SWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.46Å | 1.43Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.49Å | 1.48Å | |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | sing | 1.47Å | 1.49Å | |
| C12 | N3 | sing | 1.47Å | 1.45Å | |
| C13 | N3 | sing | 1.34Å | 1.39Å | |
| C13 | O | doub | 1.22Å | 1.23Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 127.0° | 126.6° |
| C | C1 | C4 | 126.6° | 126.6° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | N | 109.9° | 110.0° |
| C2 | C1 | C4 | 106.4° | 106.8° |
| C1 | C2 | H1 | 125.1° | 125.0° |
| C2 | N | C3 | 108.6° | 110.0° |
| N | C2 | H1 | 125.0° | 125.0° |
| C2 | N | H10 | 125.7° | 125.0° |
| C1 | C4 | C3 | 106.7° | 106.2° |
| C1 | C4 | C5 | 136.3° | 134.2° |
| N | C3 | C4 | 108.3° | 106.9° |
| N | C3 | N1 | 125.5° | 133.0° |
| C3 | N | H10 | 125.7° | 124.9° |
| C3 | C4 | C5 | 117.0° | 119.6° |
| C4 | C3 | N1 | 126.2° | 120.0° |
| C4 | C5 | C6 | 118.9° | 118.0° |
| C4 | C5 | H6 | 120.6° | 121.0° |
| C3 | N1 | C7 | 114.8° | 121.9° |
| C5 | C6 | C7 | 118.3° | 119.2° |
| C5 | C6 | C8 | 120.4° | 120.5° |
| C6 | C5 | H6 | 120.6° | 121.0° |
| N1 | C7 | C6 | 124.8° | 121.4° |
| N1 | C7 | H2 | 117.6° | 119.3° |
| C7 | C6 | C8 | 121.3° | 120.4° |
| C6 | C7 | H2 | 117.6° | 119.3° |
| C6 | C8 | C9 | 124.6° | 126.3° |
| C6 | C8 | C11 | 128.9° | 126.3° |
| C8 | C9 | N2 | 109.3° | 108.6° |
| C9 | C8 | C11 | 106.4° | 107.4° |
| C8 | C9 | H3 | 125.4° | 125.7° |
| C9 | N2 | C10 | 110.0° | 109.0° |
| N2 | C9 | H3 | 125.4° | 125.7° |
| C9 | N2 | H5 | 125.0° | 125.4° |
| C8 | C11 | C10 | 107.2° | 107.5° |
| C8 | C11 | C12 | 144.1° | 145.7° |
| N2 | C10 | C11 | 107.1° | 107.6° |
| N2 | C10 | C13 | 143.6° | 143.6° |
| C10 | N2 | H5 | 125.0° | 125.6° |
| C10 | C11 | C12 | 108.7° | 106.8° |
| C11 | C10 | C13 | 109.3° | 108.8° |
| C11 | C12 | N3 | 103.2° | 105.9° |
| C11 | C12 | H4 | 111.0° | 110.2° |
| C11 | C12 | H11 | 111.0° | 110.2° |
| C10 | C13 | N3 | 105.2° | 110.4° |
| C10 | C13 | O | 130.0° | 124.8° |
| C12 | N3 | C13 | 113.6° | 108.0° |
| N3 | C12 | H4 | 111.0° | 110.2° |
| N3 | C12 | H11 | 111.0° | 110.2° |
| C12 | N3 | H12 | 123.2° | 126.0° |
| N3 | C13 | O | 124.8° | 124.8° |
| C13 | N3 | H12 | 123.2° | 126.0° |
| H4 | C12 | H11 | 109.4° | 110.2° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C4 | 180.0° | 179.8° |
| C | C1 | C2 | N | 180.0° | 179.8° |
| C | C1 | C4 | C3 | 179.9° | 179.8° |
| C | C1 | C4 | C5 | 0.2° | 0.2° |
| C | C1 | C2 | H1 | 0.0° | 0.3° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| C1 | C2 | N | H1 | 180.0° | 180.0° |
| C1 | C2 | N | C3 | 0.0° | 0.0° |
| C2 | C1 | C4 | C3 | 0.1° | 0.0° |
| C2 | C1 | C4 | C5 | 179.9° | 180.0° |
| C2 | C1 | C | H7 | 90.0° | 89.7° |
| C2 | C1 | C | H8 | 150.0° | 30.2° |
| C2 | C1 | C | H9 | 30.0° | 150.3° |
| C1 | C2 | N | H10 | 180.0° | 180.0° |
| N | C2 | C1 | C4 | 0.0° | 0.0° |
| C2 | N | C3 | H10 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 0.1° | 0.0° |
| C2 | N | C3 | N1 | 179.9° | 180.0° |
| C1 | C4 | C3 | N | 0.1° | 0.0° |
| C1 | C4 | C3 | C5 | 179.8° | 180.0° |
| C1 | C4 | C3 | N1 | 179.8° | 180.0° |
| C1 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | C1 | C2 | H1 | 179.9° | 179.9° |
| C1 | C4 | C5 | H6 | 0.1° | 0.0° |
| C4 | C1 | C | H7 | 90.0° | 90.0° |
| C4 | C1 | C | H8 | 30.0° | 150.0° |
| C4 | C1 | C | H9 | 150.0° | 29.9° |
| N | C3 | C4 | N1 | 179.9° | 180.0° |
| N | C3 | C4 | C5 | 179.9° | 180.0° |
| N | C3 | N1 | C7 | 179.9° | 180.0° |
| C3 | N | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | N1 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H6 | 179.7° | 180.0° |
| C4 | C3 | N | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | C8 | 179.5° | 180.0° |
| C3 | N1 | C7 | C6 | 0.1° | 0.0° |
| C3 | N1 | C7 | H2 | 179.9° | 180.0° |
| N1 | C3 | N | H10 | 0.1° | 0.0° |
| C5 | C6 | C7 | N1 | 0.4° | 0.0° |
| C5 | C6 | C7 | C8 | 178.9° | 179.9° |
| C5 | C6 | C8 | C9 | 4.5° | 49.6° |
| C5 | C6 | C8 | C11 | 174.5° | 130.0° |
| C5 | C6 | C7 | H2 | 179.5° | 180.0° |
| N1 | C7 | C6 | H2 | 180.0° | 180.0° |
| N1 | C7 | C6 | C8 | 179.3° | 180.0° |
| C7 | C6 | C8 | C9 | 176.6° | 130.3° |
| C7 | C6 | C8 | C11 | 4.4° | 50.0° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C6 | C8 | C9 | C11 | 179.2° | 179.7° |
| C6 | C8 | C9 | N2 | 179.5° | 179.7° |
| C6 | C8 | C11 | C10 | 179.4° | 179.7° |
| C6 | C8 | C11 | C12 | 0.9° | 0.3° |
| C8 | C6 | C7 | H2 | 0.7° | 0.1° |
| C6 | C8 | C9 | H3 | 0.6° | 0.4° |
| C8 | C6 | C5 | H6 | 0.6° | 0.0° |
| C8 | C9 | N2 | H3 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 0.2° | 0.0° |
| C9 | C8 | C11 | C10 | 0.2° | 0.0° |
| C9 | C8 | C11 | C12 | 179.9° | 180.0° |
| C8 | C9 | N2 | H5 | 179.8° | 180.0° |
| N2 | C9 | C8 | C11 | 0.2° | 0.0° |
| C9 | N2 | C10 | H5 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 0.1° | 0.0° |
| C9 | N2 | C10 | C13 | 179.8° | 180.0° |
| C8 | C11 | C10 | N2 | 0.1° | 0.0° |
| C8 | C11 | C10 | C12 | 179.8° | 180.0° |
| C8 | C11 | C10 | C13 | 179.8° | 180.0° |
| C8 | C11 | C12 | N3 | 179.8° | 180.0° |
| C11 | C8 | C9 | H3 | 179.8° | 179.9° |
| C8 | C11 | C12 | H4 | 60.8° | 60.9° |
| C8 | C11 | C12 | H11 | 61.2° | 60.9° |
| N2 | C10 | C11 | C13 | 179.8° | 180.0° |
| N2 | C10 | C11 | C12 | 179.9° | 180.0° |
| N2 | C10 | C13 | N3 | 179.9° | 180.0° |
| N2 | C10 | C13 | O | 0.2° | 0.0° |
| C10 | N2 | C9 | H3 | 179.9° | 179.9° |
| C10 | C11 | C12 | N3 | 0.0° | 0.0° |
| C11 | C10 | C13 | N3 | 0.2° | 0.0° |
| C11 | C10 | C13 | O | 180.0° | 179.9° |
| C10 | C11 | C12 | H4 | 119.0° | 119.1° |
| C11 | C10 | N2 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 119.1° | 119.1° |
| C12 | C11 | C10 | C13 | 0.1° | 0.0° |
| C11 | C12 | N3 | H4 | 119.0° | 119.1° |
| C11 | C12 | N3 | H11 | 119.0° | 119.1° |
| C11 | C12 | N3 | C13 | 0.2° | 0.0° |
| C11 | C12 | H4 | H11 | 122.9° | 121.8° |
| C11 | C12 | N3 | H12 | 179.8° | 179.9° |
| C10 | C13 | N3 | C12 | 0.2° | 0.0° |
| C10 | C13 | N3 | O | 179.9° | 180.0° |
| C13 | C10 | N2 | H5 | 0.2° | 0.0° |
| C10 | C13 | N3 | H12 | 179.8° | 179.9° |
| C12 | N3 | C13 | H12 | 180.0° | 179.9° |
| C12 | N3 | C13 | O | 179.9° | 179.9° |
| N3 | C12 | H4 | H11 | 122.9° | 121.7° |
| C13 | N3 | C12 | H4 | 118.8° | 119.1° |
| C13 | N3 | C12 | H11 | 119.2° | 119.1° |
| O | C13 | N3 | H12 | 0.1° | 0.0° |
| H1 | C2 | N | H10 | 0.0° | 0.1° |
| H3 | C9 | N2 | H5 | 0.1° | 0.1° |
| H4 | C12 | N3 | H12 | 61.2° | 60.8° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C12 | N3 | H12 | 60.8° | 61.0° |
