BHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | sing | 1.43Å | 1.61Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | P5 | sing | 1.61Å | 1.34Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | P5 | doub | 1.48Å | 1.50Å | |
| O4 | P5 | sing | 1.61Å | 1.50Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| P5 | O6 | sing | 1.61Å | 1.53Å | |
| O6 | P9 | sing | 1.61Å | 1.55Å | |
| O7 | P9 | sing | 1.61Å | 1.33Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| O8 | P9 | doub | 1.48Å | 1.51Å | |
| P9 | O15 | sing | 1.61Å | 1.52Å | |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| C10 | BR | sing | 1.97Å | 1.85Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | O15 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O1 | HO1 | 113.4° | 106.9° |
| O1 | C14 | C10 | 113.4° | 109.4° |
| O1 | C14 | C11 | 111.7° | 109.5° |
| O1 | C14 | C13 | 113.2° | 109.5° |
| P5 | O2 | HO2 | 111.0° | 106.8° |
| O2 | P5 | O3 | 111.0° | 109.5° |
| O2 | P5 | O4 | 109.2° | 109.5° |
| O2 | P5 | O6 | 109.8° | 109.5° |
| O3 | P5 | O4 | 104.9° | 109.5° |
| O3 | P5 | O6 | 111.7° | 109.5° |
| P5 | O4 | HO4 | 109.2° | 106.9° |
| O4 | P5 | O6 | 110.1° | 109.4° |
| P5 | O6 | P9 | 121.6° | 106.8° |
| O6 | P9 | O7 | 113.5° | 109.4° |
| O6 | P9 | O8 | 102.7° | 109.5° |
| O6 | P9 | O15 | 104.4° | 109.5° |
| P9 | O7 | HO7 | 113.5° | 106.8° |
| O7 | P9 | O8 | 115.4° | 109.5° |
| O7 | P9 | O15 | 115.7° | 109.5° |
| O8 | P9 | O15 | 103.6° | 109.4° |
| P9 | O15 | C12 | 114.1° | 106.8° |
| C14 | C10 | BR | 99.8° | 109.5° |
| C14 | C10 | H101 | 115.9° | 109.5° |
| C14 | C10 | H102 | 115.9° | 109.5° |
| C10 | C14 | C11 | 104.1° | 109.5° |
| C10 | C14 | C13 | 106.8° | 109.4° |
| BR | C10 | H101 | 115.9° | 109.5° |
| BR | C10 | H102 | 115.9° | 109.4° |
| H101 | C10 | H102 | 94.6° | 109.5° |
| C14 | C11 | H111 | 111.7° | 109.5° |
| C14 | C11 | H112 | 111.4° | 109.4° |
| C14 | C11 | H113 | 111.4° | 109.5° |
| C11 | C14 | C13 | 106.9° | 109.5° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| H111 | C11 | H113 | 111.4° | 109.4° |
| H112 | C11 | H113 | 99.0° | 109.5° |
| C13 | C12 | O15 | 111.7° | 109.5° |
| C13 | C12 | H121 | 111.4° | 109.4° |
| C13 | C12 | H122 | 111.4° | 109.5° |
| C12 | C13 | C14 | 108.5° | 109.5° |
| C12 | C13 | H131 | 112.5° | 109.4° |
| C12 | C13 | H132 | 112.6° | 109.5° |
| O15 | C12 | H121 | 111.4° | 109.4° |
| O15 | C12 | H122 | 111.4° | 109.5° |
| H121 | C12 | H122 | 98.9° | 109.5° |
| C14 | C13 | H131 | 112.6° | 109.5° |
| C14 | C13 | H132 | 112.6° | 109.5° |
| H131 | C13 | H132 | 97.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | C10 | C11 | 121.7° | 120.1° |
| O1 | C14 | C10 | C13 | 125.5° | 120.0° |
| O1 | C14 | C10 | BR | 88.1° | 60.1° |
| O1 | C14 | C10 | H101 | 146.7° | 60.0° |
| O1 | C14 | C10 | H102 | 37.2° | 180.0° |
| O1 | C14 | C11 | C13 | 124.4° | 120.0° |
| O1 | C14 | C11 | H111 | 180.0° | 180.0° |
| O1 | C14 | C11 | H112 | 54.8° | 60.0° |
| O1 | C14 | C11 | H113 | 54.7° | 60.0° |
| O1 | C14 | C13 | C12 | 89.5° | 60.0° |
| O1 | C14 | C13 | H131 | 35.8° | 180.0° |
| O1 | C14 | C13 | H132 | 145.3° | 60.0° |
| HO1 | O1 | C14 | C10 | 180.0° | 60.0° |
| HO1 | O1 | C14 | C11 | 62.7° | 180.0° |
| HO1 | O1 | C14 | C13 | 58.0° | 59.9° |
| O2 | P5 | O3 | O4 | 117.8° | 120.0° |
| O2 | P5 | O3 | O6 | 122.9° | 120.0° |
| O2 | P5 | O4 | O6 | 120.7° | 120.0° |
| O2 | P5 | O4 | HO4 | 180.0° | 60.0° |
| O2 | P5 | O6 | P9 | 52.3° | 180.0° |
| HO2 | O2 | P5 | O3 | 180.0° | 60.0° |
| HO2 | O2 | P5 | O4 | 64.8° | 60.0° |
| HO2 | O2 | P5 | O6 | 56.0° | 180.0° |
| O3 | P5 | O4 | O6 | 120.3° | 120.0° |
| O3 | P5 | O4 | HO4 | 60.9° | 180.0° |
| O3 | P5 | O6 | P9 | 175.9° | 60.0° |
| O4 | P5 | O6 | P9 | 68.0° | 60.0° |
| HO4 | O4 | P5 | O6 | 59.4° | 60.0° |
| P5 | O6 | P9 | O7 | 101.4° | 60.0° |
| P5 | O6 | P9 | O8 | 23.9° | 60.0° |
| P5 | O6 | P9 | O15 | 131.8° | 180.0° |
| O6 | P9 | O7 | O8 | 118.2° | 120.1° |
| O6 | P9 | O7 | O15 | 120.6° | 120.0° |
| O6 | P9 | O7 | HO7 | 180.0° | 60.0° |
| O6 | P9 | O8 | O15 | 108.4° | 120.0° |
| O6 | P9 | O15 | C12 | 102.3° | 180.0° |
| O7 | P9 | O8 | O15 | 127.5° | 120.0° |
| O7 | P9 | O15 | C12 | 23.2° | 60.0° |
| HO7 | O7 | P9 | O8 | 61.8° | 179.9° |
| HO7 | O7 | P9 | O15 | 59.3° | 60.0° |
| O8 | P9 | O15 | C12 | 150.5° | 60.0° |
| P9 | O15 | C12 | C13 | 136.3° | 180.0° |
| P9 | O15 | C12 | H121 | 98.4° | 60.0° |
| P9 | O15 | C12 | H122 | 11.0° | 60.0° |
| C14 | C10 | BR | H101 | 125.2° | 120.0° |
| C14 | C10 | BR | H102 | 125.3° | 120.0° |
| C14 | C10 | H101 | H102 | 121.7° | 120.0° |
| C10 | C14 | C11 | C13 | 112.8° | 120.0° |
| C10 | C14 | C11 | H111 | 57.2° | 60.0° |
| C10 | C14 | C11 | H112 | 177.6° | 180.0° |
| C10 | C14 | C11 | H113 | 68.1° | 60.0° |
| C10 | C14 | C13 | C12 | 145.0° | 180.0° |
| C10 | C14 | C13 | H131 | 89.8° | 60.0° |
| C10 | C14 | C13 | H132 | 19.7° | 60.0° |
| BR | C10 | H101 | H102 | 121.8° | 120.0° |
| BR | C10 | C14 | C11 | 150.2° | 60.0° |
| BR | C10 | C14 | C13 | 37.4° | 180.0° |
| H101 | C10 | C14 | C11 | 25.0° | 180.0° |
| H101 | C10 | C14 | C13 | 87.9° | 60.0° |
| H102 | C10 | C14 | C11 | 84.5° | 60.0° |
| H102 | C10 | C14 | C13 | 162.6° | 60.0° |
| C14 | C11 | H111 | H112 | 125.2° | 120.0° |
| C14 | C11 | H111 | H113 | 125.3° | 120.0° |
| C14 | C11 | H112 | H113 | 117.3° | 120.0° |
| C11 | C14 | C13 | C12 | 34.0° | 60.0° |
| C11 | C14 | C13 | H131 | 159.2° | 60.0° |
| C11 | C14 | C13 | H132 | 91.3° | 179.9° |
| H111 | C11 | H112 | H113 | 117.3° | 120.0° |
| H111 | C11 | C14 | C13 | 55.6° | 60.0° |
| H112 | C11 | C14 | C13 | 69.6° | 60.0° |
| H113 | C11 | C14 | C13 | 179.1° | 180.0° |
| C13 | C12 | O15 | H121 | 125.3° | 120.0° |
| C13 | C12 | O15 | H122 | 125.3° | 120.0° |
| C13 | C12 | H121 | H122 | 117.3° | 120.0° |
| C12 | C13 | C14 | H131 | 125.2° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 118.5° | 119.9° |
| O15 | C12 | H121 | H122 | 117.3° | 120.0° |
| O15 | C12 | C13 | C14 | 97.8° | 180.0° |
| O15 | C12 | C13 | H131 | 137.0° | 60.0° |
| O15 | C12 | C13 | H132 | 27.5° | 59.9° |
| H121 | C12 | C13 | C14 | 137.0° | 60.0° |
| H121 | C12 | C13 | H131 | 11.8° | 179.9° |
| H121 | C12 | C13 | H132 | 97.7° | 60.0° |
| H122 | C12 | C13 | C14 | 27.6° | 60.0° |
| H122 | C12 | C13 | H131 | 97.7° | 60.1° |
| H122 | C12 | C13 | H132 | 152.8° | 180.0° |
| C14 | C13 | H131 | H132 | 118.6° | 120.0° |
