4DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S | sing | 1.76Å | 1.82Å | |
| C1 | N2 | sing | 1.38Å | 1.26Å | |
| C1 | N3 | doub | 1.30Å | 1.46Å | |
| S | C2 | sing | 1.81Å | 1.81Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| N1 | C6 | sing | 1.47Å | 1.44Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C1 | N2 | 130.1° | 120.0° |
| S | C1 | N3 | 114.5° | 120.1° |
| C1 | S | C2 | 123.4° | 99.9° |
| N2 | C1 | N3 | 115.3° | 120.0° |
| C1 | N2 | HN21 | 130.1° | 120.0° |
| C1 | N2 | HN22 | 105.1° | 120.0° |
| C1 | N3 | HN3 | 115.5° | 120.0° |
| S | C2 | C3 | 93.1° | 109.4° |
| S | C2 | H21 | 118.7° | 109.5° |
| S | C2 | H22 | 118.7° | 109.5° |
| C3 | C2 | H21 | 118.7° | 109.5° |
| C3 | C2 | H22 | 118.7° | 109.5° |
| C2 | C3 | C4 | 119.4° | 109.4° |
| C2 | C3 | H31 | 108.6° | 109.5° |
| C2 | C3 | H32 | 108.6° | 109.4° |
| H21 | C2 | H22 | 91.4° | 109.5° |
| C4 | C3 | H31 | 108.7° | 109.5° |
| C4 | C3 | H32 | 108.7° | 109.5° |
| C3 | C4 | C5 | 128.2° | 109.4° |
| C3 | C4 | H41 | 105.6° | 109.5° |
| C3 | C4 | H42 | 105.6° | 109.5° |
| H31 | C3 | H32 | 101.4° | 109.5° |
| C5 | C4 | H41 | 105.7° | 109.5° |
| C5 | C4 | H42 | 105.7° | 109.4° |
| C4 | C5 | N1 | 126.7° | 109.4° |
| C4 | C5 | H51 | 106.1° | 109.5° |
| C4 | C5 | H52 | 106.1° | 109.5° |
| H41 | C4 | H42 | 103.6° | 109.5° |
| N1 | C5 | H51 | 106.2° | 109.5° |
| N1 | C5 | H52 | 106.1° | 109.5° |
| C5 | N1 | C6 | 92.8° | 106.7° |
| C5 | N1 | C7 | 133.9° | 106.7° |
| H51 | C5 | H52 | 103.4° | 109.5° |
| C6 | N1 | C7 | 107.8° | 106.7° |
| N1 | C6 | H61 | 92.8° | 109.5° |
| N1 | C6 | H62 | 118.8° | 109.5° |
| N1 | C6 | H63 | 118.8° | 109.4° |
| N1 | C7 | H71 | 133.9° | 109.4° |
| N1 | C7 | H72 | 103.8° | 109.5° |
| N1 | C7 | H73 | 103.8° | 109.5° |
| H61 | C6 | H62 | 118.8° | 109.5° |
| H61 | C6 | H63 | 118.8° | 109.5° |
| H62 | C6 | H63 | 91.3° | 109.5° |
| H71 | C7 | H72 | 103.8° | 109.5° |
| H71 | C7 | H73 | 103.8° | 109.4° |
| H72 | C7 | H73 | 104.9° | 109.5° |
| HN21 | N2 | HN22 | 105.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C1 | N2 | N3 | 175.4° | 180.0° |
| C1 | S | C2 | C3 | 173.8° | 180.0° |
| C1 | S | C2 | H21 | 60.9° | 60.0° |
| C1 | S | C2 | H22 | 48.5° | 60.0° |
| S | C1 | N2 | HN21 | 180.0° | 179.9° |
| S | C1 | N2 | HN22 | 54.8° | 0.0° |
| S | C1 | N3 | HN3 | 168.2° | 180.0° |
| N2 | C1 | S | C2 | 13.9° | 180.0° |
| C1 | N2 | HN21 | HN22 | 125.2° | 179.9° |
| N2 | C1 | N3 | HN3 | 15.7° | 0.0° |
| N3 | C1 | S | C2 | 170.6° | 0.0° |
| N3 | C1 | N2 | HN21 | 4.6° | 0.0° |
| N3 | C1 | N2 | HN22 | 129.8° | 180.0° |
| S | C2 | C3 | H21 | 125.3° | 120.0° |
| S | C2 | C3 | H22 | 125.3° | 120.0° |
| S | C2 | H21 | H22 | 124.1° | 120.0° |
| S | C2 | C3 | C4 | 160.8° | 180.0° |
| S | C2 | C3 | H31 | 74.0° | 60.0° |
| S | C2 | C3 | H32 | 35.5° | 60.0° |
| C3 | C2 | H21 | H22 | 124.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 119.9° |
| C2 | C3 | H31 | H32 | 114.3° | 120.0° |
| C2 | C3 | C4 | C5 | 172.2° | 180.0° |
| C2 | C3 | C4 | H41 | 62.5° | 60.0° |
| C2 | C3 | C4 | H42 | 46.9° | 60.1° |
| H21 | C2 | C3 | C4 | 35.5° | 60.0° |
| H21 | C2 | C3 | H31 | 160.7° | 180.0° |
| H21 | C2 | C3 | H32 | 89.8° | 60.0° |
| H22 | C2 | C3 | C4 | 74.0° | 60.0° |
| H22 | C2 | C3 | H31 | 51.3° | 60.0° |
| H22 | C2 | C3 | H32 | 160.8° | 180.0° |
| C4 | C3 | H31 | H32 | 114.4° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 110.8° | 120.0° |
| C3 | C4 | C5 | N1 | 160.9° | 180.0° |
| C3 | C4 | C5 | H51 | 73.8° | 60.0° |
| C3 | C4 | C5 | H52 | 35.7° | 60.0° |
| H31 | C3 | C4 | C5 | 47.0° | 60.0° |
| H31 | C3 | C4 | H41 | 172.3° | 180.0° |
| H31 | C3 | C4 | H42 | 78.3° | 59.9° |
| H32 | C3 | C4 | C5 | 62.6° | 60.1° |
| H32 | C3 | C4 | H41 | 62.7° | 59.9° |
| H32 | C3 | C4 | H42 | 172.1° | 180.0° |
| C5 | C4 | H41 | H42 | 110.9° | 120.0° |
| C4 | C5 | N1 | H51 | 125.2° | 120.0° |
| C4 | C5 | N1 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 111.5° | 120.0° |
| C4 | C5 | N1 | C6 | 159.3° | 170.0° |
| C4 | C5 | N1 | C7 | 41.1° | 76.3° |
| H41 | C4 | C5 | N1 | 35.6° | 60.0° |
| H41 | C4 | C5 | H51 | 160.9° | 180.0° |
| H41 | C4 | C5 | H52 | 89.6° | 60.0° |
| H42 | C4 | C5 | N1 | 73.8° | 60.0° |
| H42 | C4 | C5 | H51 | 51.5° | 60.0° |
| H42 | C4 | C5 | H52 | 161.0° | 180.0° |
| N1 | C5 | H51 | H52 | 111.5° | 120.1° |
| C5 | N1 | C6 | C7 | 138.2° | 113.8° |
| C5 | N1 | C6 | H61 | 180.0° | 180.0° |
| C5 | N1 | C6 | H62 | 54.7° | 60.0° |
| C5 | N1 | C6 | H63 | 54.7° | 60.0° |
| C5 | N1 | C7 | H71 | 180.0° | 66.2° |
| C5 | N1 | C7 | H72 | 54.8° | 173.7° |
| C5 | N1 | C7 | H73 | 54.7° | 53.7° |
| H51 | C5 | N1 | C6 | 34.0° | 70.0° |
| H51 | C5 | N1 | C7 | 84.1° | 43.7° |
| H52 | C5 | N1 | C6 | 75.5° | 50.0° |
| H52 | C5 | N1 | C7 | 166.4° | 163.8° |
| N1 | C6 | H61 | H62 | 125.2° | 120.0° |
| N1 | C6 | H61 | H63 | 125.3° | 120.0° |
| N1 | C6 | H62 | H63 | 124.2° | 120.0° |
| C6 | N1 | C7 | H71 | 67.7° | 180.0° |
| C6 | N1 | C7 | H72 | 167.1° | 60.0° |
| C6 | N1 | C7 | H73 | 57.6° | 60.1° |
| C7 | N1 | C6 | H61 | 41.8° | 66.2° |
| C7 | N1 | C6 | H62 | 83.4° | 173.8° |
| C7 | N1 | C6 | H63 | 167.1° | 53.8° |
| N1 | C7 | H71 | H72 | 125.2° | 120.0° |
| N1 | C7 | H71 | H73 | 125.3° | 120.0° |
| N1 | C7 | H72 | H73 | 108.6° | 120.1° |
| H61 | C6 | H62 | H63 | 124.3° | 120.0° |
| H71 | C7 | H72 | H73 | 108.6° | 120.0° |
