W04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C2 | doub | 1.21Å | 1.23Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.39Å | 1.40Å | |
| C3 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.7° | 120.8° |
| C6 | C5 | C7 | 121.3° | 120.7° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.4° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C4 | C5 | C7 | 117.9° | 118.5° |
| C5 | C4 | C3 | 119.1° | 119.1° |
| C5 | C4 | H2 | 120.4° | 120.4° |
| C5 | C7 | C8 | 119.4° | 119.3° |
| C5 | C7 | H6 | 120.3° | 120.3° |
| C4 | C3 | N1 | 119.1° | 119.7° |
| C4 | C3 | N2 | 123.0° | 120.6° |
| C3 | C4 | H2 | 120.5° | 120.4° |
| C7 | C8 | N2 | 123.5° | 120.8° |
| C8 | C7 | H6 | 120.3° | 120.4° |
| C7 | C8 | H7 | 118.2° | 119.6° |
| O | C2 | N1 | 124.0° | 120.0° |
| O | C2 | C1 | 120.5° | 120.0° |
| C | N | C1 | 112.5° | 111.0° |
| C | N | H10 | 108.7° | 111.0° |
| N | C | H12 | 109.5° | 109.4° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N1 | C3 | N2 | 117.9° | 119.7° |
| C3 | N1 | C2 | 127.8° | 120.0° |
| C3 | N1 | H1 | 116.1° | 120.0° |
| C3 | N2 | C8 | 117.0° | 121.6° |
| N1 | C2 | C1 | 115.5° | 120.0° |
| C2 | N1 | H1 | 116.1° | 120.0° |
| C2 | C1 | N | 111.4° | 109.5° |
| C2 | C1 | H8 | 109.0° | 109.5° |
| C2 | C1 | H9 | 109.0° | 109.5° |
| N2 | C8 | H7 | 118.3° | 119.5° |
| N | C1 | H8 | 109.0° | 109.5° |
| N | C1 | H9 | 109.0° | 109.4° |
| C1 | N | H10 | 108.7° | 111.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | C7 | 177.7° | 180.0° |
| C6 | C5 | C4 | C3 | 175.8° | 180.0° |
| C6 | C5 | C7 | C8 | 175.5° | 180.0° |
| C6 | C5 | C4 | H2 | 4.2° | 0.3° |
| C5 | C6 | H3 | H4 | 120.0° | 119.9° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 4.5° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C7 | C8 | 2.2° | 0.0° |
| C5 | C4 | C3 | N1 | 178.0° | 179.7° |
| C5 | C4 | C3 | N2 | 0.3° | 0.0° |
| C4 | C5 | C6 | H3 | 91.2° | 90.0° |
| C4 | C5 | C6 | H4 | 148.8° | 150.0° |
| C4 | C5 | C6 | H5 | 28.8° | 30.0° |
| C4 | C5 | C7 | H6 | 177.8° | 179.9° |
| C7 | C5 | C4 | C3 | 1.9° | 0.0° |
| C5 | C7 | C8 | H6 | 180.0° | 179.9° |
| C5 | C7 | C8 | N2 | 0.9° | 0.0° |
| C7 | C5 | C4 | H2 | 178.1° | 179.7° |
| C7 | C5 | C6 | H3 | 91.2° | 90.0° |
| C7 | C5 | C6 | H4 | 28.8° | 30.0° |
| C7 | C5 | C6 | H5 | 148.8° | 150.0° |
| C5 | C7 | C8 | H7 | 179.1° | 180.0° |
| C4 | C3 | N1 | N2 | 178.4° | 179.7° |
| C4 | C3 | N1 | C2 | 19.3° | 174.9° |
| C4 | C3 | N2 | C8 | 1.0° | 0.1° |
| C4 | C3 | N1 | H1 | 160.7° | 5.4° |
| C7 | C8 | N2 | C3 | 0.8° | 0.1° |
| C7 | C8 | N2 | H7 | 180.0° | 180.0° |
| O | C2 | N1 | C3 | 7.1° | 4.8° |
| O | C2 | N1 | C1 | 180.0° | 179.9° |
| O | C2 | C1 | N | 11.5° | 0.1° |
| O | C2 | N1 | H1 | 172.9° | 174.9° |
| O | C2 | C1 | H8 | 131.8° | 120.0° |
| O | C2 | C1 | H9 | 108.8° | 120.0° |
| C | N | C1 | C2 | 95.3° | 180.0° |
| C | N | C1 | H10 | 120.4° | 123.9° |
| C | N | C1 | H8 | 144.4° | 59.9° |
| C | N | C1 | H9 | 25.0° | 60.0° |
| N | C | H12 | H13 | 120.1° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 172.9° | 175.2° |
| N1 | C3 | N2 | C8 | 179.4° | 179.7° |
| N1 | C3 | C4 | H2 | 2.0° | 0.1° |
| N2 | C3 | N1 | C2 | 159.1° | 4.7° |
| N2 | C3 | N1 | H1 | 20.9° | 174.9° |
| N2 | C3 | C4 | H2 | 179.7° | 179.7° |
| C3 | N2 | C8 | H7 | 179.3° | 179.9° |
| N1 | C2 | C1 | N | 168.5° | 180.0° |
| N1 | C2 | C1 | H8 | 48.2° | 60.0° |
| N1 | C2 | C1 | H9 | 71.2° | 60.0° |
| C2 | C1 | N | H8 | 120.3° | 120.1° |
| C2 | C1 | N | H9 | 120.3° | 120.0° |
| C1 | C2 | N1 | H1 | 7.1° | 5.1° |
| C2 | C1 | H8 | H9 | 119.1° | 120.0° |
| C2 | C1 | N | H10 | 144.2° | 56.1° |
| N2 | C8 | C7 | H6 | 179.1° | 180.0° |
| N | C1 | H8 | H9 | 119.1° | 119.9° |
| C1 | N | C | H12 | 180.0° | 180.0° |
| C1 | N | C | H13 | 60.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 60.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.1° |
| H6 | C7 | C8 | H7 | 0.9° | 0.1° |
| H8 | C1 | N | H10 | 23.9° | 64.0° |
| H9 | C1 | N | H10 | 95.5° | 176.0° |
| H10 | N | C | H12 | 59.6° | 56.1° |
| H10 | N | C | H13 | 60.4° | 63.9° |
| H10 | N | C | H14 | 179.6° | 176.0° |
| H12 | C | H13 | H14 | 119.9° | 120.0° |
