BDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | BR | sing | 1.97Å | 1.60Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 111.4° | 106.9° |
| O1 | C1 | C2 | 111.4° | 109.6° |
| O1 | C1 | H11 | 111.5° | 109.4° |
| O1 | C1 | H12 | 111.5° | 109.5° |
| C2 | C1 | H11 | 111.5° | 109.4° |
| C2 | C1 | H12 | 111.5° | 109.5° |
| C1 | C2 | C3 | 109.0° | 109.6° |
| C1 | C2 | H21 | 112.4° | 109.4° |
| C1 | C2 | H22 | 112.4° | 109.5° |
| H11 | C1 | H12 | 98.8° | 109.4° |
| C3 | C2 | H21 | 112.4° | 109.4° |
| C3 | C2 | H22 | 112.4° | 109.5° |
| C2 | C3 | C4 | 113.2° | 109.6° |
| C2 | C3 | H31 | 110.8° | 109.4° |
| C2 | C3 | H32 | 110.8° | 109.5° |
| H21 | C2 | H22 | 98.1° | 109.4° |
| C4 | C3 | H31 | 110.8° | 109.4° |
| C4 | C3 | H32 | 110.8° | 109.5° |
| C3 | C4 | C5 | 105.7° | 109.6° |
| C3 | C4 | H41 | 113.6° | 109.4° |
| C3 | C4 | H42 | 113.6° | 109.5° |
| H31 | C3 | H32 | 99.4° | 109.4° |
| C5 | C4 | H41 | 113.6° | 109.4° |
| C5 | C4 | H42 | 113.6° | 109.5° |
| C4 | C5 | C6 | 118.8° | 109.5° |
| C4 | C5 | H51 | 108.9° | 109.4° |
| C4 | C5 | H52 | 108.9° | 109.5° |
| H41 | C4 | H42 | 96.9° | 109.4° |
| C6 | C5 | H51 | 108.9° | 109.4° |
| C6 | C5 | H52 | 108.9° | 109.5° |
| C5 | C6 | C7 | 115.8° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| H51 | C5 | H52 | 101.1° | 109.4° |
| C7 | C6 | H61 | 109.9° | 109.4° |
| C7 | C6 | H62 | 109.9° | 109.5° |
| C6 | C7 | C8 | 121.4° | 109.5° |
| C6 | C7 | H71 | 108.0° | 109.4° |
| C6 | C7 | H72 | 108.0° | 109.5° |
| H61 | C6 | H62 | 100.3° | 109.5° |
| C8 | C7 | H71 | 107.9° | 109.5° |
| C8 | C7 | H72 | 107.9° | 109.6° |
| C7 | C8 | C9 | 113.3° | 109.5° |
| C7 | C8 | H81 | 110.8° | 109.4° |
| C7 | C8 | H82 | 110.8° | 109.5° |
| H71 | C7 | H72 | 102.0° | 109.4° |
| C9 | C8 | H81 | 110.8° | 109.5° |
| C9 | C8 | H82 | 110.8° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.5° |
| C8 | C9 | H91 | 111.8° | 109.5° |
| C8 | C9 | H92 | 111.7° | 109.5° |
| H81 | C8 | H82 | 99.5° | 109.5° |
| C10 | C9 | H91 | 111.7° | 109.4° |
| C10 | C9 | H92 | 111.7° | 109.5° |
| C9 | C10 | C11 | 115.8° | 109.5° |
| C9 | C10 | H101 | 110.0° | 109.4° |
| C9 | C10 | H102 | 109.9° | 109.5° |
| H91 | C9 | H92 | 98.7° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.4° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C10 | C11 | C12 | 109.2° | 109.5° |
| C10 | C11 | H111 | 112.3° | 109.4° |
| C10 | C11 | H112 | 112.3° | 109.5° |
| H101 | C10 | H102 | 100.2° | 109.5° |
| C12 | C11 | H111 | 112.3° | 109.4° |
| C12 | C11 | H112 | 112.3° | 109.5° |
| C11 | C12 | BR | 109.6° | 109.5° |
| C11 | C12 | H121 | 112.1° | 109.5° |
| C11 | C12 | H122 | 112.1° | 109.5° |
| H111 | C11 | H112 | 98.1° | 109.5° |
| BR | C12 | H121 | 112.2° | 109.4° |
| BR | C12 | H122 | 112.2° | 109.4° |
| H121 | C12 | H122 | 98.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 119.9° |
| O1 | C1 | C2 | H12 | 125.3° | 120.2° |
| O1 | C1 | H11 | H12 | 117.4° | 120.0° |
| O1 | C1 | C2 | C3 | 163.0° | 180.0° |
| O1 | C1 | C2 | H21 | 71.7° | 60.1° |
| O1 | C1 | C2 | H22 | 37.8° | 59.9° |
| HO1 | O1 | C1 | C2 | 180.0° | 180.0° |
| HO1 | O1 | C1 | H11 | 54.7° | 60.1° |
| HO1 | O1 | C1 | H12 | 54.7° | 59.9° |
| C2 | C1 | H11 | H12 | 117.4° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.2° |
| C1 | C2 | H21 | H22 | 118.3° | 120.0° |
| C1 | C2 | C3 | C4 | 175.5° | 180.0° |
| C1 | C2 | C3 | H31 | 50.2° | 60.0° |
| C1 | C2 | C3 | H32 | 59.2° | 59.8° |
| H11 | C1 | C2 | C3 | 37.8° | 60.1° |
| H11 | C1 | C2 | H21 | 163.0° | 180.0° |
| H11 | C1 | C2 | H22 | 87.5° | 60.1° |
| H12 | C1 | C2 | C3 | 71.7° | 59.9° |
| H12 | C1 | C2 | H21 | 53.6° | 60.1° |
| H12 | C1 | C2 | H22 | 163.1° | 180.0° |
| C3 | C2 | H21 | H22 | 118.3° | 119.9° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 120.1° |
| C2 | C3 | H31 | H32 | 116.7° | 119.9° |
| C2 | C3 | C4 | C5 | 170.6° | 180.0° |
| C2 | C3 | C4 | H41 | 64.2° | 60.1° |
| C2 | C3 | C4 | H42 | 45.3° | 59.9° |
| H21 | C2 | C3 | C4 | 59.3° | 60.0° |
| H21 | C2 | C3 | H31 | 175.4° | 180.0° |
| H21 | C2 | C3 | H32 | 66.0° | 60.1° |
| H22 | C2 | C3 | C4 | 50.2° | 59.8° |
| H22 | C2 | C3 | H31 | 75.1° | 60.1° |
| H22 | C2 | C3 | H32 | 175.5° | 180.0° |
| C4 | C3 | H31 | H32 | 116.7° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H42 | 119.6° | 120.0° |
| C3 | C4 | C5 | C6 | 176.6° | 180.0° |
| C3 | C4 | C5 | H51 | 58.1° | 60.1° |
| C3 | C4 | C5 | H52 | 51.3° | 59.9° |
| H31 | C3 | C4 | C5 | 45.3° | 60.1° |
| H31 | C3 | C4 | H41 | 170.5° | 180.0° |
| H31 | C3 | C4 | H42 | 80.0° | 60.1° |
| H32 | C3 | C4 | C5 | 64.2° | 59.9° |
| H32 | C3 | C4 | H41 | 61.1° | 60.1° |
| H32 | C3 | C4 | H42 | 170.6° | 180.0° |
| C5 | C4 | H41 | H42 | 119.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 119.9° |
| C4 | C5 | C6 | H52 | 125.3° | 120.1° |
| C4 | C5 | H51 | H52 | 114.6° | 120.0° |
| C4 | C5 | C6 | C7 | 161.0° | 180.0° |
| C4 | C5 | C6 | H61 | 73.7° | 60.1° |
| C4 | C5 | C6 | H62 | 35.8° | 59.9° |
| H41 | C4 | C5 | C6 | 51.3° | 60.1° |
| H41 | C4 | C5 | H51 | 176.6° | NaN° |
| H41 | C4 | C5 | H52 | 74.0° | 60.1° |
| H42 | C4 | C5 | C6 | 58.2° | 59.9° |
| H42 | C4 | C5 | H51 | 67.1° | 60.1° |
| H42 | C4 | C5 | H52 | 176.5° | 180.0° |
| C6 | C5 | H51 | H52 | 114.6° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.2° | 120.1° |
| C5 | C6 | H61 | H62 | 115.7° | 120.1° |
| C5 | C6 | C7 | C8 | 66.8° | 180.0° |
| C5 | C6 | C7 | H71 | 167.9° | 60.0° |
| C5 | C6 | C7 | H72 | 58.4° | 59.9° |
| H51 | C5 | C6 | C7 | 35.7° | 60.1° |
| H51 | C5 | C6 | H61 | 161.0° | 180.0° |
| H51 | C5 | C6 | H62 | 89.5° | 60.0° |
| H52 | C5 | C6 | C7 | 73.7° | 59.9° |
| H52 | C5 | C6 | H61 | 51.6° | 60.0° |
| H52 | C5 | C6 | H62 | 161.1° | 179.9° |
| C7 | C6 | H61 | H62 | 115.7° | 119.9° |
| C6 | C7 | C8 | H71 | 125.3° | 119.9° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 113.6° | 119.9° |
| C6 | C7 | C8 | C9 | 153.2° | 180.0° |
| C6 | C7 | C8 | H81 | 81.5° | 60.1° |
| C6 | C7 | C8 | H82 | 27.9° | 59.9° |
| H61 | C6 | C7 | C8 | 58.4° | 60.0° |
| H61 | C6 | C7 | H71 | 66.8° | 180.0° |
| H61 | C6 | C7 | H72 | 176.3° | 60.1° |
| H62 | C6 | C7 | C8 | 167.9° | 59.9° |
| H62 | C6 | C7 | H71 | 42.7° | 60.1° |
| H62 | C6 | C7 | H72 | 66.8° | 180.0° |
| C8 | C7 | H71 | H72 | 113.5° | 120.1° |
| C7 | C8 | C9 | H81 | 125.3° | 119.9° |
| C7 | C8 | C9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 116.7° | 120.0° |
| C7 | C8 | C9 | C10 | 178.1° | 180.0° |
| C7 | C8 | C9 | H91 | 56.7° | 60.1° |
| C7 | C8 | C9 | H92 | 52.8° | 59.9° |
| H71 | C7 | C8 | C9 | 28.0° | 60.1° |
| H71 | C7 | C8 | H81 | 153.3° | 180.0° |
| H71 | C7 | C8 | H82 | 97.3° | 60.0° |
| H72 | C7 | C8 | C9 | 81.5° | 59.9° |
| H72 | C7 | C8 | H81 | 43.8° | 60.0° |
| H72 | C7 | C8 | H82 | 153.2° | 180.0° |
| C9 | C8 | H81 | H82 | 116.6° | 120.1° |
| C8 | C9 | C10 | H91 | 125.3° | 119.9° |
| C8 | C9 | C10 | H92 | 125.2° | 120.1° |
| C8 | C9 | H91 | H92 | 117.7° | 120.1° |
| C8 | C9 | C10 | C11 | 162.3° | 180.0° |
| C8 | C9 | C10 | H101 | 37.0° | 60.1° |
| C8 | C9 | C10 | H102 | 72.5° | 59.9° |
| H81 | C8 | C9 | C10 | 52.8° | 60.1° |
| H81 | C8 | C9 | H91 | 178.0° | NaN° |
| H81 | C8 | C9 | H92 | 72.5° | 60.0° |
| H82 | C8 | C9 | C10 | 56.6° | 59.9° |
| H82 | C8 | C9 | H91 | 68.6° | 60.0° |
| H82 | C8 | C9 | H92 | 178.1° | 180.0° |
| C10 | C9 | H91 | H92 | 117.7° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 119.9° |
| C9 | C10 | C11 | H102 | 125.2° | 120.1° |
| C9 | C10 | H101 | H102 | 115.7° | 120.0° |
| C9 | C10 | C11 | C12 | 178.0° | 180.0° |
| C9 | C10 | C11 | H111 | 56.8° | 60.1° |
| C9 | C10 | C11 | H112 | 52.7° | 59.9° |
| H91 | C9 | C10 | C11 | 72.5° | 60.1° |
| H91 | C9 | C10 | H101 | 162.2° | 180.0° |
| H91 | C9 | C10 | H102 | 52.8° | 60.0° |
| H92 | C9 | C10 | C11 | 37.0° | 59.9° |
| H92 | C9 | C10 | H101 | 88.3° | 60.0° |
| H92 | C9 | C10 | H102 | 162.3° | 180.0° |
| C11 | C10 | H101 | H102 | 115.7° | 120.0° |
| C10 | C11 | C12 | H111 | 125.3° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.1° |
| C10 | C11 | H111 | H112 | 118.2° | 120.0° |
| C10 | C11 | C12 | BR | 176.3° | 180.0° |
| C10 | C11 | C12 | H121 | 51.0° | 60.0° |
| C10 | C11 | C12 | H122 | 58.4° | 60.0° |
| H101 | C10 | C11 | C12 | 52.7° | 60.0° |
| H101 | C10 | C11 | H111 | 177.9° | 180.0° |
| H101 | C10 | C11 | H112 | 72.6° | 60.0° |
| H102 | C10 | C11 | C12 | 56.8° | 60.0° |
| H102 | C10 | C11 | H111 | 68.5° | 60.0° |
| H102 | C10 | C11 | H112 | 177.9° | 180.0° |
| C12 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | C12 | BR | H121 | 125.2° | 120.0° |
| C11 | C12 | BR | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| H111 | C11 | C12 | BR | 58.5° | 60.0° |
| H111 | C11 | C12 | H121 | 176.2° | 180.0° |
| H111 | C11 | C12 | H122 | 66.8° | 60.0° |
| H112 | C11 | C12 | BR | 51.0° | 60.0° |
| H112 | C11 | C12 | H121 | 74.3° | 60.0° |
| H112 | C11 | C12 | H122 | 176.3° | 179.9° |
| BR | C12 | H121 | H122 | 118.1° | 119.9° |
