XHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | N15 | sing | 1.40Å | 1.30Å | Aromatic |
| N14 | C13 | sing | 1.35Å | 1.33Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.51Å | |
| C11 | C10 | doub | 1.34Å | 1.35Å | |
| C10 | C04 | sing | 1.47Å | 1.51Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | BR08 | sing | 1.89Å | 1.91Å | |
| C06 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | BR09 | sing | 1.89Å | 1.91Å | |
| C01 | O07 | sing | 1.36Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | N14 | C13 | 111.1° | 108.4° |
| N14 | N15 | C16 | 110.4° | 108.9° |
| N15 | N14 | H11 | 124.5° | 125.8° |
| N14 | C13 | C18 | 126.5° | 126.3° |
| N14 | C13 | C12 | 107.0° | 107.4° |
| C13 | N14 | H11 | 124.5° | 125.8° |
| N15 | C16 | C17 | 126.3° | 126.0° |
| N15 | C16 | C12 | 107.4° | 108.1° |
| C18 | C13 | C12 | 126.5° | 126.3° |
| C13 | C18 | H8 | 109.5° | 109.5° |
| C13 | C18 | H9 | 109.5° | 109.5° |
| C13 | C18 | H10 | 109.5° | 109.5° |
| C13 | C12 | C16 | 104.2° | 107.2° |
| C13 | C12 | C11 | 127.9° | 126.4° |
| C17 | C16 | C12 | 126.3° | 125.9° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C12 | C11 | 127.9° | 126.4° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C11 | C10 | C04 | 120.1° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C10 | C04 | C05 | 120.1° | 120.1° |
| C10 | C04 | C03 | 119.9° | 120.1° |
| C04 | C10 | H1 | 119.9° | 120.0° |
| C05 | C04 | C03 | 120.0° | 119.8° |
| C04 | C05 | C06 | 120.0° | 119.9° |
| C04 | C05 | H6 | 120.0° | 120.1° |
| C04 | C03 | C02 | 120.0° | 119.9° |
| C04 | C03 | H5 | 120.0° | 120.0° |
| C05 | C06 | BR08 | 120.0° | 119.9° |
| C05 | C06 | C01 | 120.0° | 120.1° |
| C06 | C05 | H6 | 120.0° | 120.0° |
| C03 | C02 | C01 | 120.0° | 120.1° |
| C03 | C02 | BR09 | 120.0° | 120.0° |
| C02 | C03 | H5 | 120.0° | 120.1° |
| BR08 | C06 | C01 | 120.0° | 119.9° |
| C06 | C01 | C02 | 120.0° | 120.2° |
| C06 | C01 | O07 | 120.0° | 119.9° |
| C01 | C02 | BR09 | 120.0° | 119.9° |
| C02 | C01 | O07 | 120.0° | 119.9° |
| C01 | O07 | H12 | 109.5° | 114.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | N14 | C13 | H11 | 180.0° | 179.6° |
| N15 | N14 | C13 | C18 | 180.0° | 179.8° |
| N15 | N14 | C13 | C12 | 0.0° | 0.4° |
| N14 | N15 | C16 | C17 | 180.0° | 179.7° |
| N14 | N15 | C16 | C12 | 0.0° | 0.2° |
| C13 | N14 | N15 | C16 | 0.0° | 0.4° |
| N14 | C13 | C18 | C12 | 180.0° | 179.8° |
| N14 | C13 | C12 | C16 | 0.0° | 0.2° |
| N14 | C13 | C12 | C11 | 180.0° | 179.8° |
| N14 | C13 | C18 | H8 | 90.0° | 89.7° |
| N14 | C13 | C18 | H9 | 150.0° | 30.3° |
| N14 | C13 | C18 | H10 | 30.0° | 150.3° |
| N15 | C16 | C12 | C13 | 0.0° | 0.0° |
| N15 | C16 | C17 | C12 | 179.9° | 180.0° |
| N15 | C16 | C12 | C11 | 180.0° | 180.0° |
| N15 | C16 | C17 | H2 | 0.0° | 90.0° |
| N15 | C16 | C17 | H3 | 120.0° | 30.0° |
| N15 | C16 | C17 | H4 | 120.0° | 149.9° |
| C16 | N15 | N14 | H11 | 180.0° | 180.0° |
| C18 | C13 | C12 | C16 | 180.0° | 180.0° |
| C18 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C18 | H8 | H9 | 120.0° | 120.0° |
| C13 | C18 | H8 | H10 | 120.0° | 120.0° |
| C13 | C18 | H9 | H10 | 120.0° | 120.0° |
| C18 | C13 | N14 | H11 | 0.0° | 0.2° |
| C13 | C12 | C16 | C17 | 180.0° | 180.0° |
| C13 | C12 | C16 | C11 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 139.4° | 130.0° |
| C13 | C12 | C11 | H7 | 40.6° | 50.0° |
| C12 | C13 | C18 | H8 | 90.0° | 90.0° |
| C12 | C13 | C18 | H9 | 30.0° | 150.0° |
| C12 | C13 | C18 | H10 | 150.0° | 29.9° |
| C12 | C13 | N14 | H11 | 180.0° | 180.0° |
| C17 | C16 | C12 | C11 | 0.1° | 0.0° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H4 | 120.0° | 120.1° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C12 | C11 | C10 | 40.5° | 49.9° |
| C12 | C16 | C17 | H2 | 179.9° | 90.0° |
| C12 | C16 | C17 | H3 | 60.1° | 150.0° |
| C12 | C16 | C17 | H4 | 59.9° | 30.0° |
| C16 | C12 | C11 | H7 | 139.5° | 130.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C04 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 0.0° | 0.2° |
| C11 | C10 | C04 | H1 | 180.0° | 179.8° |
| C11 | C10 | C04 | C05 | 2.7° | 179.8° |
| C11 | C10 | C04 | C03 | 177.2° | 0.3° |
| C10 | C04 | C05 | C03 | 179.9° | 180.0° |
| C10 | C04 | C05 | C06 | 180.0° | 179.7° |
| C10 | C04 | C03 | C02 | 180.0° | 180.0° |
| C10 | C04 | C03 | H5 | 0.0° | 0.0° |
| C10 | C04 | C05 | H6 | 0.0° | 0.0° |
| C04 | C10 | C11 | H7 | 0.1° | 0.1° |
| C04 | C05 | C06 | H6 | 180.0° | 179.7° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | BR08 | 179.9° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C05 | C04 | C10 | H1 | 177.3° | 0.0° |
| C05 | C04 | C03 | H5 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | BR09 | 180.0° | 180.0° |
| C03 | C04 | C10 | H1 | 2.7° | 180.0° |
| C03 | C04 | C05 | H6 | 179.9° | 180.0° |
| C05 | C06 | BR08 | C01 | 179.9° | 179.4° |
| C05 | C06 | C01 | C02 | 0.1° | 0.6° |
| C05 | C06 | C01 | O07 | 180.0° | 179.7° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | BR09 | 179.9° | 180.0° |
| C03 | C02 | C01 | O07 | 180.0° | 179.9° |
| BR08 | C06 | C01 | C02 | 179.9° | 180.0° |
| BR08 | C06 | C01 | O07 | 0.0° | 0.3° |
| BR08 | C06 | C05 | H6 | 0.1° | 0.3° |
| C06 | C01 | C02 | O07 | 179.9° | 179.8° |
| C06 | C01 | C02 | BR09 | 180.0° | 179.7° |
| C01 | C06 | C05 | H6 | 179.9° | 179.7° |
| C06 | C01 | O07 | H12 | 180.0° | 90.2° |
| C01 | C02 | C03 | H5 | 179.9° | 180.0° |
| C02 | C01 | O07 | H12 | 0.1° | 90.0° |
| BR09 | C02 | C01 | O07 | 0.1° | 0.0° |
| BR09 | C02 | C03 | H5 | 0.0° | 0.0° |
| H1 | C10 | C11 | H7 | 180.0° | 179.7° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H8 | C18 | H9 | H10 | 120.0° | 120.0° |
