XOB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.38Å | |
| C5 | O7 | sing | 1.36Å | 1.38Å | |
| O10 | C9 | sing | 1.43Å | 1.44Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | sing | 1.40Å | 1.37Å | |
| N12 | C21 | sing | 1.34Å | 1.37Å | |
| C14 | C13 | sing | 1.39Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.22Å | |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.34Å | 1.38Å | |
| C15 | S16 | sing | 1.70Å | 1.72Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.74Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.39Å | |
| N20 | C18 | sing | 1.35Å | 1.37Å | |
| N20 | O23 | sing | 1.42Å | 1.38Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| O23 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.1° | 120.1° |
| C2 | C1 | C6 | 120.3° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C1 | C6 | C5 | 119.9° | 120.1° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H4 | 120.1° | 119.9° |
| C3 | C4 | C5 | 120.3° | 119.8° |
| C3 | C4 | O10 | 117.4° | 119.4° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.7° | 119.8° |
| C6 | C5 | O7 | 118.7° | 119.4° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C5 | C4 | O10 | 122.2° | 120.8° |
| C4 | C5 | O7 | 121.6° | 120.8° |
| C4 | O10 | C9 | 114.5° | 116.7° |
| C5 | O7 | C8 | 113.3° | 116.7° |
| O10 | C9 | C8 | 109.1° | 108.3° |
| O10 | C9 | C11 | 105.7° | 109.7° |
| O10 | C9 | H7 | 110.1° | 109.7° |
| O7 | C8 | C9 | 110.8° | 108.2° |
| O7 | C8 | H5 | 109.1° | 109.7° |
| O7 | C8 | H6 | 109.1° | 109.7° |
| C8 | C9 | C11 | 113.9° | 109.7° |
| C9 | C8 | H5 | 109.1° | 109.7° |
| C9 | C8 | H6 | 109.2° | 109.7° |
| C8 | C9 | H7 | 109.1° | 109.7° |
| C9 | C11 | N12 | 115.6° | 109.5° |
| C11 | C9 | H7 | 108.8° | 109.7° |
| C9 | C11 | H8 | 107.9° | 109.5° |
| C9 | C11 | H9 | 107.9° | 109.5° |
| C11 | N12 | C13 | 122.3° | 119.7° |
| C11 | N12 | C21 | 118.2° | 119.7° |
| N12 | C11 | H8 | 107.9° | 109.4° |
| N12 | C11 | H9 | 108.0° | 109.4° |
| C13 | N12 | C21 | 119.4° | 120.6° |
| N12 | C13 | C14 | 128.5° | 129.8° |
| N12 | C13 | C17 | 120.7° | 118.1° |
| N12 | C21 | O22 | 119.6° | 119.2° |
| N12 | C21 | N20 | 119.2° | 121.7° |
| C13 | C14 | C15 | 111.9° | 115.6° |
| C14 | C13 | C17 | 110.8° | 112.1° |
| C13 | C14 | H10 | 124.0° | 122.2° |
| C14 | C15 | S16 | 113.8° | 111.3° |
| C15 | C14 | H10 | 124.1° | 122.2° |
| C14 | C15 | H11 | 123.1° | 124.4° |
| O22 | C21 | N20 | 121.2° | 119.2° |
| C13 | C17 | S16 | 112.4° | 109.3° |
| C13 | C17 | C18 | 120.3° | 119.3° |
| C21 | N20 | C18 | 123.2° | 120.8° |
| C21 | N20 | O23 | 117.6° | 119.6° |
| C15 | S16 | C17 | 91.1° | 91.8° |
| S16 | C15 | H11 | 123.1° | 124.3° |
| S16 | C17 | C18 | 127.3° | 131.4° |
| C17 | C18 | N20 | 117.1° | 119.6° |
| C17 | C18 | O19 | 123.7° | 120.2° |
| C18 | N20 | O23 | 119.2° | 119.6° |
| N20 | C18 | O19 | 119.1° | 120.2° |
| N20 | O23 | H12 | 109.5° | 114.0° |
| H5 | C8 | H6 | 109.5° | 109.7° |
| H8 | C11 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | C6 | H4 | 179.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.2° |
| C2 | C3 | C4 | O10 | 179.9° | 179.6° |
| C3 | C2 | C1 | H1 | 179.6° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 1.9° | 0.1° |
| C1 | C6 | C5 | O7 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 2.2° | 0.2° |
| C3 | C4 | C5 | O10 | 178.5° | 179.8° |
| C3 | C4 | C5 | O7 | 179.7° | 179.8° |
| C3 | C4 | O10 | C9 | 164.8° | 163.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C6 | C5 | C4 | O7 | 178.1° | 180.0° |
| C6 | C5 | C4 | O10 | 179.3° | 179.6° |
| C6 | C5 | O7 | C8 | 164.6° | 162.7° |
| C5 | C6 | C1 | H1 | 179.0° | 179.7° |
| C5 | C4 | O10 | C9 | 16.6° | 17.3° |
| C4 | C5 | O7 | C8 | 17.3° | 17.4° |
| C5 | C4 | C3 | H3 | 178.5° | 179.9° |
| C4 | C5 | C6 | H4 | 178.1° | 179.8° |
| O10 | C4 | C5 | O7 | 1.2° | 0.5° |
| C4 | O10 | C9 | C8 | 45.1° | 46.2° |
| C4 | O10 | C9 | C11 | 167.9° | 165.9° |
| O10 | C4 | C3 | H3 | 0.1° | 0.3° |
| C4 | O10 | C9 | H7 | 74.7° | 73.5° |
| C5 | O7 | C8 | C9 | 46.6° | 46.3° |
| O7 | C5 | C6 | H4 | 0.1° | 0.2° |
| C5 | O7 | C8 | H5 | 166.8° | 165.9° |
| C5 | O7 | C8 | H6 | 73.6° | 73.4° |
| O10 | C9 | C8 | O7 | 61.2° | 59.7° |
| O10 | C9 | C8 | C11 | 117.9° | 119.7° |
| O10 | C9 | C8 | H7 | 120.4° | 119.7° |
| O10 | C9 | C11 | H7 | 118.3° | 120.6° |
| O10 | C9 | C11 | N12 | 175.0° | 66.2° |
| O10 | C9 | C8 | H5 | 178.6° | 179.4° |
| O10 | C9 | C8 | H6 | 59.0° | 60.0° |
| O10 | C9 | C11 | H8 | 64.1° | 173.8° |
| O10 | C9 | C11 | H9 | 54.1° | 53.8° |
| O7 | C8 | C9 | H5 | 120.2° | 119.7° |
| O7 | C8 | C9 | H6 | 120.2° | 119.7° |
| O7 | C8 | C9 | C11 | 179.1° | 179.4° |
| O7 | C8 | H5 | H6 | 119.4° | 120.6° |
| O7 | C8 | C9 | H7 | 59.1° | 60.0° |
| C8 | C9 | C11 | H7 | 122.0° | 120.5° |
| C8 | C9 | C11 | N12 | 65.2° | 175.0° |
| C9 | C8 | H5 | H6 | 119.4° | 120.6° |
| C8 | C9 | C11 | H8 | 55.7° | 55.0° |
| C8 | C9 | C11 | H9 | 173.9° | 65.1° |
| C9 | C11 | N12 | H8 | 120.9° | 120.0° |
| C9 | C11 | N12 | H9 | 120.9° | 120.0° |
| C9 | C11 | N12 | C13 | 80.8° | 90.0° |
| C9 | C11 | N12 | C21 | 100.4° | 90.2° |
| C11 | C9 | C8 | H5 | 60.7° | 60.9° |
| C11 | C9 | C8 | H6 | 58.9° | 59.8° |
| C9 | C11 | H8 | H9 | 117.2° | 120.0° |
| C11 | N12 | C13 | C21 | 178.8° | 179.7° |
| C11 | N12 | C13 | C14 | 1.3° | 0.0° |
| C11 | N12 | C21 | O22 | 0.8° | 0.1° |
| C11 | N12 | C13 | C17 | 179.1° | 180.0° |
| C11 | N12 | C21 | N20 | 179.0° | 179.6° |
| N12 | C11 | C9 | H7 | 56.7° | 54.5° |
| N12 | C11 | H8 | H9 | 117.2° | 120.0° |
| N12 | C13 | C14 | C17 | 179.6° | 180.0° |
| N12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | N12 | C21 | O22 | 179.6° | 179.7° |
| C13 | N12 | C21 | N20 | 0.2° | 0.7° |
| N12 | C13 | C17 | S16 | 179.7° | 180.0° |
| N12 | C13 | C17 | C18 | 0.3° | 0.0° |
| C13 | N12 | C11 | H8 | 158.3° | 30.0° |
| C13 | N12 | C11 | H9 | 40.1° | 150.0° |
| N12 | C13 | C14 | H10 | 0.2° | 0.1° |
| C21 | N12 | C13 | C14 | 179.9° | 179.7° |
| N12 | C21 | O22 | N20 | 179.8° | 179.7° |
| C21 | N12 | C13 | C17 | 0.3° | 0.3° |
| N12 | C21 | N20 | C18 | 0.1° | 0.7° |
| N12 | C21 | N20 | O23 | 179.8° | 179.7° |
| C21 | N12 | C11 | H8 | 20.5° | 149.7° |
| C21 | N12 | C11 | H9 | 138.7° | 29.7° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | S16 | 0.3° | 0.1° |
| C14 | C13 | C17 | S16 | 0.1° | 0.0° |
| C14 | C13 | C17 | C18 | 179.9° | 180.0° |
| C13 | C14 | C15 | H11 | 179.8° | 180.0° |
| C15 | C14 | C13 | C17 | 0.3° | 0.0° |
| C14 | C15 | S16 | H11 | 180.0° | 179.9° |
| C14 | C15 | S16 | C17 | 0.2° | 0.1° |
| O22 | C21 | N20 | C18 | 179.9° | 179.6° |
| O22 | C21 | N20 | O23 | 0.3° | 0.0° |
| C13 | C17 | S16 | C15 | 0.0° | 0.0° |
| C13 | C17 | S16 | C18 | 180.0° | 180.0° |
| C13 | C17 | C18 | N20 | 0.0° | 0.0° |
| C13 | C17 | C18 | O19 | 179.8° | 180.0° |
| C17 | C13 | C14 | H10 | 179.7° | 179.9° |
| C21 | N20 | C18 | C17 | 0.2° | 0.4° |
| C21 | N20 | C18 | O23 | 179.8° | 179.6° |
| C21 | N20 | C18 | O19 | 179.9° | 179.6° |
| C21 | N20 | O23 | H12 | 179.9° | 179.6° |
| C15 | S16 | C17 | C18 | 180.0° | 180.0° |
| S16 | C15 | C14 | H10 | 179.7° | 179.9° |
| S16 | C17 | C18 | N20 | 180.0° | 180.0° |
| S16 | C17 | C18 | O19 | 0.2° | 0.0° |
| C17 | S16 | C15 | H11 | 179.9° | 180.0° |
| C17 | C18 | N20 | O19 | 179.8° | 180.0° |
| C17 | C18 | N20 | O23 | 179.9° | 180.0° |
| C18 | N20 | O23 | H12 | 0.1° | 0.0° |
| O23 | N20 | C18 | O19 | 0.3° | 0.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.2° |
| H1 | C1 | C6 | H4 | 1.0° | 0.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.1° |
| H5 | C8 | C9 | H7 | 61.1° | 59.7° |
| H6 | C8 | C9 | H7 | 179.3° | 179.7° |
| H7 | C9 | C11 | H8 | 177.7° | 65.5° |
| H7 | C9 | C11 | H9 | 64.2° | 174.4° |
| H10 | C14 | C15 | H11 | 0.2° | 0.1° |
