BCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | O4 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.49Å | Aromatic |
| O4 | C3 | sing | 1.43Å | 1.45Å | |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O12 | sing | 1.43Å | 1.45Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C9 | C10 | C5 | 120.1° | 120.2° |
| C9 | C10 | H7 | 120.0° | 119.9° |
| C10 | C9 | H8 | 119.7° | 120.0° |
| C9 | C8 | C7 | 122.6° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C9 | C8 | H9 | 118.7° | 120.0° |
| C10 | C5 | O4 | 120.6° | 118.5° |
| C10 | C5 | C6 | 119.2° | 119.7° |
| C5 | C10 | H7 | 119.9° | 119.9° |
| C8 | C7 | C6 | 118.1° | 120.3° |
| C7 | C8 | H9 | 118.7° | 120.0° |
| C8 | C7 | H10 | 121.0° | 119.8° |
| O4 | C5 | C6 | 120.2° | 121.8° |
| C5 | O4 | C3 | 123.2° | 117.9° |
| C5 | C6 | C7 | 119.4° | 119.8° |
| C5 | C6 | C1 | 119.4° | 121.4° |
| O4 | C3 | C2 | 109.8° | 108.4° |
| O4 | C3 | H5 | 109.4° | 109.7° |
| O4 | C3 | H6 | 109.4° | 109.6° |
| C7 | C6 | C1 | 121.1° | 118.8° |
| C6 | C7 | H10 | 120.9° | 119.8° |
| C6 | C1 | C2 | 112.6° | 109.7° |
| C6 | C1 | H11 | 108.7° | 109.4° |
| C6 | C1 | H12 | 108.7° | 109.4° |
| C3 | C2 | C1 | 117.3° | 108.3° |
| C3 | C2 | C11 | 111.8° | 109.7° |
| C3 | C2 | H4 | 108.1° | 109.7° |
| C2 | C3 | H5 | 109.4° | 109.7° |
| C2 | C3 | H6 | 109.4° | 109.7° |
| C1 | C2 | C11 | 103.0° | 109.7° |
| C1 | C2 | H4 | 108.0° | 109.7° |
| C2 | C1 | H11 | 108.7° | 109.5° |
| C2 | C1 | H12 | 108.7° | 109.4° |
| C2 | C11 | O12 | 99.5° | 109.5° |
| C2 | C11 | H2 | 111.9° | 109.5° |
| C2 | C11 | H3 | 111.9° | 109.4° |
| C11 | C2 | H4 | 108.2° | 109.7° |
| C11 | O12 | H1 | 109.5° | 114.0° |
| O12 | C11 | H2 | 111.9° | 109.5° |
| O12 | C11 | H3 | 111.9° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.7° |
| H11 | C1 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C5 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C10 | C5 | O4 | 179.1° | 179.8° |
| C9 | C10 | C5 | C6 | 0.4° | 0.1° |
| C10 | C9 | C8 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | C5 | 0.7° | 0.1° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C8 | C9 | C10 | H7 | 179.3° | 180.0° |
| C9 | C8 | C7 | H10 | 179.3° | 180.0° |
| C10 | C5 | O4 | C6 | 179.6° | 179.9° |
| C10 | C5 | O4 | C3 | 164.2° | 162.8° |
| C10 | C5 | C6 | C7 | 0.3° | 0.2° |
| C10 | C5 | C6 | C1 | 177.1° | 179.6° |
| C5 | C10 | C9 | H8 | 179.3° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.2° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C1 | 177.6° | 179.6° |
| C7 | C8 | C9 | H8 | 179.9° | 179.9° |
| O4 | C5 | C6 | C7 | 179.9° | 179.7° |
| O4 | C5 | C6 | C1 | 3.3° | 0.5° |
| C5 | O4 | C3 | C2 | 37.5° | 49.2° |
| C5 | O4 | C3 | H5 | 82.5° | 70.5° |
| C5 | O4 | C3 | H6 | 157.6° | 169.0° |
| O4 | C5 | C10 | H7 | 0.9° | 0.3° |
| C6 | C5 | O4 | C3 | 16.3° | 17.3° |
| C5 | C6 | C7 | C1 | 176.7° | 179.8° |
| C5 | C6 | C1 | C2 | 14.2° | 17.8° |
| C6 | C5 | C10 | H7 | 179.6° | 179.8° |
| C5 | C6 | C7 | H10 | 179.1° | 179.9° |
| C5 | C6 | C1 | H11 | 134.6° | 137.9° |
| C5 | C6 | C1 | H12 | 106.3° | 102.2° |
| O4 | C3 | C2 | H5 | 120.0° | 119.7° |
| O4 | C3 | C2 | H6 | 120.1° | 119.7° |
| O4 | C3 | C2 | C1 | 48.3° | 64.7° |
| O4 | C3 | C2 | C11 | 70.3° | 175.6° |
| O4 | C3 | C2 | H4 | 170.7° | 55.1° |
| O4 | C3 | H5 | H6 | 119.8° | 120.5° |
| C7 | C6 | C1 | C2 | 169.1° | 162.4° |
| C6 | C7 | C8 | H9 | 179.3° | 180.0° |
| C7 | C6 | C1 | H11 | 48.7° | 42.3° |
| C7 | C6 | C1 | H12 | 70.4° | 77.6° |
| C6 | C1 | C2 | C3 | 37.8° | 48.2° |
| C6 | C1 | C2 | H11 | 120.5° | 120.1° |
| C6 | C1 | C2 | H12 | 120.5° | 120.0° |
| C6 | C1 | C2 | C11 | 85.5° | 167.9° |
| C6 | C1 | C2 | H4 | 160.2° | 71.6° |
| C1 | C6 | C7 | H10 | 2.4° | 0.4° |
| C6 | C1 | H11 | H12 | 118.6° | 119.9° |
| C3 | C2 | C1 | C11 | 123.3° | 119.7° |
| C3 | C2 | C1 | H4 | 122.4° | 119.8° |
| C3 | C2 | C11 | H4 | 119.0° | 120.6° |
| C3 | C2 | C11 | O12 | 140.3° | 65.6° |
| C3 | C2 | C11 | H2 | 22.0° | 174.5° |
| C3 | C2 | C11 | H3 | 101.3° | 54.4° |
| C2 | C3 | H5 | H6 | 119.9° | 120.6° |
| C3 | C2 | C1 | H11 | 158.2° | 168.3° |
| C3 | C2 | C1 | H12 | 82.7° | 71.8° |
| C1 | C2 | C11 | H4 | 114.2° | 120.6° |
| C1 | C2 | C11 | O12 | 92.9° | 175.6° |
| C1 | C2 | C11 | H2 | 148.8° | 55.6° |
| C1 | C2 | C11 | H3 | 25.5° | 64.5° |
| C1 | C2 | C3 | H5 | 71.7° | 55.0° |
| C1 | C2 | C3 | H6 | 168.4° | 175.6° |
| C2 | C1 | H11 | H12 | 118.5° | 119.9° |
| C2 | C11 | O12 | H2 | 118.3° | 120.0° |
| C2 | C11 | O12 | H3 | 118.4° | 120.0° |
| C2 | C11 | O12 | H1 | 180.0° | 180.0° |
| C2 | C11 | H2 | H3 | 124.6° | 120.0° |
| C11 | C2 | C3 | H5 | 169.7° | 64.7° |
| C11 | C2 | C3 | H6 | 49.8° | 55.9° |
| C11 | C2 | C1 | H11 | 35.0° | 72.1° |
| C11 | C2 | C1 | H12 | 154.0° | 47.9° |
| O12 | C11 | H2 | H3 | 124.7° | 120.1° |
| O12 | C11 | C2 | H4 | 21.3° | 55.0° |
| H1 | O12 | C11 | H2 | 61.6° | 60.0° |
| H1 | O12 | C11 | H3 | 61.7° | 60.1° |
| H2 | C11 | C2 | H4 | 97.0° | 65.0° |
| H3 | C11 | C2 | H4 | 139.7° | 175.0° |
| H4 | C2 | C3 | H5 | 50.6° | 174.8° |
| H4 | C2 | C3 | H6 | 69.3° | 64.6° |
| H4 | C2 | C1 | H11 | 79.3° | 48.5° |
| H4 | C2 | C1 | H12 | 39.7° | 168.4° |
| H7 | C10 | C9 | H8 | 0.7° | 0.0° |
| H8 | C9 | C8 | H9 | 0.1° | 0.1° |
| H9 | C8 | C7 | H10 | 0.7° | 0.0° |
