9HU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S | doub | 1.42Å | 1.44Å | |
| S | O05 | doub | 1.42Å | 1.45Å | |
| S | N | sing | 1.66Å | 1.66Å | |
| S | C15 | sing | 1.76Å | 1.80Å | |
| N | C12 | sing | 1.39Å | 1.43Å | |
| C | C21 | sing | 1.51Å | 1.53Å | |
| O07 | C16 | sing | 1.36Å | 1.42Å | |
| O07 | C21 | sing | 1.34Å | 1.42Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| O04 | C13 | sing | 1.36Å | 1.41Å | |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O | doub | 1.21Å | 1.21Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C08 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O03 | sing | 1.36Å | 1.41Å | |
| C14 | C09 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.43Å | |
| O02 | C07 | doub | 1.21Å | 1.21Å | |
| C09 | C10 | sing | 1.47Å | 1.44Å | |
| C07 | C04 | sing | 1.48Å | 1.42Å | |
| C10 | O01 | doub | 1.22Å | 1.22Å | |
| C10 | C05 | sing | 1.48Å | 1.44Å | |
| C04 | C05 | doub | 1.41Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.43Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H04 | sing | 1.08Å | 1.08Å | |
| C11 | H05 | sing | 1.08Å | 1.08Å | |
| O03 | H06 | sing | 0.97Å | 0.95Å | |
| O04 | H07 | sing | 0.97Å | 0.95Å | |
| N | H08 | sing | 0.97Å | 1.00Å | |
| C17 | H09 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S | O05 | 99.6° | 123.1° |
| O06 | S | N | 111.2° | 106.4° |
| O06 | S | C15 | 113.9° | 106.4° |
| O05 | S | N | 110.0° | 106.4° |
| O05 | S | C15 | 113.7° | 106.4° |
| N | S | C15 | 108.2° | 107.2° |
| S | N | C12 | 118.7° | 120.0° |
| S | N | H08 | 107.1° | 120.0° |
| S | C15 | C16 | 123.4° | 120.0° |
| S | C15 | C20 | 118.2° | 120.0° |
| N | C12 | C13 | 121.4° | 119.8° |
| N | C12 | C11 | 119.0° | 119.8° |
| C12 | N | H08 | 107.1° | 120.0° |
| C | C21 | O07 | 118.7° | 120.0° |
| C | C21 | O | 120.0° | 120.0° |
| C21 | C | H | 109.5° | 109.5° |
| C21 | C | H14 | 109.5° | 109.4° |
| C21 | C | H13 | 109.5° | 109.4° |
| C16 | O07 | C21 | 123.6° | 117.0° |
| O07 | C16 | C15 | 121.2° | 120.1° |
| O07 | C16 | C17 | 119.1° | 120.0° |
| O07 | C21 | O | 119.6° | 120.0° |
| C16 | C15 | C20 | 118.4° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C20 | C19 | 121.7° | 120.0° |
| C15 | C20 | H12 | 119.1° | 120.0° |
| O04 | C13 | C12 | 120.6° | 119.9° |
| O04 | C13 | C14 | 119.5° | 119.9° |
| C13 | O04 | H07 | 109.5° | 114.0° |
| C16 | C17 | C18 | 121.3° | 119.9° |
| C16 | C17 | H09 | 119.4° | 120.1° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C20 | C19 | H11 | 120.0° | 119.9° |
| C19 | C20 | H12 | 119.1° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.4° |
| C12 | C13 | C14 | 120.0° | 120.3° |
| C12 | C11 | C08 | 120.7° | 120.0° |
| C12 | C11 | H05 | 119.7° | 120.0° |
| C13 | C14 | O03 | 118.3° | 120.2° |
| C13 | C14 | C09 | 120.2° | 119.6° |
| C17 | C18 | C19 | 119.1° | 120.0° |
| C18 | C17 | H09 | 119.4° | 120.0° |
| C17 | C18 | H10 | 120.4° | 120.0° |
| C11 | C08 | C09 | 120.3° | 119.9° |
| C11 | C08 | C07 | 119.1° | 120.4° |
| C08 | C11 | H05 | 119.6° | 120.1° |
| C19 | C18 | H10 | 120.4° | 119.9° |
| C18 | C19 | H11 | 120.1° | 120.0° |
| O03 | C14 | C09 | 121.5° | 120.2° |
| C14 | O03 | H06 | 109.5° | 114.0° |
| C14 | C09 | C08 | 119.2° | 119.9° |
| C14 | C09 | C10 | 122.3° | 120.5° |
| C09 | C08 | C07 | 120.7° | 119.7° |
| C08 | C09 | C10 | 118.5° | 119.7° |
| C08 | C07 | O02 | 120.7° | 120.4° |
| C08 | C07 | C04 | 120.8° | 119.2° |
| O02 | C07 | C04 | 118.6° | 120.4° |
| C09 | C10 | O01 | 119.9° | 120.4° |
| C09 | C10 | C05 | 120.5° | 119.2° |
| C07 | C04 | C05 | 119.6° | 119.7° |
| C07 | C04 | C03 | 119.3° | 120.6° |
| O01 | C10 | C05 | 119.6° | 120.5° |
| C10 | C05 | C04 | 120.0° | 119.7° |
| C10 | C05 | C06 | 121.5° | 120.6° |
| C05 | C04 | C03 | 121.1° | 119.7° |
| C04 | C05 | C06 | 118.5° | 119.7° |
| C04 | C03 | C02 | 120.1° | 119.8° |
| C04 | C03 | H03 | 119.9° | 120.1° |
| C05 | C06 | C01 | 120.6° | 119.8° |
| C05 | C06 | H04 | 119.7° | 120.1° |
| C03 | C02 | C01 | 119.4° | 120.5° |
| C03 | C02 | H02 | 120.3° | 119.8° |
| C02 | C03 | H03 | 119.9° | 120.1° |
| C06 | C01 | C02 | 120.3° | 120.5° |
| C06 | C01 | H01 | 119.9° | 119.8° |
| C01 | C06 | H04 | 119.7° | 120.1° |
| C02 | C01 | H01 | 119.9° | 119.8° |
| C01 | C02 | H02 | 120.3° | 119.7° |
| H | C | H14 | 109.4° | 109.5° |
| H | C | H13 | 109.5° | 109.5° |
| H14 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S | O05 | N | 116.9° | 122.9° |
| O06 | S | O05 | C15 | 121.5° | 123.0° |
| O06 | S | N | C15 | 125.8° | 113.6° |
| O06 | S | N | C12 | 179.2° | 173.3° |
| O06 | S | C15 | C16 | 87.2° | 49.9° |
| O06 | S | C15 | C20 | 94.3° | 129.8° |
| O06 | S | N | H08 | 59.4° | 6.7° |
| O05 | S | N | C15 | 124.8° | 113.6° |
| O05 | S | N | C12 | 69.8° | 53.9° |
| O05 | S | C15 | C16 | 25.9° | 177.2° |
| O05 | S | C15 | C20 | 152.5° | 3.1° |
| O05 | S | N | H08 | 168.8° | 126.1° |
| S | N | C12 | H08 | 121.3° | 180.0° |
| N | S | C15 | C16 | 148.5° | 63.7° |
| N | S | C15 | C20 | 29.9° | 116.7° |
| S | N | C12 | C13 | 151.9° | 144.4° |
| S | N | C12 | C11 | 26.8° | 35.9° |
| C15 | S | N | C12 | 55.0° | 59.7° |
| S | C15 | C16 | O07 | 2.9° | 0.0° |
| S | C15 | C16 | C20 | 178.5° | 179.7° |
| S | C15 | C16 | C17 | 179.6° | 180.0° |
| S | C15 | C20 | C19 | 179.8° | 179.7° |
| C15 | S | N | H08 | 66.3° | 120.3° |
| S | C15 | C20 | H12 | 0.2° | 0.1° |
| N | C12 | C13 | O04 | 1.1° | 0.3° |
| N | C12 | C13 | C11 | 178.7° | 179.7° |
| N | C12 | C13 | C14 | 179.3° | 179.9° |
| N | C12 | C11 | C08 | 179.1° | 179.7° |
| N | C12 | C11 | H05 | 0.9° | 0.3° |
| C | C21 | O07 | C16 | 164.5° | 174.9° |
| C | C21 | O07 | O | 164.7° | 179.9° |
| C21 | C | H | H14 | 120.0° | 120.0° |
| C21 | C | H | H13 | 120.0° | 120.0° |
| C21 | C | H14 | H13 | 120.0° | 119.9° |
| O07 | C16 | C15 | C17 | 176.7° | 180.0° |
| O07 | C16 | C15 | C20 | 178.6° | 179.7° |
| C16 | O07 | C21 | O | 0.2° | 5.0° |
| O07 | C16 | C17 | C18 | 178.5° | 180.0° |
| O07 | C16 | C17 | H09 | 1.5° | 0.1° |
| C21 | O07 | C16 | C15 | 82.3° | 85.4° |
| C21 | O07 | C16 | C17 | 101.0° | 94.6° |
| O07 | C21 | C | H | 164.7° | 95.0° |
| O07 | C21 | C | H14 | 44.7° | 145.0° |
| O07 | C21 | C | H13 | 75.3° | 25.0° |
| C16 | C15 | C20 | C19 | 1.2° | 0.6° |
| C15 | C16 | C17 | C18 | 1.7° | 0.0° |
| C15 | C16 | C17 | H09 | 178.3° | 179.9° |
| C16 | C15 | C20 | H12 | 178.8° | 179.7° |
| C20 | C15 | C16 | C17 | 1.9° | 0.3° |
| C15 | C20 | C19 | H12 | 180.0° | 179.6° |
| C15 | C20 | C19 | C18 | 0.3° | 0.6° |
| C15 | C20 | C19 | H11 | 179.7° | 179.7° |
| O04 | C13 | C12 | C14 | 179.6° | 179.8° |
| O04 | C13 | C12 | C11 | 179.9° | 180.0° |
| O04 | C13 | C14 | O03 | 0.2° | 0.2° |
| O04 | C13 | C14 | C09 | 180.0° | 179.6° |
| C16 | C17 | C18 | H09 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H10 | 179.2° | 179.9° |
| O | C21 | C | H | 0.0° | 84.9° |
| O | C21 | C | H14 | 120.0° | 35.1° |
| O | C21 | C | H13 | 120.0° | 155.1° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C20 | C19 | C18 | H11 | 180.0° | 179.7° |
| C20 | C19 | C18 | H10 | 179.9° | 179.7° |
| C13 | C12 | C11 | C08 | 0.4° | 0.1° |
| C12 | C13 | C14 | O03 | 179.8° | 180.0° |
| C12 | C13 | C14 | C09 | 0.4° | 0.6° |
| C13 | C12 | C11 | H05 | 179.6° | 180.0° |
| C12 | C13 | O04 | H07 | 180.0° | 90.0° |
| C13 | C12 | N | H08 | 30.6° | 35.6° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C11 | C08 | H05 | 180.0° | 180.0° |
| C12 | C11 | C08 | C09 | 0.0° | 0.0° |
| C12 | C11 | C08 | C07 | 179.8° | 179.7° |
| C11 | C12 | N | H08 | 148.1° | 144.1° |
| C13 | C14 | O03 | C09 | 179.8° | 179.4° |
| C13 | C14 | C09 | C08 | 0.1° | 0.6° |
| C13 | C14 | C09 | C10 | 180.0° | 179.6° |
| C13 | C14 | O03 | H06 | 179.9° | 90.0° |
| C14 | C13 | O04 | H07 | 0.4° | 89.8° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | H11 | 179.9° | 180.0° |
| C11 | C08 | C09 | C14 | 0.1° | 0.4° |
| C11 | C08 | C09 | C07 | 179.9° | 179.7° |
| C11 | C08 | C07 | O02 | 0.0° | 14.0° |
| C11 | C08 | C09 | C10 | 179.8° | 179.9° |
| C11 | C08 | C07 | C04 | 179.8° | 165.9° |
| C19 | C18 | C17 | H09 | 179.2° | 179.9° |
| C18 | C19 | C20 | H12 | 179.7° | 179.8° |
| O03 | C14 | C09 | C08 | 179.9° | 180.0° |
| O03 | C14 | C09 | C10 | 0.2° | 0.2° |
| C14 | C09 | C08 | C10 | 179.9° | 179.8° |
| C14 | C09 | C08 | C07 | 180.0° | 179.9° |
| C14 | C09 | C10 | O01 | 0.1° | 13.5° |
| C14 | C09 | C10 | C05 | 179.9° | 166.0° |
| C09 | C14 | O03 | H06 | 0.1° | 90.6° |
| C09 | C08 | C07 | O02 | 179.8° | 166.3° |
| C09 | C08 | C07 | C04 | 0.1° | 13.8° |
| C08 | C09 | C10 | O01 | 179.9° | 166.2° |
| C08 | C09 | C10 | C05 | 0.0° | 14.3° |
| C09 | C08 | C11 | H05 | 179.9° | 180.0° |
| C08 | C07 | O02 | C04 | 179.7° | 179.9° |
| C07 | C08 | C09 | C10 | 0.0° | 0.2° |
| C08 | C07 | C04 | C05 | 0.1° | 13.7° |
| C08 | C07 | C04 | C03 | 179.9° | 166.0° |
| C07 | C08 | C11 | H05 | 0.2° | 0.3° |
| O02 | C07 | C04 | C05 | 179.8° | 166.4° |
| O02 | C07 | C04 | C03 | 0.4° | 13.9° |
| C09 | C10 | O01 | C05 | 180.0° | 179.5° |
| C09 | C10 | C05 | C04 | 0.0° | 14.4° |
| C09 | C10 | C05 | C06 | 180.0° | 165.9° |
| C07 | C04 | C05 | C10 | 0.0° | 0.4° |
| C07 | C04 | C05 | C03 | 179.8° | 179.7° |
| C07 | C04 | C05 | C06 | 180.0° | 179.9° |
| C07 | C04 | C03 | C02 | 179.9° | 179.6° |
| C07 | C04 | C03 | H03 | 0.1° | 0.3° |
| O01 | C10 | C05 | C04 | 179.9° | 166.1° |
| O01 | C10 | C05 | C06 | 0.1° | 13.6° |
| C10 | C05 | C04 | C06 | 180.0° | 179.7° |
| C10 | C05 | C04 | C03 | 179.8° | 179.9° |
| C10 | C05 | C06 | C01 | 179.9° | 179.8° |
| C10 | C05 | C06 | H04 | 0.0° | 0.3° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C05 | C04 | C03 | H03 | 179.9° | 180.0° |
| C04 | C05 | C06 | H04 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C03 | C02 | H03 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C04 | C03 | C02 | H02 | 179.9° | 180.0° |
| C05 | C06 | C01 | H04 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H01 | 179.9° | 179.7° |
| C03 | C02 | C01 | C06 | 0.2° | 0.2° |
| C03 | C02 | C01 | H02 | 180.0° | 179.9° |
| C03 | C02 | C01 | H01 | 179.8° | 180.0° |
| C06 | C01 | C02 | H01 | 180.0° | 179.8° |
| C06 | C01 | C02 | H02 | 179.8° | 179.7° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C02 | C01 | C06 | H04 | 179.9° | 180.0° |
| H01 | C01 | C02 | H02 | 0.2° | 0.1° |
| H01 | C01 | C06 | H04 | 0.1° | 0.2° |
| H02 | C02 | C03 | H03 | 0.1° | 0.1° |
| H09 | C17 | C18 | H10 | 0.8° | 0.0° |
| H10 | C18 | C19 | H11 | 0.1° | 0.0° |
| H11 | C19 | C20 | H12 | 0.3° | 0.0° |
| H | C | H14 | H13 | 120.0° | 120.1° |
