W1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.49Å | |
| O | C7 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | C5 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C5 | 127.8° | 126.1° |
| C4 | C3 | N1 | 125.3° | 126.1° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| O | C7 | C6 | 119.9° | 120.0° |
| O | C7 | N2 | 123.2° | 119.9° |
| C7 | C6 | C5 | 114.4° | 109.5° |
| C6 | C7 | N2 | 116.9° | 120.0° |
| C7 | C6 | H4 | 108.3° | 109.5° |
| C7 | C6 | H5 | 108.2° | 109.5° |
| C6 | C5 | C3 | 127.7° | 126.1° |
| C6 | C5 | C1 | 127.7° | 126.0° |
| C5 | C6 | H4 | 108.2° | 109.4° |
| C5 | C6 | H5 | 108.3° | 109.5° |
| C7 | N2 | H6 | 120.0° | 120.0° |
| C7 | N2 | H7 | 120.0° | 120.1° |
| C5 | C3 | N1 | 106.9° | 107.7° |
| C3 | C5 | C1 | 104.4° | 107.9° |
| C3 | N1 | C2 | 128.9° | 126.0° |
| C3 | N1 | N | 112.1° | 108.0° |
| C5 | C1 | N | 111.6° | 108.2° |
| C5 | C1 | C | 128.4° | 125.9° |
| C2 | N1 | N | 119.0° | 126.0° |
| N1 | C2 | H11 | 109.5° | 109.5° |
| N1 | C2 | H12 | 109.5° | 109.4° |
| N1 | C2 | H13 | 109.5° | 109.5° |
| N1 | N | C1 | 105.0° | 108.2° |
| N | C1 | C | 119.8° | 125.9° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.4° | 109.5° |
| H6 | N2 | H7 | 119.9° | 119.9° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H11 | C2 | H13 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C5 | C6 | 7.5° | 0.1° |
| C4 | C3 | C5 | N1 | 177.8° | 180.0° |
| C4 | C3 | C5 | C1 | 177.2° | 179.9° |
| C4 | C3 | N1 | C2 | 5.3° | 0.0° |
| C4 | C3 | N1 | N | 176.5° | 179.8° |
| C3 | C4 | H1 | H2 | 120.0° | 119.9° |
| C3 | C4 | H1 | H3 | 120.0° | 120.1° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| O | C7 | C6 | N2 | 179.4° | 180.0° |
| O | C7 | C6 | C5 | 150.9° | 0.0° |
| O | C7 | C6 | H4 | 88.3° | 120.0° |
| O | C7 | C6 | H5 | 30.2° | 120.0° |
| O | C7 | N2 | H6 | 0.0° | 180.0° |
| O | C7 | N2 | H7 | 180.0° | 0.0° |
| C7 | C6 | C5 | H4 | 120.7° | 120.0° |
| C7 | C6 | C5 | H5 | 120.7° | 120.0° |
| C7 | C6 | C5 | C3 | 132.2° | 90.0° |
| C7 | C6 | C5 | C1 | 53.4° | 90.0° |
| C7 | C6 | H4 | H5 | 117.8° | 120.0° |
| C6 | C7 | N2 | H6 | 179.3° | 0.0° |
| C6 | C7 | N2 | H7 | 0.6° | 180.0° |
| C5 | C6 | C7 | N2 | 29.7° | 180.0° |
| C6 | C5 | C3 | C1 | 175.4° | 180.0° |
| C6 | C5 | C3 | N1 | 174.8° | 179.9° |
| C6 | C5 | C1 | N | 175.7° | 180.0° |
| C6 | C5 | C1 | C | 0.5° | 0.0° |
| C5 | C6 | H4 | H5 | 117.8° | 120.0° |
| N2 | C7 | C6 | H4 | 91.1° | 60.0° |
| N2 | C7 | C6 | H5 | 150.4° | 60.0° |
| C7 | N2 | H6 | H7 | 179.9° | 180.0° |
| C5 | C3 | N1 | C2 | 176.8° | 180.0° |
| C5 | C3 | N1 | N | 1.3° | 0.2° |
| C3 | C5 | C1 | N | 0.4° | 0.0° |
| C3 | C5 | C1 | C | 174.8° | 180.0° |
| C5 | C3 | C4 | H1 | 91.4° | 90.0° |
| C5 | C3 | C4 | H2 | 148.6° | 150.0° |
| C5 | C3 | C4 | H3 | 28.6° | 30.0° |
| C3 | C5 | C6 | H4 | 11.5° | 30.0° |
| C3 | C5 | C6 | H5 | 107.0° | 150.0° |
| N1 | C3 | C5 | C1 | 0.6° | 0.2° |
| C3 | N1 | C2 | N | 178.0° | 179.7° |
| C3 | N1 | N | C1 | 1.5° | 0.2° |
| N1 | C3 | C4 | H1 | 91.3° | 90.0° |
| N1 | C3 | C4 | H2 | 28.8° | 30.0° |
| N1 | C3 | C4 | H3 | 148.7° | 150.0° |
| C3 | N1 | C2 | H11 | 178.0° | 89.7° |
| C3 | N1 | C2 | H12 | 62.0° | 30.3° |
| C3 | N1 | C2 | H13 | 58.0° | 150.3° |
| C5 | C1 | N | N1 | 1.1° | 0.1° |
| C5 | C1 | N | C | 175.6° | 180.0° |
| C1 | C5 | C6 | H4 | 174.2° | 150.0° |
| C1 | C5 | C6 | H5 | 67.3° | 30.0° |
| C5 | C1 | C | H8 | 174.8° | 90.0° |
| C5 | C1 | C | H9 | 54.8° | 150.0° |
| C5 | C1 | C | H10 | 65.1° | 30.0° |
| C2 | N1 | N | C1 | 176.9° | 180.0° |
| N1 | C2 | H11 | H12 | 120.0° | 120.0° |
| N1 | C2 | H11 | H13 | 120.0° | 120.0° |
| N1 | C2 | H12 | H13 | 120.0° | 120.0° |
| N1 | N | C1 | C | 174.5° | 179.9° |
| N | N1 | C2 | H11 | 0.0° | 90.0° |
| N | N1 | C2 | H12 | 120.0° | 150.0° |
| N | N1 | C2 | H13 | 120.0° | 30.0° |
| N | C1 | C | H8 | 0.0° | 90.0° |
| N | C1 | C | H9 | 120.0° | 30.0° |
| N | C1 | C | H10 | 120.0° | 150.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C2 | H12 | H13 | 120.0° | 120.0° |
