AWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C19 | doub | 1.21Å | 1.24Å | |
| C19 | O6 | sing | 1.35Å | 1.35Å | |
| C19 | C18 | sing | 1.48Å | 1.53Å | |
| C18 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.35Å | |
| N2 | C13 | doub | 1.31Å | 1.36Å | |
| C13 | N1 | sing | 1.37Å | 1.35Å | |
| C13 | S | sing | 1.77Å | 1.70Å | |
| N1 | C1 | sing | 1.46Å | 1.49Å | |
| N1 | C2 | sing | 1.32Å | 1.36Å | |
| S | C3 | sing | 1.77Å | 1.68Å | |
| C3 | C2 | sing | 1.47Å | 1.40Å | |
| C3 | C4 | doub | 1.36Å | 1.49Å | |
| C2 | O1 | doub | 1.22Å | 1.28Å | |
| C4 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.38Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O4 | sing | 1.34Å | 1.33Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4C | sing | 1.08Å | 1.08Å | |
| C6 | HA | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C19 | O6 | 119.1° | 120.0° |
| O5 | C19 | C18 | 123.3° | 120.0° |
| O6 | C19 | C18 | 117.4° | 120.0° |
| C19 | O6 | H6 | 109.5° | 117.0° |
| C19 | C18 | C17 | 125.2° | 120.1° |
| C19 | C18 | C20 | 116.1° | 120.1° |
| C17 | C18 | C20 | 118.7° | 119.9° |
| C18 | C17 | C16 | 120.9° | 120.2° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C18 | C20 | C14 | 121.2° | 119.7° |
| C18 | C20 | H20 | 119.4° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.3° |
| C16 | C17 | H17 | 119.6° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C15 | C14 | 118.3° | 120.2° |
| C15 | C16 | H16 | 120.0° | 119.8° |
| C16 | C15 | H15 | 120.8° | 119.9° |
| C15 | C14 | C20 | 120.9° | 119.8° |
| C15 | C14 | N2 | 123.8° | 120.1° |
| C14 | C15 | H15 | 120.8° | 119.9° |
| C20 | C14 | N2 | 115.3° | 120.1° |
| C14 | C20 | H20 | 119.4° | 120.2° |
| C14 | N2 | C13 | 122.6° | 120.0° |
| N2 | C13 | N1 | 120.8° | 126.6° |
| N2 | C13 | S | 124.4° | 126.7° |
| N1 | C13 | S | 114.8° | 106.7° |
| C13 | N1 | C1 | 125.7° | 120.7° |
| C13 | N1 | C2 | 107.3° | 118.7° |
| C13 | S | C3 | 91.9° | 94.8° |
| C1 | N1 | C2 | 127.0° | 120.7° |
| N1 | C1 | H11C | 109.5° | 109.5° |
| N1 | C1 | H12C | 109.5° | 109.4° |
| N1 | C1 | H13C | 109.4° | 109.5° |
| N1 | C2 | C3 | 118.6° | 115.3° |
| N1 | C2 | O1 | 121.1° | 122.3° |
| S | C3 | C2 | 107.3° | 104.5° |
| S | C3 | C4 | 123.1° | 127.8° |
| C2 | C3 | C4 | 129.5° | 127.7° |
| C3 | C2 | O1 | 120.3° | 122.3° |
| C3 | C4 | C5 | 126.0° | 119.9° |
| C3 | C4 | H4C | 117.0° | 120.0° |
| C4 | C5 | C10 | 116.6° | 120.2° |
| C4 | C5 | C6 | 124.2° | 120.2° |
| C5 | C4 | H4C | 117.0° | 120.0° |
| C10 | C5 | C6 | 119.3° | 119.6° |
| C5 | C10 | O2 | 117.4° | 120.2° |
| C5 | C10 | C9 | 120.8° | 119.7° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | HA | 120.0° | 120.1° |
| O2 | C10 | C9 | 121.8° | 120.1° |
| C10 | O2 | C11 | 124.7° | 117.0° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| O2 | C11 | C12 | 106.3° | 109.4° |
| O2 | C11 | H111 | 110.3° | 109.5° |
| O2 | C11 | H112 | 110.3° | 109.5° |
| C11 | C12 | O4 | 121.7° | 120.0° |
| C11 | C12 | O3 | 120.0° | 120.0° |
| C12 | C11 | H111 | 110.3° | 109.5° |
| C12 | C11 | H112 | 110.2° | 109.5° |
| O4 | C12 | O3 | 118.3° | 120.0° |
| C12 | O4 | H4 | 109.5° | 117.0° |
| C9 | C8 | C7 | 119.2° | 120.4° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.4° | 119.8° |
| C8 | C7 | C6 | 120.8° | 120.3° |
| C7 | C8 | H8 | 120.4° | 119.8° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C6 | HA | 120.0° | 120.1° |
| C6 | C7 | H7 | 119.6° | 119.8° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C19 | O6 | C18 | 175.6° | 179.7° |
| O5 | C19 | C18 | C17 | 4.5° | 180.0° |
| O5 | C19 | C18 | C20 | 172.8° | 0.2° |
| O5 | C19 | O6 | H6 | 0.0° | 0.0° |
| O6 | C19 | C18 | C17 | 179.9° | 0.4° |
| O6 | C19 | C18 | C20 | 2.7° | 179.4° |
| C19 | C18 | C17 | C20 | 177.2° | 179.8° |
| C19 | C18 | C17 | C16 | 178.7° | 180.0° |
| C19 | C18 | C20 | C14 | 178.5° | 179.7° |
| C18 | C19 | O6 | H6 | 175.6° | 179.7° |
| C19 | C18 | C17 | H17 | 1.4° | 0.0° |
| C19 | C18 | C20 | H20 | 1.6° | 0.1° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 1.3° | 0.1° |
| C17 | C18 | C20 | C14 | 1.0° | 0.5° |
| C17 | C18 | C20 | H20 | 179.0° | 179.8° |
| C18 | C17 | C16 | H16 | 178.7° | 180.0° |
| C20 | C18 | C17 | C16 | 1.5° | 0.2° |
| C18 | C20 | C14 | C15 | 0.3° | 0.5° |
| C18 | C20 | C14 | H20 | 180.0° | 179.8° |
| C18 | C20 | C14 | N2 | 179.3° | 179.7° |
| C20 | C18 | C17 | H17 | 178.5° | 179.8° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C17 | C16 | C15 | H15 | 179.4° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C20 | 0.1° | 0.3° |
| C16 | C15 | C14 | N2 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 178.7° | 180.0° |
| C15 | C14 | C20 | N2 | 179.6° | 179.7° |
| C15 | C14 | N2 | C13 | 112.6° | 45.0° |
| C15 | C14 | C20 | H20 | 179.7° | 179.7° |
| C14 | C15 | C16 | H16 | 179.4° | 179.9° |
| C20 | C14 | N2 | C13 | 67.0° | 135.3° |
| C20 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | N2 | C13 | N1 | 178.6° | 180.0° |
| C14 | N2 | C13 | S | 2.0° | 0.3° |
| N2 | C14 | C20 | H20 | 0.7° | 0.0° |
| N2 | C14 | C15 | H15 | 0.6° | 0.0° |
| N2 | C13 | N1 | S | 179.5° | 179.8° |
| N2 | C13 | N1 | C1 | 1.1° | 0.0° |
| N2 | C13 | N1 | C2 | 179.0° | 179.9° |
| N2 | C13 | S | C3 | 178.4° | 180.0° |
| C13 | N1 | C1 | C2 | 179.8° | 179.9° |
| N1 | C13 | S | C3 | 1.0° | 0.2° |
| C13 | N1 | C2 | C3 | 0.6° | 0.1° |
| C13 | N1 | C2 | O1 | 179.8° | 180.0° |
| C13 | N1 | C1 | H11C | 180.0° | 90.0° |
| C13 | N1 | C1 | H12C | 60.0° | 150.1° |
| C13 | N1 | C1 | H13C | 60.0° | 30.1° |
| S | C13 | N1 | C1 | 179.4° | 179.7° |
| S | C13 | N1 | C2 | 0.5° | 0.2° |
| C13 | S | C3 | C2 | 1.2° | 0.2° |
| C13 | S | C3 | C4 | 179.3° | 180.0° |
| C1 | N1 | C2 | C3 | 179.6° | 179.9° |
| C1 | N1 | C2 | O1 | 0.4° | 0.1° |
| N1 | C1 | H11C | H12C | 120.0° | 120.0° |
| N1 | C1 | H11C | H13C | 120.0° | 120.1° |
| N1 | C1 | H12C | H13C | 120.0° | 120.0° |
| N1 | C2 | C3 | S | 1.3° | 0.1° |
| N1 | C2 | C3 | O1 | 179.3° | 180.0° |
| N1 | C2 | C3 | C4 | 179.3° | 179.9° |
| C2 | N1 | C1 | H11C | 0.2° | 89.9° |
| C2 | N1 | C1 | H12C | 120.2° | 30.0° |
| C2 | N1 | C1 | H13C | 119.8° | 150.0° |
| S | C3 | C2 | C4 | 178.0° | 179.8° |
| S | C3 | C2 | O1 | 179.4° | 179.9° |
| S | C3 | C4 | C5 | 3.2° | 6.5° |
| S | C3 | C4 | H4C | 176.8° | 173.5° |
| C2 | C3 | C4 | C5 | 179.1° | 173.7° |
| C2 | C3 | C4 | H4C | 0.9° | 6.3° |
| C4 | C3 | C2 | O1 | 1.5° | 0.0° |
| C3 | C4 | C5 | H4C | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 143.9° | 160.4° |
| C3 | C4 | C5 | C6 | 35.4° | 19.3° |
| C4 | C5 | C10 | C6 | 179.3° | 179.7° |
| C4 | C5 | C10 | O2 | 0.1° | 0.1° |
| C4 | C5 | C10 | C9 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 179.7° |
| C4 | C5 | C6 | HA | 0.4° | 0.0° |
| C5 | C10 | O2 | C9 | 179.3° | 179.9° |
| C5 | C10 | O2 | C11 | 139.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.6° |
| C10 | C5 | C4 | H4C | 36.1° | 19.6° |
| C10 | C5 | C6 | HA | 179.6° | 179.7° |
| C5 | C10 | C9 | H9 | 179.5° | 180.0° |
| C6 | C5 | C10 | O2 | 179.4° | 179.7° |
| C6 | C5 | C10 | C9 | 0.1° | 0.3° |
| C5 | C6 | C7 | C8 | 0.4° | 0.6° |
| C5 | C6 | C7 | HA | 180.0° | 179.7° |
| C6 | C5 | C4 | H4C | 144.6° | 160.7° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| C10 | O2 | C11 | C12 | 130.5° | 180.0° |
| O2 | C10 | C9 | C8 | 179.8° | 179.9° |
| O2 | C10 | C9 | H9 | 0.2° | 0.0° |
| C10 | O2 | C11 | H111 | 110.0° | 60.0° |
| C10 | O2 | C11 | H112 | 11.0° | 60.0° |
| C9 | C10 | O2 | C11 | 41.6° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| O2 | C11 | C12 | H111 | 119.5° | 120.0° |
| O2 | C11 | C12 | H112 | 119.5° | 120.0° |
| O2 | C11 | C12 | O4 | 90.6° | 180.0° |
| O2 | C11 | C12 | O3 | 88.5° | 0.0° |
| O2 | C11 | H111 | H112 | 121.5° | 120.0° |
| C11 | C12 | O4 | O3 | 179.1° | 180.0° |
| C12 | C11 | H111 | H112 | 121.4° | 120.0° |
| C11 | C12 | O4 | H4 | 179.2° | 180.0° |
| O4 | C12 | C11 | H111 | 149.9° | 60.0° |
| O4 | C12 | C11 | H112 | 28.9° | 60.0° |
| O3 | C12 | C11 | H111 | 31.0° | 120.0° |
| O3 | C12 | C11 | H112 | 151.9° | 120.0° |
| O3 | C12 | O4 | H4 | 0.0° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C8 | C7 | C6 | HA | 179.6° | 179.7° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.7° |
| H17 | C17 | C16 | H16 | 1.3° | 0.1° |
| H16 | C16 | C15 | H15 | 0.6° | 0.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| HA | C6 | C7 | H7 | 0.4° | 0.1° |
| H9 | C9 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C7 | H7 | 0.0° | 0.0° |
