BUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.79Å | |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.80Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.39Å | |
| C10 | C9 | sing | 1.40Å | 1.38Å | |
| C11 | O2 | sing | 1.34Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.36Å | |
| O1 | C9 | sing | 1.35Å | 1.37Å | |
| O1 | C6 | sing | 1.34Å | 1.43Å | |
| C9 | C8 | doub | 1.40Å | 1.48Å | |
| O2 | C12 | sing | 1.35Å | 1.38Å | |
| N | C6 | sing | 1.37Å | 1.46Å | |
| C6 | N1 | doub | 1.31Å | 1.46Å | |
| C8 | C12 | sing | 1.41Å | 1.48Å | |
| C8 | C7 | sing | 1.47Å | 1.49Å | |
| C12 | O3 | doub | 1.22Å | 1.26Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 117.9° | 119.0° |
| CL1 | C11 | O2 | 119.7° | 119.0° |
| C | C5 | C4 | 119.3° | 120.1° |
| C5 | C | C1 | 120.2° | 120.1° |
| C | C5 | H3 | 120.3° | 120.0° |
| C5 | C | H10 | 119.9° | 119.9° |
| C5 | C4 | CL | 120.8° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.1° |
| C4 | C5 | H3 | 120.3° | 119.9° |
| C | C1 | C2 | 120.7° | 120.0° |
| C | C1 | H1 | 119.7° | 120.0° |
| C1 | C | H10 | 119.9° | 120.0° |
| CL | C4 | C3 | 119.3° | 120.0° |
| C4 | C3 | C2 | 121.4° | 119.9° |
| C4 | C3 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | 118.5° | 119.9° |
| C1 | C2 | N | 122.8° | 120.1° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C11 | C10 | C9 | 119.8° | 119.4° |
| C10 | C11 | O2 | 122.4° | 122.0° |
| C11 | C10 | H6 | 120.1° | 120.3° |
| C10 | C9 | O1 | 120.7° | 122.6° |
| C10 | C9 | C8 | 119.2° | 118.6° |
| C9 | C10 | H6 | 120.1° | 120.2° |
| C11 | O2 | C12 | 122.8° | 121.6° |
| C3 | C2 | N | 118.6° | 120.1° |
| C2 | C3 | H2 | 119.3° | 120.0° |
| C2 | N | C6 | 125.0° | 120.0° |
| C2 | N | H9 | 117.5° | 120.0° |
| C9 | O1 | C6 | 120.9° | 120.9° |
| O1 | C9 | C8 | 120.1° | 118.8° |
| O1 | C6 | N | 113.2° | 118.4° |
| O1 | C6 | N1 | 111.9° | 123.3° |
| C9 | C8 | C12 | 118.8° | 119.2° |
| C9 | C8 | C7 | 116.9° | 118.2° |
| O2 | C12 | C8 | 116.9° | 119.2° |
| O2 | C12 | O3 | 120.5° | 120.4° |
| N | C6 | N1 | 109.1° | 118.3° |
| C6 | N | H9 | 117.5° | 120.0° |
| C6 | N1 | C7 | 120.9° | 121.2° |
| C12 | C8 | C7 | 124.2° | 122.6° |
| C8 | C12 | O3 | 122.6° | 120.4° |
| C8 | C7 | N1 | 115.8° | 117.6° |
| C8 | C7 | O | 120.2° | 121.2° |
| N1 | C7 | O | 124.1° | 121.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | O2 | 179.7° | 179.9° |
| CL1 | C11 | C10 | C9 | 179.8° | 180.0° |
| CL1 | C11 | O2 | C12 | 179.9° | 180.0° |
| CL1 | C11 | C10 | H6 | 0.1° | 0.1° |
| C | C5 | C4 | H3 | 180.0° | 179.4° |
| C5 | C | C1 | H10 | 180.0° | 179.5° |
| C | C5 | C4 | CL | 179.8° | 179.7° |
| C | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C | C1 | C2 | 1.1° | 0.6° |
| C5 | C | C1 | H1 | 178.9° | 179.7° |
| C4 | C5 | C | C1 | 1.0° | 0.6° |
| C5 | C4 | CL | C3 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C4 | C5 | C | H10 | 179.0° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.3° | 0.3° |
| C | C1 | C2 | N | 178.6° | 179.8° |
| C1 | C | C5 | H3 | 179.0° | 180.0° |
| CL | C4 | C3 | C2 | 179.4° | 180.0° |
| CL | C4 | C3 | H2 | 0.6° | 0.0° |
| CL | C4 | C5 | H3 | 0.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | N | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 179.7° |
| C1 | C2 | C3 | N | 178.9° | 179.9° |
| C1 | C2 | N | C6 | 18.4° | 146.0° |
| C1 | C2 | C3 | H2 | 179.4° | 180.0° |
| C1 | C2 | N | H9 | 161.7° | 34.0° |
| C2 | C1 | C | H10 | 178.9° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | O1 | 179.6° | 180.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.1° |
| C10 | C11 | O2 | C12 | 0.4° | 0.1° |
| C9 | C10 | C11 | O2 | 0.5° | 0.1° |
| C10 | C9 | O1 | C8 | 178.7° | 179.9° |
| C10 | C9 | O1 | C6 | 170.5° | 180.0° |
| C10 | C9 | C8 | C12 | 1.3° | 0.1° |
| C10 | C9 | C8 | C7 | 179.2° | 180.0° |
| C11 | O2 | C12 | C8 | 0.7° | 0.1° |
| C11 | O2 | C12 | O3 | 179.7° | 180.0° |
| O2 | C11 | C10 | H6 | 179.5° | 180.0° |
| C3 | C2 | N | C6 | 162.8° | 34.1° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | C2 | N | H9 | 17.2° | 145.9° |
| C2 | N | C6 | O1 | 53.3° | 174.0° |
| C2 | N | C6 | H9 | 180.0° | 180.0° |
| C2 | N | C6 | N1 | 178.6° | 5.7° |
| N | C2 | C1 | H1 | 1.4° | 0.1° |
| N | C2 | C3 | H2 | 0.5° | 0.1° |
| C9 | O1 | C6 | N | 153.1° | 179.7° |
| C9 | O1 | C6 | N1 | 29.3° | 0.1° |
| O1 | C9 | C8 | C12 | 180.0° | 180.0° |
| O1 | C9 | C8 | C7 | 2.1° | 0.1° |
| O1 | C9 | C10 | H6 | 0.4° | 0.1° |
| C6 | O1 | C9 | C8 | 10.8° | 0.1° |
| O1 | C6 | N | N1 | 125.3° | 179.8° |
| O1 | C6 | N1 | C7 | 44.2° | 0.0° |
| O1 | C6 | N | H9 | 126.7° | 5.9° |
| C9 | C8 | C12 | O2 | 1.2° | 0.1° |
| C9 | C8 | C12 | C7 | 177.8° | 179.9° |
| C9 | C8 | C12 | O3 | 179.3° | 180.0° |
| C9 | C8 | C7 | N1 | 14.7° | 0.1° |
| C9 | C8 | C7 | O | 164.0° | 180.0° |
| C8 | C9 | C10 | H6 | 179.1° | 180.0° |
| O2 | C12 | C8 | O3 | 179.5° | 180.0° |
| O2 | C12 | C8 | C7 | 179.0° | 180.0° |
| N | C6 | N1 | C7 | 170.3° | 179.7° |
| C6 | N1 | C7 | C8 | 37.0° | 0.0° |
| C6 | N1 | C7 | O | 141.6° | 179.9° |
| N1 | C6 | N | H9 | 1.5° | 174.3° |
| C12 | C8 | C7 | N1 | 167.5° | 180.0° |
| C12 | C8 | C7 | O | 13.9° | 0.1° |
| C7 | C8 | C12 | O3 | 1.5° | 0.0° |
| C8 | C7 | N1 | O | 178.6° | 179.9° |
| H1 | C1 | C | H10 | 1.1° | 0.3° |
| H3 | C5 | C | H10 | 1.0° | 0.6° |
