XBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.40Å | 1.33Å | |
| F2 | C | sing | 1.40Å | 1.33Å | |
| N | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C | F1 | sing | 1.40Å | 1.34Å | |
| C17 | C16 | sing | 1.53Å | 1.48Å | |
| C17 | C15 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.52Å | |
| C14 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.38Å | |
| N2 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | C7 | sing | 1.31Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| C6 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | F2 | 106.2° | 109.5° |
| F | C | C1 | 112.4° | 109.4° |
| F | C | F1 | 106.8° | 109.5° |
| F2 | C | C1 | 112.1° | 109.5° |
| F2 | C | F1 | 106.7° | 109.5° |
| C2 | N | C1 | 117.0° | 121.9° |
| N | C2 | C3 | 123.8° | 120.8° |
| N | C2 | H | 118.1° | 119.6° |
| N | C1 | C | 115.4° | 119.6° |
| N | C1 | C18 | 124.0° | 120.8° |
| C1 | C | F1 | 112.2° | 109.5° |
| C | C1 | C18 | 120.6° | 119.6° |
| C16 | C17 | C15 | 60.5° | 60.0° |
| C17 | C16 | C15 | 60.5° | 60.0° |
| C17 | C16 | H12 | 119.9° | 117.5° |
| C17 | C16 | H11 | 119.9° | 117.5° |
| C16 | C17 | H13 | 119.9° | 117.5° |
| C16 | C17 | H14 | 119.9° | 117.5° |
| C17 | C15 | C16 | 59.1° | 60.0° |
| C17 | C15 | C12 | 121.4° | 117.5° |
| C17 | C15 | H10 | 114.7° | 117.5° |
| C15 | C17 | H13 | 119.9° | 117.5° |
| C15 | C17 | H14 | 119.9° | 117.6° |
| C2 | C3 | C4 | 118.4° | 119.1° |
| C3 | C2 | H | 118.1° | 119.6° |
| C2 | C3 | H1 | 120.8° | 120.5° |
| C1 | C18 | C4 | 118.2° | 119.1° |
| C1 | C18 | H15 | 120.9° | 120.4° |
| C16 | C15 | C12 | 121.5° | 117.5° |
| C16 | C15 | H10 | 114.7° | 117.5° |
| C15 | C16 | H12 | 119.9° | 117.5° |
| C15 | C16 | H11 | 119.9° | 117.5° |
| C14 | C13 | C12 | 121.0° | 120.1° |
| C13 | C14 | C9 | 120.5° | 119.9° |
| C14 | C13 | H8 | 119.5° | 119.9° |
| C13 | C14 | H9 | 119.8° | 120.1° |
| C13 | C12 | C15 | 122.4° | 119.8° |
| C13 | C12 | C11 | 118.2° | 120.3° |
| C12 | C13 | H8 | 119.5° | 119.9° |
| C15 | C12 | C11 | 119.4° | 119.9° |
| C12 | C15 | H10 | 114.5° | 115.5° |
| C14 | C9 | C8 | 122.5° | 120.2° |
| C14 | C9 | C10 | 118.5° | 119.7° |
| C9 | C14 | H9 | 119.7° | 120.0° |
| C3 | C4 | C18 | 118.8° | 118.2° |
| C3 | C4 | N1 | 120.2° | 120.9° |
| C4 | C3 | H1 | 120.8° | 120.4° |
| C18 | C4 | N1 | 121.0° | 120.9° |
| C4 | C18 | H15 | 120.9° | 120.5° |
| C12 | C11 | C10 | 121.1° | 120.2° |
| C12 | C11 | H7 | 119.5° | 119.9° |
| C4 | N1 | C5 | 121.0° | 120.0° |
| C4 | N1 | H2 | 106.5° | 120.0° |
| C8 | N2 | C7 | 107.7° | 117.1° |
| N2 | C8 | C9 | 122.2° | 125.5° |
| N2 | C8 | S | 115.8° | 109.0° |
| N2 | C7 | C6 | 118.9° | 115.8° |
| N2 | C7 | H5 | 120.6° | 122.2° |
| C8 | C9 | C10 | 118.7° | 120.1° |
| C9 | C8 | S | 122.0° | 125.5° |
| C9 | C10 | C11 | 120.7° | 119.8° |
| C9 | C10 | H6 | 119.7° | 120.1° |
| C8 | S | C6 | 89.7° | 89.8° |
| C7 | C6 | S | 108.1° | 108.2° |
| C7 | C6 | C5 | 129.0° | 125.9° |
| C6 | C7 | H5 | 120.6° | 122.0° |
| C11 | C10 | H6 | 119.7° | 120.1° |
| C10 | C11 | H7 | 119.5° | 119.9° |
| N1 | C5 | C6 | 109.3° | 109.5° |
| N1 | C5 | H3 | 109.5° | 109.4° |
| N1 | C5 | H4 | 109.5° | 109.4° |
| C5 | N1 | H2 | 106.5° | 120.0° |
| S | C6 | C5 | 122.9° | 125.9° |
| C6 | C5 | H3 | 109.5° | 109.5° |
| C6 | C5 | H4 | 109.5° | 109.5° |
| H12 | C16 | H11 | 109.5° | 115.6° |
| H13 | C17 | H14 | 109.4° | 115.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | F2 | C1 | 123.1° | 120.0° |
| F | C | F2 | F1 | 113.7° | 120.0° |
| F | C | C1 | N | 85.6° | 115.1° |
| F | C | C1 | F1 | 120.4° | 120.0° |
| F | C | C1 | C18 | 95.6° | 65.0° |
| F2 | C | C1 | N | 34.0° | 124.9° |
| F2 | C | C1 | F1 | 120.0° | 120.0° |
| F2 | C | C1 | C18 | 144.8° | 55.0° |
| C2 | N | C1 | C | 178.7° | 180.0° |
| N | C2 | C3 | H | 180.0° | 179.9° |
| C2 | N | C1 | C18 | 0.1° | 0.1° |
| N | C2 | C3 | C4 | 0.0° | 0.1° |
| N | C2 | C3 | H1 | 180.0° | 179.9° |
| N | C1 | C | C18 | 178.8° | 179.9° |
| N | C1 | C | F1 | 154.0° | 5.0° |
| C1 | N | C2 | C3 | 0.3° | 0.1° |
| N | C1 | C18 | C4 | 0.8° | 0.1° |
| N | C1 | C18 | H15 | 179.2° | 180.0° |
| C1 | N | C2 | H | 179.7° | 180.0° |
| C | C1 | C18 | C4 | 177.9° | 180.0° |
| C | C1 | C18 | H15 | 2.0° | 0.1° |
| F1 | C | C1 | C18 | 24.8° | 175.0° |
| C16 | C17 | C15 | H13 | 109.6° | 107.5° |
| C16 | C17 | C15 | H14 | 109.6° | 107.4° |
| C17 | C16 | C15 | H12 | 109.6° | 107.5° |
| C17 | C16 | C15 | H11 | 109.6° | 107.5° |
| C16 | C17 | C15 | C12 | 110.3° | 107.5° |
| C16 | C17 | C15 | H10 | 105.1° | 107.5° |
| C17 | C16 | H12 | H11 | 144.5° | 145.7° |
| C16 | C17 | H13 | H14 | 144.5° | 145.6° |
| C17 | C15 | C12 | C13 | 39.3° | 8.8° |
| C17 | C15 | C12 | H10 | 144.6° | 145.6° |
| C17 | C15 | C12 | C11 | 139.1° | 171.3° |
| C15 | C17 | H13 | H14 | 144.5° | 145.8° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C18 | 0.7° | 0.0° |
| C2 | C3 | C4 | N1 | 176.8° | 180.0° |
| C1 | C18 | C4 | C3 | 1.1° | 0.0° |
| C1 | C18 | C4 | H15 | 180.0° | 180.0° |
| C1 | C18 | C4 | N1 | 176.4° | 180.0° |
| C16 | C15 | C12 | C13 | 31.2° | 59.8° |
| C16 | C15 | C12 | H10 | 144.8° | 145.7° |
| C16 | C15 | C12 | C11 | 150.4° | 120.1° |
| C15 | C16 | H12 | H11 | 144.5° | 145.7° |
| C14 | C13 | C12 | H8 | 180.0° | 179.8° |
| C14 | C13 | C12 | C15 | 176.9° | 180.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 1.5° | 0.1° |
| C13 | C14 | C9 | C8 | 172.5° | 180.0° |
| C13 | C14 | C9 | C10 | 2.0° | 0.5° |
| C13 | C12 | C15 | C11 | 178.4° | 179.9° |
| C12 | C13 | C14 | C9 | 0.1° | 0.2° |
| C13 | C12 | C11 | C10 | 1.3° | 0.1° |
| C13 | C12 | C11 | H7 | 178.7° | 180.0° |
| C12 | C13 | C14 | H9 | 179.9° | 179.9° |
| C13 | C12 | C15 | H10 | 176.1° | 154.5° |
| C15 | C12 | C11 | C10 | 177.1° | 180.0° |
| C15 | C12 | C11 | H7 | 2.9° | 0.0° |
| C15 | C12 | C13 | H8 | 3.1° | 0.2° |
| C12 | C15 | C16 | H12 | 140.3° | 0.0° |
| C12 | C15 | C16 | H11 | 0.6° | 145.0° |
| C12 | C15 | C17 | H13 | 0.7° | 145.0° |
| C12 | C15 | C17 | H14 | 140.1° | 0.1° |
| C14 | C9 | C8 | N2 | 19.9° | 0.0° |
| C14 | C9 | C8 | C10 | 174.5° | 179.5° |
| C14 | C9 | C8 | S | 159.7° | 180.0° |
| C14 | C9 | C10 | C11 | 2.2° | 0.5° |
| C14 | C9 | C10 | H6 | 177.7° | 179.7° |
| C9 | C14 | C13 | H8 | 179.9° | 180.0° |
| C3 | C4 | C18 | N1 | 177.4° | 180.0° |
| C3 | C4 | N1 | C5 | 2.3° | 0.0° |
| C3 | C4 | C18 | H15 | 179.0° | 180.0° |
| C4 | C3 | C2 | H | 180.0° | 179.9° |
| C3 | C4 | N1 | H2 | 123.8° | 180.0° |
| C18 | C4 | N1 | C5 | 175.1° | 180.0° |
| C18 | C4 | C3 | H1 | 179.3° | 180.0° |
| C18 | C4 | N1 | H2 | 53.5° | 0.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.2° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H8 | 178.5° | 179.7° |
| C11 | C12 | C15 | H10 | 5.6° | 25.6° |
| C4 | N1 | C5 | H2 | 121.6° | 180.0° |
| C4 | N1 | C5 | C6 | 83.2° | 180.0° |
| N1 | C4 | C18 | H15 | 3.6° | 0.0° |
| N1 | C4 | C3 | H1 | 3.2° | 0.0° |
| C4 | N1 | C5 | H3 | 36.8° | 60.0° |
| C4 | N1 | C5 | H4 | 156.8° | 60.0° |
| N2 | C8 | C9 | S | 179.6° | 180.0° |
| N2 | C8 | C9 | C10 | 165.6° | 179.5° |
| C8 | N2 | C7 | C6 | 0.2° | 0.0° |
| N2 | C8 | S | C6 | 0.2° | 0.0° |
| C8 | N2 | C7 | H5 | 179.7° | 180.0° |
| C7 | N2 | C8 | C9 | 179.6° | 180.0° |
| C7 | N2 | C8 | S | 0.0° | 0.0° |
| N2 | C7 | C6 | H5 | 180.0° | 180.0° |
| N2 | C7 | C6 | S | 0.4° | 0.0° |
| N2 | C7 | C6 | C5 | 176.4° | 179.7° |
| C8 | C9 | C10 | C11 | 172.5° | 180.0° |
| C9 | C8 | S | C6 | 179.4° | 180.0° |
| C8 | C9 | C10 | H6 | 7.6° | 0.2° |
| C8 | C9 | C14 | H9 | 7.5° | 0.3° |
| C10 | C9 | C8 | S | 14.8° | 0.6° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C9 | C10 | C11 | H7 | 179.4° | 179.7° |
| C10 | C9 | C14 | H9 | 178.0° | 179.8° |
| C8 | S | C6 | C7 | 0.3° | 0.0° |
| C8 | S | C6 | C5 | 176.7° | 179.7° |
| C7 | C6 | C5 | N1 | 118.1° | 90.3° |
| C7 | C6 | S | C5 | 177.0° | 179.7° |
| C7 | C6 | C5 | H3 | 1.8° | 149.7° |
| C7 | C6 | C5 | H4 | 121.9° | 29.7° |
| N1 | C5 | C6 | S | 58.3° | 90.0° |
| N1 | C5 | C6 | H3 | 120.0° | 119.9° |
| N1 | C5 | C6 | H4 | 120.0° | 120.0° |
| N1 | C5 | H3 | H4 | 120.0° | 119.9° |
| S | C6 | C5 | H3 | 178.2° | 29.9° |
| S | C6 | C5 | H4 | 61.7° | 150.0° |
| S | C6 | C7 | H5 | 179.6° | 179.9° |
| C6 | C5 | H3 | H4 | 120.1° | 120.1° |
| C5 | C6 | C7 | H5 | 3.6° | 0.3° |
| C6 | C5 | N1 | H2 | 155.2° | 0.0° |
| H6 | C10 | C11 | H7 | 0.6° | 0.1° |
| H8 | C13 | C14 | H9 | 0.1° | 0.3° |
| H10 | C15 | C16 | H12 | 4.4° | 145.0° |
| H10 | C15 | C16 | H11 | 145.3° | 0.0° |
| H10 | C15 | C17 | H13 | 145.3° | 0.0° |
| H10 | C15 | C17 | H14 | 4.5° | 145.0° |
| H12 | C16 | C17 | H13 | 140.8° | 145.0° |
| H12 | C16 | C17 | H14 | 0.0° | 0.1° |
| H11 | C16 | C17 | H13 | 0.0° | 0.0° |
| H11 | C16 | C17 | H14 | 140.8° | 145.0° |
| H | C2 | C3 | H1 | 0.0° | 0.0° |
| H3 | C5 | N1 | H2 | 84.8° | 120.0° |
| H4 | C5 | N1 | H2 | 35.2° | 120.1° |
