07 | C06 | H8 | 150.6° | 120.0° |
| O12 | C07 | C06 | H9 | 89.3° | 120.0° |
| O12 | C07 | N08 | H10 | 179.8° | 180.0° |
| C01 | C02 | C15 | C14 | 180.0° | 180.0° |
| C01 | C02 | C15 | BR1 | 0.0° | 0.1° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 0.0° | 0.3° |
| C11 | C10 | H1 | H2 | 118.9° | 120.0° |
| C11 | C10 | C09 | H11 | 94.0° | 60.1° |
| C11 | C10 | C09 | H12 | 146.1° | 60.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C04 | C13 | C14 | H3 | 180.0° | 179.8° |
| C04 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C04 | C03 | H7 | 179.9° | 180.0° |
| C04 | C13 | C14 | H16 | 179.9° | 179.8° |
| C02 | C15 | C14 | C13 | 0.0° | 0.1° |
| C02 | C15 | C14 | BR1 | 180.0° | 179.9° |
| C15 | C02 | C01 | H4 | 90.0° | 90.1° |
| C15 | C02 | C01 | H5 | 30.0° | 150.0° |
| C15 | C02 | C01 | H6 | 150.0° | 30.0° |
| C15 | C02 | C03 | H7 | 180.0° | 179.7° |
| C02 | C15 | C14 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | BR1 | 180.0° | 180.0° |
| C15 | C14 | C13 | H3 | 179.8° | 180.0° |
| BR1 | C15 | C14 | H16 | 0.0° | 0.0° |
| H1 | C10 | C09 | H11 | 26.4° | 60.0° |
| H1 | C10 | C09 | H12 | 93.5° | 180.0° |
| H1 | C10 | C11 | H13 | 59.6° | 60.0° |
| H1 | C10 | C11 | H14 | 179.6° | 179.9° |
| H1 | C10 | C11 | H15 | 60.4° | 60.0° |
| H2 | C10 | C09 | H11 | 145.7° | NaN° |
| H2 | C10 | C09 | H12 | 25.7° | 60.0° |
| H2 | C10 | C11 | H13 | 59.6° | 60.1° |
| H2 | C10 | C11 | H14 | 60.3° | 59.9° |
| H2 | C10 | C11 | H15 | 179.7° | 180.0° |
| H3 | C13 | C14 | H16 | 0.1° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H10 | N08 | C09 | H11 | 168.1° | 120.0° |
| H10 | N08 | C09 | H12 | 48.2° | 120.0° |
| H13 | C11 | H14 | H15 | 119.9° | 120.0° |
