SW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C6 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.8° | 126.1° |
| C1 | C2 | N3 | 133.3° | 126.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.4° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| N1 | C5 | C4 | 109.3° | 109.5° |
| C5 | N1 | HN1 | 109.5° | 111.0° |
| C5 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C5 | H5 | 109.5° | 109.5° |
| N1 | C5 | H5A | 109.5° | 109.4° |
| C3 | C2 | N3 | 109.0° | 107.8° |
| C2 | C3 | C4 | 106.4° | 107.9° |
| C2 | C3 | H3 | 126.8° | 126.1° |
| C2 | N3 | N2 | 109.4° | 107.9° |
| C2 | N3 | C6 | 133.4° | 126.0° |
| N3 | N2 | C4 | 106.6° | 108.2° |
| N2 | N3 | C6 | 117.2° | 126.1° |
| N2 | C4 | C3 | 108.5° | 108.2° |
| N2 | C4 | C5 | 124.5° | 125.9° |
| C3 | C4 | C5 | 127.0° | 125.9° |
| C4 | C3 | H3 | 126.8° | 126.0° |
| N3 | C6 | H6 | 109.5° | 109.4° |
| N3 | C6 | H6A | 109.5° | 109.5° |
| N3 | C6 | H6B | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN1 | N1 | HN1A | 109.5° | 110.9° |
| H5 | C5 | H5A | 109.4° | 109.4° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 179.8° | 179.7° |
| C1 | C2 | N3 | N2 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | N3 | C6 | 0.6° | 0.0° |
| C2 | C1 | H1 | H1A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| N1 | C5 | C4 | N2 | 54.2° | 85.0° |
| N1 | C5 | C4 | C3 | 126.0° | 95.0° |
| N1 | C5 | C4 | H5 | 120.0° | 120.0° |
| N1 | C5 | C4 | H5A | 120.0° | 120.0° |
| C5 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| N1 | C5 | H5 | H5A | 120.0° | 120.0° |
| C3 | C2 | N3 | N2 | 0.1° | 0.2° |
| C2 | C3 | C4 | N2 | 0.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | N3 | C6 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 180.0° | 179.8° |
| C3 | C2 | C1 | H1 | 90.1° | 90.1° |
| C3 | C2 | C1 | H1A | 149.9° | 150.0° |
| C3 | C2 | C1 | H1B | 29.9° | 29.9° |
| C2 | N3 | N2 | C6 | 179.7° | 179.9° |
| C2 | N3 | N2 | C4 | 0.2° | 0.2° |
| N3 | C2 | C3 | C4 | 0.0° | 0.2° |
| N3 | C2 | C1 | H1 | 90.2° | 90.2° |
| N3 | C2 | C1 | H1A | 29.8° | 29.7° |
| N3 | C2 | C1 | H1B | 149.8° | 149.7° |
| N3 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | N3 | C6 | H6 | 179.6° | 90.0° |
| C2 | N3 | C6 | H6A | 60.4° | 150.0° |
| C2 | N3 | C6 | H6B | 59.6° | 30.0° |
| N3 | N2 | C4 | C3 | 0.2° | 0.0° |
| N3 | N2 | C4 | C5 | 179.9° | 180.0° |
| N2 | N3 | C6 | H6 | 0.0° | 90.1° |
| N2 | N3 | C6 | H6A | 120.0° | 29.9° |
| N2 | N3 | C6 | H6B | 120.0° | 150.0° |
| N2 | C4 | C3 | C5 | 179.8° | 180.0° |
| C4 | N2 | N3 | C6 | 179.9° | 179.8° |
| N2 | C4 | C3 | H3 | 179.9° | 179.9° |
| N2 | C4 | C5 | H5 | 174.2° | 155.0° |
| N2 | C4 | C5 | H5A | 65.8° | 35.0° |
| C3 | C4 | C5 | H5 | 6.0° | 25.0° |
| C3 | C4 | C5 | H5A | 114.0° | 145.0° |
| N3 | C6 | H6 | H6A | 120.0° | 120.0° |
| N3 | C6 | H6 | H6B | 120.0° | 120.0° |
| N3 | C6 | H6A | H6B | 120.0° | 120.0° |
| C4 | C5 | N1 | HN1 | 180.0° | 180.0° |
| C4 | C5 | N1 | HN1A | 60.0° | 56.1° |
| C5 | C4 | C3 | H3 | 0.0° | 0.1° |
| C4 | C5 | H5 | H5A | 120.1° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| HN1 | N1 | C5 | H5 | 60.0° | 60.0° |
| HN1 | N1 | C5 | H5A | 60.0° | 59.9° |
| HN1A | N1 | C5 | H5 | 60.0° | 63.9° |
| HN1A | N1 | C5 | H5A | 180.0° | 176.1° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
