VNN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.46Å | |
| S | C1 | sing | 1.76Å | 1.70Å | Aromatic |
| S | C4 | sing | 1.70Å | 1.66Å | Aromatic |
| C1 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.44Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.47Å | 1.44Å | |
| C5 | O | doub | 1.22Å | 1.20Å | |
| C5 | N | sing | 1.35Å | 1.44Å | |
| C9 | N | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C7 | N1 | sing | 1.47Å | 1.53Å | |
| C10 | N1 | sing | 1.47Å | 1.52Å | |
| C8 | N1 | sing | 1.47Å | 1.53Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | S | 121.0° | 124.7° |
| C | C1 | C2 | 126.6° | 124.8° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C1 | S | C4 | 92.1° | 92.5° |
| S | C1 | C2 | 112.3° | 110.5° |
| S | C4 | C3 | 112.8° | 110.8° |
| S | C4 | H10 | 123.6° | 124.6° |
| C1 | C2 | C3 | 110.2° | 113.1° |
| C1 | C2 | H11 | 124.9° | 123.4° |
| C4 | C3 | C2 | 112.6° | 113.1° |
| C4 | C3 | C5 | 120.8° | 123.4° |
| C3 | C4 | H10 | 123.6° | 124.6° |
| C2 | C3 | C5 | 126.6° | 123.4° |
| C3 | C2 | H11 | 124.9° | 123.5° |
| C3 | C5 | O | 124.2° | 120.0° |
| C3 | C5 | N | 116.9° | 120.0° |
| O | C5 | N | 118.9° | 120.0° |
| C5 | N | C9 | 117.2° | 120.9° |
| C5 | N | C6 | 117.3° | 120.8° |
| N | C9 | C8 | 111.4° | 108.5° |
| C9 | N | C6 | 113.5° | 118.3° |
| N | C9 | H6 | 109.0° | 109.6° |
| N | C9 | H7 | 109.0° | 109.6° |
| C9 | C8 | N1 | 109.2° | 109.3° |
| C9 | C8 | H4 | 109.5° | 109.4° |
| C9 | C8 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.0° | 109.6° |
| C8 | C9 | H7 | 109.0° | 109.6° |
| N | C6 | C7 | 111.0° | 108.5° |
| N | C6 | H8 | 109.1° | 109.6° |
| N | C6 | H9 | 109.1° | 109.8° |
| C6 | C7 | N1 | 110.1° | 109.4° |
| C6 | C7 | H2 | 109.3° | 109.5° |
| C6 | C7 | H3 | 109.3° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.6° |
| C7 | C6 | H9 | 109.1° | 109.7° |
| C7 | N1 | C10 | 110.3° | 111.0° |
| C7 | N1 | C8 | 111.3° | 111.3° |
| N1 | C7 | H2 | 109.3° | 109.5° |
| N1 | C7 | H3 | 109.3° | 109.5° |
| C10 | N1 | C8 | 110.2° | 111.0° |
| N1 | C10 | H15 | 109.5° | 109.4° |
| N1 | C10 | H16 | 109.5° | 109.5° |
| N1 | C10 | H17 | 109.4° | 109.5° |
| N1 | C8 | H4 | 109.5° | 109.5° |
| N1 | C8 | H5 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.8° |
| H8 | C6 | H9 | 109.5° | 109.6° |
| H12 | C | H13 | 109.4° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | S | C2 | 179.0° | 179.7° |
| C | C1 | S | C4 | 178.7° | 179.7° |
| C | C1 | C2 | C3 | 178.5° | 179.7° |
| C | C1 | C2 | H11 | 1.5° | 0.3° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | S | C4 | C3 | 0.0° | 0.0° |
| S | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | S | C4 | H10 | 180.0° | 180.0° |
| S | C1 | C2 | H11 | 179.5° | 180.0° |
| S | C1 | C | H12 | 0.0° | 90.3° |
| S | C1 | C | H13 | 120.0° | 29.7° |
| S | C1 | C | H14 | 120.0° | 149.7° |
| C4 | S | C1 | C2 | 0.3° | 0.0° |
| S | C4 | C3 | H10 | 180.0° | 180.0° |
| S | C4 | C3 | C2 | 0.3° | 0.0° |
| S | C4 | C3 | C5 | 178.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C5 | 178.2° | 180.0° |
| C2 | C1 | C | H12 | 178.8° | 90.1° |
| C2 | C1 | C | H13 | 58.9° | 150.0° |
| C2 | C1 | C | H14 | 61.1° | 30.0° |
| C4 | C3 | C2 | C5 | 178.7° | 179.9° |
| C4 | C3 | C5 | O | 19.5° | 31.2° |
| C4 | C3 | C5 | N | 159.8° | 148.8° |
| C4 | C3 | C2 | H11 | 179.5° | 180.0° |
| C2 | C3 | C5 | O | 161.9° | 148.7° |
| C2 | C3 | C5 | N | 18.8° | 31.3° |
| C2 | C3 | C4 | H10 | 179.7° | 180.0° |
| C3 | C5 | O | N | 179.3° | 180.0° |
| C3 | C5 | N | C9 | 92.6° | 173.6° |
| C3 | C5 | N | C6 | 47.6° | 6.4° |
| C5 | C3 | C4 | H10 | 1.5° | 0.0° |
| C5 | C3 | C2 | H11 | 1.8° | 0.1° |
| O | C5 | N | C9 | 88.1° | 6.4° |
| O | C5 | N | C6 | 131.7° | 173.6° |
| C5 | N | C9 | C6 | 141.7° | 179.9° |
| C5 | N | C9 | C8 | 173.8° | 128.8° |
| C5 | N | C6 | C7 | 124.3° | 128.8° |
| C5 | N | C9 | H6 | 53.4° | 9.1° |
| C5 | N | C9 | H7 | 66.0° | 111.5° |
| C5 | N | C6 | H8 | 4.1° | 111.6° |
| C5 | N | C6 | H9 | 115.4° | 8.9° |
| N | C9 | C8 | H6 | 120.3° | 119.7° |
| N | C9 | C8 | H7 | 120.3° | 119.7° |
| C9 | N | C6 | C7 | 17.4° | 51.1° |
| N | C9 | C8 | N1 | 64.3° | 53.8° |
| N | C9 | C8 | H4 | 55.7° | 66.1° |
| N | C9 | C8 | H5 | 175.8° | 173.8° |
| N | C9 | H6 | H7 | 119.1° | 120.5° |
| C9 | N | C6 | H8 | 137.6° | 68.5° |
| C9 | N | C6 | H9 | 102.9° | 171.0° |
| C8 | C9 | N | C6 | 44.5° | 51.1° |
| C9 | C8 | N1 | C7 | 17.7° | 63.1° |
| C9 | C8 | N1 | C10 | 105.0° | 172.7° |
| C9 | C8 | N1 | H4 | 120.0° | 119.9° |
| C9 | C8 | N1 | H5 | 120.0° | 120.0° |
| C9 | C8 | H4 | H5 | 120.1° | 120.1° |
| C8 | C9 | H6 | H7 | 119.1° | 120.5° |
| N | C6 | C7 | H8 | 120.2° | 119.6° |
| N | C6 | C7 | H9 | 120.2° | 120.0° |
| N | C6 | C7 | N1 | 62.6° | 53.8° |
| N | C6 | C7 | H2 | 57.6° | 173.8° |
| N | C6 | C7 | H3 | 177.3° | 66.2° |
| C6 | N | C9 | H6 | 164.8° | 170.9° |
| C6 | N | C9 | H7 | 75.8° | 68.6° |
| N | C6 | H8 | H9 | 119.3° | 120.6° |
| C6 | C7 | N1 | H2 | 120.1° | 120.0° |
| C6 | C7 | N1 | H3 | 120.1° | 119.9° |
| C6 | C7 | N1 | C10 | 163.8° | 172.8° |
| C6 | C7 | N1 | C8 | 41.1° | 63.1° |
| C6 | C7 | H2 | H3 | 119.7° | 120.0° |
| C7 | C6 | H8 | H9 | 119.3° | 120.4° |
| C7 | N1 | C10 | C8 | 123.3° | 124.3° |
| N1 | C7 | H2 | H3 | 119.7° | 120.1° |
| C7 | N1 | C8 | H4 | 102.2° | 56.8° |
| C7 | N1 | C8 | H5 | 137.7° | 176.9° |
| N1 | C7 | C6 | H8 | 177.2° | 65.9° |
| N1 | C7 | C6 | H9 | 57.7° | 173.8° |
| C7 | N1 | C10 | H15 | 180.0° | 60.0° |
| C7 | N1 | C10 | H16 | 60.0° | 180.0° |
| C7 | N1 | C10 | H17 | 60.0° | 60.0° |
| C10 | N1 | C7 | H2 | 43.7° | 52.7° |
| C10 | N1 | C7 | H3 | 76.1° | 67.3° |
| C10 | N1 | C8 | H4 | 135.1° | 67.4° |
| C10 | N1 | C8 | H5 | 15.0° | 52.7° |
| N1 | C10 | H15 | H16 | 120.0° | 120.0° |
| N1 | C10 | H15 | H17 | 120.0° | 120.0° |
| N1 | C10 | H16 | H17 | 120.0° | 120.0° |
| C8 | N1 | C7 | H2 | 79.0° | 176.9° |
| C8 | N1 | C7 | H3 | 161.2° | 56.8° |
| N1 | C8 | H4 | H5 | 120.1° | 120.1° |
| N1 | C8 | C9 | H6 | 175.4° | 173.5° |
| N1 | C8 | C9 | H7 | 56.0° | 65.9° |
| C8 | N1 | C10 | H15 | 56.7° | 175.7° |
| C8 | N1 | C10 | H16 | 63.4° | 55.7° |
| C8 | N1 | C10 | H17 | 176.7° | 64.3° |
| H2 | C7 | C6 | H8 | 62.7° | 54.2° |
| H2 | C7 | C6 | H9 | 177.8° | 66.2° |
| H3 | C7 | C6 | H8 | 57.1° | 174.2° |
| H3 | C7 | C6 | H9 | 62.4° | 53.8° |
| H4 | C8 | C9 | H6 | 64.6° | 53.6° |
| H4 | C8 | C9 | H7 | 176.0° | 174.2° |
| H5 | C8 | C9 | H6 | 55.5° | 66.5° |
| H5 | C8 | C9 | H7 | 64.0° | 54.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C10 | H16 | H17 | 120.0° | 120.0° |
