1JH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C3 | sing | 1.51Å | 1.50Å | |
| C24 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.45Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.47Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| O20 | C14 | sing | 1.36Å | 1.39Å | |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.79Å | |
| C17 | C12 | sing | 1.47Å | 1.46Å | |
| C17 | O19 | sing | 1.35Å | 1.22Å | |
| C12 | C11 | doub | 1.40Å | 1.45Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.47Å | |
| S7 | N10 | sing | 1.66Å | 1.74Å | |
| S7 | O8 | doub | 1.42Å | 1.46Å | |
| S7 | O9 | doub | 1.42Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| O19 | H9 | sing | 0.97Å | 0.95Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C3 | C4 | 120.7° | 120.0° |
| C28 | C3 | C2 | 120.1° | 120.0° |
| C3 | C28 | H15 | 109.5° | 109.4° |
| C3 | C28 | H16 | 109.5° | 109.5° |
| C3 | C28 | H17 | 109.5° | 109.4° |
| C23 | C24 | C25 | 120.3° | 120.1° |
| C24 | C23 | C22 | 119.9° | 120.1° |
| C24 | C23 | H11 | 120.0° | 120.0° |
| C23 | C24 | H12 | 119.8° | 119.9° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | H12 | 119.8° | 119.9° |
| C24 | C25 | H13 | 120.1° | 120.0° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H10 | 120.0° | 120.0° |
| C22 | C23 | H11 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C25 | C26 | C21 | 120.3° | 120.0° |
| C26 | C25 | H13 | 120.1° | 120.0° |
| C25 | C26 | H14 | 119.8° | 120.1° |
| C22 | C21 | C26 | 119.5° | 119.9° |
| C22 | C21 | O20 | 122.2° | 120.1° |
| C21 | C22 | H10 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H3 | 119.8° | 120.0° |
| C4 | C5 | H4 | 120.3° | 120.0° |
| C2 | C1 | C6 | 119.5° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C26 | C21 | O20 | 118.3° | 120.0° |
| C21 | C26 | H14 | 119.8° | 120.0° |
| C21 | O20 | C14 | 115.4° | 118.0° |
| C5 | C6 | C1 | 120.6° | 120.0° |
| C5 | C6 | S7 | 120.1° | 119.9° |
| C6 | C5 | H4 | 120.3° | 120.0° |
| O20 | C14 | C13 | 113.1° | 119.8° |
| O20 | C14 | C15 | 127.9° | 119.9° |
| C1 | C6 | S7 | 119.3° | 120.0° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| O18 | C17 | C12 | 113.9° | 120.0° |
| O18 | C17 | O19 | 122.3° | 120.0° |
| C14 | C13 | C12 | 121.3° | 119.8° |
| C13 | C14 | C15 | 118.9° | 120.3° |
| C14 | C13 | H6 | 119.3° | 120.1° |
| C13 | C12 | C17 | 120.2° | 120.1° |
| C13 | C12 | C11 | 119.7° | 119.6° |
| C12 | C13 | H6 | 119.3° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.4° |
| C14 | C15 | H7 | 119.7° | 119.9° |
| C6 | S7 | N10 | 106.5° | 107.2° |
| C6 | S7 | O8 | 106.8° | 106.4° |
| C6 | S7 | O9 | 104.7° | 106.4° |
| C12 | C17 | O19 | 123.8° | 120.0° |
| C17 | C12 | C11 | 120.1° | 120.2° |
| C17 | O19 | H9 | 109.5° | 117.0° |
| C12 | C11 | C16 | 118.7° | 119.8° |
| C12 | C11 | N10 | 121.4° | 120.1° |
| C15 | C16 | C11 | 120.8° | 120.1° |
| C16 | C15 | H7 | 119.7° | 119.8° |
| C15 | C16 | H8 | 119.6° | 119.9° |
| C16 | C11 | N10 | 119.9° | 120.2° |
| C11 | C16 | H8 | 119.6° | 119.9° |
| C11 | N10 | S7 | 121.7° | 120.0° |
| C11 | N10 | H5 | 106.3° | 120.0° |
| N10 | S7 | O8 | 112.9° | 106.4° |
| N10 | S7 | O9 | 107.4° | 106.4° |
| S7 | N10 | H5 | 106.3° | 120.0° |
| O8 | S7 | O9 | 117.7° | 123.2° |
| H15 | C28 | H16 | 109.4° | 109.5° |
| H15 | C28 | H17 | 109.4° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C3 | C4 | C2 | 179.7° | 179.9° |
| C28 | C3 | C4 | C5 | 179.9° | 180.0° |
| C28 | C3 | C2 | C1 | 179.9° | 179.9° |
| C28 | C3 | C2 | H2 | 0.1° | 0.0° |
| C28 | C3 | C4 | H3 | 0.1° | 0.1° |
| C3 | C28 | H15 | H16 | 120.0° | 120.0° |
| C3 | C28 | H15 | H17 | 120.0° | 119.9° |
| C3 | C28 | H16 | H17 | 120.0° | 120.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | C22 | H10 | 179.9° | 180.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C24 | C25 | C26 | H13 | 180.0° | 179.8° |
| C24 | C25 | C26 | C21 | 0.0° | 0.5° |
| C25 | C24 | C23 | H11 | 179.9° | 179.9° |
| C24 | C25 | C26 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.0° | 0.2° |
| C23 | C22 | C21 | O20 | 179.7° | 180.0° |
| C22 | C23 | C24 | H12 | 179.9° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C3 | C28 | H15 | 89.9° | 90.0° |
| C4 | C3 | C28 | H16 | 150.1° | 150.0° |
| C4 | C3 | C28 | H17 | 30.1° | 30.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.4° | 0.1° |
| C3 | C2 | C1 | H1 | 179.6° | 179.8° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| C2 | C3 | C28 | H15 | 89.9° | 90.1° |
| C2 | C3 | C28 | H16 | 30.1° | 30.0° |
| C2 | C3 | C28 | H17 | 150.1° | 150.0° |
| C25 | C26 | C21 | C22 | 0.0° | 0.5° |
| C25 | C26 | C21 | H14 | 180.0° | 179.5° |
| C25 | C26 | C21 | O20 | 179.6° | 179.7° |
| C26 | C25 | C24 | H12 | 180.0° | 179.8° |
| C22 | C21 | C26 | O20 | 179.6° | 179.8° |
| C22 | C21 | O20 | C14 | 35.1° | 175.8° |
| C21 | C22 | C23 | H11 | 179.9° | 180.0° |
| C22 | C21 | C26 | H14 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | S7 | 179.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C2 | C1 | C6 | S7 | 179.6° | 179.7° |
| C26 | C21 | O20 | C14 | 145.3° | 4.4° |
| C26 | C21 | C22 | H10 | 180.0° | 179.8° |
| C21 | C26 | C25 | H13 | 180.0° | 179.7° |
| C21 | O20 | C14 | C13 | 120.3° | 77.3° |
| C21 | O20 | C14 | C15 | 60.1° | 102.7° |
| O20 | C21 | C22 | H10 | 0.4° | 0.0° |
| O20 | C21 | C26 | H14 | 0.4° | 0.2° |
| C5 | C6 | C1 | S7 | 179.2° | 179.8° |
| C5 | C6 | S7 | N10 | 101.7° | 90.3° |
| C5 | C6 | S7 | O8 | 19.3° | 23.3° |
| C5 | C6 | S7 | O9 | 144.8° | 156.2° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H3 | 179.6° | 179.9° |
| O20 | C14 | C13 | C15 | 179.6° | 180.0° |
| O20 | C14 | C13 | C12 | 179.8° | 180.0° |
| O20 | C14 | C15 | C16 | 179.9° | 180.0° |
| O20 | C14 | C13 | H6 | 0.3° | 0.0° |
| O20 | C14 | C15 | H7 | 0.2° | 0.0° |
| C1 | C6 | S7 | N10 | 79.1° | 89.9° |
| C1 | C6 | S7 | O8 | 160.0° | 156.5° |
| C1 | C6 | S7 | O9 | 34.4° | 23.6° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| O18 | C17 | C12 | C13 | 12.4° | 180.0° |
| O18 | C17 | C12 | O19 | 179.3° | 180.0° |
| O18 | C17 | C12 | C11 | 167.6° | 0.0° |
| O18 | C17 | O19 | H9 | 0.0° | 0.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H7 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C17 | C11 | 179.9° | 180.0° |
| C13 | C12 | C17 | O19 | 168.2° | 0.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.0° |
| C13 | C12 | C11 | N10 | 179.7° | 179.7° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.1° |
| C15 | C14 | C13 | H6 | 179.9° | 179.9° |
| C14 | C15 | C16 | H8 | 180.0° | 179.7° |
| C6 | S7 | N10 | C11 | 66.1° | 61.2° |
| C6 | S7 | N10 | O8 | 116.9° | 113.6° |
| C6 | S7 | N10 | O9 | 111.7° | 113.5° |
| C6 | S7 | O8 | O9 | 117.2° | 122.9° |
| S7 | C6 | C1 | H1 | 0.4° | 0.1° |
| S7 | C6 | C5 | H4 | 0.5° | 0.2° |
| C6 | S7 | N10 | H5 | 55.5° | 118.9° |
| C17 | C12 | C11 | C16 | 179.5° | 180.0° |
| C17 | C12 | C11 | N10 | 0.2° | 0.3° |
| C17 | C12 | C13 | H6 | 0.3° | 0.0° |
| C12 | C17 | O19 | H9 | 179.3° | 180.0° |
| O19 | C17 | C12 | C11 | 11.7° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.0° |
| C12 | C11 | C16 | N10 | 179.7° | 179.7° |
| C12 | C11 | N10 | S7 | 131.7° | 144.0° |
| C12 | C11 | N10 | H5 | 10.0° | 36.1° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C12 | C11 | C16 | H8 | 179.6° | 179.8° |
| C15 | C16 | C11 | H8 | 180.0° | 179.8° |
| C15 | C16 | C11 | N10 | 179.9° | 179.7° |
| C16 | C11 | N10 | S7 | 48.6° | 35.7° |
| C16 | C11 | N10 | H5 | 170.3° | 144.2° |
| C11 | C16 | C15 | H7 | 180.0° | 179.9° |
| C11 | N10 | S7 | H5 | 121.7° | 179.9° |
| C11 | N10 | S7 | O8 | 50.8° | 52.4° |
| C11 | N10 | S7 | O9 | 177.8° | 174.7° |
| N10 | C11 | C16 | H8 | 0.2° | 0.1° |
| N10 | S7 | O8 | O9 | 126.1° | 123.0° |
| O8 | S7 | N10 | H5 | 172.4° | 127.5° |
| O9 | S7 | N10 | H5 | 56.1° | 5.4° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H3 | C4 | C5 | H4 | 0.3° | 0.1° |
| H7 | C15 | C16 | H8 | 0.0° | 0.3° |
| H10 | C22 | C23 | H11 | 0.1° | 0.0° |
| H11 | C23 | C24 | H12 | 0.1° | 0.0° |
| H12 | C24 | C25 | H13 | 0.0° | 0.0° |
| H13 | C25 | C26 | H14 | 0.0° | 0.2° |
| H15 | C28 | H16 | H17 | 120.0° | 120.1° |
