RED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | OXT | sing | 1.34Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| OXT | HO | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | S6 | sing | 1.81Å | 1.79Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C8 | S8 | sing | 1.81Å | 1.80Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| S8 | H8S | sing | 1.34Å | 0.95Å | |
| S6 | H6S | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 122.1° | 120.0° |
| O1 | C1 | C2 | 118.9° | 120.0° |
| OXT | C1 | C2 | 119.0° | 120.0° |
| C1 | OXT | HO | 122.1° | 120.1° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C1 | C2 | H22 | 111.2° | 109.5° |
| C1 | C2 | H21 | 111.2° | 109.5° |
| C3 | C2 | H22 | 111.3° | 109.4° |
| C3 | C2 | H21 | 111.3° | 109.5° |
| C2 | C3 | C4 | 111.8° | 109.6° |
| C2 | C3 | H32 | 111.3° | 109.5° |
| C2 | C3 | H31 | 111.4° | 109.5° |
| H22 | C2 | H21 | 99.1° | 109.4° |
| C4 | C3 | H32 | 111.4° | 109.4° |
| C4 | C3 | H31 | 111.4° | 109.5° |
| C3 | C4 | C5 | 112.2° | 109.5° |
| C3 | C4 | H42 | 111.2° | 109.4° |
| C3 | C4 | H41 | 111.2° | 109.5° |
| H32 | C3 | H31 | 99.0° | 109.4° |
| C5 | C4 | H42 | 111.3° | 109.5° |
| C5 | C4 | H41 | 111.2° | 109.5° |
| C4 | C5 | C6 | 114.1° | 109.5° |
| C4 | C5 | H52 | 110.5° | 109.5° |
| C4 | C5 | H51 | 110.5° | 109.5° |
| H42 | C4 | H41 | 99.1° | 109.4° |
| C6 | C5 | H52 | 110.5° | 109.4° |
| C6 | C5 | H51 | 110.5° | 109.5° |
| C5 | C6 | C7 | 110.8° | 109.5° |
| C5 | C6 | S6 | 115.0° | 109.4° |
| C5 | C6 | H6 | 105.8° | 109.5° |
| H52 | C5 | H51 | 99.8° | 109.4° |
| C7 | C6 | S6 | 112.7° | 109.5° |
| C7 | C6 | H6 | 108.4° | 109.5° |
| C6 | C7 | C8 | 113.3° | 109.5° |
| C6 | C7 | H72 | 110.8° | 109.5° |
| C6 | C7 | H71 | 110.7° | 109.5° |
| S6 | C6 | H6 | 103.5° | 109.5° |
| C6 | S6 | H6S | 115.0° | 100.0° |
| C8 | C7 | H72 | 110.8° | 109.4° |
| C8 | C7 | H71 | 110.8° | 109.5° |
| C7 | C8 | S8 | 114.3° | 109.6° |
| C7 | C8 | H82 | 110.4° | 109.4° |
| C7 | C8 | H81 | 110.4° | 109.5° |
| H72 | C7 | H71 | 99.5° | 109.4° |
| S8 | C8 | H82 | 110.5° | 109.5° |
| S8 | C8 | H81 | 110.5° | 109.5° |
| C8 | S8 | H8S | 114.3° | 100.0° |
| H82 | C8 | H81 | 99.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 179.1° | 179.9° |
| O1 | C1 | OXT | HO | 180.0° | 0.1° |
| O1 | C1 | C2 | C3 | 37.3° | 0.1° |
| O1 | C1 | C2 | H22 | 87.9° | 120.0° |
| O1 | C1 | C2 | H21 | 162.6° | 120.0° |
| OXT | C1 | C2 | C3 | 141.8° | 180.0° |
| OXT | C1 | C2 | H22 | 92.9° | 60.0° |
| OXT | C1 | C2 | H21 | 16.6° | 59.9° |
| C2 | C1 | OXT | HO | 0.9° | 180.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.1° |
| C1 | C2 | H22 | H21 | 117.1° | 120.0° |
| C1 | C2 | C3 | C4 | 75.4° | 180.0° |
| C1 | C2 | C3 | H32 | 49.8° | 60.0° |
| C1 | C2 | C3 | H31 | 159.3° | 59.9° |
| C3 | C2 | H22 | H21 | 117.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.1° |
| C2 | C3 | H32 | H31 | 117.3° | 120.0° |
| C2 | C3 | C4 | C5 | 176.7° | 180.0° |
| C2 | C3 | C4 | H42 | 51.4° | 60.0° |
| C2 | C3 | C4 | H41 | 58.1° | 59.9° |
| H22 | C2 | C3 | C4 | 159.4° | 60.0° |
| H22 | C2 | C3 | H32 | 75.4° | 180.0° |
| H22 | C2 | C3 | H31 | 34.1° | 60.1° |
| H21 | C2 | C3 | C4 | 49.8° | 59.9° |
| H21 | C2 | C3 | H32 | 175.0° | 60.1° |
| H21 | C2 | C3 | H31 | 75.5° | 180.0° |
| C4 | C3 | H32 | H31 | 117.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.3° | 120.0° |
| C3 | C4 | C5 | H41 | 125.2° | 120.0° |
| C3 | C4 | H42 | H41 | 117.1° | 119.9° |
| C3 | C4 | C5 | C6 | 155.4° | 180.0° |
| C3 | C4 | C5 | H52 | 79.3° | 60.0° |
| C3 | C4 | C5 | H51 | 30.2° | 60.0° |
| H32 | C3 | C4 | C5 | 58.1° | 60.0° |
| H32 | C3 | C4 | H42 | 176.6° | 180.0° |
| H32 | C3 | C4 | H41 | 67.1° | 60.1° |
| H31 | C3 | C4 | C5 | 51.4° | 60.0° |
| H31 | C3 | C4 | H42 | 73.9° | 60.1° |
| H31 | C3 | C4 | H41 | 176.6° | NaN° |
| C5 | C4 | H42 | H41 | 117.1° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | H52 | H51 | 116.3° | 120.0° |
| C4 | C5 | C6 | C7 | 58.0° | 180.0° |
| C4 | C5 | C6 | S6 | 172.7° | 60.0° |
| C4 | C5 | C6 | H6 | 59.2° | 60.0° |
| H42 | C4 | C5 | C6 | 30.2° | 60.0° |
| H42 | C4 | C5 | H52 | 155.5° | 180.0° |
| H42 | C4 | C5 | H51 | 95.1° | 60.0° |
| H41 | C4 | C5 | C6 | 79.3° | 60.0° |
| H41 | C4 | C5 | H52 | 46.0° | 60.0° |
| H41 | C4 | C5 | H51 | 155.4° | NaN° |
| C6 | C5 | H52 | H51 | 116.4° | 119.9° |
| C5 | C6 | C7 | S6 | 130.4° | 120.0° |
| C5 | C6 | C7 | H6 | 115.6° | 120.0° |
| C5 | C6 | S6 | H6 | 114.8° | 120.0° |
| C5 | C6 | C7 | C8 | 172.7° | 180.0° |
| C5 | C6 | C7 | H72 | 47.4° | 60.0° |
| C5 | C6 | C7 | H71 | 62.1° | 60.0° |
| C5 | C6 | S6 | H6S | 179.9° | 60.1° |
| H52 | C5 | C6 | C7 | 176.7° | 60.0° |
| H52 | C5 | C6 | S6 | 47.5° | 60.1° |
| H52 | C5 | C6 | H6 | 66.1° | 180.0° |
| H51 | C5 | C6 | C7 | 67.2° | 60.0° |
| H51 | C5 | C6 | S6 | 62.0° | 180.0° |
| H51 | C5 | C6 | H6 | 175.6° | 60.0° |
| C7 | C6 | S6 | H6 | 116.9° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | C8 | H71 | 125.2° | 120.0° |
| C6 | C7 | H72 | H71 | 116.6° | 120.0° |
| C6 | C7 | C8 | S8 | 170.7° | 180.0° |
| C6 | C7 | C8 | H82 | 45.4° | 60.0° |
| C6 | C7 | C8 | H81 | 64.0° | 60.0° |
| C7 | C6 | S6 | H6S | 51.7° | 60.0° |
| S6 | C6 | C7 | C8 | 42.2° | 60.0° |
| S6 | C6 | C7 | H72 | 83.1° | 60.0° |
| S6 | C6 | C7 | H71 | 167.5° | 180.0° |
| H6 | C6 | C7 | C8 | 71.7° | 60.0° |
| H6 | C6 | C7 | H72 | 163.0° | 180.0° |
| H6 | C6 | C7 | H71 | 53.5° | 60.0° |
| H6 | C6 | S6 | H6S | 65.1° | 180.0° |
| C8 | C7 | H72 | H71 | 116.7° | 119.9° |
| C7 | C8 | S8 | H82 | 125.2° | 120.0° |
| C7 | C8 | S8 | H81 | 125.2° | 120.0° |
| C7 | C8 | H82 | H81 | 116.2° | 119.9° |
| C7 | C8 | S8 | H8S | 180.0° | 179.9° |
| H72 | C7 | C8 | S8 | 64.1° | 60.0° |
| H72 | C7 | C8 | H82 | 170.7° | 180.0° |
| H72 | C7 | C8 | H81 | 61.2° | 60.1° |
| H71 | C7 | C8 | S8 | 45.5° | 59.9° |
| H71 | C7 | C8 | H82 | 79.8° | 60.1° |
| H71 | C7 | C8 | H81 | 170.7° | 180.0° |
| S8 | C8 | H82 | H81 | 116.4° | 120.0° |
| H82 | C8 | S8 | H8S | 54.7° | 60.1° |
| H81 | C8 | S8 | H8S | 54.8° | 59.9° |
