WYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.54Å | 1.52Å | |
| C11 | C5 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| C6 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C5 | 110.8° | 107.9° |
| C11 | C10 | N2 | 112.2° | 109.4° |
| C11 | C10 | H9 | 108.8° | 109.5° |
| C11 | C10 | H10 | 108.8° | 109.5° |
| C10 | C11 | H12 | 109.2° | 109.8° |
| C10 | C11 | H11 | 109.2° | 109.8° |
| C11 | C5 | C4 | 131.5° | 128.8° |
| C11 | C5 | C6 | 121.1° | 123.7° |
| C5 | C11 | H12 | 109.2° | 109.8° |
| C5 | C11 | H11 | 109.1° | 109.8° |
| C2 | C3 | C4 | 118.7° | 119.9° |
| C3 | C2 | C1 | 121.3° | 120.5° |
| C3 | C2 | H2 | 119.4° | 119.7° |
| C2 | C3 | H3 | 120.6° | 120.1° |
| C3 | C4 | C5 | 134.4° | 134.4° |
| C3 | C4 | C7 | 119.1° | 119.8° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C10 | N2 | C9 | 111.1° | 111.5° |
| N2 | C10 | H9 | 108.8° | 109.5° |
| N2 | C10 | H10 | 108.8° | 109.4° |
| C10 | N2 | H13 | 109.0° | 110.9° |
| C2 | C1 | C8 | 121.6° | 120.6° |
| C2 | C1 | H1 | 119.2° | 119.6° |
| C1 | C2 | H2 | 119.4° | 119.8° |
| C4 | C5 | C6 | 107.3° | 107.4° |
| C5 | C4 | C7 | 106.5° | 105.8° |
| C5 | C6 | C9 | 124.3° | 123.0° |
| C5 | C6 | N1 | 109.9° | 109.6° |
| N2 | C9 | C6 | 109.3° | 108.4° |
| N2 | C9 | H6 | 109.5° | 109.7° |
| N2 | C9 | H7 | 109.5° | 109.7° |
| C9 | N2 | H13 | 109.1° | 111.0° |
| C4 | C7 | C8 | 121.9° | 119.3° |
| C4 | C7 | N1 | 107.9° | 107.3° |
| C1 | C8 | C7 | 117.5° | 119.9° |
| C8 | C1 | H1 | 119.2° | 119.7° |
| C1 | C8 | H5 | 121.2° | 120.1° |
| C9 | C6 | N1 | 125.7° | 127.5° |
| C6 | C9 | H6 | 109.5° | 109.7° |
| C6 | C9 | H7 | 109.5° | 109.7° |
| C6 | N1 | C7 | 108.4° | 109.9° |
| C6 | N1 | H4 | 125.8° | 125.1° |
| C8 | C7 | N1 | 130.2° | 133.4° |
| C7 | C8 | H5 | 121.3° | 120.1° |
| C7 | N1 | H4 | 125.8° | 125.0° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H12 | C11 | H11 | 109.4° | 109.8° |
| H6 | C9 | H7 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C5 | H12 | 120.2° | 119.6° |
| C10 | C11 | C5 | H11 | 120.2° | 119.6° |
| C11 | C10 | N2 | H9 | 120.4° | 120.0° |
| C11 | C10 | N2 | H10 | 120.4° | 120.0° |
| C10 | C11 | C5 | C4 | 167.8° | 164.2° |
| C10 | C11 | C5 | C6 | 11.6° | 15.7° |
| C11 | C10 | N2 | C9 | 66.1° | 71.2° |
| C11 | C10 | H9 | H10 | 118.8° | 120.1° |
| C10 | C11 | H12 | H11 | 119.4° | 120.7° |
| C11 | C10 | N2 | H13 | 54.2° | 53.1° |
| C11 | C5 | C4 | C3 | 1.3° | 0.2° |
| C5 | C11 | C10 | N2 | 43.4° | 48.8° |
| C11 | C5 | C4 | C6 | 179.4° | 179.9° |
| C11 | C5 | C4 | C7 | 178.8° | 179.8° |
| C11 | C5 | C6 | C9 | 0.1° | 0.1° |
| C11 | C5 | C6 | N1 | 178.5° | 179.9° |
| C5 | C11 | C10 | H9 | 163.8° | 168.8° |
| C5 | C11 | C10 | H10 | 77.0° | 71.1° |
| C5 | C11 | H12 | H11 | 119.4° | 120.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.9° | 179.9° |
| C2 | C3 | C4 | C7 | 0.1° | 0.1° |
| C3 | C2 | C1 | C8 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 179.3° | 179.9° |
| C3 | C4 | C7 | C8 | 0.5° | 0.1° |
| C3 | C4 | C7 | N1 | 179.9° | 179.9° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C10 | N2 | C9 | H13 | 120.2° | 124.3° |
| C10 | N2 | C9 | C6 | 50.8° | 51.6° |
| N2 | C10 | H9 | H10 | 118.8° | 120.0° |
| N2 | C10 | C11 | H12 | 163.6° | 168.4° |
| N2 | C10 | C11 | H11 | 76.8° | 70.9° |
| C10 | N2 | C9 | H6 | 170.8° | 68.1° |
| C10 | N2 | C9 | H7 | 69.1° | 171.4° |
| C2 | C1 | C8 | H1 | 180.0° | 179.8° |
| C2 | C1 | C8 | C7 | 0.4° | 0.1° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C8 | H5 | 179.6° | 179.8° |
| C4 | C5 | C6 | C9 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 1.0° | 0.0° |
| C5 | C4 | C7 | C8 | 179.4° | 179.9° |
| C5 | C4 | C7 | N1 | 0.0° | 0.1° |
| C4 | C5 | C11 | H12 | 47.5° | 44.6° |
| C4 | C5 | C11 | H11 | 72.0° | 76.2° |
| C5 | C4 | C3 | H3 | 0.1° | 0.1° |
| C5 | C6 | C9 | N2 | 19.5° | 16.7° |
| C6 | C5 | C4 | C7 | 0.6° | 0.1° |
| C5 | C6 | C9 | N1 | 178.1° | 180.0° |
| C5 | C6 | N1 | C7 | 1.0° | 0.0° |
| C6 | C5 | C11 | H12 | 131.8° | 135.3° |
| C6 | C5 | C11 | H11 | 108.6° | 103.9° |
| C5 | C6 | C9 | H6 | 139.5° | 103.0° |
| C5 | C6 | C9 | H7 | 100.5° | 136.5° |
| C5 | C6 | N1 | H4 | 179.0° | 180.0° |
| N2 | C9 | C6 | H6 | 120.0° | 119.7° |
| N2 | C9 | C6 | H7 | 120.0° | 119.8° |
| N2 | C9 | C6 | N1 | 162.4° | 163.3° |
| C9 | N2 | C10 | H9 | 173.5° | 168.7° |
| C9 | N2 | C10 | H10 | 54.3° | 48.7° |
| N2 | C9 | H6 | H7 | 120.1° | 120.5° |
| C4 | C7 | C8 | C1 | 0.7° | 0.0° |
| C4 | C7 | N1 | C6 | 0.6° | 0.1° |
| C4 | C7 | C8 | N1 | 179.2° | 180.0° |
| C7 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C7 | C8 | H5 | 179.3° | 179.7° |
| C4 | C7 | N1 | H4 | 179.4° | 179.9° |
| C1 | C8 | C7 | H5 | 180.0° | 179.7° |
| C1 | C8 | C7 | N1 | 179.9° | 180.0° |
| C8 | C1 | C2 | H2 | 179.8° | 179.9° |
| C9 | C6 | N1 | C7 | 179.3° | 180.0° |
| C6 | C9 | H6 | H7 | 120.1° | 120.5° |
| C9 | C6 | N1 | H4 | 0.6° | 0.0° |
| C6 | C9 | N2 | H13 | 69.4° | 72.7° |
| C6 | N1 | C7 | C8 | 178.7° | 179.9° |
| C6 | N1 | C7 | H4 | 180.0° | 180.0° |
| N1 | C6 | C9 | H6 | 42.4° | 77.0° |
| N1 | C6 | C9 | H7 | 77.6° | 43.5° |
| C7 | C8 | C1 | H1 | 179.6° | 179.7° |
| C8 | C7 | N1 | H4 | 1.3° | 0.1° |
| N1 | C7 | C8 | H5 | 0.1° | 0.3° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C8 | H5 | 0.4° | 0.0° |
| H9 | C10 | C11 | H12 | 76.0° | 71.6° |
| H9 | C10 | C11 | H11 | 43.5° | 49.2° |
| H9 | C10 | N2 | H13 | 66.2° | 66.9° |
| H10 | C10 | C11 | H12 | 43.2° | 48.5° |
| H10 | C10 | C11 | H11 | 162.8° | 169.2° |
| H10 | C10 | N2 | H13 | 174.6° | 173.1° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H6 | C9 | N2 | H13 | 50.6° | 167.6° |
| H7 | C9 | N2 | H13 | 170.6° | 47.1° |
