WHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.25Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.41Å | 1.40Å | |
| N1 | C7 | sing | 1.38Å | 1.34Å | |
| C7 | C6 | sing | 1.40Å | 1.47Å | Aromatic |
| C7 | C2 | doub | 1.41Å | 1.49Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | C1 | doub | 1.36Å | 1.39Å | |
| C1 | C2 | sing | 1.46Å | 1.39Å | |
| C2 | C3 | sing | 1.40Å | 1.50Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O4 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.38Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C21 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | HB | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N2 | HC | sing | 1.01Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N1 | 119.7° | 119.1° |
| O1 | C9 | C8 | 118.2° | 119.2° |
| N1 | C9 | C8 | 122.0° | 121.6° |
| C9 | N1 | C7 | 120.0° | 120.9° |
| C9 | N1 | H1 | 120.0° | 119.5° |
| C9 | C8 | C1 | 120.7° | 120.2° |
| C9 | C8 | H8 | 119.7° | 119.9° |
| N1 | C7 | C6 | 120.9° | 121.0° |
| N1 | C7 | C2 | 120.7° | 119.6° |
| C7 | N1 | H1 | 120.0° | 119.5° |
| C6 | C7 | C2 | 118.4° | 119.4° |
| C7 | C6 | O2 | 117.7° | 120.2° |
| C7 | C6 | C5 | 120.6° | 119.6° |
| C7 | C2 | C1 | 117.9° | 119.0° |
| C7 | C2 | C3 | 118.1° | 119.9° |
| O2 | C6 | C5 | 121.7° | 120.2° |
| C6 | O2 | H2 | 109.5° | 114.0° |
| C6 | C5 | C4 | 121.1° | 120.7° |
| C6 | C5 | H5 | 119.5° | 119.6° |
| C5 | C4 | C3 | 123.6° | 120.7° |
| C4 | C5 | H5 | 119.4° | 119.7° |
| C5 | C4 | H4 | 118.2° | 119.7° |
| C4 | C3 | C2 | 118.1° | 119.8° |
| C4 | C3 | C10 | 120.8° | 120.1° |
| C3 | C4 | H4 | 118.2° | 119.7° |
| C8 | C1 | C2 | 118.7° | 118.6° |
| C1 | C8 | H8 | 119.7° | 119.9° |
| C8 | C1 | HA | 120.7° | 120.7° |
| C1 | C2 | C3 | 123.9° | 121.1° |
| C2 | C1 | HA | 120.7° | 120.8° |
| C2 | C3 | C10 | 121.1° | 120.1° |
| C3 | C10 | O4 | 110.9° | 109.5° |
| C3 | C10 | C11 | 109.8° | 109.5° |
| C3 | C10 | H10 | 107.4° | 109.5° |
| O4 | C10 | C11 | 106.5° | 109.4° |
| O4 | C10 | H10 | 110.6° | 109.5° |
| C10 | O4 | HB | 109.5° | 114.0° |
| C10 | C11 | N2 | 112.2° | 109.5° |
| C11 | C10 | H10 | 111.7° | 109.5° |
| C10 | C11 | H111 | 108.6° | 109.5° |
| C10 | C11 | H112 | 108.0° | 109.5° |
| C11 | N2 | C12 | 121.0° | 111.0° |
| N2 | C11 | H111 | 108.6° | 109.5° |
| N2 | C11 | H112 | 108.0° | 109.5° |
| C11 | N2 | HC | 105.8° | 111.0° |
| N2 | C12 | C13 | 113.4° | 109.4° |
| N2 | C12 | C14 | 110.9° | 109.5° |
| C12 | N2 | HC | 105.8° | 111.0° |
| N2 | C12 | H12 | 105.8° | 109.5° |
| C13 | C12 | C14 | 109.7° | 109.5° |
| C13 | C12 | H12 | 107.1° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C14 | C15 | 108.0° | 109.5° |
| C14 | C12 | H12 | 109.8° | 109.5° |
| C12 | C14 | H141 | 110.0° | 109.4° |
| C12 | C14 | H142 | 110.3° | 109.5° |
| C14 | C15 | C20 | 120.6° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C15 | C14 | H141 | 110.0° | 109.5° |
| C15 | C14 | H142 | 110.3° | 109.5° |
| C20 | C15 | C16 | 120.1° | 120.1° |
| C15 | C20 | C19 | 119.9° | 120.1° |
| C15 | C20 | H20 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C18 | O3 | 120.1° | 120.1° |
| C19 | C18 | C17 | 119.9° | 119.9° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| O3 | C18 | C17 | 120.0° | 120.1° |
| C18 | O3 | C21 | 121.0° | 117.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| O3 | C21 | H211 | 109.5° | 109.5° |
| O3 | C21 | H212 | 109.5° | 109.5° |
| O3 | C21 | H213 | 109.5° | 109.5° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| H111 | C11 | H112 | 111.6° | 109.4° |
| H131 | C13 | H132 | 109.4° | 109.4° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.4° |
| H141 | C14 | H142 | 108.3° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N1 | C8 | 179.9° | 179.7° |
| O1 | C9 | N1 | C7 | 179.9° | 180.0° |
| O1 | C9 | C8 | C1 | 179.7° | 179.9° |
| O1 | C9 | N1 | H1 | 0.1° | 0.1° |
| O1 | C9 | C8 | H8 | 0.3° | 0.0° |
| C9 | N1 | C7 | H1 | 180.0° | 180.0° |
| C9 | N1 | C7 | C6 | 179.8° | 180.0° |
| C9 | N1 | C7 | C2 | 0.5° | 0.0° |
| N1 | C9 | C8 | C1 | 0.1° | 0.3° |
| N1 | C9 | C8 | H8 | 179.8° | 179.7° |
| C8 | C9 | N1 | C7 | 0.1° | 0.3° |
| C9 | C8 | C1 | H8 | 180.0° | 180.0° |
| C9 | C8 | C1 | C2 | 0.2° | 0.0° |
| C8 | C9 | N1 | H1 | 179.9° | 179.7° |
| C9 | C8 | C1 | HA | 179.8° | 180.0° |
| N1 | C7 | C6 | C2 | 179.7° | 179.9° |
| N1 | C7 | C6 | O2 | 0.8° | 0.0° |
| N1 | C7 | C6 | C5 | 179.8° | 180.0° |
| N1 | C7 | C2 | C1 | 0.8° | 0.2° |
| N1 | C7 | C2 | C3 | 179.9° | 180.0° |
| C7 | C6 | O2 | C5 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C2 | C1 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 0.4° | 0.0° |
| C6 | C7 | N1 | H1 | 0.2° | 0.1° |
| C7 | C6 | O2 | H2 | 155.5° | 90.0° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C7 | C6 | O2 | 178.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C2 | C3 | C4 | 0.4° | 0.0° |
| C7 | C2 | C1 | C8 | 0.6° | 0.3° |
| C7 | C2 | C1 | C3 | 179.1° | 179.7° |
| C7 | C2 | C3 | C10 | 179.0° | 179.9° |
| C2 | C7 | N1 | H1 | 179.5° | 180.0° |
| C7 | C2 | C1 | HA | 179.4° | 179.7° |
| O2 | C6 | C5 | C4 | 179.1° | 180.0° |
| O2 | C6 | C5 | H5 | 0.9° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | O2 | H2 | 23.5° | 90.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C10 | 179.3° | 180.0° |
| C4 | C3 | C2 | C1 | 179.4° | 179.7° |
| C4 | C3 | C2 | C10 | 179.4° | 179.9° |
| C4 | C3 | C10 | O4 | 8.2° | 25.0° |
| C4 | C3 | C10 | C11 | 109.2° | 95.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C10 | H10 | 129.2° | 145.0° |
| C8 | C1 | C2 | HA | 180.0° | 180.0° |
| C8 | C1 | C2 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C10 | 0.0° | 0.3° |
| C2 | C1 | C8 | H8 | 179.9° | 180.0° |
| C2 | C3 | C10 | O4 | 172.4° | 155.0° |
| C2 | C3 | C10 | C11 | 70.2° | 85.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C3 | C2 | C1 | HA | 0.3° | 0.0° |
| C2 | C3 | C10 | H10 | 51.4° | 35.0° |
| C3 | C10 | O4 | C11 | 119.4° | 120.0° |
| C3 | C10 | O4 | H10 | 119.0° | 120.0° |
| C3 | C10 | C11 | H10 | 119.0° | 120.0° |
| C3 | C10 | C11 | N2 | 179.6° | 180.0° |
| C10 | C3 | C4 | H4 | 0.7° | 0.0° |
| C3 | C10 | O4 | HB | 102.8° | 60.0° |
| C3 | C10 | C11 | H111 | 59.6° | 60.0° |
| C3 | C10 | C11 | H112 | 61.5° | 60.0° |
| O4 | C10 | C11 | H10 | 120.9° | 120.0° |
| O4 | C10 | C11 | N2 | 59.5° | 60.0° |
| O4 | C10 | C11 | H111 | 60.5° | 60.0° |
| O4 | C10 | C11 | H112 | 178.4° | 180.0° |
| C10 | C11 | N2 | H111 | 120.0° | 120.0° |
| C10 | C11 | N2 | H112 | 118.8° | 120.0° |
| C10 | C11 | N2 | C12 | 159.9° | 180.0° |
| C11 | C10 | O4 | HB | 16.6° | 60.0° |
| C10 | C11 | H111 | H112 | 118.9° | 120.0° |
| C10 | C11 | N2 | HC | 39.9° | 56.1° |
| C11 | N2 | C12 | HC | 120.0° | 123.9° |
| C11 | N2 | C12 | C13 | 60.5° | 85.0° |
| C11 | N2 | C12 | C14 | 175.7° | 155.0° |
| N2 | C11 | C10 | H10 | 61.4° | 60.0° |
| N2 | C11 | H111 | H112 | 118.9° | 120.0° |
| C11 | N2 | C12 | H12 | 56.7° | 35.0° |
| N2 | C12 | C13 | C14 | 124.5° | 120.0° |
| N2 | C12 | C13 | H12 | 116.3° | 120.0° |
| N2 | C12 | C14 | H12 | 116.6° | 120.0° |
| N2 | C12 | C14 | C15 | 137.3° | 65.0° |
| C12 | N2 | C11 | H111 | 80.0° | 60.0° |
| C12 | N2 | C11 | H112 | 41.1° | 60.0° |
| N2 | C12 | C13 | H131 | 138.6° | 180.0° |
| N2 | C12 | C13 | H132 | 101.5° | 60.0° |
| N2 | C12 | C13 | H133 | 18.6° | 60.0° |
| N2 | C12 | C14 | H141 | 17.3° | 55.0° |
| N2 | C12 | C14 | H142 | 102.1° | 174.9° |
| C13 | C12 | C14 | H12 | 117.5° | 120.0° |
| C13 | C12 | C14 | C15 | 96.7° | 175.0° |
| C13 | C12 | N2 | HC | 179.5° | 151.1° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.1° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C12 | C14 | H141 | 143.3° | 65.0° |
| C13 | C12 | C14 | H142 | 23.9° | 55.0° |
| C12 | C14 | C15 | H141 | 120.0° | 120.0° |
| C12 | C14 | C15 | H142 | 120.6° | 120.0° |
| C12 | C14 | C15 | C20 | 80.4° | 90.0° |
| C12 | C14 | C15 | C16 | 99.0° | 90.3° |
| C14 | C12 | N2 | HC | 55.7° | 31.1° |
| C14 | C12 | C13 | H131 | 96.9° | 59.9° |
| C14 | C12 | C13 | H132 | 23.1° | 60.0° |
| C14 | C12 | C13 | H133 | 143.1° | 180.0° |
| C12 | C14 | H141 | H142 | 120.6° | 120.0° |
| C14 | C15 | C20 | C16 | 179.5° | 179.7° |
| C14 | C15 | C20 | C19 | 179.1° | 180.0° |
| C14 | C15 | C16 | C17 | 179.3° | 179.7° |
| C15 | C14 | C12 | H12 | 20.7° | 55.0° |
| C15 | C14 | H141 | H142 | 120.6° | 120.0° |
| C14 | C15 | C20 | H20 | 0.9° | 0.0° |
| C14 | C15 | C16 | H16 | 0.7° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | C17 | 0.2° | 0.5° |
| C20 | C15 | C14 | H141 | 39.6° | 30.0° |
| C20 | C15 | C14 | H142 | 159.0° | 150.0° |
| C20 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C20 | C19 | H19 | 179.5° | 180.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.5° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | H141 | 141.0° | 149.8° |
| C16 | C15 | C14 | H142 | 21.6° | 29.7° |
| C16 | C15 | C20 | H20 | 179.6° | 179.7° |
| C15 | C16 | C17 | H17 | 179.9° | 179.7° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | O3 | 179.4° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C18 | O3 | C17 | 179.8° | 179.9° |
| C19 | C18 | O3 | C21 | 108.1° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.2° |
| C18 | C19 | C20 | H20 | 179.5° | 180.0° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| O3 | C18 | C17 | C16 | 179.6° | 179.7° |
| O3 | C18 | C19 | H19 | 0.6° | 0.1° |
| O3 | C18 | C17 | H17 | 0.4° | 0.1° |
| C18 | O3 | C21 | H211 | 161.5° | 60.0° |
| C18 | O3 | C21 | H212 | 78.4° | 59.9° |
| C18 | O3 | C21 | H213 | 41.6° | 179.9° |
| C17 | C18 | O3 | C21 | 71.7° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C18 | C17 | C16 | H16 | 179.9° | 179.7° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| O3 | C21 | H211 | H212 | 120.0° | 120.0° |
| O3 | C21 | H211 | H213 | 120.0° | 120.0° |
| O3 | C21 | H212 | H213 | 120.0° | 120.0° |
| H8 | C8 | C1 | HA | 0.1° | 0.0° |
| H5 | C5 | C4 | H4 | 0.2° | 0.1° |
| H10 | C10 | O4 | HB | 138.1° | 180.0° |
| H10 | C10 | C11 | H111 | 178.6° | NaN° |
| H10 | C10 | C11 | H112 | 57.5° | 60.1° |
| H111 | C11 | N2 | HC | 160.0° | 176.1° |
| H112 | C11 | N2 | HC | 78.9° | 63.9° |
| HC | N2 | C12 | H12 | 63.3° | 88.9° |
| H12 | C12 | C13 | H131 | 22.2° | 60.0° |
| H12 | C12 | C13 | H132 | 142.2° | 180.0° |
| H12 | C12 | C13 | H133 | 97.8° | 60.0° |
| H12 | C12 | C14 | H141 | 99.3° | 175.0° |
| H12 | C12 | C14 | H142 | 141.3° | 65.0° |
| H131 | C13 | H132 | H133 | 119.9° | 120.0° |
| H20 | C20 | C19 | H19 | 0.5° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H211 | C21 | H212 | H213 | 119.9° | 120.0° |
