W1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| N | C | sing | 1.35Å | 1.32Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| N2 | C6 | sing | 1.34Å | 1.38Å | Aromatic |
| N2 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 123.7° | 120.0° |
| O | C | C1 | 122.4° | 120.0° |
| N | C | C1 | 113.7° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H6 | 120.0° | 120.0° |
| C | C1 | C7 | 104.0° | 109.7° |
| C | C1 | C2 | 110.2° | 109.7° |
| C | C1 | H7 | 111.6° | 109.7° |
| C6 | N2 | C7 | 104.6° | 109.2° |
| N2 | C6 | C5 | 110.6° | 108.1° |
| N2 | C6 | H4 | 124.7° | 125.9° |
| N2 | C7 | C1 | 124.2° | 127.4° |
| N2 | C7 | N1 | 111.8° | 108.6° |
| C6 | C5 | N1 | 105.8° | 106.7° |
| C6 | C5 | H3 | 127.1° | 126.6° |
| C5 | C6 | H4 | 124.7° | 126.0° |
| C7 | C1 | C2 | 107.5° | 108.2° |
| C1 | C7 | N1 | 123.8° | 124.0° |
| C7 | C1 | H7 | 112.3° | 109.7° |
| C1 | C2 | C3 | 111.2° | 109.3° |
| C2 | C1 | H7 | 111.0° | 109.8° |
| C1 | C2 | H10 | 109.0° | 109.5° |
| C1 | C2 | H11 | 109.0° | 109.5° |
| C7 | N1 | C5 | 107.1° | 107.4° |
| C7 | N1 | C4 | 125.8° | 124.8° |
| C5 | N1 | C4 | 126.9° | 127.7° |
| N1 | C5 | H3 | 127.1° | 126.7° |
| C2 | C3 | C4 | 111.7° | 109.7° |
| C2 | C3 | H8 | 108.9° | 109.6° |
| C2 | C3 | H9 | 108.9° | 109.1° |
| C3 | C2 | H10 | 109.0° | 109.6° |
| C3 | C2 | H11 | 109.0° | 109.5° |
| N1 | C4 | C3 | 111.3° | 108.8° |
| N1 | C4 | H1 | 109.0° | 109.5° |
| N1 | C4 | H2 | 109.0° | 109.6° |
| C3 | C4 | H1 | 109.0° | 109.6° |
| C3 | C4 | H2 | 109.0° | 109.6° |
| C4 | C3 | H8 | 108.9° | 109.4° |
| C4 | C3 | H9 | 108.9° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H5 | N | H6 | 120.0° | 120.0° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C1 | 175.4° | 180.0° |
| O | C | C1 | C7 | 111.5° | 120.0° |
| O | C | C1 | C2 | 133.5° | 1.3° |
| O | C | N | H5 | 0.0° | 0.1° |
| O | C | N | H6 | 180.0° | 179.9° |
| O | C | C1 | H7 | 9.7° | 119.4° |
| N | C | C1 | C7 | 63.9° | 60.0° |
| N | C | C1 | C2 | 51.0° | 178.7° |
| C | N | H5 | H6 | 180.0° | 179.8° |
| N | C | C1 | H7 | 174.8° | 60.6° |
| C | C1 | C7 | N2 | 35.7° | 44.2° |
| C | C1 | C7 | C2 | 116.9° | 119.6° |
| C | C1 | C7 | H7 | 120.8° | 120.6° |
| C | C1 | C2 | H7 | 124.1° | 120.7° |
| C | C1 | C7 | N1 | 138.9° | 135.7° |
| C | C1 | C2 | C3 | 164.9° | 168.4° |
| C1 | C | N | H5 | 175.4° | 179.9° |
| C1 | C | N | H6 | 4.6° | 0.1° |
| C | C1 | C2 | H10 | 74.9° | 71.6° |
| C | C1 | C2 | H11 | 44.6° | 48.5° |
| N2 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | N2 | C7 | C1 | 173.5° | 179.8° |
| C6 | N2 | C7 | N1 | 1.7° | 0.3° |
| N2 | C6 | C5 | N1 | 1.5° | 0.0° |
| N2 | C6 | C5 | H3 | 178.5° | 180.0° |
| C7 | N2 | C6 | C5 | 2.0° | 0.2° |
| N2 | C7 | C1 | N1 | 174.6° | 179.8° |
| N2 | C7 | C1 | C2 | 152.6° | 163.8° |
| N2 | C7 | N1 | C5 | 0.8° | 0.4° |
| N2 | C7 | N1 | C4 | 176.5° | 179.9° |
| C7 | N2 | C6 | H4 | 178.1° | 179.7° |
| N2 | C7 | C1 | H7 | 85.0° | 76.4° |
| C6 | C5 | N1 | C7 | 0.5° | 0.2° |
| C6 | C5 | N1 | H3 | 180.0° | 179.9° |
| C6 | C5 | N1 | C4 | 175.2° | 179.9° |
| C7 | C1 | C2 | H7 | 123.1° | 119.7° |
| C1 | C7 | N1 | C5 | 174.4° | 179.8° |
| C7 | C1 | C2 | C3 | 52.2° | 48.8° |
| C1 | C7 | N1 | C4 | 1.3° | 0.1° |
| C7 | C1 | C2 | H10 | 172.4° | 168.8° |
| C7 | C1 | C2 | H11 | 68.1° | 71.1° |
| C2 | C1 | C7 | N1 | 22.0° | 16.0° |
| C1 | C2 | C3 | H10 | 120.2° | 120.0° |
| C1 | C2 | C3 | H11 | 120.3° | 119.9° |
| C1 | C2 | C3 | C4 | 62.0° | 69.3° |
| C1 | C2 | C3 | H8 | 58.4° | 170.5° |
| C1 | C2 | C3 | H9 | 177.7° | 50.7° |
| C1 | C2 | H10 | H11 | 119.2° | 120.1° |
| C7 | N1 | C5 | C4 | 175.6° | 179.7° |
| C7 | N1 | C4 | C3 | 5.5° | 16.9° |
| C7 | N1 | C4 | H1 | 114.7° | 102.9° |
| C7 | N1 | C4 | H2 | 125.8° | 136.7° |
| C7 | N1 | C5 | H3 | 179.5° | 179.8° |
| N1 | C7 | C1 | H7 | 100.4° | 103.8° |
| C5 | N1 | C4 | C3 | 179.6° | 162.8° |
| C5 | N1 | C4 | H1 | 60.1° | 77.4° |
| C5 | N1 | C4 | H2 | 59.3° | 43.0° |
| N1 | C5 | C6 | H4 | 178.5° | 179.9° |
| C2 | C3 | C4 | N1 | 36.3° | 50.1° |
| C2 | C3 | C4 | H8 | 120.3° | 120.3° |
| C2 | C3 | C4 | H9 | 120.3° | 119.7° |
| C2 | C3 | C4 | H1 | 84.0° | 69.6° |
| C2 | C3 | C4 | H2 | 156.5° | 169.9° |
| C3 | C2 | C1 | H7 | 71.0° | 70.9° |
| C2 | C3 | H8 | H9 | 119.0° | 119.6° |
| C3 | C2 | H10 | H11 | 119.2° | 120.1° |
| N1 | C4 | C3 | H1 | 120.3° | 119.7° |
| N1 | C4 | C3 | H2 | 120.3° | 119.8° |
| N1 | C4 | H1 | H2 | 119.2° | 120.3° |
| C4 | N1 | C5 | H3 | 4.8° | 0.2° |
| N1 | C4 | C3 | H8 | 84.1° | 170.4° |
| N1 | C4 | C3 | H9 | 156.6° | 69.6° |
| C3 | C4 | H1 | H2 | 119.2° | 120.4° |
| C4 | C3 | H8 | H9 | 119.0° | 120.0° |
| C4 | C3 | C2 | H10 | 177.8° | 170.8° |
| C4 | C3 | C2 | H11 | 58.3° | 50.6° |
| H1 | C4 | C3 | H8 | 155.7° | 50.6° |
| H1 | C4 | C3 | H9 | 36.3° | 170.6° |
| H2 | C4 | C3 | H8 | 36.2° | 69.8° |
| H2 | C4 | C3 | H9 | 83.1° | 50.2° |
| H3 | C5 | C6 | H4 | 1.5° | 0.1° |
| H7 | C1 | C2 | H10 | 49.2° | 49.1° |
| H7 | C1 | C2 | H11 | 168.8° | 169.1° |
| H8 | C3 | C2 | H10 | 61.9° | 50.6° |
| H8 | C3 | C2 | H11 | 178.6° | 69.5° |
| H9 | C3 | C2 | H10 | 57.5° | 69.3° |
| H9 | C3 | C2 | H11 | 62.0° | 170.6° |
