A1H3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | O15 | sing | 1.43Å | 1.48Å | |
| O15 | C14 | sing | 1.36Å | 1.37Å | |
| C23 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O04 | S02 | doub | 1.42Å | 1.44Å | |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C08 | sing | 1.46Å | 1.47Å | Aromatic |
| O03 | S02 | doub | 1.42Å | 1.44Å | |
| S02 | N05 | sing | 1.66Å | 1.63Å | |
| S02 | C01 | sing | 1.81Å | 1.70Å | |
| C06 | N05 | sing | 1.47Å | 1.47Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| N10 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.48Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å | |
| N10 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 117.2° | 120.0° |
| C20 | C21 | C22 | 121.5° | 120.0° |
| C21 | C20 | H2 | 121.4° | 120.0° |
| C20 | C21 | H3 | 119.3° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H2 | 121.4° | 120.0° |
| C20 | C19 | H17 | 120.0° | 120.0° |
| C21 | C22 | C17 | 121.7° | 120.0° |
| C22 | C21 | H3 | 119.3° | 120.0° |
| C21 | C22 | H4 | 119.2° | 120.0° |
| C19 | C18 | C17 | 123.4° | 120.0° |
| C19 | C18 | H16 | 118.3° | 120.1° |
| C18 | C19 | H17 | 120.0° | 120.0° |
| C22 | C17 | C18 | 116.2° | 120.0° |
| C22 | C17 | C16 | 124.1° | 120.0° |
| C17 | C22 | H4 | 119.1° | 120.1° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C17 | C18 | H16 | 118.3° | 119.9° |
| C17 | C16 | O15 | 116.8° | 109.4° |
| C17 | C16 | H14 | 107.6° | 109.5° |
| C17 | C16 | H15 | 107.6° | 109.5° |
| C16 | O15 | C14 | 115.7° | 117.0° |
| O15 | C16 | H14 | 107.6° | 109.4° |
| O15 | C16 | H15 | 107.6° | 109.5° |
| O15 | C14 | C23 | 117.2° | 119.9° |
| O15 | C14 | C13 | 120.7° | 119.9° |
| C14 | C23 | C24 | 120.6° | 120.6° |
| C23 | C14 | C13 | 122.0° | 120.2° |
| C14 | C23 | H18 | 119.7° | 119.6° |
| C23 | C24 | C11 | 118.4° | 120.0° |
| C23 | C24 | H5 | 120.8° | 120.0° |
| C24 | C23 | H18 | 119.7° | 119.7° |
| C14 | C13 | C12 | 118.8° | 119.6° |
| C14 | C13 | H1 | 120.6° | 120.2° |
| C24 | C11 | C12 | 122.5° | 119.5° |
| C24 | C11 | N10 | 128.6° | 133.3° |
| C11 | C24 | H5 | 120.8° | 120.0° |
| O04 | S02 | O03 | 116.7° | 121.0° |
| O04 | S02 | N05 | 107.6° | 104.3° |
| O04 | S02 | C01 | 111.0° | 110.6° |
| C13 | C12 | C11 | 117.7° | 119.9° |
| C13 | C12 | C08 | 136.5° | 134.0° |
| C12 | C13 | H1 | 120.6° | 120.2° |
| C12 | C11 | N10 | 108.9° | 107.1° |
| C11 | C12 | C08 | 105.8° | 106.1° |
| C11 | N10 | C09 | 108.3° | 109.8° |
| C11 | N10 | H20 | 125.9° | 125.1° |
| C12 | C08 | C09 | 107.1° | 107.0° |
| C12 | C08 | C07 | 130.3° | 126.5° |
| O03 | S02 | N05 | 110.6° | 104.3° |
| O03 | S02 | C01 | 107.1° | 110.6° |
| N05 | S02 | C01 | 102.9° | 104.4° |
| S02 | N05 | C06 | 121.6° | 120.0° |
| S02 | N05 | H19 | 106.4° | 120.0° |
| S02 | C01 | H6 | 109.5° | 109.5° |
| S02 | C01 | H7 | 109.4° | 109.5° |
| S02 | C01 | H8 | 109.5° | 109.5° |
| N05 | C06 | C07 | 115.0° | 109.4° |
| N05 | C06 | H9 | 108.0° | 109.5° |
| N05 | C06 | H10 | 108.1° | 109.4° |
| C06 | N05 | H19 | 106.3° | 120.0° |
| C06 | C07 | C08 | 113.2° | 109.5° |
| C07 | C06 | H9 | 108.1° | 109.5° |
| C07 | C06 | H10 | 108.1° | 109.5° |
| C06 | C07 | H11 | 108.6° | 109.5° |
| C06 | C07 | H12 | 108.5° | 109.5° |
| N10 | C09 | C08 | 109.9° | 110.0° |
| N10 | C09 | H13 | 125.0° | 125.0° |
| C09 | N10 | H20 | 125.8° | 125.0° |
| C09 | C08 | C07 | 122.6° | 126.5° |
| C08 | C09 | H13 | 125.0° | 125.0° |
| C08 | C07 | H11 | 108.5° | 109.5° |
| C08 | C07 | H12 | 108.6° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.4° | 109.4° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H2 | 180.0° | 179.8° |
| C20 | C21 | C22 | H3 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.4° | 0.3° |
| C20 | C21 | C22 | C17 | 0.4° | 0.0° |
| C20 | C21 | C22 | H4 | 179.6° | 180.0° |
| C21 | C20 | C19 | H17 | 179.6° | 179.9° |
| C19 | C20 | C21 | C22 | 0.5° | 0.3° |
| C20 | C19 | C18 | H17 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C21 | H3 | 179.5° | 180.0° |
| C20 | C19 | C18 | H16 | 179.7° | 180.0° |
| C21 | C22 | C17 | H4 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.2° | 0.3° |
| C21 | C22 | C17 | C16 | 179.6° | 180.0° |
| C22 | C21 | C20 | H2 | 179.5° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.7° | 180.0° |
| C18 | C19 | C20 | H2 | 179.6° | 180.0° |
| C22 | C17 | C18 | C16 | 179.8° | 179.8° |
| C22 | C17 | C16 | O15 | 2.2° | 90.0° |
| C17 | C22 | C21 | H3 | 179.6° | 179.7° |
| C22 | C17 | C16 | H14 | 118.8° | 150.0° |
| C22 | C17 | C16 | H15 | 123.3° | 30.0° |
| C22 | C17 | C18 | H16 | 179.8° | 179.7° |
| C18 | C17 | C16 | O15 | 178.0° | 89.7° |
| C18 | C17 | C22 | H4 | 179.8° | 179.7° |
| C18 | C17 | C16 | H14 | 61.0° | 30.2° |
| C18 | C17 | C16 | H15 | 56.9° | 150.3° |
| C17 | C18 | C19 | H17 | 179.7° | 179.7° |
| C17 | C16 | O15 | H14 | 121.0° | 120.0° |
| C17 | C16 | O15 | H15 | 121.0° | 120.0° |
| C17 | C16 | O15 | C14 | 95.0° | 180.0° |
| C16 | C17 | C22 | H4 | 0.4° | 0.1° |
| C17 | C16 | H14 | H15 | 116.7° | 120.0° |
| C16 | C17 | C18 | H16 | 0.3° | 0.0° |
| C16 | O15 | C14 | C23 | 5.4° | 0.1° |
| C16 | O15 | C14 | C13 | 175.2° | 180.0° |
| O15 | C16 | H14 | H15 | 116.7° | 120.0° |
| O15 | C14 | C23 | C13 | 179.4° | 180.0° |
| O15 | C14 | C23 | C24 | 180.0° | 180.0° |
| O15 | C14 | C13 | C12 | 179.7° | 180.0° |
| O15 | C14 | C13 | H1 | 0.3° | 0.3° |
| C14 | O15 | C16 | H14 | 144.0° | 60.0° |
| C14 | O15 | C16 | H15 | 26.1° | 60.0° |
| O15 | C14 | C23 | H18 | 0.0° | 0.1° |
| C14 | C23 | C24 | H18 | 180.0° | 179.9° |
| C14 | C23 | C24 | C11 | 0.1° | 0.2° |
| C23 | C14 | C13 | C12 | 0.4° | 0.0° |
| C23 | C14 | C13 | H1 | 179.7° | 179.7° |
| C14 | C23 | C24 | H5 | 179.9° | 179.7° |
| C24 | C23 | C14 | C13 | 0.7° | 0.1° |
| C23 | C24 | C11 | H5 | 180.0° | 179.5° |
| C23 | C24 | C11 | C12 | 0.7° | 0.5° |
| C23 | C24 | C11 | N10 | 179.9° | 179.9° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.5° | 0.2° |
| C14 | C13 | C12 | C08 | 180.0° | 179.7° |
| C13 | C14 | C23 | H18 | 179.3° | 180.0° |
| C24 | C11 | C12 | C13 | 1.0° | 0.5° |
| C24 | C11 | C12 | N10 | 179.5° | 179.5° |
| C24 | C11 | C12 | C08 | 179.3° | 179.5° |
| C24 | C11 | N10 | C09 | 178.8° | 179.4° |
| C11 | C24 | C23 | H18 | 179.9° | 179.7° |
| C24 | C11 | N10 | H20 | 1.1° | 0.1° |
| O04 | S02 | O03 | N05 | 123.4° | 116.7° |
| O04 | S02 | O03 | C01 | 125.1° | 131.5° |
| O04 | S02 | N05 | C01 | 117.4° | 116.1° |
| O04 | S02 | N05 | C06 | 14.9° | 178.9° |
| O04 | S02 | C01 | H6 | 180.0° | 171.6° |
| O04 | S02 | C01 | H7 | 60.0° | 51.6° |
| O04 | S02 | C01 | H8 | 60.0° | 68.4° |
| O04 | S02 | N05 | H19 | 106.8° | 1.0° |
| C13 | C12 | C11 | C08 | 179.7° | 180.0° |
| C13 | C12 | C11 | N10 | 179.5° | 180.0° |
| C13 | C12 | C08 | C09 | 179.9° | 180.0° |
| C13 | C12 | C08 | C07 | 0.2° | 0.1° |
| C12 | C11 | N10 | C09 | 0.6° | 0.1° |
| C11 | C12 | C08 | C09 | 0.3° | 0.0° |
| C11 | C12 | C08 | C07 | 179.4° | 179.9° |
| C11 | C12 | C13 | H1 | 179.5° | 179.9° |
| C12 | C11 | C24 | H5 | 179.3° | 180.0° |
| C12 | C11 | N10 | H20 | 179.5° | 179.4° |
| N10 | C11 | C12 | C08 | 0.2° | 0.0° |
| C11 | N10 | C09 | H20 | 180.0° | 179.3° |
| C11 | N10 | C09 | C08 | 0.8° | 0.1° |
| N10 | C11 | C24 | H5 | 0.1° | 0.7° |
| C11 | N10 | C09 | H13 | 179.3° | 180.0° |
| C12 | C08 | C07 | C06 | 25.0° | 85.0° |
| C12 | C08 | C09 | N10 | 0.6° | 0.0° |
| C12 | C08 | C09 | C07 | 179.7° | 179.9° |
| C08 | C12 | C13 | H1 | 0.1° | 0.0° |
| C12 | C08 | C07 | H11 | 145.6° | 35.1° |
| C12 | C08 | C07 | H12 | 95.5° | 155.0° |
| C12 | C08 | C09 | H13 | 179.4° | 180.0° |
| O03 | S02 | N05 | C01 | 114.1° | 116.1° |
| O03 | S02 | N05 | C06 | 113.7° | 51.1° |
| O03 | S02 | C01 | H6 | 51.5° | 51.6° |
| O03 | S02 | C01 | H7 | 171.6° | 171.6° |
| O03 | S02 | C01 | H8 | 68.4° | 68.4° |
| O03 | S02 | N05 | H19 | 124.7° | 128.9° |
| S02 | N05 | C06 | H19 | 121.7° | 179.9° |
| S02 | N05 | C06 | C07 | 146.3° | 165.0° |
| N05 | S02 | C01 | H6 | 65.1° | 60.0° |
| N05 | S02 | C01 | H7 | 54.9° | 60.0° |
| N05 | S02 | C01 | H8 | 174.9° | 180.0° |
| S02 | N05 | C06 | H9 | 92.9° | 45.0° |
| S02 | N05 | C06 | H10 | 25.5° | 75.0° |
| C01 | S02 | N05 | C06 | 132.2° | 65.0° |
| S02 | C01 | H6 | H7 | 120.0° | 120.0° |
| S02 | C01 | H6 | H8 | 120.0° | 120.0° |
| S02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | S02 | N05 | H19 | 10.5° | 115.0° |
| N05 | C06 | C07 | H9 | 120.8° | 120.0° |
| N05 | C06 | C07 | H10 | 120.8° | 119.9° |
| N05 | C06 | C07 | C08 | 144.3° | 180.0° |
| N05 | C06 | H9 | H10 | 117.5° | 120.0° |
| N05 | C06 | C07 | H11 | 95.2° | 60.0° |
| N05 | C06 | C07 | H12 | 23.7° | 59.9° |
| C06 | C07 | C08 | C09 | 155.4° | 94.9° |
| C06 | C07 | C08 | H11 | 120.6° | 120.0° |
| C06 | C07 | C08 | H12 | 120.6° | 120.0° |
| C07 | C06 | H9 | H10 | 117.5° | 120.0° |
| C06 | C07 | H11 | H12 | 118.3° | 120.0° |
| C07 | C06 | N05 | H19 | 24.6° | 14.9° |
| N10 | C09 | C08 | H13 | 180.0° | 179.9° |
| N10 | C09 | C08 | C07 | 179.1° | 179.9° |
| C09 | C08 | C07 | H11 | 34.8° | 145.0° |
| C09 | C08 | C07 | H12 | 84.1° | 25.1° |
| C08 | C09 | N10 | H20 | 179.3° | 179.4° |
| C08 | C07 | C06 | H9 | 23.5° | 60.0° |
| C08 | C07 | C06 | H10 | 94.9° | 60.0° |
| C08 | C07 | H11 | H12 | 118.3° | 119.9° |
| C07 | C08 | C09 | H13 | 0.9° | 0.1° |
| H2 | C20 | C21 | H3 | 0.5° | 0.2° |
| H2 | C20 | C19 | H17 | 0.4° | 0.3° |
| H3 | C21 | C22 | H4 | 0.4° | 0.3° |
| H5 | C24 | C23 | H18 | 0.1° | 0.2° |
| H6 | C01 | H7 | H8 | 120.0° | 119.9° |
| H9 | C06 | C07 | H11 | 144.0° | 60.0° |
| H9 | C06 | C07 | H12 | 97.1° | 180.0° |
| H9 | C06 | N05 | H19 | 145.4° | 134.9° |
| H10 | C06 | C07 | H11 | 25.6° | 179.9° |
| H10 | C06 | C07 | H12 | 144.5° | 60.0° |
| H10 | C06 | N05 | H19 | 96.2° | 105.0° |
| H13 | C09 | N10 | H20 | 0.7° | 0.7° |
| H16 | C18 | C19 | H17 | 0.3° | 0.3° |
