VZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.21Å | 1.25Å | |
| C12 | O4 | sing | 1.34Å | 1.25Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C11 | C10 | 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 | |
| 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 | 1.54Å | |
| 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 | 1.54Å | |
| 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 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.45Å | 1.45Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | C1 | sing | 1.35Å | 1.37Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | HS1 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | O4 | 125.6° | 120.0° |
| O3 | C12 | C11 | 116.7° | 120.0° |
| O4 | C12 | C11 | 117.7° | 120.0° |
| C12 | O4 | HO4 | 109.5° | 117.0° |
| C12 | C11 | C10 | 111.7° | 109.5° |
| C12 | C11 | H111 | 108.7° | 109.5° |
| C12 | C11 | H112 | 108.2° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.4° |
| C10 | C11 | H112 | 108.2° | 109.5° |
| C11 | C10 | C9 | 111.5° | 109.5° |
| C11 | C10 | H101 | 108.8° | 109.4° |
| C11 | C10 | H102 | 108.4° | 109.5° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| C9 | C10 | H101 | 108.8° | 109.5° |
| C9 | C10 | H102 | 108.3° | 109.5° |
| C10 | C9 | C8 | 110.3° | 109.5° |
| C10 | C9 | H91 | 109.2° | 109.5° |
| C10 | C9 | H92 | 109.0° | 109.5° |
| H101 | C10 | H102 | 111.0° | 109.4° |
| C8 | C9 | H91 | 109.2° | 109.4° |
| C8 | C9 | H92 | 109.0° | 109.5° |
| C9 | C8 | C7 | 112.2° | 109.5° |
| C9 | C8 | H81 | 108.6° | 109.4° |
| C9 | C8 | H82 | 108.0° | 109.5° |
| H91 | C9 | H92 | 110.1° | 109.4° |
| C7 | C8 | H81 | 108.6° | 109.5° |
| C7 | C8 | H82 | 108.0° | 109.5° |
| C8 | C7 | C6 | 113.1° | 109.4° |
| C8 | C7 | H71 | 108.3° | 109.5° |
| C8 | C7 | H72 | 107.5° | 109.4° |
| H81 | C8 | H82 | 111.6° | 109.4° |
| C6 | C7 | H71 | 108.3° | 109.5° |
| C6 | C7 | H72 | 107.5° | 109.5° |
| C7 | C6 | C5 | 113.3° | 109.4° |
| C7 | C6 | H61 | 108.2° | 109.5° |
| C7 | C6 | H62 | 107.3° | 109.5° |
| H71 | C7 | H72 | 112.3° | 109.5° |
| C5 | C6 | H61 | 108.2° | 109.5° |
| C5 | C6 | H62 | 107.3° | 109.4° |
| C6 | C5 | C4 | 110.6° | 109.5° |
| C6 | C5 | H51 | 109.1° | 109.5° |
| C6 | C5 | H52 | 108.9° | 109.5° |
| H61 | C6 | H62 | 112.6° | 109.5° |
| C4 | C5 | H51 | 109.1° | 109.5° |
| C4 | C5 | H52 | 108.9° | 109.4° |
| C5 | C4 | C3 | 112.3° | 109.5° |
| C5 | C4 | H41 | 108.5° | 109.5° |
| C5 | C4 | H42 | 107.9° | 109.4° |
| H51 | C5 | H52 | 110.3° | 109.5° |
| C3 | C4 | H41 | 108.5° | 109.5° |
| C3 | C4 | H42 | 107.9° | 109.5° |
| C4 | C3 | C2 | 111.8° | 109.5° |
| C4 | C3 | H31 | 108.7° | 109.5° |
| C4 | C3 | H32 | 108.2° | 109.5° |
| H41 | C4 | H42 | 111.7° | 109.5° |
| C2 | C3 | H31 | 108.7° | 109.4° |
| C2 | C3 | H32 | 108.2° | 109.5° |
| C3 | C2 | O2 | 112.6° | 109.5° |
| C3 | C2 | H21 | 108.4° | 109.4° |
| C3 | C2 | H22 | 107.7° | 109.5° |
| H31 | C3 | H32 | 111.3° | 109.4° |
| O2 | C2 | H21 | 108.4° | 109.5° |
| O2 | C2 | H22 | 107.7° | 109.5° |
| C2 | O2 | C1 | 111.5° | 117.0° |
| H21 | C2 | H22 | 112.0° | 109.4° |
| O2 | C1 | O1 | 120.8° | 120.0° |
| O2 | C1 | S1 | 120.4° | 120.0° |
| O1 | C1 | S1 | 118.7° | 120.0° |
| C1 | S1 | HS1 | 109.5° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | O4 | C11 | 179.9° | 179.8° |
| O3 | C12 | O4 | HO4 | 0.0° | 0.0° |
| O3 | C12 | C11 | C10 | 138.2° | 0.0° |
| O3 | C12 | C11 | H111 | 18.2° | 120.0° |
| O3 | C12 | C11 | H112 | 102.7° | 120.0° |
| O4 | C12 | C11 | C10 | 41.9° | 179.8° |
| O4 | C12 | C11 | H111 | 161.9° | 60.3° |
| O4 | C12 | C11 | H112 | 77.2° | 59.7° |
| C11 | C12 | O4 | HO4 | 179.9° | 179.7° |
| C12 | C11 | C10 | H111 | 120.0° | 120.0° |
| C12 | C11 | C10 | H112 | 119.0° | 120.0° |
| C12 | C11 | H111 | H112 | 119.0° | 120.0° |
| C12 | C11 | C10 | C9 | 116.0° | 180.0° |
| C12 | C11 | C10 | H101 | 4.1° | 60.0° |
| C12 | C11 | C10 | H102 | 124.9° | 60.0° |
| C10 | C11 | H111 | H112 | 119.1° | 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 | 96.1° | 180.0° |
| C11 | C10 | C9 | H91 | 23.9° | 60.0° |
| C11 | C10 | C9 | H92 | 144.3° | 60.0° |
| H111 | C11 | C10 | C9 | 124.1° | 60.0° |
| H111 | C11 | C10 | H101 | 115.9° | 180.0° |
| H111 | C11 | C10 | H102 | 4.9° | 60.1° |
| H112 | C11 | C10 | C9 | 3.1° | 60.0° |
| H112 | C11 | C10 | H101 | 123.1° | 60.0° |
| H112 | C11 | C10 | H102 | 116.1° | 180.0° |
| C9 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | C9 | C8 | H91 | 120.0° | 120.0° |
| C10 | C9 | C8 | H92 | 119.6° | 120.0° |
| C10 | C9 | H91 | H92 | 119.7° | 120.0° |
| C10 | C9 | C8 | C7 | 135.9° | 180.0° |
| C10 | C9 | C8 | H81 | 15.9° | 60.0° |
| C10 | C9 | C8 | H82 | 105.3° | 59.9° |
| H101 | C10 | C9 | C8 | 143.9° | 60.0° |
| H101 | C10 | C9 | H91 | 96.1° | 180.0° |
| H101 | C10 | C9 | H92 | 24.3° | 60.0° |
| H102 | C10 | C9 | C8 | 23.1° | 60.0° |
| H102 | C10 | C9 | H91 | 143.1° | 60.0° |
| H102 | C10 | C9 | H92 | 96.5° | 180.0° |
| C8 | C9 | H91 | H92 | 119.7° | 120.0° |
| C9 | C8 | C7 | H81 | 120.0° | 120.0° |
| C9 | C8 | C7 | H82 | 118.8° | 120.1° |
| C9 | C8 | H81 | H82 | 118.9° | 120.0° |
| C9 | C8 | C7 | C6 | 84.5° | 180.0° |
| C9 | C8 | C7 | H71 | 35.5° | 60.1° |
| C9 | C8 | C7 | H72 | 157.1° | 60.0° |
| H91 | C9 | C8 | C7 | 104.1° | 60.0° |
| H91 | C9 | C8 | H81 | 135.9° | 180.0° |
| H91 | C9 | C8 | H82 | 14.8° | 60.1° |
| H92 | C9 | C8 | C7 | 16.3° | 60.0° |
| H92 | C9 | C8 | H81 | 103.7° | 60.0° |
| H92 | C9 | C8 | H82 | 135.1° | 180.0° |
| C7 | C8 | H81 | H82 | 118.9° | 120.0° |
| C8 | C7 | C6 | H71 | 120.0° | 120.0° |
| C8 | C7 | C6 | H72 | 118.4° | 119.9° |
| C8 | C7 | H71 | H72 | 118.5° | 120.0° |
| C8 | C7 | C6 | C5 | 36.5° | 180.0° |
| C8 | C7 | C6 | H61 | 83.5° | 60.0° |
| C8 | C7 | C6 | H62 | 154.8° | 60.1° |
| H81 | C8 | C7 | C6 | 155.5° | 60.0° |
| H81 | C8 | C7 | H71 | 84.5° | 180.0° |
| H81 | C8 | C7 | H72 | 37.1° | 60.0° |
| H82 | C8 | C7 | C6 | 34.3° | 60.0° |
| H82 | C8 | C7 | H71 | 154.3° | 60.0° |
| H82 | C8 | C7 | H72 | 84.1° | 180.0° |
| C6 | C7 | H71 | H72 | 118.5° | 120.1° |
| C7 | C6 | C5 | H61 | 120.0° | 120.0° |
| C7 | C6 | C5 | H62 | 118.3° | 120.0° |
| C7 | C6 | H61 | H62 | 118.4° | 120.0° |
| C7 | C6 | C5 | C4 | 122.7° | 180.0° |
| C7 | C6 | C5 | H51 | 117.3° | 60.0° |
| C7 | C6 | C5 | H52 | 3.1° | 60.1° |
| H71 | C7 | C6 | C5 | 156.5° | 60.0° |
| H71 | C7 | C6 | H61 | 36.5° | 180.0° |
| H71 | C7 | C6 | H62 | 85.2° | 59.9° |
| H72 | C7 | C6 | C5 | 82.0° | 60.1° |
| H72 | C7 | C6 | H61 | 158.0° | 60.0° |
| H72 | C7 | C6 | H62 | 36.3° | 180.0° |
| C5 | C6 | H61 | H62 | 118.4° | 120.0° |
| C6 | C5 | C4 | H51 | 120.0° | 120.1° |
| C6 | C5 | C4 | H52 | 119.6° | 119.9° |
| C6 | C5 | H51 | H52 | 119.5° | 120.0° |
| C6 | C5 | C4 | C3 | 175.4° | 180.0° |
| C6 | C5 | C4 | H41 | 55.4° | 60.0° |
| C6 | C5 | C4 | H42 | 65.9° | 60.1° |
| H61 | C6 | C5 | C4 | 2.7° | 60.0° |
| H61 | C6 | C5 | H51 | 122.7° | 180.0° |
| H61 | C6 | C5 | H52 | 116.9° | 60.0° |
| H62 | C6 | C5 | C4 | 119.1° | 60.0° |
| H62 | C6 | C5 | H51 | 0.9° | 60.0° |
| H62 | C6 | C5 | H52 | 121.4° | 180.0° |
| C4 | C5 | H51 | H52 | 119.6° | 120.0° |
| C5 | C4 | C3 | H41 | 120.0° | 120.0° |
| C5 | C4 | C3 | H42 | 118.8° | 119.9° |
| C5 | C4 | H41 | H42 | 118.9° | 120.0° |
| C5 | C4 | C3 | C2 | 84.3° | 180.0° |
| C5 | C4 | C3 | H31 | 35.7° | 60.0° |
| C5 | C4 | C3 | H32 | 156.7° | 60.0° |
| H51 | C5 | C4 | C3 | 64.7° | 60.0° |
| H51 | C5 | C4 | H41 | 175.4° | 180.0° |
| H51 | C5 | C4 | H42 | 54.1° | 60.0° |
| H52 | C5 | C4 | C3 | 55.8° | 60.0° |
| H52 | C5 | C4 | H41 | 64.2° | 60.0° |
| H52 | C5 | C4 | H42 | 174.6° | NaN° |
| C3 | C4 | H41 | H42 | 118.8° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 120.0° |
| C4 | C3 | C2 | H32 | 119.0° | 120.0° |
| C4 | C3 | H31 | H32 | 119.0° | 120.0° |
| C4 | C3 | C2 | O2 | 71.2° | 180.0° |
| C4 | C3 | C2 | H21 | 48.8° | 60.0° |
| C4 | C3 | C2 | H22 | 170.1° | 60.0° |
| H41 | C4 | C3 | C2 | 155.7° | 60.1° |
| H41 | C4 | C3 | H31 | 84.3° | 180.0° |
| H41 | C4 | C3 | H32 | 36.7° | 60.0° |
| H42 | C4 | C3 | C2 | 34.5° | 60.0° |
| H42 | C4 | C3 | H31 | 154.5° | 60.0° |
| H42 | C4 | C3 | H32 | 84.5° | 180.0° |
| C2 | C3 | H31 | H32 | 119.0° | 120.0° |
| C3 | C2 | O2 | H21 | 120.0° | 120.0° |
| C3 | C2 | O2 | H22 | 118.6° | 120.0° |
| C3 | C2 | H21 | H22 | 118.7° | 120.0° |
| C3 | C2 | O2 | C1 | 168.4° | 180.0° |
| H31 | C3 | C2 | O2 | 168.8° | 60.0° |
| H31 | C3 | C2 | H21 | 71.2° | 180.0° |
| H31 | C3 | C2 | H22 | 50.1° | 60.1° |
| H32 | C3 | C2 | O2 | 47.8° | 60.0° |
| H32 | C3 | C2 | H21 | 167.8° | 60.1° |
| H32 | C3 | C2 | H22 | 70.9° | NaN° |
| O2 | C2 | H21 | H22 | 118.7° | 120.0° |
| C2 | O2 | C1 | O1 | 55.7° | 0.1° |
| C2 | O2 | C1 | S1 | 124.4° | 180.0° |
| H21 | C2 | O2 | C1 | 71.6° | 60.0° |
| H22 | C2 | O2 | C1 | 49.8° | 60.0° |
| O2 | C1 | O1 | S1 | 179.8° | 179.9° |
| O2 | C1 | S1 | HS1 | 22.9° | 180.0° |
| O1 | C1 | S1 | HS1 | 157.3° | 0.0° |
