9JF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| O01 | C10 | doub | 1.22Å | 1.22Å | |
| C05 | C10 | sing | 1.48Å | 1.43Å | |
| C05 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C09 | sing | 1.47Å | 1.44Å | |
| C04 | C07 | sing | 1.48Å | 1.43Å | |
| O03 | C14 | sing | 1.36Å | 1.41Å | |
| C09 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | O02 | doub | 1.22Å | 1.21Å | |
| C07 | C08 | sing | 1.48Å | 1.43Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O04 | sing | 1.36Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C | O | sing | 1.36Å | 1.41Å | |
| C | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N | sing | 1.39Å | 1.43Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.79Å | |
| N | S | sing | 1.66Å | 1.66Å | |
| S | O05 | doub | 1.42Å | 1.44Å | |
| S | O06 | doub | 1.42Å | 1.45Å | |
| N | H08 | sing | 0.97Å | 1.00Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| 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 | |
| C16 | H09 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 119.8° | 120.5° |
| C01 | C06 | C05 | 120.4° | 119.8° |
| C06 | C01 | H01 | 120.1° | 119.8° |
| C01 | C06 | H04 | 119.8° | 120.1° |
| C01 | C02 | C03 | 120.0° | 120.5° |
| C02 | C01 | H01 | 120.1° | 119.7° |
| C01 | C02 | H02 | 120.0° | 119.8° |
| C06 | C05 | C10 | 120.1° | 120.6° |
| C06 | C05 | C04 | 119.6° | 119.7° |
| C05 | C06 | H04 | 119.8° | 120.1° |
| C02 | C03 | C04 | 120.2° | 119.8° |
| C03 | C02 | H02 | 120.0° | 119.8° |
| C02 | C03 | H03 | 119.9° | 120.1° |
| O01 | C10 | C05 | 119.3° | 120.4° |
| O01 | C10 | C09 | 120.8° | 120.3° |
| C10 | C05 | C04 | 120.2° | 119.7° |
| C05 | C10 | C09 | 119.9° | 119.3° |
| C05 | C04 | C03 | 120.0° | 119.7° |
| C05 | C04 | C07 | 120.0° | 119.6° |
| C03 | C04 | C07 | 120.1° | 120.6° |
| C04 | C03 | H03 | 119.9° | 120.1° |
| C10 | C09 | C14 | 121.1° | 120.6° |
| C10 | C09 | C08 | 119.6° | 119.7° |
| C04 | C07 | O02 | 119.4° | 120.4° |
| C04 | C07 | C08 | 120.2° | 119.2° |
| O03 | C14 | C09 | 121.0° | 120.1° |
| O03 | C14 | C13 | 118.6° | 120.1° |
| C14 | O03 | H06 | 109.5° | 114.0° |
| C14 | C09 | C08 | 119.2° | 119.8° |
| C09 | C14 | C13 | 120.4° | 119.8° |
| C09 | C08 | C07 | 120.0° | 119.6° |
| C09 | C08 | C11 | 120.3° | 119.9° |
| O02 | C07 | C08 | 120.4° | 120.4° |
| C07 | C08 | C11 | 119.8° | 120.5° |
| C14 | C13 | O04 | 118.3° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.2° |
| C08 | C11 | C12 | 120.8° | 120.0° |
| C08 | C11 | H05 | 119.6° | 120.0° |
| C19 | C18 | C17 | 119.3° | 120.1° |
| C18 | C19 | C | 120.6° | 119.9° |
| C19 | C18 | H11 | 120.4° | 119.9° |
| C18 | C19 | H12 | 119.7° | 120.1° |
| C18 | C17 | C16 | 120.5° | 120.1° |
| C18 | C17 | H10 | 119.8° | 120.0° |
| C17 | C18 | H11 | 120.4° | 120.0° |
| C19 | C | O | 118.8° | 120.1° |
| C19 | C | C15 | 120.5° | 119.9° |
| C | C19 | H12 | 119.7° | 120.0° |
| O04 | C13 | C12 | 121.4° | 119.8° |
| C13 | O04 | H07 | 109.5° | 114.0° |
| C13 | C12 | C11 | 119.0° | 120.4° |
| C13 | C12 | N | 122.1° | 119.9° |
| C17 | C16 | C15 | 120.7° | 120.1° |
| C17 | C16 | H09 | 119.7° | 120.0° |
| C16 | C17 | H10 | 119.8° | 120.0° |
| C11 | C12 | N | 118.9° | 119.8° |
| C12 | C11 | H05 | 119.6° | 120.0° |
| O | C | C15 | 120.6° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C15 | C16 | 118.5° | 119.9° |
| C | C15 | S | 120.0° | 120.1° |
| C12 | N | S | 120.3° | 120.0° |
| C12 | N | H08 | 106.7° | 120.0° |
| C16 | C15 | S | 121.5° | 120.0° |
| C15 | C16 | H09 | 119.7° | 119.9° |
| C15 | S | N | 112.6° | 107.2° |
| C15 | S | O05 | 109.2° | 106.4° |
| C15 | S | O06 | 112.0° | 106.4° |
| N | S | O05 | 110.8° | 106.4° |
| N | S | O06 | 111.5° | 106.4° |
| S | N | H08 | 106.7° | 120.0° |
| O05 | S | O06 | 100.2° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H01 | 180.0° | 179.7° |
| C01 | C06 | C05 | H04 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C06 | C05 | C10 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C01 | C02 | H02 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H03 | 179.9° | 180.0° |
| C02 | C01 | C06 | H04 | 179.9° | 180.0° |
| C06 | C05 | C10 | O01 | 0.2° | 13.7° |
| C06 | C05 | C10 | C04 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C10 | C09 | 179.8° | 166.2° |
| C06 | C05 | C04 | C07 | 179.6° | 179.9° |
| C05 | C06 | C01 | H01 | 179.9° | 179.7° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.8° | 179.9° |
| C03 | C02 | C01 | H01 | 179.9° | 179.7° |
| O01 | C10 | C05 | C09 | 179.9° | 179.9° |
| O01 | C10 | C05 | C04 | 180.0° | 166.3° |
| O01 | C10 | C09 | C14 | 0.0° | 13.7° |
| O01 | C10 | C09 | C08 | 179.9° | 166.4° |
| C10 | C05 | C04 | C03 | 179.9° | 179.9° |
| C10 | C05 | C04 | C07 | 0.2° | 0.1° |
| C05 | C10 | C09 | C14 | 179.9° | 166.3° |
| C05 | C10 | C09 | C08 | 0.0° | 13.7° |
| C10 | C05 | C06 | H04 | 0.1° | 0.1° |
| C05 | C04 | C03 | C07 | 179.9° | 180.0° |
| C04 | C05 | C10 | C09 | 0.1° | 13.8° |
| C05 | C04 | C07 | O02 | 179.9° | 166.3° |
| C05 | C04 | C07 | C08 | 0.3° | 13.7° |
| C05 | C04 | C03 | H03 | 179.9° | 179.9° |
| C04 | C05 | C06 | H04 | 179.7° | 179.9° |
| C03 | C04 | C07 | O02 | 0.1° | 13.7° |
| C03 | C04 | C07 | C08 | 179.9° | 166.3° |
| C04 | C03 | C02 | H02 | 179.9° | 180.0° |
| C10 | C09 | C14 | O03 | 0.0° | 0.0° |
| C10 | C09 | C14 | C08 | 179.9° | 179.9° |
| C10 | C09 | C08 | C07 | 0.0° | 0.1° |
| C10 | C09 | C14 | C13 | 179.9° | 179.8° |
| C10 | C09 | C08 | C11 | 180.0° | 179.9° |
| C04 | C07 | C08 | C09 | 0.1° | 13.8° |
| C04 | C07 | O02 | C08 | 179.8° | 180.0° |
| C04 | C07 | C08 | C11 | 179.8° | 166.2° |
| C07 | C04 | C03 | H03 | 0.2° | 0.1° |
| O03 | C14 | C09 | C13 | 179.9° | 179.9° |
| O03 | C14 | C09 | C08 | 179.9° | 180.0° |
| O03 | C14 | C13 | O04 | 0.1° | 0.1° |
| O03 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | C09 | C08 | C07 | 179.9° | 179.9° |
| C14 | C09 | C08 | C11 | 0.1° | 0.1° |
| C09 | C14 | C13 | O04 | 180.0° | 180.0° |
| C09 | C14 | C13 | C12 | 0.2° | 0.2° |
| C09 | C14 | O03 | H06 | 0.0° | 90.0° |
| C09 | C08 | C07 | O02 | 180.0° | 166.2° |
| C09 | C08 | C07 | C11 | 180.0° | 180.0° |
| C08 | C09 | C14 | C13 | 0.2° | 0.1° |
| C09 | C08 | C11 | C12 | 0.1° | 0.0° |
| C09 | C08 | C11 | H05 | 179.9° | 180.0° |
| O02 | C07 | C08 | C11 | 0.0° | 13.8° |
| C07 | C08 | C11 | C12 | 179.9° | 180.0° |
| C07 | C08 | C11 | H05 | 0.1° | 0.0° |
| C14 | C13 | O04 | C12 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | N | 179.2° | 179.9° |
| C13 | C14 | O03 | H06 | 179.9° | 90.2° |
| C14 | C13 | O04 | H07 | 180.0° | 90.1° |
| C08 | C11 | C12 | C13 | 0.1° | 0.0° |
| C08 | C11 | C12 | H05 | 180.0° | 179.9° |
| C08 | C11 | C12 | N | 179.2° | 180.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.5° |
| C18 | C19 | C | H12 | 180.0° | 179.6° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C18 | C19 | C | O | 179.8° | 179.8° |
| C18 | C19 | C | C15 | 0.0° | 0.5° |
| C19 | C18 | C17 | H10 | 180.0° | 179.8° |
| C17 | C18 | C19 | C | 0.1° | 0.5° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H09 | 179.8° | 180.0° |
| C17 | C18 | C19 | H12 | 179.9° | 179.9° |
| C19 | C | O | C15 | 179.8° | 179.8° |
| C19 | C | C15 | C16 | 0.2° | 0.2° |
| C19 | C | C15 | S | 179.9° | 179.7° |
| C19 | C | O | H | 168.4° | 85.2° |
| C | C19 | C18 | H11 | 179.9° | 180.0° |
| O04 | C13 | C12 | C11 | 180.0° | 180.0° |
| O04 | C13 | C12 | N | 1.0° | 0.1° |
| C13 | C12 | C11 | N | 179.0° | 180.0° |
| C13 | C12 | N | S | 134.9° | 147.7° |
| C13 | C12 | N | H08 | 103.6° | 32.1° |
| C13 | C12 | C11 | H05 | 179.9° | 180.0° |
| C12 | C13 | O04 | H07 | 0.2° | 90.1° |
| C17 | C16 | C15 | C | 0.2° | 0.0° |
| C17 | C16 | C15 | H09 | 180.0° | 180.0° |
| C17 | C16 | C15 | S | 179.9° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.8° |
| C11 | C12 | N | S | 44.1° | 32.3° |
| C11 | C12 | N | H08 | 77.4° | 148.0° |
| O | C | C15 | C16 | 179.7° | 180.0° |
| O | C | C15 | S | 0.2° | 0.0° |
| O | C | C19 | H12 | 0.1° | 0.2° |
| C | C15 | C16 | S | 179.9° | 180.0° |
| C | C15 | S | N | 100.7° | 63.3° |
| C | C15 | S | O05 | 22.8° | 176.8° |
| C | C15 | S | O06 | 132.8° | 50.2° |
| C15 | C | O | H | 11.4° | 95.0° |
| C | C15 | C16 | H09 | 179.7° | 180.0° |
| C15 | C | C19 | H12 | 180.0° | 180.0° |
| C12 | N | S | C15 | 34.2° | 67.9° |
| C12 | N | S | H08 | 121.5° | 179.7° |
| C12 | N | S | O05 | 88.3° | 45.6° |
| C12 | N | S | O06 | 161.0° | 178.6° |
| N | C12 | C11 | H05 | 0.8° | 0.1° |
| C16 | C15 | S | N | 79.4° | 116.7° |
| C16 | C15 | S | O05 | 157.1° | 3.2° |
| C16 | C15 | S | O06 | 47.1° | 129.7° |
| C15 | C16 | C17 | H10 | 179.9° | 179.9° |
| C15 | S | N | O05 | 122.5° | 113.5° |
| C15 | S | N | O06 | 126.8° | 113.5° |
| C15 | S | O05 | O06 | 117.7° | 123.0° |
| C15 | S | N | H08 | 155.7° | 112.4° |
| S | C15 | C16 | H09 | 0.2° | 0.1° |
| N | S | O05 | O06 | 117.8° | 122.9° |
| O05 | S | N | H08 | 33.2° | 134.1° |
| O06 | S | N | H08 | 77.5° | 1.1° |
| H01 | C01 | C02 | H02 | 0.0° | 0.3° |
| H01 | C01 | C06 | H04 | 0.1° | 0.3° |
| H02 | C02 | C03 | H03 | 0.1° | 0.0° |
| H09 | C16 | C17 | H10 | 0.2° | 0.0° |
| H10 | C17 | C18 | H11 | 0.1° | 0.3° |
| H11 | C18 | C19 | H12 | 0.1° | 0.4° |
