BX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | sing | 1.40Å | 1.38Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| N1 | S1 | sing | 1.66Å | 1.61Å | |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C14 | C13 | 120.0° | 120.0° |
| N2 | C14 | C15 | 120.0° | 120.0° |
| C14 | N2 | H11 | 109.5° | 120.1° |
| C14 | N2 | H12 | 109.5° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.2° |
| C14 | C13 | H9 | 120.0° | 119.9° |
| C14 | C15 | C10 | 120.0° | 119.8° |
| C14 | C15 | H10 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C13 | C12 | H8 | 120.0° | 119.9° |
| C12 | C13 | H9 | 120.0° | 119.9° |
| C15 | C10 | C11 | 120.0° | 119.8° |
| C15 | C10 | C7 | 120.0° | 120.1° |
| C10 | C15 | H10 | 120.0° | 120.1° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H7 | 120.0° | 120.0° |
| C11 | C12 | H8 | 120.0° | 119.9° |
| C11 | C10 | C7 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C10 | C7 | C8 | 120.0° | 120.1° |
| C10 | C7 | C6 | 120.0° | 120.1° |
| C8 | C7 | C6 | 120.0° | 119.8° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | H5 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.8° |
| C7 | C6 | H4 | 120.0° | 120.1° |
| C8 | C9 | C4 | 120.0° | 120.1° |
| C9 | C8 | H5 | 120.0° | 120.1° |
| C8 | C9 | H6 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C9 | C4 | C5 | 120.0° | 120.2° |
| C9 | C4 | S1 | 120.1° | 119.9° |
| C4 | C9 | H6 | 120.0° | 120.0° |
| C5 | C4 | S1 | 120.0° | 119.9° |
| C4 | C5 | H3 | 120.0° | 119.9° |
| C4 | S1 | N1 | 107.5° | 107.2° |
| C4 | S1 | O3 | 107.5° | 106.4° |
| C4 | S1 | O2 | 107.6° | 106.4° |
| N1 | S1 | O3 | 107.4° | 106.4° |
| N1 | S1 | O2 | 107.4° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| O3 | S1 | O2 | 118.9° | 123.1° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H11 | N2 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | C13 | C15 | 180.0° | 179.7° |
| N2 | C14 | C13 | C12 | 180.0° | 180.0° |
| N2 | C14 | C15 | C10 | 179.9° | 179.8° |
| N2 | C14 | C13 | H9 | 0.1° | 0.1° |
| N2 | C14 | C15 | H10 | 0.1° | 0.3° |
| C14 | N2 | H11 | H12 | 120.0° | 179.9° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.1° | 0.6° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 179.9° | 180.0° |
| C13 | C14 | N2 | H11 | 180.0° | 0.1° |
| C13 | C14 | N2 | H12 | 60.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C15 | C10 | H10 | 180.0° | 179.5° |
| C14 | C15 | C10 | C11 | 0.1° | 0.6° |
| C14 | C15 | C10 | C7 | 180.0° | 179.7° |
| C15 | C14 | C13 | H9 | 180.0° | 179.8° |
| C15 | C14 | N2 | H11 | 0.0° | 179.8° |
| C15 | C14 | N2 | H12 | 120.0° | 0.3° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C15 | C10 | C11 | C7 | 179.9° | 179.7° |
| C15 | C10 | C7 | C8 | 135.0° | 179.7° |
| C15 | C10 | C7 | C6 | 44.9° | 0.0° |
| C15 | C10 | C11 | H7 | 180.0° | 179.8° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C7 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C10 | C7 | C8 | 45.1° | 0.0° |
| C11 | C10 | C7 | C6 | 135.0° | 179.7° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C15 | H10 | 179.9° | 180.0° |
| C10 | C7 | C8 | C6 | 179.9° | 179.7° |
| C10 | C7 | C8 | C9 | 179.9° | 180.0° |
| C10 | C7 | C6 | C5 | 180.0° | 179.7° |
| C10 | C7 | C6 | H4 | 0.0° | 0.2° |
| C10 | C7 | C8 | H5 | 0.1° | 0.2° |
| C7 | C10 | C11 | H7 | 0.1° | 0.1° |
| C7 | C10 | C15 | H10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H5 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | C4 | 0.0° | 0.5° |
| C8 | C7 | C6 | H4 | 179.9° | 179.9° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C7 | C6 | C5 | H3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C8 | C9 | C4 | H6 | 180.0° | 179.5° |
| C8 | C9 | C4 | C5 | 0.0° | 0.6° |
| C8 | C9 | C4 | S1 | 180.0° | 179.8° |
| C6 | C5 | C4 | C9 | 0.0° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | S1 | 180.0° | 180.0° |
| C9 | C4 | C5 | S1 | 180.0° | 179.7° |
| C9 | C4 | S1 | N1 | 135.4° | 90.3° |
| C9 | C4 | S1 | O3 | 20.1° | 23.2° |
| C9 | C4 | S1 | O2 | 109.1° | 156.1° |
| C9 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C9 | C8 | H5 | 180.0° | 179.7° |
| C5 | C4 | S1 | N1 | 44.6° | 90.0° |
| C5 | C4 | S1 | O3 | 159.9° | 156.5° |
| C5 | C4 | S1 | O2 | 70.9° | 23.5° |
| C4 | C5 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C9 | H6 | 179.9° | 180.0° |
| C4 | S1 | N1 | O3 | 115.5° | 113.5° |
| C4 | S1 | N1 | O2 | 115.5° | 113.6° |
| C4 | S1 | O3 | O2 | 122.4° | 123.0° |
| C4 | S1 | N1 | H1 | 180.0° | 120.0° |
| C4 | S1 | N1 | H2 | 60.0° | 60.0° |
| S1 | C4 | C5 | H3 | 0.0° | 0.1° |
| S1 | C4 | C9 | H6 | 0.1° | 0.3° |
| N1 | S1 | O3 | O2 | 122.1° | 122.9° |
| S1 | N1 | H1 | H2 | 120.0° | 180.0° |
| O3 | S1 | N1 | H1 | 64.5° | 126.4° |
| O3 | S1 | N1 | H2 | 55.5° | 53.6° |
| O2 | S1 | N1 | H1 | 64.5° | 6.4° |
| O2 | S1 | N1 | H2 | 175.5° | 173.5° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.2° |
| H7 | C11 | C12 | H8 | 0.0° | 0.0° |
| H8 | C12 | C13 | H9 | 0.0° | 0.1° |
