03J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | doub | 1.21Å | 1.22Å | |
| S7 | C18 | sing | 1.76Å | 1.75Å | Aromatic |
| S7 | C29 | sing | 1.76Å | 1.75Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.45Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C27 | sing | 1.51Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.41Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.34Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.48Å | 1.42Å | |
| C20 | C29 | doub | 1.35Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C11 | OXT | sing | 1.34Å | 0.13Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C11 | C12 | 120.1° | 120.0° |
| O2 | C11 | OXT | 145.4° | 120.0° |
| C18 | S7 | C29 | 96.0° | 91.2° |
| S7 | C18 | C16 | 125.9° | 125.1° |
| S7 | C18 | C19 | 106.3° | 109.8° |
| S7 | C29 | C20 | 107.6° | 109.7° |
| S7 | C29 | H29 | 126.2° | 125.1° |
| C11 | C12 | C13 | 112.1° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.4° |
| C11 | C12 | H12A | 108.6° | 109.5° |
| C12 | C11 | OXT | 25.8° | 120.0° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C13 | C12 | H12A | 108.6° | 109.5° |
| C12 | C13 | C27 | 113.3° | 109.5° |
| C12 | C13 | H13 | 108.2° | 109.5° |
| C12 | C13 | H13A | 108.2° | 109.5° |
| H12 | C12 | H12A | 110.3° | 109.4° |
| C27 | C13 | H13 | 108.2° | 109.5° |
| C27 | C13 | H13A | 108.2° | 109.4° |
| C13 | C27 | C14 | 121.0° | 119.8° |
| C13 | C27 | C28 | 120.5° | 119.9° |
| H13 | C13 | H13A | 110.7° | 109.5° |
| C17 | C14 | C27 | 120.8° | 120.1° |
| C17 | C14 | H14 | 119.6° | 119.9° |
| C14 | C17 | C16 | 120.5° | 119.8° |
| C14 | C17 | H17 | 119.8° | 120.1° |
| C27 | C14 | H14 | 119.6° | 120.0° |
| C14 | C27 | C28 | 118.5° | 120.3° |
| C16 | C15 | C28 | 120.5° | 119.8° |
| C16 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | C17 | 118.9° | 119.7° |
| C15 | C16 | C18 | 120.8° | 120.1° |
| C28 | C15 | H15 | 119.7° | 120.1° |
| C15 | C28 | C27 | 120.8° | 120.2° |
| C15 | C28 | H28 | 119.6° | 119.9° |
| C17 | C16 | C18 | 120.2° | 120.1° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C16 | C18 | C19 | 127.8° | 125.1° |
| C18 | C19 | C20 | 116.2° | 114.7° |
| C18 | C19 | H19 | 121.9° | 122.6° |
| C20 | C19 | H19 | 121.9° | 122.7° |
| C19 | C20 | C21 | 123.4° | 122.7° |
| C19 | C20 | C29 | 114.0° | 114.6° |
| C21 | C20 | C29 | 122.6° | 122.7° |
| C20 | C21 | C22 | 120.5° | 120.1° |
| C20 | C21 | C26 | 120.8° | 120.1° |
| C20 | C29 | H29 | 126.2° | 125.1° |
| C22 | C21 | C26 | 118.7° | 119.8° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C21 | C26 | C25 | 120.6° | 119.9° |
| C21 | C26 | H26 | 119.7° | 120.1° |
| C23 | C22 | H22 | 119.6° | 120.1° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.3° |
| C23 | C24 | H24 | 120.0° | 119.8° |
| C25 | C24 | H24 | 120.0° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.1° |
| C24 | C25 | H25 | 119.9° | 119.9° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 119.8° | 120.1° |
| C27 | C28 | H28 | 119.6° | 119.9° |
| C11 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | C12 | OXT | 170.8° | 180.0° |
| O2 | C11 | C12 | C13 | 69.9° | 0.0° |
| O2 | C11 | C12 | H12 | 170.1° | 120.0° |
| O2 | C11 | C12 | H12A | 50.1° | 120.0° |
| O2 | C11 | OXT | HXT | 90.0° | 0.0° |
| S7 | C18 | C16 | C15 | 132.2° | 0.0° |
| S7 | C18 | C16 | C17 | 47.7° | 180.0° |
| S7 | C18 | C16 | C19 | 179.9° | 180.0° |
| S7 | C18 | C19 | C20 | 0.2° | 0.0° |
| S7 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | S7 | C29 | C20 | 1.3° | 0.0° |
| C18 | S7 | C29 | H29 | 178.7° | 179.9° |
| C29 | S7 | C18 | C16 | 179.3° | 180.0° |
| C29 | S7 | C18 | C19 | 0.7° | 0.0° |
| S7 | C29 | C20 | C19 | 1.6° | 0.0° |
| S7 | C29 | C20 | C21 | 177.3° | 180.0° |
| S7 | C29 | C20 | H29 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.0° | 120.0° |
| C11 | C12 | C13 | C27 | 177.9° | 180.0° |
| C11 | C12 | C13 | H13 | 57.9° | 60.0° |
| C11 | C12 | C13 | H13A | 62.1° | 60.0° |
| C12 | C11 | OXT | HXT | 90.0° | 180.0° |
| C13 | C12 | H12 | H12A | 118.9° | 120.0° |
| C12 | C13 | C27 | H13 | 120.0° | 120.0° |
| C12 | C13 | C27 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 118.4° | 120.0° |
| C12 | C13 | C27 | C14 | 113.2° | 90.0° |
| C12 | C13 | C27 | C28 | 67.7° | 90.0° |
| C13 | C12 | C11 | OXT | 119.3° | 180.0° |
| H12 | C12 | C13 | C27 | 62.1° | 60.0° |
| H12 | C12 | C13 | H13 | 177.9° | NaN° |
| H12 | C12 | C13 | H13A | 57.9° | 59.9° |
| H12 | C12 | C11 | OXT | 0.7° | 60.0° |
| H12A | C12 | C13 | C27 | 57.9° | 60.0° |
| H12A | C12 | C13 | H13 | 62.1° | 60.0° |
| H12A | C12 | C13 | H13A | 177.9° | 179.9° |
| H12A | C12 | C11 | OXT | 120.7° | 59.9° |
| C27 | C13 | H13 | H13A | 118.4° | 120.0° |
| C13 | C27 | C14 | C17 | 179.6° | 180.0° |
| C13 | C27 | C14 | C28 | 179.2° | 180.0° |
| C13 | C27 | C14 | H14 | 0.4° | 0.3° |
| C13 | C27 | C28 | C15 | 179.1° | 180.0° |
| C13 | C27 | C28 | H28 | 0.9° | 0.0° |
| H13 | C13 | C27 | C14 | 6.8° | 30.0° |
| H13 | C13 | C27 | C28 | 172.3° | 150.0° |
| H13A | C13 | C27 | C14 | 126.9° | 150.0° |
| H13A | C13 | C27 | C28 | 52.3° | 30.0° |
| C17 | C14 | C27 | H14 | 180.0° | 179.7° |
| C14 | C17 | C16 | C15 | 0.3° | 0.0° |
| C14 | C17 | C16 | H17 | 180.0° | 180.0° |
| C14 | C17 | C16 | C18 | 179.8° | 180.0° |
| C17 | C14 | C27 | C28 | 0.4° | 0.0° |
| C14 | C27 | C28 | C15 | 0.1° | 0.0° |
| C27 | C14 | C17 | C16 | 0.6° | 0.0° |
| C27 | C14 | C17 | H17 | 179.3° | 180.0° |
| C14 | C27 | C28 | H28 | 179.9° | 179.9° |
| H14 | C14 | C17 | C16 | 179.4° | 179.7° |
| H14 | C14 | C17 | H17 | 0.6° | 0.3° |
| H14 | C14 | C27 | C28 | 179.6° | 179.8° |
| C16 | C15 | C28 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C15 | C16 | C18 | C19 | 47.7° | 180.0° |
| C16 | C15 | C28 | C27 | 0.4° | 0.0° |
| C16 | C15 | C28 | H28 | 179.6° | 180.0° |
| C28 | C15 | C16 | C17 | 0.2° | 0.0° |
| C28 | C15 | C16 | C18 | 179.7° | 180.0° |
| C15 | C28 | C27 | H28 | 180.0° | 179.9° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | C18 | 0.3° | 0.0° |
| H15 | C15 | C28 | C27 | 179.6° | 180.0° |
| H15 | C15 | C28 | H28 | 0.4° | 0.0° |
| C17 | C16 | C18 | C19 | 132.4° | 0.1° |
| C18 | C16 | C17 | H17 | 0.2° | 0.1° |
| C16 | C18 | C19 | C20 | 179.9° | 180.0° |
| C16 | C18 | C19 | H19 | 0.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 177.6° | 180.0° |
| C18 | C19 | C20 | C29 | 1.2° | 0.0° |
| C19 | C20 | C21 | C29 | 178.7° | 179.9° |
| C19 | C20 | C21 | C22 | 52.7° | 180.0° |
| C19 | C20 | C21 | C26 | 128.4° | 0.2° |
| C19 | C20 | C29 | H29 | 178.4° | 179.9° |
| H19 | C19 | C20 | C21 | 2.3° | 0.0° |
| H19 | C19 | C20 | C29 | 178.8° | 180.0° |
| C20 | C21 | C22 | C26 | 179.0° | 179.8° |
| C20 | C21 | C22 | C23 | 178.2° | 180.0° |
| C20 | C21 | C22 | H22 | 1.8° | 0.0° |
| C20 | C21 | C26 | C25 | 178.7° | 179.7° |
| C20 | C21 | C26 | H26 | 1.3° | 0.0° |
| C21 | C20 | C29 | H29 | 2.7° | 0.1° |
| C29 | C20 | C21 | C22 | 126.1° | 0.1° |
| C29 | C20 | C21 | C26 | 52.9° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C21 | C22 | C23 | H23 | 179.4° | 180.0° |
| C22 | C21 | C26 | C25 | 0.3° | 0.5° |
| C22 | C21 | C26 | H26 | 179.7° | 179.8° |
| C26 | C21 | C22 | C23 | 0.7° | 0.2° |
| C26 | C21 | C22 | H22 | 179.3° | 179.7° |
| C21 | C26 | C25 | C24 | 0.3° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C21 | C26 | C25 | H25 | 179.7° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| H22 | C22 | C23 | C24 | 179.4° | 180.0° |
| H22 | C22 | C23 | H23 | 0.6° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.4° | 0.3° |
| C23 | C24 | C25 | H25 | 179.6° | 179.9° |
| H23 | C23 | C24 | C25 | 180.0° | 179.9° |
| H23 | C23 | C24 | H24 | 0.0° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| H24 | C24 | C25 | C26 | 179.6° | 179.8° |
| H24 | C24 | C25 | H25 | 0.4° | 0.1° |
| H25 | C25 | C26 | H26 | 0.3° | 0.0° |
