UDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| 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 | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.45Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | C1 | sing | 1.35Å | 1.37Å | |
| C1 | S1 | sing | 1.76Å | 1.72Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| S1 | HS1 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.5° |
| C11 | C10 | C9 | 111.4° | 109.5° |
| C11 | C10 | H101 | 108.8° | 109.5° |
| C11 | C10 | H102 | 108.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C9 | C10 | H101 | 108.9° | 109.4° |
| C9 | C10 | H102 | 108.4° | 109.4° |
| C10 | C9 | C8 | 111.6° | 109.5° |
| C10 | C9 | H91 | 108.8° | 109.5° |
| C10 | C9 | H92 | 108.3° | 109.4° |
| H101 | C10 | H102 | 111.0° | 109.5° |
| C8 | C9 | H91 | 108.8° | 109.5° |
| C8 | C9 | H92 | 108.3° | 109.5° |
| C9 | C8 | C7 | 111.8° | 109.5° |
| C9 | C8 | H81 | 108.7° | 109.5° |
| C9 | C8 | H82 | 108.2° | 109.5° |
| H91 | C9 | H92 | 111.1° | 109.5° |
| C7 | C8 | H81 | 108.7° | 109.5° |
| C7 | C8 | H82 | 108.1° | 109.5° |
| C8 | C7 | C6 | 113.1° | 109.5° |
| C8 | C7 | H71 | 108.3° | 109.5° |
| C8 | C7 | H72 | 107.5° | 109.5° |
| H81 | C8 | H82 | 111.3° | 109.4° |
| C6 | C7 | H71 | 108.3° | 109.5° |
| C6 | C7 | H72 | 107.5° | 109.5° |
| C7 | C6 | C5 | 110.6° | 109.5° |
| C7 | C6 | H61 | 109.1° | 109.5° |
| C7 | C6 | H62 | 108.9° | 109.5° |
| H71 | C7 | H72 | 112.3° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.5° |
| C6 | C5 | C4 | 112.7° | 109.5° |
| C6 | C5 | H51 | 108.4° | 109.4° |
| C6 | C5 | H52 | 107.7° | 109.4° |
| H61 | C6 | H62 | 110.3° | 109.4° |
| C4 | C5 | H51 | 108.4° | 109.5° |
| C4 | C5 | H52 | 107.7° | 109.5° |
| C5 | C4 | C3 | 110.0° | 109.5° |
| C5 | C4 | H41 | 109.3° | 109.4° |
| C5 | C4 | H42 | 109.2° | 109.4° |
| H51 | C5 | H52 | 112.0° | 109.5° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C3 | C4 | H42 | 109.2° | 109.5° |
| C4 | C3 | C2 | 112.6° | 109.5° |
| C4 | C3 | H31 | 108.4° | 109.4° |
| C4 | C3 | H32 | 107.7° | 109.5° |
| H41 | C4 | H42 | 109.9° | 109.5° |
| C2 | C3 | H31 | 108.5° | 109.4° |
| C2 | C3 | H32 | 107.7° | 109.5° |
| C3 | C2 | O2 | 110.6° | 109.5° |
| C3 | C2 | H21 | 109.1° | 109.5° |
| C3 | C2 | H22 | 108.9° | 109.5° |
| H31 | C3 | H32 | 112.0° | 109.5° |
| O2 | C2 | H21 | 109.1° | 109.4° |
| O2 | C2 | H22 | 108.8° | 109.5° |
| C2 | O2 | C1 | 115.4° | 117.1° |
| H21 | C2 | H22 | 110.4° | 109.4° |
| O2 | C1 | S1 | 120.4° | 120.0° |
| O2 | C1 | O1 | 122.2° | 120.0° |
| S1 | C1 | O1 | 117.5° | 120.0° |
| C1 | S1 | HS1 | 109.5° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C10 | C9 | H101 | 120.0° | 120.0° |
| C11 | C10 | C9 | H102 | 119.2° | 120.0° |
| C11 | C10 | H101 | H102 | 119.2° | 120.0° |
| C11 | C10 | C9 | C8 | 149.9° | 180.0° |
| C11 | C10 | C9 | H91 | 29.9° | 60.0° |
| C11 | C10 | C9 | H92 | 91.0° | 60.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | C10 | C9 | 133.8° | 60.0° |
| H111 | C11 | C10 | H101 | 13.8° | 60.0° |
| H111 | C11 | C10 | H102 | 107.0° | 180.0° |
| H112 | C11 | C10 | C9 | 13.8° | 60.0° |
| H112 | C11 | C10 | H101 | 106.2° | 179.9° |
| H112 | C11 | C10 | H102 | 133.0° | 60.0° |
| H113 | C11 | C10 | C9 | 106.2° | 180.0° |
| H113 | C11 | C10 | H101 | 133.8° | 60.0° |
| H113 | C11 | C10 | H102 | 13.0° | 60.0° |
| C9 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C9 | C8 | H91 | 120.0° | 120.0° |
| C10 | C9 | C8 | H92 | 119.1° | 120.0° |
| C10 | C9 | H91 | H92 | 119.1° | 120.0° |
| C10 | C9 | C8 | C7 | 170.1° | 180.0° |
| C10 | C9 | C8 | H81 | 69.9° | 60.0° |
| C10 | C9 | C8 | H82 | 51.2° | 60.0° |
| H101 | C10 | C9 | C8 | 90.2° | 60.0° |
| H101 | C10 | C9 | H91 | 149.8° | 180.0° |
| H101 | C10 | C9 | H92 | 29.0° | 60.0° |
| H102 | C10 | C9 | C8 | 30.7° | 60.0° |
| H102 | C10 | C9 | H91 | 89.3° | 60.0° |
| H102 | C10 | C9 | H92 | 149.8° | 180.0° |
| C8 | C9 | H91 | H92 | 119.2° | 120.0° |
| C9 | C8 | C7 | H81 | 120.0° | 120.0° |
| C9 | C8 | C7 | H82 | 119.0° | 120.0° |
| C9 | C8 | H81 | H82 | 119.0° | 119.9° |
| C9 | C8 | C7 | C6 | 87.1° | 180.0° |
| C9 | C8 | C7 | H71 | 32.9° | 60.0° |
| C9 | C8 | C7 | H72 | 154.5° | 60.0° |
| H91 | C9 | C8 | C7 | 50.1° | 60.0° |
| H91 | C9 | C8 | H81 | 170.1° | 180.0° |
| H91 | C9 | C8 | H82 | 68.9° | 60.0° |
| H92 | C9 | C8 | C7 | 70.8° | 60.0° |
| H92 | C9 | C8 | H81 | 49.2° | 60.0° |
| H92 | C9 | C8 | H82 | 170.3° | 179.9° |
| C7 | C8 | H81 | H82 | 119.0° | 120.1° |
| C8 | C7 | C6 | H71 | 120.0° | 120.0° |
| C8 | C7 | C6 | H72 | 118.5° | 120.0° |
| C8 | C7 | H71 | H72 | 118.5° | 120.0° |
| C8 | C7 | C6 | C5 | 145.3° | 180.0° |
| C8 | C7 | C6 | H61 | 25.3° | 60.0° |
| C8 | C7 | C6 | H62 | 95.2° | 60.0° |
| H81 | C8 | C7 | C6 | 152.9° | 60.0° |
| H81 | C8 | C7 | H71 | 87.1° | 180.0° |
| H81 | C8 | C7 | H72 | 34.5° | 60.0° |
| H82 | C8 | C7 | C6 | 31.9° | 60.0° |
| H82 | C8 | C7 | H71 | 151.9° | 60.0° |
| H82 | C8 | C7 | H72 | 86.5° | 180.0° |
| C6 | C7 | H71 | H72 | 118.5° | 120.0° |
| C7 | C6 | C5 | H61 | 120.0° | 120.0° |
| C7 | C6 | C5 | H62 | 119.6° | 120.1° |
| C7 | C6 | H61 | H62 | 119.5° | 120.0° |
| C7 | C6 | C5 | C4 | 159.0° | NaN° |
| C7 | C6 | C5 | H51 | 39.1° | 60.0° |
| C7 | C6 | C5 | H52 | 82.3° | 60.0° |
| H71 | C7 | C6 | C5 | 94.7° | 60.0° |
| H71 | C7 | C6 | H61 | 145.3° | 180.0° |
| H71 | C7 | C6 | H62 | 24.8° | 60.0° |
| H72 | C7 | C6 | C5 | 26.8° | 60.0° |
| H72 | C7 | C6 | H61 | 93.2° | 60.0° |
| H72 | C7 | C6 | H62 | 146.4° | 180.0° |
| C5 | C6 | H61 | H62 | 119.5° | 119.9° |
| C6 | C5 | C4 | H51 | 120.0° | 120.0° |
| C6 | C5 | C4 | H52 | 118.6° | 120.0° |
| C6 | C5 | H51 | H52 | 118.7° | 119.9° |
| C6 | C5 | C4 | C3 | 177.2° | 180.0° |
| C6 | C5 | C4 | H41 | 57.2° | 60.0° |
| C6 | C5 | C4 | H42 | 63.0° | 60.0° |
| H61 | C6 | C5 | C4 | 81.0° | 60.0° |
| H61 | C6 | C5 | H51 | 159.0° | 180.0° |
| H61 | C6 | C5 | H52 | 37.7° | 60.1° |
| H62 | C6 | C5 | C4 | 39.5° | 59.9° |
| H62 | C6 | C5 | H51 | 80.5° | 60.1° |
| H62 | C6 | C5 | H52 | 158.1° | 180.0° |
| C4 | C5 | H51 | H52 | 118.7° | 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 | 167.5° | 180.0° |
| C5 | C4 | C3 | H31 | 47.5° | 60.0° |
| C5 | C4 | C3 | H32 | 73.9° | 60.0° |
| H51 | C5 | C4 | C3 | 62.8° | 60.0° |
| H51 | C5 | C4 | H41 | 177.2° | 180.0° |
| H51 | C5 | C4 | H42 | 57.0° | 60.0° |
| H52 | C5 | C4 | C3 | 58.6° | 60.0° |
| H52 | C5 | C4 | H41 | 61.4° | 60.0° |
| H52 | C5 | C4 | H42 | 178.4° | 180.0° |
| C3 | C4 | H41 | H42 | 119.8° | 120.1° |
| C4 | C3 | C2 | H31 | 120.0° | 119.9° |
| C4 | C3 | C2 | H32 | 118.6° | 120.1° |
| C4 | C3 | H31 | H32 | 118.7° | 120.0° |
| C4 | C3 | C2 | O2 | 128.9° | 180.0° |
| C4 | C3 | C2 | H21 | 9.0° | 60.0° |
| C4 | C3 | C2 | H22 | 111.5° | 59.9° |
| H41 | C4 | C3 | C2 | 72.5° | 60.1° |
| H41 | C4 | C3 | H31 | 167.5° | 180.0° |
| H41 | C4 | C3 | H32 | 46.1° | 60.0° |
| H42 | C4 | C3 | C2 | 47.7° | 60.0° |
| H42 | C4 | C3 | H31 | 72.3° | 60.0° |
| H42 | C4 | C3 | H32 | 166.4° | 179.9° |
| C2 | C3 | H31 | H32 | 118.7° | 120.1° |
| C3 | C2 | O2 | H21 | 120.0° | 120.0° |
| C3 | C2 | O2 | H22 | 119.5° | 120.1° |
| C3 | C2 | H21 | H22 | 119.6° | 120.0° |
| C3 | C2 | O2 | C1 | 147.8° | 180.0° |
| H31 | C3 | C2 | O2 | 111.1° | 60.1° |
| H31 | C3 | C2 | H21 | 129.0° | 180.0° |
| H31 | C3 | C2 | H22 | 8.5° | 60.0° |
| H32 | C3 | C2 | O2 | 10.3° | 60.0° |
| H32 | C3 | C2 | H21 | 109.7° | 60.0° |
| H32 | C3 | C2 | H22 | 129.8° | 180.0° |
| O2 | C2 | H21 | H22 | 119.6° | 119.9° |
| C2 | O2 | C1 | S1 | 33.6° | 180.0° |
| C2 | O2 | C1 | O1 | 146.7° | 0.0° |
| H21 | C2 | O2 | C1 | 92.3° | 60.0° |
| H22 | C2 | O2 | C1 | 28.2° | 60.0° |
| O2 | C1 | S1 | O1 | 179.7° | 180.0° |
| O2 | C1 | S1 | HS1 | 6.2° | 180.0° |
| O1 | C1 | S1 | HS1 | 173.5° | 0.0° |
