NSV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| S1 | C4 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N3 | sing | 1.47Å | 1.47Å | |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | H3 | sing | 1.01Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S1 | 122.0° | 124.9° |
| C1 | C2 | N1 | 124.7° | 124.9° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| S1 | C2 | N1 | 113.3° | 110.2° |
| C2 | S1 | C4 | 90.3° | 90.3° |
| C2 | N1 | C3 | 109.4° | 117.1° |
| S1 | C4 | C3 | 107.9° | 107.9° |
| S1 | C4 | C5 | 123.3° | 126.1° |
| N1 | C3 | C4 | 116.3° | 114.5° |
| N1 | C3 | H18 | 121.9° | 122.8° |
| C3 | C4 | C5 | 128.8° | 126.0° |
| C4 | C3 | H18 | 121.9° | 122.8° |
| C4 | C5 | N2 | 117.7° | 109.4° |
| C4 | C5 | H6 | 107.4° | 109.4° |
| C4 | C5 | H7 | 107.4° | 109.5° |
| C5 | N2 | C6 | 111.2° | 110.9° |
| C5 | N2 | C9 | 115.0° | 111.0° |
| N2 | C5 | H6 | 107.4° | 109.5° |
| N2 | C5 | H7 | 107.4° | 109.5° |
| C6 | N2 | C9 | 110.2° | 110.9° |
| N2 | C6 | C7 | 111.2° | 109.3° |
| N2 | C6 | H8 | 109.0° | 109.5° |
| N2 | C6 | H9 | 109.1° | 109.5° |
| N2 | C9 | C8 | 112.9° | 109.3° |
| N2 | C9 | H20 | 108.6° | 109.5° |
| N2 | C9 | H21 | 108.6° | 109.5° |
| C6 | C7 | N3 | 111.6° | 109.4° |
| C7 | C6 | H8 | 109.0° | 109.4° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C9 | C8 | N3 | 112.5° | 109.4° |
| C9 | C8 | H12 | 108.7° | 109.5° |
| C9 | C8 | H13 | 108.7° | 109.5° |
| C8 | C9 | H20 | 108.6° | 109.5° |
| C8 | C9 | H21 | 108.6° | 109.5° |
| C8 | N3 | C7 | 112.8° | 110.9° |
| C8 | N3 | H3 | 108.6° | 111.0° |
| N3 | C8 | H12 | 108.7° | 109.5° |
| N3 | C8 | H13 | 108.7° | 109.5° |
| C7 | N3 | H3 | 108.6° | 111.0° |
| N3 | C7 | H10 | 108.9° | 109.5° |
| N3 | C7 | H11 | 108.9° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.4° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S1 | N1 | 179.9° | 180.0° |
| C1 | C2 | S1 | C4 | 176.5° | 180.0° |
| C1 | C2 | N1 | C3 | 167.4° | 180.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| S1 | C2 | N1 | C3 | 12.7° | 0.0° |
| C2 | S1 | C4 | C3 | 6.8° | 0.0° |
| C2 | S1 | C4 | C5 | 172.6° | 180.0° |
| S1 | C2 | C1 | H14 | 0.0° | 90.0° |
| S1 | C2 | C1 | H15 | 120.0° | 149.9° |
| S1 | C2 | C1 | H16 | 120.0° | 30.0° |
| N1 | C2 | S1 | C4 | 3.7° | 0.0° |
| C2 | N1 | C3 | C4 | 19.0° | 0.0° |
| N1 | C2 | C1 | H14 | 179.8° | 90.0° |
| N1 | C2 | C1 | H15 | 59.9° | 30.0° |
| N1 | C2 | C1 | H16 | 60.2° | 150.0° |
| C2 | N1 | C3 | H18 | 160.9° | 180.0° |
| S1 | C4 | C3 | N1 | 16.0° | 0.1° |
| S1 | C4 | C3 | C5 | 179.4° | 180.0° |
| S1 | C4 | C5 | N2 | 98.4° | 90.0° |
| S1 | C4 | C5 | H6 | 140.4° | 30.0° |
| S1 | C4 | C5 | H7 | 22.8° | 150.0° |
| S1 | C4 | C3 | H18 | 164.0° | 180.0° |
| N1 | C3 | C4 | H18 | 180.0° | 179.9° |
| N1 | C3 | C4 | C5 | 163.4° | 180.0° |
| C3 | C4 | C5 | N2 | 82.3° | 90.1° |
| C3 | C4 | C5 | H6 | 38.8° | 150.0° |
| C3 | C4 | C5 | H7 | 156.5° | 29.9° |
| C4 | C5 | N2 | H6 | 121.2° | 119.9° |
| C4 | C5 | N2 | H7 | 121.2° | 120.0° |
| C4 | C5 | N2 | C6 | 134.4° | 170.0° |
| C4 | C5 | N2 | C9 | 8.3° | 66.2° |
| C4 | C5 | H6 | H7 | 116.3° | 120.0° |
| C5 | C4 | C3 | H18 | 16.7° | 0.1° |
| C5 | N2 | C6 | C9 | 128.7° | 123.9° |
| C5 | N2 | C6 | C7 | 166.9° | 176.8° |
| C5 | N2 | C9 | C8 | 146.4° | 176.8° |
| N2 | C5 | H6 | H7 | 116.2° | 120.1° |
| C5 | N2 | C6 | H8 | 46.7° | 63.3° |
| C5 | N2 | C6 | H9 | 72.8° | 56.8° |
| C5 | N2 | C9 | H20 | 25.9° | 56.9° |
| C5 | N2 | C9 | H21 | 93.1° | 63.2° |
| N2 | C6 | C7 | H8 | 120.2° | 119.9° |
| N2 | C6 | C7 | H9 | 120.3° | 120.0° |
| C6 | N2 | C9 | C8 | 19.8° | 59.3° |
| N2 | C6 | C7 | N3 | 47.7° | 58.4° |
| C6 | N2 | C5 | H6 | 104.4° | 50.0° |
| C6 | N2 | C5 | H7 | 13.2° | 70.0° |
| N2 | C6 | H8 | H9 | 119.3° | 120.1° |
| N2 | C6 | C7 | H10 | 72.6° | 178.4° |
| N2 | C6 | C7 | H11 | 168.0° | 61.6° |
| C6 | N2 | C9 | H20 | 100.7° | 179.3° |
| C6 | N2 | C9 | H21 | 140.3° | 60.6° |
| C9 | N2 | C6 | C7 | 64.4° | 59.3° |
| N2 | C9 | C8 | H20 | 120.5° | 120.0° |
| N2 | C9 | C8 | H21 | 120.5° | 119.9° |
| N2 | C9 | C8 | N3 | 38.4° | 58.4° |
| C9 | N2 | C5 | H6 | 129.5° | 173.8° |
| C9 | N2 | C5 | H7 | 112.8° | 53.8° |
| C9 | N2 | C6 | H8 | 175.4° | 60.6° |
| C9 | N2 | C6 | H9 | 55.9° | 179.3° |
| N2 | C9 | C8 | H12 | 82.1° | 61.6° |
| N2 | C9 | C8 | H13 | 158.9° | 178.4° |
| N2 | C9 | H20 | H21 | 118.5° | 120.0° |
| C6 | C7 | N3 | C8 | 11.8° | 59.3° |
| C6 | C7 | N3 | H10 | 120.3° | 120.0° |
| C6 | C7 | N3 | H11 | 120.3° | 120.0° |
| C6 | C7 | N3 | H3 | 132.2° | 64.6° |
| C7 | C6 | H8 | H9 | 119.2° | 120.1° |
| C6 | C7 | H10 | H11 | 119.0° | 120.0° |
| C9 | C8 | N3 | H12 | 120.5° | 120.0° |
| C9 | C8 | N3 | H13 | 120.4° | 120.0° |
| C9 | C8 | N3 | C7 | 55.2° | 59.3° |
| C9 | C8 | N3 | H3 | 175.7° | 64.6° |
| C9 | C8 | H12 | H13 | 118.6° | 120.1° |
| C8 | C9 | H20 | H21 | 118.4° | 120.1° |
| C8 | N3 | C7 | H3 | 120.5° | 123.9° |
| C8 | N3 | C7 | H10 | 132.1° | 179.3° |
| C8 | N3 | C7 | H11 | 108.5° | 60.6° |
| N3 | C8 | H12 | H13 | 118.6° | 120.0° |
| N3 | C8 | C9 | H20 | 158.9° | 178.4° |
| N3 | C8 | C9 | H21 | 82.1° | 61.5° |
| N3 | C7 | C6 | H8 | 167.9° | 61.5° |
| N3 | C7 | C6 | H9 | 72.6° | 178.4° |
| N3 | C7 | H10 | H11 | 119.0° | 120.0° |
| C7 | N3 | C8 | H12 | 65.2° | 60.7° |
| C7 | N3 | C8 | H13 | 175.7° | 179.3° |
| H3 | N3 | C7 | H10 | 107.4° | 55.4° |
| H3 | N3 | C7 | H11 | 11.9° | 175.4° |
| H3 | N3 | C8 | H12 | 55.3° | 175.4° |
| H3 | N3 | C8 | H13 | 63.8° | 55.4° |
| H8 | C6 | C7 | H10 | 47.6° | 58.5° |
| H8 | C6 | C7 | H11 | 71.8° | 178.5° |
| H9 | C6 | C7 | H10 | 167.1° | 61.6° |
| H9 | C6 | C7 | H11 | 47.7° | 58.4° |
| H12 | C8 | C9 | H20 | 38.4° | 58.4° |
| H12 | C8 | C9 | H21 | 157.4° | 178.5° |
| H13 | C8 | C9 | H20 | 80.6° | 61.7° |
| H13 | C8 | C9 | H21 | 38.3° | 58.4° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
