HXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | O8 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | O1 | sing | 1.34Å | 1.25Å | |
| C1 | O | doub | 1.21Å | 1.25Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 109.7° | 109.5° |
| C10 | C11 | H111 | 109.3° | 109.5° |
| C10 | C11 | H112 | 109.4° | 109.5° |
| C11 | C10 | C9 | 112.2° | 109.4° |
| C11 | C10 | H101 | 108.0° | 109.4° |
| C11 | C10 | H102 | 108.6° | 109.4° |
| C12 | C11 | H111 | 109.3° | 109.4° |
| C12 | C11 | H112 | 109.4° | 109.4° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.7° | 109.4° |
| C9 | C10 | H101 | 108.0° | 109.5° |
| C9 | C10 | H102 | 108.6° | 109.5° |
| C10 | C9 | C8 | 112.9° | 109.4° |
| C10 | C9 | H91 | 107.6° | 109.5° |
| C10 | C9 | H92 | 108.3° | 109.5° |
| H101 | C10 | H102 | 111.6° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| C8 | C9 | H91 | 107.6° | 109.4° |
| C8 | C9 | H92 | 108.4° | 109.5° |
| C9 | C8 | C7 | 115.7° | 109.5° |
| C9 | C8 | H81 | 106.0° | 109.4° |
| C9 | C8 | H82 | 107.5° | 109.5° |
| H91 | C9 | H92 | 112.2° | 109.5° |
| C7 | C8 | H81 | 106.0° | 109.4° |
| C7 | C8 | H82 | 107.5° | 109.5° |
| C8 | C7 | C6 | 115.7° | 109.5° |
| C8 | C7 | H71 | 106.0° | 109.4° |
| C8 | C7 | H72 | 107.4° | 109.5° |
| H81 | C8 | H82 | 114.4° | 109.5° |
| C6 | C7 | H71 | 106.0° | 109.5° |
| C6 | C7 | H72 | 107.4° | 109.5° |
| C7 | C6 | C5 | 111.6° | 109.5° |
| C7 | C6 | H61 | 108.3° | 109.4° |
| C7 | C6 | H62 | 108.7° | 109.4° |
| H71 | C7 | H72 | 114.5° | 109.5° |
| C5 | C6 | H61 | 108.3° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.5° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H51 | 108.7° | 109.5° |
| C6 | C5 | H52 | 109.0° | 109.5° |
| H61 | C6 | H62 | 111.2° | 109.5° |
| C4 | C5 | H51 | 108.7° | 109.5° |
| C4 | C5 | H52 | 109.0° | 109.5° |
| C5 | C4 | C3 | 117.0° | 109.5° |
| C5 | C4 | H41 | 105.3° | 109.5° |
| C5 | C4 | H42 | 107.0° | 109.5° |
| H51 | C5 | H52 | 110.6° | 109.4° |
| C3 | C4 | H41 | 105.3° | 109.5° |
| C3 | C4 | H42 | 107.1° | 109.5° |
| C4 | C3 | O8 | 108.6° | 109.4° |
| C4 | C3 | C2 | 109.1° | 109.5° |
| C4 | C3 | H3 | 110.2° | 109.5° |
| H41 | C4 | H42 | 115.6° | 109.4° |
| O8 | C3 | C2 | 109.3° | 109.5° |
| O8 | C3 | H3 | 110.1° | 109.5° |
| C3 | O8 | HO8 | 109.5° | 106.8° |
| C2 | C3 | H3 | 109.6° | 109.5° |
| C3 | C2 | C1 | 112.1° | 109.4° |
| C3 | C2 | H21 | 108.0° | 109.5° |
| C3 | C2 | H22 | 108.6° | 109.5° |
| C1 | C2 | H21 | 108.0° | 109.4° |
| C1 | C2 | H22 | 108.6° | 109.5° |
| C2 | C1 | O1 | 117.1° | 120.0° |
| C2 | C1 | O | 117.0° | 120.0° |
| H21 | C2 | H22 | 111.6° | 109.5° |
| O1 | C1 | O | 125.9° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 119.9° | 120.0° |
| C10 | C11 | C12 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C10 | C9 | H101 | 118.8° | 120.0° |
| C11 | C10 | C9 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C11 | C12 | H121 | 61.5° | 60.0° |
| C10 | C11 | C12 | H122 | 178.5° | 60.0° |
| C10 | C11 | C12 | H123 | 58.4° | 180.0° |
| C11 | C10 | C9 | C8 | 68.1° | 180.0° |
| C11 | C10 | C9 | H91 | 173.4° | 60.0° |
| C11 | C10 | C9 | H92 | 51.9° | 60.0° |
| C12 | C11 | H111 | H112 | 119.9° | 119.9° |
| C12 | C11 | C10 | C9 | 142.5° | 180.0° |
| C12 | C11 | C10 | H101 | 23.7° | 60.0° |
| C12 | C11 | C10 | H102 | 97.5° | 60.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 119.9° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| H111 | C11 | C10 | C9 | 22.6° | 60.0° |
| H111 | C11 | C10 | H101 | 96.2° | 180.0° |
| H111 | C11 | C10 | H102 | 142.6° | 60.0° |
| H111 | C11 | C12 | H121 | 58.4° | 60.0° |
| H111 | C11 | C12 | H122 | 61.6° | 180.0° |
| H111 | C11 | C12 | H123 | 178.3° | 59.9° |
| H112 | C11 | C10 | C9 | 97.5° | 60.0° |
| H112 | C11 | C10 | H101 | 143.6° | 60.0° |
| H112 | C11 | C10 | H102 | 22.5° | 180.0° |
| H112 | C11 | C12 | H121 | 178.5° | 180.0° |
| H112 | C11 | C12 | H122 | 58.5° | 60.1° |
| H112 | C11 | C12 | H123 | 61.6° | 60.0° |
| C9 | C10 | H101 | H102 | 119.3° | 120.1° |
| C10 | C9 | C8 | H91 | 118.5° | 120.0° |
| C10 | C9 | C8 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 119.0° | 120.0° |
| C10 | C9 | C8 | C7 | 82.1° | 180.0° |
| C10 | C9 | C8 | H81 | 160.7° | 60.0° |
| C10 | C9 | C8 | H82 | 37.9° | 60.0° |
| H101 | C10 | C9 | C8 | 50.8° | 60.0° |
| H101 | C10 | C9 | H91 | 67.7° | 180.0° |
| H101 | C10 | C9 | H92 | 170.8° | 60.0° |
| H102 | C10 | C9 | C8 | 171.9° | 60.0° |
| H102 | C10 | C9 | H91 | 53.4° | 59.9° |
| H102 | C10 | C9 | H92 | 68.0° | 180.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 119.1° | 120.0° |
| C9 | C8 | C7 | H81 | 117.2° | 119.9° |
| C9 | C8 | C7 | H82 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 118.3° | 120.0° |
| C9 | C8 | C7 | C6 | 75.9° | NaN° |
| C9 | C8 | C7 | H71 | 41.2° | 60.0° |
| C9 | C8 | C7 | H72 | 164.1° | 60.0° |
| H91 | C9 | C8 | C7 | 36.4° | 60.1° |
| H91 | C9 | C8 | H81 | 80.8° | 180.0° |
| H91 | C9 | C8 | H82 | 156.4° | 60.0° |
| H92 | C9 | C8 | C7 | 157.9° | 60.0° |
| H92 | C9 | C8 | H81 | 40.7° | 60.0° |
| H92 | C9 | C8 | H82 | 82.1° | 180.0° |
| C7 | C8 | H81 | H82 | 118.3° | 120.0° |
| C8 | C7 | C6 | H71 | 117.1° | 119.9° |
| C8 | C7 | C6 | H72 | 120.0° | 120.0° |
| C8 | C7 | H71 | H72 | 118.3° | 120.0° |
| C8 | C7 | C6 | C5 | 165.7° | 180.0° |
| C8 | C7 | C6 | H61 | 75.2° | 60.0° |
| C8 | C7 | C6 | H62 | 45.7° | 59.9° |
| H81 | C8 | C7 | C6 | 166.9° | 60.1° |
| H81 | C8 | C7 | H71 | 76.0° | 180.0° |
| H81 | C8 | C7 | H72 | 46.9° | 60.0° |
| H82 | C8 | C7 | C6 | 44.1° | 60.0° |
| H82 | C8 | C7 | H71 | 161.2° | 60.0° |
| H82 | C8 | C7 | H72 | 75.9° | NaN° |
| C6 | C7 | H71 | H72 | 118.2° | 120.0° |
| C7 | C6 | C5 | H61 | 119.1° | 120.0° |
| C7 | C6 | C5 | H62 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 119.4° | 120.0° |
| C7 | C6 | C5 | C4 | 61.1° | 180.0° |
| C7 | C6 | C5 | H51 | 58.3° | 60.0° |
| C7 | C6 | C5 | H52 | 178.9° | 60.0° |
| H71 | C7 | C6 | C5 | 48.5° | 60.0° |
| H71 | C7 | C6 | H61 | 167.6° | 180.0° |
| H71 | C7 | C6 | H62 | 71.5° | 60.0° |
| H72 | C7 | C6 | C5 | 74.3° | 60.0° |
| H72 | C7 | C6 | H61 | 44.8° | 60.0° |
| H72 | C7 | C6 | H62 | 165.7° | 180.0° |
| C5 | C6 | H61 | H62 | 119.4° | 120.0° |
| C6 | C5 | C4 | H51 | 119.4° | 120.1° |
| C6 | C5 | C4 | H52 | 120.0° | 120.0° |
| C6 | C5 | H51 | H52 | 119.6° | 120.0° |
| C6 | C5 | C4 | C3 | 166.4° | 180.0° |
| C6 | C5 | C4 | H41 | 49.9° | 59.9° |
| C6 | C5 | C4 | H42 | 73.6° | 60.0° |
| H61 | C6 | C5 | C4 | 179.8° | 60.0° |
| H61 | C6 | C5 | H51 | 60.8° | 180.0° |
| H61 | C6 | C5 | H52 | 59.8° | 60.0° |
| H62 | C6 | C5 | C4 | 58.9° | 60.0° |
| H62 | C6 | C5 | H51 | 178.3° | 60.0° |
| H62 | C6 | C5 | H52 | 61.1° | 179.9° |
| C4 | C5 | H51 | H52 | 119.6° | 120.0° |
| C5 | C4 | C3 | H41 | 116.5° | 120.0° |
| C5 | C4 | C3 | H42 | 120.0° | 120.0° |
| C5 | C4 | H41 | H42 | 117.8° | 120.0° |
| C5 | C4 | C3 | O8 | 160.7° | 65.0° |
| C5 | C4 | C3 | C2 | 80.3° | 175.0° |
| C5 | C4 | C3 | H3 | 40.1° | 55.0° |
| H51 | C5 | C4 | C3 | 74.2° | 59.9° |
| H51 | C5 | C4 | H41 | 169.3° | 180.0° |
| H51 | C5 | C4 | H42 | 45.8° | 60.1° |
| H52 | C5 | C4 | C3 | 46.4° | 60.0° |
| H52 | C5 | C4 | H41 | 70.1° | 60.1° |
| H52 | C5 | C4 | H42 | 166.4° | NaN° |
| C3 | C4 | H41 | H42 | 117.9° | 120.0° |
| C4 | C3 | O8 | C2 | 118.9° | 120.0° |
| C4 | C3 | O8 | H3 | 120.7° | 120.0° |
| C4 | C3 | C2 | H3 | 120.7° | 120.0° |
| C4 | C3 | O8 | HO8 | 20.6° | 60.0° |
| C4 | C3 | C2 | C1 | 169.7° | 175.0° |
| C4 | C3 | C2 | H21 | 71.4° | 65.0° |
| C4 | C3 | C2 | H22 | 49.7° | 55.1° |
| H41 | C4 | C3 | O8 | 82.8° | 55.0° |
| H41 | C4 | C3 | C2 | 36.3° | 65.0° |
| H41 | C4 | C3 | H3 | 156.6° | 175.0° |
| H42 | C4 | C3 | O8 | 40.7° | 174.9° |
| H42 | C4 | C3 | C2 | 159.8° | 55.0° |
| H42 | C4 | C3 | H3 | 79.9° | 65.0° |
| O8 | C3 | C2 | H3 | 120.7° | 120.0° |
| O8 | C3 | C2 | C1 | 51.1° | 65.0° |
| O8 | C3 | C2 | H21 | 169.9° | 54.9° |
| O8 | C3 | C2 | H22 | 68.9° | 175.0° |
| C2 | C3 | O8 | HO8 | 98.3° | 60.0° |
| C3 | C2 | C1 | H21 | 118.9° | 120.0° |
| C3 | C2 | C1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 119.3° | 120.0° |
| C3 | C2 | C1 | O1 | 117.7° | 180.0° |
| C3 | C2 | C1 | O | 62.2° | 0.0° |
| H3 | C3 | O8 | HO8 | 141.4° | 180.0° |
| H3 | C3 | C2 | C1 | 69.6° | 55.0° |
| H3 | C3 | C2 | H21 | 49.3° | 175.0° |
| H3 | C3 | C2 | H22 | 170.4° | 65.0° |
| C1 | C2 | H21 | H22 | 119.2° | 120.0° |
| C2 | C1 | O1 | O | 179.8° | 180.0° |
| C2 | C1 | O1 | HO1 | 179.8° | 180.0° |
| H21 | C2 | C1 | O1 | 1.2° | 60.0° |
| H21 | C2 | C1 | O | 179.0° | 120.0° |
| H22 | C2 | C1 | O1 | 122.3° | 60.0° |
| H22 | C2 | C1 | O | 57.8° | 120.0° |
| O | C1 | O1 | HO1 | 0.0° | 0.0° |
