W4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.45Å | |
| O | C4 | doub | 1.22Å | 1.16Å | |
| C4 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | N | trip | 1.14Å | 1.14Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.0° | 120.2° |
| C9 | C8 | C7 | 119.9° | 120.3° |
| C9 | C8 | H3 | 120.1° | 119.9° |
| C8 | C9 | H4 | 120.0° | 120.0° |
| C9 | C10 | C5 | 119.7° | 119.9° |
| C10 | C9 | H4 | 120.0° | 119.9° |
| C9 | C10 | H12 | 120.1° | 120.1° |
| C8 | C7 | C6 | 119.9° | 120.2° |
| C8 | C7 | H2 | 120.1° | 119.9° |
| C7 | C8 | H3 | 120.1° | 119.9° |
| C10 | C5 | C6 | 121.0° | 119.7° |
| C10 | C5 | C4 | 118.5° | 120.2° |
| C5 | C10 | H12 | 120.2° | 120.1° |
| C7 | C6 | C5 | 119.5° | 119.8° |
| C6 | C7 | H2 | 120.1° | 120.0° |
| C7 | C6 | H7 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C5 | C6 | H7 | 120.2° | 120.1° |
| C5 | C4 | O | 123.8° | 120.0° |
| C5 | C4 | N1 | 112.8° | 120.0° |
| O | C4 | N1 | 123.4° | 120.0° |
| C4 | N1 | C2 | 128.5° | 120.0° |
| C4 | N1 | H1 | 115.8° | 120.0° |
| N1 | C2 | C3 | 112.9° | 109.4° |
| N1 | C2 | C1 | 115.4° | 109.5° |
| C2 | N1 | H1 | 115.8° | 120.0° |
| N1 | C2 | H8 | 104.9° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C2 | C3 | N | 173.5° | 180.0° |
| C3 | C2 | H8 | 105.1° | 109.5° |
| C2 | C1 | C | 107.1° | 109.5° |
| C2 | C1 | H5 | 110.0° | 109.5° |
| C2 | C1 | H6 | 110.0° | 109.5° |
| C1 | C2 | H8 | 104.6° | 109.5° |
| C | C1 | H5 | 110.0° | 109.4° |
| C | C1 | H6 | 110.1° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.8° | 0.2° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H2 | 179.4° | 179.7° |
| C8 | C9 | C10 | H12 | 179.2° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C5 | H12 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 2.1° | 0.5° |
| C9 | C10 | C5 | C4 | 172.3° | 180.0° |
| C10 | C9 | C8 | H3 | 179.4° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.6° | 0.2° |
| C7 | C8 | C9 | H4 | 179.5° | 179.9° |
| C8 | C7 | C6 | H7 | 179.4° | 179.7° |
| C10 | C5 | C6 | C7 | 2.0° | 0.5° |
| C10 | C5 | C6 | C4 | 174.3° | 179.5° |
| C10 | C5 | C4 | O | 26.0° | 179.5° |
| C10 | C5 | C4 | N1 | 154.0° | 0.5° |
| C5 | C10 | C9 | H4 | 179.1° | 179.8° |
| C10 | C5 | C6 | H7 | 178.0° | 179.5° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 172.3° | 180.0° |
| C6 | C7 | C8 | H3 | 179.3° | 180.0° |
| C6 | C5 | C4 | O | 159.5° | 0.0° |
| C6 | C5 | C4 | N1 | 20.5° | 180.0° |
| C5 | C6 | C7 | H2 | 179.4° | 180.0° |
| C6 | C5 | C10 | H12 | 177.9° | 179.7° |
| C5 | C4 | O | N1 | 180.0° | 180.0° |
| C5 | C4 | N1 | C2 | 179.0° | 180.0° |
| C5 | C4 | N1 | H1 | 1.0° | 0.3° |
| C4 | C5 | C6 | H7 | 7.7° | 0.0° |
| C4 | C5 | C10 | H12 | 7.7° | 0.2° |
| O | C4 | N1 | C2 | 0.9° | 0.0° |
| O | C4 | N1 | H1 | 179.0° | 179.7° |
| C4 | N1 | C2 | H1 | 180.0° | 179.7° |
| C4 | N1 | C2 | C3 | 45.9° | 85.3° |
| C4 | N1 | C2 | C1 | 85.7° | 154.7° |
| C4 | N1 | C2 | H8 | 159.9° | 34.8° |
| N1 | C2 | C3 | C1 | 132.9° | 120.0° |
| N1 | C2 | C3 | H8 | 113.8° | 120.0° |
| N1 | C2 | C1 | H8 | 114.7° | 120.0° |
| N1 | C2 | C3 | N | 111.5° | 174.4° |
| N1 | C2 | C1 | C | 142.9° | 65.0° |
| N1 | C2 | C1 | H5 | 23.3° | 55.0° |
| N1 | C2 | C1 | H6 | 97.5° | 175.0° |
| C3 | C2 | C1 | H8 | 113.6° | 120.0° |
| C3 | C2 | C1 | C | 85.4° | 175.0° |
| C3 | C2 | N1 | H1 | 134.1° | 95.0° |
| C3 | C2 | C1 | H5 | 155.0° | 65.0° |
| C3 | C2 | C1 | H6 | 34.2° | 55.0° |
| C1 | C2 | C3 | N | 115.6° | 54.4° |
| C2 | C1 | C | H5 | 119.6° | 120.0° |
| C2 | C1 | C | H6 | 119.6° | 120.0° |
| C1 | C2 | N1 | H1 | 94.3° | 25.0° |
| C2 | C1 | H5 | H6 | 121.1° | 120.0° |
| C2 | C1 | C | H9 | 180.0° | 60.0° |
| C2 | C1 | C | H10 | 60.0° | 59.9° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| N | C3 | C2 | H8 | 2.3° | 65.6° |
| C | C1 | H5 | H6 | 121.1° | 120.0° |
| C | C1 | C2 | H8 | 28.2° | 55.0° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| H1 | N1 | C2 | H8 | 20.2° | 145.0° |
| H2 | C7 | C8 | H3 | 0.6° | 0.3° |
| H2 | C7 | C6 | H7 | 0.6° | 0.0° |
| H3 | C8 | C9 | H4 | 0.5° | 0.1° |
| H4 | C9 | C10 | H12 | 0.8° | 0.0° |
| H5 | C1 | C2 | H8 | 91.4° | 174.9° |
| H5 | C1 | C | H9 | 60.4° | 179.9° |
| H5 | C1 | C | H10 | 179.6° | 60.0° |
| H5 | C1 | C | H11 | 59.6° | 60.0° |
| H6 | C1 | C2 | H8 | 147.9° | 65.0° |
| H6 | C1 | C | H9 | 60.4° | 60.0° |
| H6 | C1 | C | H10 | 59.6° | 179.9° |
| H6 | C1 | C | H11 | 179.6° | 60.0° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
