DAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.38Å | |
| C1 | S | sing | 1.76Å | 1.77Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| S | C1' | sing | 1.81Å | 1.78Å | |
| C1' | C2' | sing | 1.53Å | 1.49Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.11Å | |
| C2' | N3' | sing | 1.46Å | 1.45Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| N3' | C4' | sing | 1.35Å | 1.33Å | |
| N3' | HN' | sing | 0.97Å | 1.02Å | |
| C4' | O4' | doub | 1.21Å | 1.24Å | |
| C4' | C5' | sing | 1.51Å | 1.49Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C5' | H5'3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 125.6° | 120.0° |
| O1 | C1 | S | 122.8° | 120.0° |
| C2 | C1 | S | 111.5° | 120.0° |
| C1 | C2 | C3 | 126.3° | 120.0° |
| C1 | C2 | H2 | 117.8° | 120.0° |
| C1 | S | C1' | 99.6° | 100.0° |
| C3 | C2 | H2 | 115.9° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H3 | 114.5° | 120.0° |
| C4 | C3 | H3 | 126.0° | 120.0° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C3 | C4 | H41 | 110.7° | 109.5° |
| C3 | C4 | H42 | 110.7° | 109.5° |
| C5 | C4 | H41 | 110.8° | 109.5° |
| C5 | C4 | H42 | 110.8° | 109.4° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C4 | C5 | H51 | 111.3° | 109.5° |
| C4 | C5 | H52 | 111.3° | 109.5° |
| H41 | C4 | H42 | 99.5° | 109.5° |
| C6 | C5 | H51 | 111.3° | 109.5° |
| C6 | C5 | H52 | 111.4° | 109.4° |
| C5 | C6 | C7 | 111.0° | 109.5° |
| C5 | C6 | H61 | 111.6° | 109.5° |
| C5 | C6 | H62 | 111.6° | 109.5° |
| H51 | C5 | H52 | 99.1° | 109.4° |
| C7 | C6 | H61 | 111.7° | 109.5° |
| C7 | C6 | H62 | 111.6° | 109.4° |
| C6 | C7 | C8 | 112.5° | 109.5° |
| C6 | C7 | H71 | 111.1° | 109.6° |
| C6 | C7 | H72 | 111.0° | 109.5° |
| H61 | C6 | H62 | 98.7° | 109.4° |
| C8 | C7 | H71 | 111.1° | 109.4° |
| C8 | C7 | H72 | 111.1° | 109.4° |
| C7 | C8 | C9 | 109.7° | 109.5° |
| C7 | C8 | H81 | 112.1° | 109.5° |
| C7 | C8 | H82 | 112.1° | 109.4° |
| H71 | C7 | H72 | 99.2° | 109.4° |
| C9 | C8 | H81 | 112.2° | 109.5° |
| C9 | C8 | H82 | 112.2° | 109.5° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C8 | C9 | H91 | 111.6° | 109.5° |
| C8 | C9 | H92 | 111.6° | 109.4° |
| H81 | C8 | H82 | 98.3° | 109.4° |
| C10 | C9 | H91 | 111.7° | 109.5° |
| C10 | C9 | H92 | 111.7° | 109.5° |
| C9 | C10 | H101 | 111.0° | 109.5° |
| C9 | C10 | H102 | 111.6° | 109.5° |
| C9 | C10 | H103 | 111.6° | 109.4° |
| H91 | C9 | H92 | 98.7° | 109.5° |
| H101 | C10 | H102 | 111.7° | 109.5° |
| H101 | C10 | H103 | 111.7° | 109.5° |
| H102 | C10 | H103 | 98.7° | 109.5° |
| S | C1' | C2' | 109.8° | 109.4° |
| S | C1' | H1'1 | 112.1° | 109.5° |
| S | C1' | H1'2 | 112.1° | 109.5° |
| C2' | C1' | H1'1 | 112.1° | 109.5° |
| C2' | C1' | H1'2 | 112.1° | 109.5° |
| C1' | C2' | N3' | 111.5° | 109.4° |
| C1' | C2' | H2'1 | 111.4° | 109.5° |
| C1' | C2' | H2'2 | 111.5° | 109.5° |
| H1'1 | C1' | H1'2 | 98.3° | 109.4° |
| N3' | C2' | H2'1 | 111.4° | 109.5° |
| N3' | C2' | H2'2 | 111.5° | 109.4° |
| C2' | N3' | C4' | 123.1° | 120.0° |
| C2' | N3' | HN' | 123.4° | 120.0° |
| H2'1 | C2' | H2'2 | 98.9° | 109.5° |
| C4' | N3' | HN' | 113.6° | 120.0° |
| N3' | C4' | O4' | 122.0° | 119.9° |
| N3' | C4' | C5' | 115.9° | 120.1° |
| O4' | C4' | C5' | 122.1° | 120.0° |
| C4' | C5' | H5'1 | 115.9° | 109.5° |
| C4' | C5' | H5'2 | 109.9° | 109.5° |
| C4' | C5' | H5'3 | 109.9° | 109.4° |
| H5'1 | C5' | H5'2 | 109.9° | 109.5° |
| H5'1 | C5' | H5'3 | 109.9° | 109.5° |
| H5'2 | C5' | H5'3 | 100.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | S | 176.2° | 179.9° |
| O1 | C1 | C2 | C3 | 32.4° | 6.5° |
| O1 | C1 | C2 | H2 | 147.6° | 173.6° |
| O1 | C1 | S | C1' | 5.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.8° | 15.0° |
| C1 | C2 | C3 | H3 | 178.2° | 165.0° |
| C2 | C1 | S | C1' | 178.6° | 179.9° |
| S | C1 | C2 | C3 | 151.4° | 173.6° |
| S | C1 | C2 | H2 | 28.6° | 6.3° |
| C1 | S | C1' | C2' | 140.6° | 180.0° |
| C1 | S | C1' | H1'1 | 15.3° | 60.0° |
| C1 | S | C1' | H1'2 | 94.2° | 60.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 99.2° | 141.6° |
| C2 | C3 | C4 | H41 | 135.4° | 21.5° |
| C2 | C3 | C4 | H42 | 26.1° | 98.5° |
| H2 | C2 | C3 | C4 | 178.1° | 164.9° |
| H2 | C2 | C3 | H3 | 1.8° | 15.1° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 116.5° | 120.0° |
| C3 | C4 | C5 | C6 | 173.4° | 180.0° |
| C3 | C4 | C5 | H51 | 48.2° | 59.9° |
| C3 | C4 | C5 | H52 | 61.3° | 60.0° |
| H3 | C3 | C4 | C5 | 80.8° | 38.4° |
| H3 | C3 | C4 | H41 | 44.5° | 158.5° |
| H3 | C3 | C4 | H42 | 153.9° | 81.5° |
| C5 | C4 | H41 | H42 | 116.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.1° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.2° | 120.0° |
| C4 | C5 | C6 | C7 | 160.6° | 180.0° |
| C4 | C5 | C6 | H61 | 74.1° | 59.9° |
| C4 | C5 | C6 | H62 | 35.3° | 60.1° |
| H41 | C4 | C5 | C6 | 61.3° | 60.0° |
| H41 | C4 | C5 | H51 | 173.5° | 180.0° |
| H41 | C4 | C5 | H52 | 64.0° | 60.0° |
| H42 | C4 | C5 | C6 | 48.2° | 60.0° |
| H42 | C4 | C5 | H51 | 77.1° | 60.0° |
| H42 | C4 | C5 | H52 | 173.5° | 180.0° |
| C6 | C5 | H51 | H52 | 117.3° | 119.9° |
| C5 | C6 | C7 | H61 | 125.3° | 120.1° |
| C5 | C6 | C7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 117.5° | 120.0° |
| C5 | C6 | C7 | C8 | 64.9° | 180.0° |
| C5 | C6 | C7 | H71 | 169.8° | 60.0° |
| C5 | C6 | C7 | H72 | 60.4° | 60.0° |
| H51 | C5 | C6 | C7 | 35.4° | 59.9° |
| H51 | C5 | C6 | H61 | 160.7° | 180.0° |
| H51 | C5 | C6 | H62 | 89.9° | 60.0° |
| H52 | C5 | C6 | C7 | 74.2° | 60.0° |
| H52 | C5 | C6 | H61 | 51.2° | 60.1° |
| H52 | C5 | C6 | H62 | 160.6° | 179.9° |
| C7 | C6 | H61 | H62 | 117.6° | 119.9° |
| C6 | C7 | C8 | H71 | 125.3° | 120.1° |
| C6 | C7 | C8 | H72 | 125.2° | 120.0° |
| C6 | C7 | H71 | H72 | 116.9° | 120.0° |
| C6 | C7 | C8 | C9 | 176.1° | 180.0° |
| C6 | C7 | C8 | H81 | 58.6° | 59.9° |
| C6 | C7 | C8 | H82 | 50.9° | 60.0° |
| H61 | C6 | C7 | C8 | 60.4° | 59.9° |
| H61 | C6 | C7 | H71 | 64.9° | 179.9° |
| H61 | C6 | C7 | H72 | 174.3° | 60.1° |
| H62 | C6 | C7 | C8 | 169.8° | 60.1° |
| H62 | C6 | C7 | H71 | 44.5° | 60.0° |
| H62 | C6 | C7 | H72 | 64.9° | 180.0° |
| C8 | C7 | H71 | H72 | 117.0° | 119.9° |
| C7 | C8 | C9 | H81 | 125.2° | 120.1° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 118.0° | 119.9° |
| C7 | C8 | C9 | C10 | 173.5° | 180.0° |
| C7 | C8 | C9 | H91 | 48.2° | 59.9° |
| C7 | C8 | C9 | H92 | 61.2° | 60.1° |
| H71 | C7 | C8 | C9 | 50.9° | 59.9° |
| H71 | C7 | C8 | H81 | 176.1° | 180.0° |
| H71 | C7 | C8 | H82 | 74.4° | 60.1° |
| H72 | C7 | C8 | C9 | 58.6° | 60.0° |
| H72 | C7 | C8 | H81 | 66.6° | 60.1° |
| H72 | C7 | C8 | H82 | 176.1° | 180.0° |
| C9 | C8 | H81 | H82 | 118.1° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 119.9° |
| C8 | C9 | H91 | H92 | 117.5° | 119.9° |
| C8 | C9 | C10 | H101 | 180.0° | 180.0° |
| C8 | C9 | C10 | H102 | 54.7° | 60.0° |
| C8 | C9 | C10 | H103 | 54.7° | 60.0° |
| H81 | C8 | C9 | C10 | 61.3° | 60.0° |
| H81 | C8 | C9 | H91 | 173.4° | 180.0° |
| H81 | C8 | C9 | H92 | 64.0° | 60.0° |
| H82 | C8 | C9 | C10 | 48.3° | 60.0° |
| H82 | C8 | C9 | H91 | 77.0° | 60.0° |
| H82 | C8 | C9 | H92 | 173.6° | 180.0° |
| C10 | C9 | H91 | H92 | 117.6° | 120.0° |
| C9 | C10 | H101 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 117.5° | 120.0° |
| H91 | C9 | C10 | H101 | 54.7° | 60.0° |
| H91 | C9 | C10 | H102 | 180.0° | 60.0° |
| H91 | C9 | C10 | H103 | 70.6° | 180.0° |
| H92 | C9 | C10 | H101 | 54.7° | 60.0° |
| H92 | C9 | C10 | H102 | 70.5° | 179.9° |
| H92 | C9 | C10 | H103 | 180.0° | 60.0° |
| H101 | C10 | H102 | H103 | 117.6° | 120.0° |
| S | C1' | C2' | H1'1 | 125.3° | 120.0° |
| S | C1' | C2' | H1'2 | 125.2° | 120.0° |
| S | C1' | H1'1 | H1'2 | 118.1° | 120.0° |
| S | C1' | C2' | N3' | 164.7° | 180.0° |
| S | C1' | C2' | H2'1 | 70.1° | 60.0° |
| S | C1' | C2' | H2'2 | 39.4° | 60.1° |
| C2' | C1' | H1'1 | H1'2 | 118.0° | 120.0° |
| C1' | C2' | N3' | H2'1 | 125.2° | 120.0° |
| C1' | C2' | N3' | H2'2 | 125.3° | 119.9° |
| C1' | C2' | H2'1 | H2'2 | 117.4° | 120.0° |
| C1' | C2' | N3' | C4' | 151.1° | 180.0° |
| C1' | C2' | N3' | HN' | 28.9° | 0.0° |
| H1'1 | C1' | C2' | N3' | 39.4° | 60.0° |
| H1'1 | C1' | C2' | H2'1 | 164.6° | 180.0° |
| H1'1 | C1' | C2' | H2'2 | 85.9° | 59.9° |
| H1'2 | C1' | C2' | N3' | 70.1° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 55.2° | 60.0° |
| H1'2 | C1' | C2' | H2'2 | 164.7° | 179.9° |
| N3' | C2' | H2'1 | H2'2 | 117.4° | 120.0° |
| C2' | N3' | C4' | HN' | 179.9° | 180.0° |
| C2' | N3' | C4' | O4' | 0.2° | 0.1° |
| C2' | N3' | C4' | C5' | 180.0° | 180.0° |
| H2'1 | C2' | N3' | C4' | 83.6° | 59.9° |
| H2'1 | C2' | N3' | HN' | 96.3° | 120.0° |
| H2'2 | C2' | N3' | C4' | 25.8° | 60.1° |
| H2'2 | C2' | N3' | HN' | 154.2° | 119.9° |
| N3' | C4' | O4' | C5' | 179.8° | 179.9° |
| N3' | C4' | C5' | H5'1 | 180.0° | 179.9° |
| N3' | C4' | C5' | H5'2 | 54.7° | 59.9° |
| N3' | C4' | C5' | H5'3 | 54.7° | 60.1° |
| HN' | N3' | C4' | O4' | 179.7° | 180.0° |
| HN' | N3' | C4' | C5' | 0.1° | 0.1° |
| O4' | C4' | C5' | H5'1 | 0.1° | 0.0° |
| O4' | C4' | C5' | H5'2 | 125.5° | 120.0° |
| O4' | C4' | C5' | H5'3 | 125.1° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 125.3° | 120.0° |
| C4' | C5' | H5'1 | H5'3 | 125.2° | 119.9° |
| C4' | C5' | H5'2 | H5'3 | 115.7° | 119.9° |
| H5'1 | C5' | H5'2 | H5'3 | 115.7° | 120.1° |
