BHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S7 | C6 | sing | 1.81Å | 1.83Å | |
| O11 | B9 | sing | 1.42Å | 1.36Å | |
| C1 | B9 | sing | 1.57Å | 1.59Å | |
| C1 | N2 | sing | 1.47Å | 1.44Å | |
| B9 | O10 | sing | 1.42Å | 1.37Å | |
| N2 | C3 | sing | 1.35Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O4 | C3 | doub | 1.21Å | 1.20Å | |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| S7 | H7 | sing | 1.34Å | 1.30Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S7 | C6 | C5 | 109.3° | 109.5° |
| S7 | C6 | H5 | 109.5° | 109.4° |
| S7 | C6 | H6 | 109.5° | 109.5° |
| C6 | S7 | H7 | 102.0° | 103.0° |
| O11 | B9 | C1 | 117.7° | 120.0° |
| O11 | B9 | O10 | 118.1° | 120.0° |
| B9 | O11 | H12 | 109.5° | 114.0° |
| B9 | C1 | N2 | 103.5° | 109.5° |
| C1 | B9 | O10 | 118.8° | 120.0° |
| B9 | C1 | H1 | 110.9° | 109.5° |
| B9 | C1 | H2 | 111.0° | 109.4° |
| C1 | N2 | C3 | 122.7° | 120.0° |
| N2 | C1 | H1 | 110.9° | 109.5° |
| N2 | C1 | H2 | 110.9° | 109.5° |
| C1 | N2 | H3 | 118.7° | 120.0° |
| B9 | O10 | H11 | 109.5° | 114.0° |
| N2 | C3 | O4 | 121.2° | 120.0° |
| N2 | C3 | C5 | 114.2° | 120.0° |
| C3 | N2 | H3 | 118.6° | 120.1° |
| C6 | C5 | C3 | 112.8° | 109.5° |
| C6 | C5 | C8 | 113.2° | 109.5° |
| C6 | C5 | H4 | 107.9° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| O4 | C3 | C5 | 124.5° | 119.9° |
| C3 | C5 | C8 | 107.0° | 109.4° |
| C3 | C5 | H4 | 107.8° | 109.5° |
| C8 | C5 | H4 | 107.9° | 109.5° |
| C5 | C8 | H8 | 109.5° | 109.4° |
| C5 | C8 | H9 | 109.4° | 109.5° |
| C5 | C8 | H10 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S7 | C6 | C5 | H5 | 120.0° | 120.0° |
| S7 | C6 | C5 | H6 | 120.0° | 120.0° |
| S7 | C6 | C5 | C3 | 72.0° | 175.0° |
| S7 | C6 | C5 | C8 | 166.4° | 65.0° |
| S7 | C6 | C5 | H4 | 47.0° | 55.0° |
| S7 | C6 | H5 | H6 | 120.1° | 120.0° |
| O11 | B9 | C1 | O10 | 153.6° | 179.9° |
| O11 | B9 | C1 | N2 | 60.1° | 30.0° |
| O11 | B9 | C1 | H1 | 58.9° | 150.0° |
| O11 | B9 | C1 | H2 | 179.2° | 90.0° |
| O11 | B9 | O10 | H11 | 180.0° | 0.1° |
| B9 | C1 | N2 | H1 | 119.0° | 120.0° |
| B9 | C1 | N2 | H2 | 119.1° | 120.0° |
| B9 | C1 | N2 | C3 | 156.7° | 95.0° |
| B9 | C1 | H1 | H2 | 122.8° | 119.9° |
| B9 | C1 | N2 | H3 | 23.3° | 85.0° |
| C1 | B9 | O10 | H11 | 26.5° | 180.0° |
| C1 | B9 | O11 | H12 | 180.0° | 180.0° |
| N2 | C1 | B9 | O10 | 93.5° | 150.0° |
| C1 | N2 | C3 | H3 | 180.0° | 180.0° |
| C1 | N2 | C3 | O4 | 0.1° | 0.0° |
| C1 | N2 | C3 | C5 | 178.6° | 180.0° |
| N2 | C1 | H1 | H2 | 122.8° | 120.1° |
| O10 | B9 | C1 | H1 | 147.5° | 29.9° |
| O10 | B9 | C1 | H2 | 25.6° | 90.0° |
| O10 | B9 | O11 | H12 | 26.2° | 0.0° |
| N2 | C3 | C5 | C6 | 118.7° | 180.0° |
| N2 | C3 | O4 | C5 | 178.3° | 180.0° |
| N2 | C3 | C5 | C8 | 116.2° | 60.0° |
| C3 | N2 | C1 | H1 | 84.3° | 145.0° |
| C3 | N2 | C1 | H2 | 37.6° | 25.0° |
| N2 | C3 | C5 | H4 | 0.4° | 60.0° |
| C6 | C5 | C3 | O4 | 62.9° | 0.0° |
| C6 | C5 | C3 | C8 | 125.1° | 120.0° |
| C6 | C5 | C3 | H4 | 119.1° | 120.0° |
| C6 | C5 | C8 | H4 | 119.4° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | S7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C8 | H8 | 180.0° | 60.0° |
| C6 | C5 | C8 | H9 | 60.0° | 60.0° |
| C6 | C5 | C8 | H10 | 60.0° | 180.0° |
| O4 | C3 | C5 | C8 | 62.2° | 120.0° |
| O4 | C3 | N2 | H3 | 179.9° | 180.0° |
| O4 | C3 | C5 | H4 | 178.0° | 120.0° |
| C3 | C5 | C8 | H4 | 115.8° | 120.0° |
| C5 | C3 | N2 | H3 | 1.4° | 0.0° |
| C3 | C5 | C6 | H5 | 168.0° | 55.0° |
| C3 | C5 | C6 | H6 | 48.0° | 65.0° |
| C3 | C5 | C8 | H8 | 55.1° | 180.0° |
| C3 | C5 | C8 | H9 | 175.1° | 60.0° |
| C3 | C5 | C8 | H10 | 64.9° | 60.0° |
| C8 | C5 | C6 | H5 | 46.4° | 175.0° |
| C8 | C5 | C6 | H6 | 73.7° | 55.0° |
| C5 | C8 | H8 | H9 | 120.0° | 120.0° |
| C5 | C8 | H8 | H10 | 120.0° | 120.0° |
| C5 | C8 | H9 | H10 | 120.0° | 120.0° |
| H1 | C1 | N2 | H3 | 95.7° | 35.0° |
| H2 | C1 | N2 | H3 | 142.4° | 155.0° |
| H4 | C5 | C6 | H5 | 73.0° | 65.0° |
| H4 | C5 | C6 | H6 | 167.0° | 175.0° |
| H4 | C5 | C8 | H8 | 60.6° | 60.0° |
| H4 | C5 | C8 | H9 | 59.4° | 180.0° |
| H4 | C5 | C8 | H10 | 179.4° | 59.9° |
| H5 | C6 | S7 | H7 | 60.0° | 60.0° |
| H6 | C6 | S7 | H7 | 60.1° | 60.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
