S1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N2 | C8 | trip | 1.14Å | 1.15Å | |
| C8 | C5 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 120.1° | 120.0° |
| O1 | C2 | N1 | 120.9° | 120.0° |
| C1 | C2 | N1 | 118.9° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | N1 | C3 | 119.9° | 120.7° |
| C2 | N1 | C7 | 125.3° | 120.6° |
| N1 | C3 | C4 | 114.3° | 108.8° |
| C3 | N1 | C7 | 114.7° | 118.7° |
| N1 | C3 | H11 | 108.3° | 109.5° |
| N1 | C3 | H12 | 108.3° | 109.6° |
| C3 | C4 | C5 | 115.4° | 109.3° |
| C3 | C4 | H1 | 108.0° | 109.4° |
| C3 | C4 | H2 | 108.0° | 109.6° |
| C4 | C3 | H11 | 108.2° | 109.6° |
| C4 | C3 | H12 | 108.2° | 109.6° |
| N1 | C7 | C6 | 109.0° | 108.8° |
| N1 | C7 | H6 | 109.6° | 109.6° |
| N1 | C7 | H7 | 109.6° | 109.5° |
| C4 | C5 | C8 | 115.5° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C5 | C4 | H1 | 108.0° | 109.5° |
| C5 | C4 | H2 | 108.0° | 109.5° |
| C4 | C5 | H3 | 106.2° | 109.5° |
| N2 | C8 | C5 | 171.1° | 180.0° |
| C8 | C5 | C6 | 109.2° | 109.5° |
| C8 | C5 | H3 | 106.7° | 109.4° |
| C7 | C6 | C5 | 110.5° | 109.1° |
| C7 | C6 | H4 | 109.2° | 109.8° |
| C7 | C6 | H5 | 109.2° | 109.5° |
| C6 | C7 | H6 | 109.6° | 109.6° |
| C6 | C7 | H7 | 109.6° | 109.6° |
| C6 | C5 | H3 | 106.3° | 109.5° |
| C5 | C6 | H4 | 109.2° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.7° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 176.2° | 180.0° |
| O1 | C2 | N1 | C3 | 12.1° | 179.7° |
| O1 | C2 | N1 | C7 | 173.2° | 0.0° |
| O1 | C2 | C1 | H8 | 0.0° | 90.0° |
| O1 | C2 | C1 | H9 | 120.0° | 30.0° |
| O1 | C2 | C1 | H10 | 120.0° | 150.0° |
| C1 | C2 | N1 | C3 | 164.1° | 0.3° |
| C1 | C2 | N1 | C7 | 10.5° | 180.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | N1 | C3 | C7 | 175.2° | 179.7° |
| C2 | N1 | C3 | C4 | 179.9° | 126.7° |
| C2 | N1 | C7 | C6 | 125.2° | 126.4° |
| C2 | N1 | C7 | H6 | 114.9° | 113.8° |
| C2 | N1 | C7 | H7 | 5.3° | 6.6° |
| N1 | C2 | C1 | H8 | 176.2° | 90.0° |
| N1 | C2 | C1 | H9 | 56.2° | 150.0° |
| N1 | C2 | C1 | H10 | 63.8° | 30.1° |
| C2 | N1 | C3 | H11 | 59.4° | 6.9° |
| C2 | N1 | C3 | H12 | 59.2° | 113.5° |
| N1 | C3 | C4 | H11 | 120.7° | 119.8° |
| N1 | C3 | C4 | H12 | 120.7° | 119.8° |
| N1 | C3 | C4 | C5 | 44.7° | 54.6° |
| C3 | N1 | C7 | C6 | 49.7° | 53.9° |
| N1 | C3 | C4 | H1 | 165.5° | 174.6° |
| N1 | C3 | C4 | H2 | 76.2° | 65.4° |
| C3 | N1 | C7 | H6 | 70.2° | 66.0° |
| C3 | N1 | C7 | H7 | 169.6° | 173.6° |
| N1 | C3 | H11 | H12 | 117.8° | 120.3° |
| C4 | C3 | N1 | C7 | 4.9° | 53.6° |
| C3 | C4 | C5 | H1 | 120.8° | 119.9° |
| C3 | C4 | C5 | H2 | 120.8° | 120.1° |
| C3 | C4 | C5 | C8 | 100.0° | 178.5° |
| C3 | C4 | C5 | C6 | 26.3° | 61.5° |
| C3 | C4 | H1 | H2 | 117.3° | 120.1° |
| C3 | C4 | C5 | H3 | 142.1° | 58.6° |
| C4 | C3 | H11 | H12 | 117.8° | 120.3° |
| N1 | C7 | C6 | H6 | 119.9° | 119.8° |
| N1 | C7 | C6 | H7 | 119.9° | 119.7° |
| N1 | C7 | C6 | C5 | 67.6° | 54.9° |
| N1 | C7 | C6 | H4 | 172.3° | 65.1° |
| N1 | C7 | C6 | H5 | 52.6° | 174.7° |
| N1 | C7 | H6 | H7 | 120.3° | 120.3° |
| C7 | N1 | C3 | H11 | 115.8° | 173.4° |
| C7 | N1 | C3 | H12 | 125.6° | 66.2° |
| C4 | C5 | C8 | N2 | 121.3° | 109.9° |
| C4 | C5 | C8 | C6 | 127.9° | 120.0° |
| C4 | C5 | C8 | H3 | 117.7° | 119.9° |
| C4 | C5 | C6 | C7 | 27.7° | 61.6° |
| C4 | C5 | C6 | H3 | 115.7° | 120.0° |
| C5 | C4 | H1 | H2 | 117.3° | 120.1° |
| C4 | C5 | C6 | H4 | 147.8° | 58.6° |
| C4 | C5 | C6 | H5 | 92.5° | 178.6° |
| C5 | C4 | C3 | H11 | 76.0° | 174.4° |
| C5 | C4 | C3 | H12 | 165.4° | 65.2° |
| N2 | C8 | C5 | C6 | 110.8° | 10.2° |
| N2 | C8 | C5 | H3 | 3.6° | 130.2° |
| C8 | C5 | C6 | C7 | 157.2° | 178.4° |
| C8 | C5 | C6 | H3 | 114.7° | 120.0° |
| C8 | C5 | C4 | H1 | 20.9° | 58.6° |
| C8 | C5 | C4 | H2 | 139.2° | 61.4° |
| C8 | C5 | C6 | H4 | 82.6° | 61.4° |
| C8 | C5 | C6 | H5 | 37.1° | 58.6° |
| C7 | C6 | C5 | H4 | 120.2° | 120.2° |
| C7 | C6 | C5 | H5 | 120.2° | 119.7° |
| C7 | C6 | C5 | H3 | 88.1° | 58.4° |
| C7 | C6 | H4 | H5 | 119.5° | 120.2° |
| C6 | C7 | H6 | H7 | 120.2° | 120.4° |
| C6 | C5 | C4 | H1 | 147.1° | 178.7° |
| C6 | C5 | C4 | H2 | 94.6° | 58.6° |
| C5 | C6 | H4 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | H6 | 52.4° | 64.9° |
| C5 | C6 | C7 | H7 | 172.5° | 174.7° |
| H1 | C4 | C5 | H3 | 97.1° | 61.3° |
| H1 | C4 | C3 | H11 | 44.8° | 65.7° |
| H1 | C4 | C3 | H12 | 73.8° | 54.7° |
| H2 | C4 | C5 | H3 | 21.2° | 178.7° |
| H2 | C4 | C3 | H11 | 163.1° | 54.4° |
| H2 | C4 | C3 | H12 | 44.6° | 174.8° |
| H3 | C5 | C6 | H4 | 32.1° | 178.6° |
| H3 | C5 | C6 | H5 | 151.8° | 61.3° |
| H4 | C6 | C7 | H6 | 67.8° | 175.1° |
| H4 | C6 | C7 | H7 | 52.4° | 54.6° |
| H5 | C6 | C7 | H6 | 172.5° | 54.9° |
| H5 | C6 | C7 | H7 | 67.3° | 65.6° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
