S7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.46Å | |
| C3 | O | doub | 1.21Å | 1.20Å | |
| C3 | N | sing | 1.35Å | 1.42Å | |
| N | C4 | sing | 1.40Å | 1.38Å | |
| C4 | N4 | doub | 1.32Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.44Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N3 | C5 | sing | 1.46Å | 1.53Å | |
| N3 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C | C1 | H10 | 109.2° | 109.5° |
| C | C1 | H11 | 109.2° | 109.4° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C2 | C1 | H10 | 109.2° | 109.5° |
| C2 | C1 | H11 | 109.2° | 109.5° |
| C1 | C2 | H12 | 109.3° | 109.5° |
| C1 | C2 | H13 | 109.3° | 109.5° |
| C2 | C3 | O | 124.9° | 120.0° |
| C2 | C3 | N | 111.0° | 120.0° |
| C3 | C2 | H12 | 109.3° | 109.5° |
| C3 | C2 | H13 | 109.3° | 109.5° |
| O | C3 | N | 124.1° | 119.9° |
| C3 | N | C4 | 123.6° | 120.1° |
| C3 | N | H6 | 118.2° | 120.0° |
| N | C4 | N4 | 125.7° | 126.3° |
| N | C4 | N1 | 125.4° | 126.2° |
| C4 | N | H6 | 118.2° | 120.0° |
| N4 | C4 | N1 | 108.8° | 107.5° |
| C4 | N4 | N3 | 103.3° | 106.0° |
| C4 | N1 | N2 | 106.4° | 109.9° |
| N4 | N3 | C5 | 123.3° | 126.5° |
| N4 | N3 | N2 | 110.8° | 107.0° |
| N1 | N2 | N3 | 110.6° | 109.6° |
| C5 | N3 | N2 | 125.7° | 126.5° |
| N3 | C5 | C6 | 116.2° | 109.5° |
| N3 | C5 | H1 | 107.7° | 109.5° |
| N3 | C5 | H2 | 107.8° | 109.4° |
| C6 | C5 | H1 | 107.8° | 109.5° |
| C6 | C5 | H2 | 107.7° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H3 | C6 | H5 | 109.4° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H10 | 120.1° | 120.0° |
| C | C1 | C2 | H11 | 120.2° | 119.9° |
| C | C1 | C2 | C3 | 177.1° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | H10 | H11 | 119.5° | 120.0° |
| C | C1 | C2 | H12 | 57.0° | 60.0° |
| C | C1 | C2 | H13 | 62.8° | 60.1° |
| C1 | C2 | C3 | H12 | 120.1° | 120.0° |
| C1 | C2 | C3 | H13 | 120.1° | 120.0° |
| C1 | C2 | C3 | O | 2.2° | 0.0° |
| C1 | C2 | C3 | N | 174.7° | 180.0° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 180.0° |
| C2 | C1 | H10 | H11 | 119.5° | 120.0° |
| C1 | C2 | H12 | H13 | 119.7° | 120.0° |
| C2 | C3 | O | N | 176.5° | 180.0° |
| C2 | C3 | N | C4 | 179.2° | 180.0° |
| C2 | C3 | N | H6 | 0.8° | 0.0° |
| C3 | C2 | C1 | H10 | 62.8° | 60.0° |
| C3 | C2 | C1 | H11 | 56.9° | 60.0° |
| C3 | C2 | H12 | H13 | 119.7° | 120.0° |
| O | C3 | N | C4 | 2.3° | 0.0° |
| O | C3 | N | H6 | 177.7° | 180.0° |
| O | C3 | C2 | H12 | 122.3° | 120.0° |
| O | C3 | C2 | H13 | 117.9° | 120.0° |
| C3 | N | C4 | H6 | 180.0° | 180.0° |
| C3 | N | C4 | N4 | 7.0° | 180.0° |
| C3 | N | C4 | N1 | 175.9° | 0.0° |
| N | C3 | C2 | H12 | 54.6° | 60.0° |
| N | C3 | C2 | H13 | 65.2° | 60.0° |
| N | C4 | N4 | N1 | 177.5° | 180.0° |
| N | C4 | N4 | N3 | 176.5° | 180.0° |
| N | C4 | N1 | N2 | 177.6° | 180.0° |
| N4 | C4 | N1 | N2 | 0.1° | 0.0° |
| C4 | N4 | N3 | C5 | 172.3° | 179.9° |
| C4 | N4 | N3 | N2 | 1.8° | 0.0° |
| N4 | C4 | N | H6 | 173.0° | 0.0° |
| N1 | C4 | N4 | N3 | 1.0° | 0.0° |
| C4 | N1 | N2 | N3 | 1.2° | 0.0° |
| N1 | C4 | N | H6 | 4.0° | 180.0° |
| N4 | N3 | N2 | N1 | 2.0° | 0.0° |
| N4 | N3 | C5 | N2 | 173.2° | 180.0° |
| N4 | N3 | C5 | C6 | 114.0° | 90.0° |
| N4 | N3 | C5 | H1 | 125.0° | 30.0° |
| N4 | N3 | C5 | H2 | 6.9° | 150.0° |
| N1 | N2 | N3 | C5 | 171.9° | 179.9° |
| N3 | C5 | C6 | H1 | 121.0° | 120.1° |
| N3 | C5 | C6 | H2 | 121.0° | 119.9° |
| N3 | C5 | H1 | H2 | 116.9° | 119.9° |
| N3 | C5 | C6 | H3 | 180.0° | 60.0° |
| N3 | C5 | C6 | H4 | 60.0° | 60.0° |
| N3 | C5 | C6 | H5 | 60.0° | 179.9° |
| N2 | N3 | C5 | C6 | 72.8° | 90.0° |
| N2 | N3 | C5 | H1 | 48.2° | 149.9° |
| N2 | N3 | C5 | H2 | 166.2° | 30.0° |
| C6 | C5 | H1 | H2 | 116.9° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.1° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| H1 | C5 | C6 | H3 | 59.0° | 179.9° |
| H1 | C5 | C6 | H4 | 179.0° | 60.0° |
| H1 | C5 | C6 | H5 | 60.9° | 60.0° |
| H2 | C5 | C6 | H3 | 59.0° | 59.9° |
| H2 | C5 | C6 | H4 | 61.0° | 180.0° |
| H2 | C5 | C6 | H5 | 179.0° | 60.0° |
| H3 | C6 | H4 | H5 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H7 | C | C1 | H10 | 59.9° | 60.0° |
| H7 | C | C1 | H11 | 59.8° | 180.0° |
| H8 | C | C1 | H10 | 60.1° | 180.0° |
| H8 | C | C1 | H11 | 179.8° | 60.0° |
| H9 | C | C1 | H10 | 179.9° | 60.0° |
| H9 | C | C1 | H11 | 60.2° | 60.0° |
| H10 | C1 | C2 | H12 | 177.1° | 180.0° |
| H10 | C1 | C2 | H13 | 57.3° | 60.0° |
| H11 | C1 | C2 | H12 | 63.2° | 60.0° |
| H11 | C1 | C2 | H13 | 177.0° | 180.0° |
