WH1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.37Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.42Å | |
| C8 | O | doub | 1.22Å | 1.24Å | |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 116.1° | 120.0° |
| C | N | C8 | 120.5° | 120.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C1 | C2 | 114.4° | 109.5° |
| C1 | N | C8 | 119.7° | 119.9° |
| N | C1 | H3 | 108.2° | 109.4° |
| N | C1 | H4 | 108.2° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H3 | 108.2° | 109.5° |
| C2 | C1 | H4 | 108.2° | 109.5° |
| C1 | C2 | H6 | 108.8° | 109.5° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C2 | C3 | C4 | 120.9° | 119.6° |
| C2 | C3 | N1 | 116.7° | 119.6° |
| C3 | C2 | H6 | 108.8° | 109.5° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C3 | C4 | C5 | 118.7° | 119.1° |
| C4 | C3 | N1 | 122.5° | 120.8° |
| C3 | C4 | H7 | 120.6° | 120.4° |
| C4 | C5 | C6 | 120.1° | 118.4° |
| C5 | C4 | H7 | 120.6° | 120.4° |
| C4 | C5 | H8 | 120.0° | 120.8° |
| C5 | C6 | C7 | 117.8° | 119.2° |
| C6 | C5 | H8 | 120.0° | 120.8° |
| C5 | C6 | H9 | 121.1° | 120.4° |
| C6 | C7 | N1 | 123.5° | 120.8° |
| C7 | C6 | H9 | 121.1° | 120.4° |
| C6 | C7 | H10 | 118.3° | 119.6° |
| C7 | N1 | C3 | 117.4° | 121.7° |
| N1 | C7 | H10 | 118.2° | 119.6° |
| N | C8 | O | 120.7° | 120.0° |
| N | C8 | C9 | 120.3° | 120.0° |
| O | C8 | C9 | 119.0° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.1° |
| C8 | C9 | C14 | 120.5° | 120.2° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C10 | C9 | C14 | 120.6° | 119.7° |
| C9 | C10 | H11 | 120.2° | 120.1° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | H11 | 120.1° | 120.1° |
| C10 | C11 | H12 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.3° |
| C12 | C11 | H12 | 120.2° | 120.0° |
| C11 | C12 | H13 | 119.9° | 119.8° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C13 | C12 | H13 | 119.9° | 119.9° |
| C13 | C14 | C9 | 119.7° | 119.9° |
| C14 | C13 | H14 | 120.0° | 119.9° |
| C13 | C14 | H15 | 120.1° | 120.1° |
| C9 | C14 | H15 | 120.2° | 120.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C8 | 158.5° | 180.0° |
| C | N | C1 | C2 | 93.1° | 90.0° |
| C | N | C8 | O | 153.6° | 174.6° |
| C | N | C8 | C9 | 27.0° | 5.3° |
| N | C | H2 | H | 120.0° | 120.1° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| C | N | C1 | H3 | 27.6° | 30.0° |
| C | N | C1 | H4 | 146.2° | 150.0° |
| N | C1 | C2 | H3 | 120.7° | 119.9° |
| N | C1 | C2 | H4 | 120.7° | 120.0° |
| N | C1 | C2 | C3 | 59.3° | 180.0° |
| C1 | N | C8 | O | 3.9° | 5.4° |
| C1 | N | C8 | C9 | 175.4° | 174.6° |
| C1 | N | C | H2 | 180.0° | 88.1° |
| C1 | N | C | H | 60.0° | 31.9° |
| C1 | N | C | H1 | 60.0° | 151.9° |
| N | C1 | H3 | H4 | 117.8° | 120.0° |
| N | C1 | C2 | H6 | 61.2° | 60.0° |
| N | C1 | C2 | H5 | 179.7° | 60.0° |
| C1 | C2 | C3 | H6 | 120.4° | 120.0° |
| C1 | C2 | C3 | H5 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 78.9° | 125.0° |
| C1 | C2 | C3 | N1 | 102.3° | 55.0° |
| C2 | C1 | N | C8 | 108.4° | 90.0° |
| C2 | C1 | H3 | H4 | 117.8° | 120.0° |
| C1 | C2 | H6 | H5 | 118.7° | 120.0° |
| C2 | C3 | C4 | N1 | 178.7° | 179.9° |
| C2 | C3 | C4 | C5 | 178.7° | 180.0° |
| C2 | C3 | N1 | C7 | 178.5° | 180.0° |
| C2 | C3 | C4 | H7 | 1.3° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 61.5° | 60.0° |
| C3 | C2 | H6 | H5 | 118.8° | 120.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | N1 | C7 | 0.3° | 0.1° |
| C3 | C4 | C5 | H8 | 179.8° | 180.0° |
| C4 | C3 | C2 | H6 | 41.6° | 5.0° |
| C4 | C3 | C2 | H5 | 160.7° | 115.0° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | N1 | 0.0° | 0.1° |
| C4 | C5 | C6 | H9 | 179.8° | 179.9° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 0.1° | 0.0° |
| C6 | C5 | C4 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| C6 | C7 | N1 | H10 | 180.0° | 180.0° |
| C6 | C7 | N1 | C3 | 0.3° | 0.0° |
| C7 | C6 | C5 | H8 | 179.8° | 179.9° |
| N1 | C7 | C6 | H9 | 179.9° | 179.9° |
| N1 | C3 | C4 | H7 | 180.0° | 179.9° |
| C3 | N1 | C7 | H10 | 179.7° | 180.0° |
| N1 | C3 | C2 | H6 | 137.2° | 175.0° |
| N1 | C3 | C2 | H5 | 18.1° | 65.0° |
| N | C8 | O | C9 | 179.4° | 180.0° |
| N | C8 | C9 | C10 | 121.2° | 150.1° |
| N | C8 | C9 | C14 | 63.0° | 30.5° |
| C8 | N | C | H2 | 21.7° | 91.8° |
| C8 | N | C | H | 98.3° | 148.1° |
| C8 | N | C | H1 | 141.7° | 28.1° |
| C8 | N | C1 | H3 | 130.9° | 150.0° |
| C8 | N | C1 | H4 | 12.3° | 29.9° |
| O | C8 | C9 | C10 | 59.4° | 29.9° |
| O | C8 | C9 | C14 | 116.4° | 149.5° |
| C8 | C9 | C10 | C14 | 175.7° | 179.4° |
| C8 | C9 | C10 | C11 | 172.8° | 179.4° |
| C8 | C9 | C14 | C13 | 173.7° | 180.0° |
| C8 | C9 | C10 | H11 | 7.2° | 0.3° |
| C8 | C9 | C14 | H15 | 6.3° | 0.1° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.7° | 0.3° |
| C10 | C9 | C14 | C13 | 1.9° | 0.6° |
| C9 | C10 | C11 | H12 | 178.3° | 179.7° |
| C10 | C9 | C14 | H15 | 178.1° | 179.5° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C9 | C14 | 3.0° | 0.0° |
| C10 | C11 | C12 | H13 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.7° | 0.5° |
| C12 | C11 | C10 | H11 | 178.3° | 180.0° |
| C11 | C12 | C13 | H14 | 178.3° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.4° | 0.8° |
| C13 | C12 | C11 | H12 | 179.4° | 180.0° |
| C12 | C13 | C14 | H15 | 179.6° | 179.2° |
| C13 | C14 | C9 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 178.3° | 179.5° |
| C14 | C9 | C10 | H11 | 177.0° | 179.7° |
| C9 | C14 | C13 | H14 | 179.6° | 180.0° |
| H7 | C4 | C5 | H8 | 0.2° | 0.0° |
| H8 | C5 | C6 | H9 | 0.2° | 0.0° |
| H9 | C6 | C7 | H10 | 0.1° | 0.1° |
| H11 | C10 | C11 | H12 | 1.7° | 0.0° |
| H14 | C13 | C12 | H13 | 1.7° | 0.2° |
| H14 | C13 | C14 | H15 | 0.4° | 0.0° |
| H2 | C | H | H1 | 120.0° | 119.9° |
| H3 | C1 | C2 | H6 | 59.5° | 179.9° |
| H3 | C1 | C2 | H5 | 59.6° | 60.0° |
| H4 | C1 | C2 | H6 | 178.1° | 60.0° |
| H4 | C1 | C2 | H5 | 59.0° | 180.0° |
| H12 | C11 | C12 | H13 | 0.6° | 0.0° |
