MDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | doub | 1.21Å | 1.25Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| 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 | 1.52Å | |
| 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 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.81Å | 1.82Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| S1 | HS1 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | C10 | 116.8° | 120.0° |
| O1 | C11 | O2 | 126.3° | 120.0° |
| C10 | C11 | O2 | 117.0° | 120.0° |
| C11 | C10 | C9 | 109.6° | 109.5° |
| C11 | C10 | H101 | 109.4° | 109.5° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C11 | O2 | HO2 | 109.5° | 117.0° |
| C9 | C10 | H101 | 109.4° | 109.5° |
| C9 | C10 | H102 | 109.4° | 109.4° |
| C10 | C9 | C8 | 109.8° | 109.5° |
| C10 | C9 | H91 | 109.4° | 109.5° |
| C10 | C9 | H92 | 109.3° | 109.4° |
| H101 | C10 | H102 | 109.6° | 109.5° |
| C8 | C9 | H91 | 109.3° | 109.5° |
| C8 | C9 | H92 | 109.3° | 109.5° |
| C9 | C8 | C7 | 109.5° | 109.5° |
| C9 | C8 | H81 | 109.5° | 109.5° |
| C9 | C8 | H82 | 109.4° | 109.5° |
| H91 | C9 | H92 | 109.7° | 109.5° |
| C7 | C8 | H81 | 109.4° | 109.5° |
| C7 | C8 | H82 | 109.4° | 109.5° |
| C8 | C7 | C6 | 110.3° | 109.5° |
| C8 | C7 | H71 | 109.2° | 109.5° |
| C8 | C7 | H72 | 109.0° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| C6 | C7 | H71 | 109.2° | 109.5° |
| C6 | C7 | H72 | 109.0° | 109.4° |
| C7 | C6 | C5 | 111.8° | 109.5° |
| C7 | C6 | H61 | 108.7° | 109.5° |
| C7 | C6 | H62 | 108.2° | 109.5° |
| H71 | C7 | H72 | 110.1° | 109.5° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.2° | 109.4° |
| C6 | C5 | C4 | 112.0° | 109.5° |
| C6 | C5 | H51 | 108.6° | 109.5° |
| C6 | C5 | H52 | 108.1° | 109.5° |
| H61 | C6 | H62 | 111.3° | 109.5° |
| C4 | C5 | H51 | 108.6° | 109.5° |
| C4 | C5 | H52 | 108.1° | 109.5° |
| C5 | C4 | C3 | 110.1° | 109.4° |
| C5 | C4 | H41 | 109.3° | 109.5° |
| C5 | C4 | H42 | 109.1° | 109.5° |
| H51 | C5 | H52 | 111.5° | 109.4° |
| C3 | C4 | H41 | 109.2° | 109.4° |
| C3 | C4 | H42 | 109.1° | 109.5° |
| C4 | C3 | C2 | 110.1° | 109.4° |
| C4 | C3 | H31 | 109.3° | 109.4° |
| C4 | C3 | H32 | 109.1° | 109.5° |
| H41 | C4 | H42 | 110.0° | 109.5° |
| C2 | C3 | H31 | 109.3° | 109.5° |
| C2 | C3 | H32 | 109.1° | 109.5° |
| C3 | C2 | C1 | 109.5° | 109.4° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C3 | C2 | H22 | 109.5° | 109.5° |
| H31 | C3 | H32 | 110.0° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.4° |
| C2 | C1 | S1 | 114.3° | 109.4° |
| C2 | C1 | H11 | 107.9° | 109.5° |
| C2 | C1 | H12 | 106.8° | 109.4° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| S1 | C1 | H11 | 107.9° | 109.5° |
| S1 | C1 | H12 | 106.8° | 109.5° |
| C1 | S1 | HS1 | 109.5° | 103.0° |
| H11 | C1 | H12 | 113.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | C10 | O2 | 179.7° | 179.7° |
| O1 | C11 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C11 | C10 | C9 | 75.8° | 0.0° |
| O1 | C11 | C10 | H101 | 164.2° | 120.0° |
| O1 | C11 | C10 | H102 | 44.2° | 120.0° |
| C10 | C11 | O2 | HO2 | 179.7° | 179.8° |
| C11 | C10 | C9 | H101 | 120.0° | 120.1° |
| C11 | C10 | C9 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 120.0° | 120.0° |
| C11 | C10 | C9 | C8 | 176.2° | 180.0° |
| C11 | C10 | C9 | H91 | 63.8° | 60.0° |
| C11 | C10 | C9 | H92 | 56.3° | 60.0° |
| O2 | C11 | C10 | C9 | 104.5° | 179.7° |
| O2 | C11 | C10 | H101 | 15.5° | 60.3° |
| O2 | C11 | C10 | H102 | 135.6° | 59.8° |
| C9 | C10 | H101 | H102 | 120.0° | 119.9° |
| C10 | C9 | C8 | H91 | 120.0° | 120.0° |
| C10 | C9 | C8 | H92 | 119.9° | 120.0° |
| C10 | C9 | H91 | H92 | 119.9° | 120.0° |
| C10 | C9 | C8 | C7 | 89.9° | 180.0° |
| C10 | C9 | C8 | H81 | 30.1° | 60.0° |
| C10 | C9 | C8 | H82 | 150.1° | 60.0° |
| H101 | C10 | C9 | C8 | 56.2° | 60.0° |
| H101 | C10 | C9 | H91 | 176.2° | 180.0° |
| H101 | C10 | C9 | H92 | 63.7° | 60.0° |
| H102 | C10 | C9 | C8 | 63.8° | 60.0° |
| H102 | C10 | C9 | H91 | 56.1° | 60.0° |
| H102 | C10 | C9 | H92 | 176.3° | 180.0° |
| C8 | C9 | H91 | H92 | 119.9° | 120.0° |
| C9 | C8 | C7 | H81 | 120.0° | 120.0° |
| C9 | C8 | C7 | H82 | 120.0° | 120.0° |
| C9 | C8 | H81 | H82 | 120.0° | 120.0° |
| C9 | C8 | C7 | C6 | 102.0° | 180.0° |
| C9 | C8 | C7 | H71 | 18.0° | 60.0° |
| C9 | C8 | C7 | H72 | 138.3° | 60.0° |
| H91 | C9 | C8 | C7 | 150.1° | 60.0° |
| H91 | C9 | C8 | H81 | 89.9° | 180.0° |
| H91 | C9 | C8 | H82 | 30.1° | 60.0° |
| H92 | C9 | C8 | C7 | 30.0° | 60.0° |
| H92 | C9 | C8 | H81 | 150.0° | 60.0° |
| H92 | C9 | C8 | H82 | 90.0° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C8 | C7 | C6 | H71 | 120.0° | 120.0° |
| C8 | C7 | C6 | H72 | 119.7° | 120.0° |
| C8 | C7 | H71 | H72 | 119.7° | 120.0° |
| C8 | C7 | C6 | C5 | 82.5° | 180.0° |
| C8 | C7 | C6 | H61 | 37.5° | 60.0° |
| C8 | C7 | C6 | H62 | 158.4° | 60.0° |
| H81 | C8 | C7 | C6 | 138.0° | 60.0° |
| H81 | C8 | C7 | H71 | 102.0° | 180.0° |
| H81 | C8 | C7 | H72 | 18.3° | 59.9° |
| H82 | C8 | C7 | C6 | 18.0° | 60.0° |
| H82 | C8 | C7 | H71 | 138.0° | 60.0° |
| H82 | C8 | C7 | H72 | 101.7° | 179.9° |
| C6 | C7 | H71 | H72 | 119.7° | 119.9° |
| C7 | C6 | C5 | H61 | 120.0° | 120.1° |
| C7 | C6 | C5 | H62 | 119.0° | 120.0° |
| C7 | C6 | H61 | H62 | 119.0° | 120.0° |
| C7 | C6 | C5 | C4 | 68.3° | 180.0° |
| C7 | C6 | C5 | H51 | 51.7° | 59.9° |
| C7 | C6 | C5 | H52 | 172.8° | 60.0° |
| H71 | C7 | C6 | C5 | 157.5° | 60.0° |
| H71 | C7 | C6 | H61 | 82.6° | NaN° |
| H71 | C7 | C6 | H62 | 38.4° | 60.0° |
| H72 | C7 | C6 | C5 | 37.1° | 60.0° |
| H72 | C7 | C6 | H61 | 157.1° | 60.0° |
| H72 | C7 | C6 | H62 | 81.9° | 180.0° |
| C5 | C6 | H61 | H62 | 119.0° | 119.9° |
| C6 | C5 | C4 | H51 | 120.0° | 120.0° |
| C6 | C5 | C4 | H52 | 118.9° | 120.0° |
| C6 | C5 | H51 | H52 | 119.0° | 120.0° |
| C6 | C5 | C4 | C3 | 124.7° | 180.0° |
| C6 | C5 | C4 | H41 | 115.3° | 60.0° |
| C6 | C5 | C4 | H42 | 5.0° | 60.0° |
| H61 | C6 | C5 | C4 | 171.7° | 60.0° |
| H61 | C6 | C5 | H51 | 68.3° | 180.0° |
| H61 | C6 | C5 | H52 | 52.8° | 60.1° |
| H62 | C6 | C5 | C4 | 50.7° | 60.0° |
| H62 | C6 | C5 | H51 | 170.7° | 60.0° |
| H62 | C6 | C5 | H52 | 68.2° | 180.0° |
| C4 | C5 | H51 | H52 | 119.0° | 120.0° |
| C5 | C4 | C3 | H41 | 120.0° | 119.9° |
| C5 | C4 | C3 | H42 | 119.8° | 120.0° |
| C5 | C4 | H41 | H42 | 119.8° | 120.0° |
| C5 | C4 | C3 | C2 | 86.0° | 180.0° |
| C5 | C4 | C3 | H31 | 154.0° | 60.1° |
| C5 | C4 | C3 | H32 | 33.7° | 60.0° |
| H51 | C5 | C4 | C3 | 4.7° | 60.0° |
| H51 | C5 | C4 | H41 | 124.7° | 180.0° |
| H51 | C5 | C4 | H42 | 115.0° | 60.0° |
| H52 | C5 | C4 | C3 | 116.4° | 59.9° |
| H52 | C5 | C4 | H41 | 3.6° | 60.0° |
| H52 | C5 | C4 | H42 | 123.9° | 180.0° |
| C3 | C4 | H41 | H42 | 119.7° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 119.9° |
| C4 | C3 | C2 | H32 | 119.7° | 120.1° |
| C4 | C3 | H31 | H32 | 119.7° | 120.1° |
| C4 | C3 | C2 | C1 | 58.6° | 180.0° |
| C4 | C3 | C2 | H21 | 178.6° | 60.1° |
| C4 | C3 | C2 | H22 | 61.4° | 60.0° |
| H41 | C4 | C3 | C2 | 34.0° | 60.1° |
| H41 | C4 | C3 | H31 | 86.0° | 180.0° |
| H41 | C4 | C3 | H32 | 153.7° | 60.0° |
| H42 | C4 | C3 | C2 | 154.2° | 60.0° |
| H42 | C4 | C3 | H31 | 34.2° | 60.0° |
| H42 | C4 | C3 | H32 | 86.0° | 180.0° |
| C2 | C3 | H31 | H32 | 119.7° | 120.0° |
| C3 | C2 | C1 | H21 | 120.0° | 120.0° |
| C3 | C2 | C1 | H22 | 120.0° | 120.0° |
| C3 | C2 | H21 | H22 | 120.0° | 120.1° |
| C3 | C2 | C1 | S1 | 167.1° | 180.0° |
| C3 | C2 | C1 | H11 | 47.1° | 60.0° |
| C3 | C2 | C1 | H12 | 75.1° | 60.0° |
| H31 | C3 | C2 | C1 | 61.4° | 60.0° |
| H31 | C3 | C2 | H21 | 58.6° | 180.0° |
| H31 | C3 | C2 | H22 | 178.6° | 59.9° |
| H32 | C3 | C2 | C1 | 178.3° | 60.0° |
| H32 | C3 | C2 | H21 | 61.7° | 60.0° |
| H32 | C3 | C2 | H22 | 58.3° | 179.9° |
| C1 | C2 | H21 | H22 | 120.0° | 120.0° |
| C2 | C1 | S1 | H11 | 120.0° | 120.0° |
| C2 | C1 | S1 | H12 | 117.8° | 119.9° |
| C2 | C1 | H11 | H12 | 118.0° | 120.0° |
| C2 | C1 | S1 | HS1 | 80.4° | 180.0° |
| H21 | C2 | C1 | S1 | 72.9° | 60.0° |
| H21 | C2 | C1 | H11 | 167.1° | 180.0° |
| H21 | C2 | C1 | H12 | 45.0° | 60.0° |
| H22 | C2 | C1 | S1 | 47.1° | 60.0° |
| H22 | C2 | C1 | H11 | 72.9° | 60.0° |
| H22 | C2 | C1 | H12 | 164.9° | 180.0° |
| S1 | C1 | H11 | H12 | 118.1° | 120.0° |
| H11 | C1 | S1 | HS1 | 159.6° | 60.0° |
| H12 | C1 | S1 | HS1 | 37.5° | 60.1° |
