52M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 1.40Å | |
| C3 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| O2 | C4 | sing | 1.35Å | 1.40Å | |
| C11 | C10 | sing | 1.47Å | 1.41Å | |
| O5 | C20 | doub | 1.21Å | 1.27Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | |
| C4 | C9 | sing | 1.42Å | 1.39Å | |
| C10 | C9 | doub | 1.41Å | 1.41Å | |
| C10 | C14 | sing | 1.47Å | 1.44Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | |
| C9 | C8 | sing | 1.41Å | 1.41Å | |
| C20 | O4 | sing | 1.35Å | 1.27Å | |
| C20 | C19 | sing | 1.48Å | 1.54Å | |
| C14 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | O3 | doub | 1.23Å | 1.22Å | |
| C6 | C7 | sing | 1.41Å | 1.39Å | |
| C8 | C7 | doub | 1.36Å | 1.39Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N1 | sing | 1.39Å | 1.47Å | |
| N1 | C21 | sing | 1.35Å | 1.46Å | |
| C21 | O6 | doub | 1.22Å | 1.46Å | |
| C21 | S1 | sing | 1.76Å | 1.67Å | |
| S1 | H1 | sing | 1.41Å | 1.30Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.0° | 119.7° |
| O1 | C1 | C13 | 121.9° | 119.7° |
| C1 | O1 | H14 | 109.5° | 114.0° |
| C2 | C1 | C13 | 120.1° | 120.6° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | H11 | 120.0° | 120.0° |
| C1 | C13 | C12 | 119.9° | 120.4° |
| C1 | C13 | H13 | 120.0° | 119.8° |
| C2 | C3 | O2 | 119.9° | 120.3° |
| C2 | C3 | C11 | 120.1° | 119.2° |
| C3 | C2 | H11 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.1° | 119.8° |
| C13 | C12 | H12 | 120.0° | 120.1° |
| C12 | C13 | H13 | 120.1° | 119.8° |
| O2 | C3 | C11 | 120.0° | 120.5° |
| C3 | O2 | C4 | 120.1° | 122.4° |
| C3 | C11 | C12 | 119.8° | 120.2° |
| C3 | C11 | C10 | 120.4° | 119.0° |
| C12 | C11 | C10 | 119.8° | 120.8° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| O2 | C4 | C5 | 119.3° | 119.7° |
| O2 | C4 | C9 | 120.2° | 121.1° |
| C11 | C10 | C9 | 119.3° | 117.6° |
| C11 | C10 | C14 | 125.7° | 121.2° |
| O5 | C20 | O4 | 119.2° | 120.0° |
| O5 | C20 | C19 | 120.0° | 120.0° |
| C5 | C4 | C9 | 120.5° | 119.2° |
| C4 | C5 | C6 | 120.0° | 119.9° |
| C4 | C5 | H7 | 120.0° | 120.1° |
| C4 | C9 | C10 | 119.9° | 119.4° |
| C4 | C9 | C8 | 119.0° | 120.3° |
| C9 | C10 | C14 | 113.2° | 121.2° |
| C10 | C9 | C8 | 121.1° | 120.3° |
| C10 | C14 | C19 | 120.6° | 120.1° |
| C10 | C14 | C15 | 120.0° | 120.2° |
| C5 | C6 | O3 | 120.2° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.4° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C9 | C8 | H9 | 119.7° | 120.0° |
| O4 | C20 | C19 | 120.8° | 120.0° |
| C20 | O4 | H4 | 109.5° | 117.0° |
| C20 | C19 | C14 | 120.7° | 120.2° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C14 | C15 | 119.5° | 119.7° |
| C14 | C19 | C18 | 119.7° | 119.6° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H6 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C19 | C18 | H3 | 119.6° | 120.1° |
| C15 | C16 | C17 | 120.5° | 120.4° |
| C15 | C16 | H5 | 119.8° | 119.8° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| O3 | C6 | C7 | 120.0° | 119.8° |
| C6 | C7 | C8 | 120.1° | 120.2° |
| C6 | C7 | H10 | 119.9° | 119.9° |
| C7 | C8 | H9 | 119.7° | 120.0° |
| C8 | C7 | H10 | 120.0° | 119.9° |
| C18 | C17 | C16 | 119.3° | 120.3° |
| C18 | C17 | N1 | 122.7° | 119.8° |
| C17 | C18 | H3 | 119.6° | 120.1° |
| C16 | C17 | N1 | 118.0° | 119.8° |
| C17 | C16 | H5 | 119.8° | 119.8° |
| C17 | N1 | C21 | 125.0° | 119.9° |
| C17 | N1 | H2 | 117.5° | 120.0° |
| N1 | C21 | O6 | 122.6° | 120.0° |
| N1 | C21 | S1 | 119.0° | 119.9° |
| C21 | N1 | H2 | 117.5° | 120.0° |
| O6 | C21 | S1 | 118.4° | 120.0° |
| C21 | S1 | H1 | 102.0° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C13 | 179.9° | 179.5° |
| O1 | C1 | C2 | C3 | 180.0° | 180.0° |
| O1 | C1 | C13 | C12 | 180.0° | 179.7° |
| O1 | C1 | C2 | H11 | 0.0° | 0.0° |
| O1 | C1 | C13 | H13 | 0.1° | 0.5° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | C13 | C12 | 0.1° | 0.8° |
| C1 | C2 | C3 | O2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C11 | 0.1° | 0.2° |
| C2 | C1 | C13 | H13 | 179.9° | 180.0° |
| C2 | C1 | O1 | H14 | 180.0° | 90.0° |
| C13 | C1 | C2 | C3 | 0.1° | 0.5° |
| C1 | C13 | C12 | H13 | 180.0° | 179.2° |
| C1 | C13 | C12 | C11 | 0.1° | 0.7° |
| C13 | C1 | C2 | H11 | 179.9° | 179.5° |
| C1 | C13 | C12 | H12 | 179.9° | 179.2° |
| C13 | C1 | O1 | H14 | 0.1° | 89.5° |
| C2 | C3 | O2 | C11 | 179.9° | 179.8° |
| C2 | C3 | C11 | C12 | 0.1° | 0.2° |
| C2 | C3 | O2 | C4 | 179.9° | 180.0° |
| C2 | C3 | C11 | C10 | 179.9° | 179.8° |
| C13 | C12 | C11 | C3 | 0.1° | 0.4° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| O2 | C3 | C11 | C12 | 180.0° | 179.9° |
| O2 | C3 | C11 | C10 | 0.2° | 0.5° |
| C3 | O2 | C4 | C5 | 180.0° | 180.0° |
| C3 | O2 | C4 | C9 | 0.2° | 0.0° |
| O2 | C3 | C2 | H11 | 0.0° | 0.0° |
| C3 | C11 | C12 | C10 | 179.8° | 179.6° |
| C11 | C3 | O2 | C4 | 0.0° | 0.2° |
| C3 | C11 | C10 | C9 | 0.1° | 0.5° |
| C3 | C11 | C10 | C14 | 163.6° | 179.8° |
| C11 | C3 | C2 | H11 | 179.9° | 179.8° |
| C3 | C11 | C12 | H12 | 179.9° | 179.5° |
| C12 | C11 | C10 | C9 | 179.9° | 179.9° |
| C12 | C11 | C10 | C14 | 16.2° | 0.2° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| O2 | C4 | C5 | C9 | 179.8° | 180.0° |
| O2 | C4 | C9 | C10 | 0.3° | 0.0° |
| O2 | C4 | C5 | C6 | 180.0° | 180.0° |
| O2 | C4 | C9 | C8 | 179.7° | 180.0° |
| O2 | C4 | C5 | H7 | 0.0° | 0.1° |
| C11 | C10 | C9 | C4 | 0.1° | 0.3° |
| C11 | C10 | C9 | C14 | 165.6° | 179.7° |
| C11 | C10 | C9 | C8 | 179.5° | 179.8° |
| C11 | C10 | C14 | C19 | 87.3° | 104.7° |
| C11 | C10 | C14 | C15 | 91.4° | 75.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.1° |
| O5 | C20 | O4 | C19 | 179.7° | 180.0° |
| O5 | C20 | C19 | C14 | 106.5° | 0.0° |
| O5 | C20 | C19 | C18 | 73.7° | 180.0° |
| O5 | C20 | O4 | H4 | 0.0° | 0.0° |
| C5 | C4 | C9 | C10 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 0.5° | 0.0° |
| C4 | C5 | C6 | O3 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C9 | C10 | C8 | 179.4° | 180.0° |
| C4 | C9 | C10 | C14 | 165.8° | 180.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C4 | C5 | H7 | 179.8° | 180.0° |
| C4 | C9 | C8 | H9 | 179.3° | 180.0° |
| C9 | C10 | C14 | C19 | 108.2° | 75.0° |
| C9 | C10 | C14 | C15 | 73.2° | 105.3° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 0.1° | 0.1° |
| C14 | C10 | C9 | C8 | 14.9° | 0.1° |
| C10 | C14 | C19 | C20 | 0.7° | 0.0° |
| C10 | C14 | C19 | C15 | 178.7° | 179.8° |
| C10 | C14 | C19 | C18 | 179.6° | 180.0° |
| C10 | C14 | C15 | C16 | 180.0° | 180.0° |
| C10 | C14 | C15 | H6 | 0.0° | 0.1° |
| C5 | C6 | O3 | C7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H10 | 179.6° | 180.0° |
| O4 | C20 | C19 | C14 | 73.7° | 180.0° |
| O4 | C20 | C19 | C18 | 106.0° | 0.1° |
| C20 | C19 | C14 | C18 | 179.7° | 180.0° |
| C20 | C19 | C14 | C15 | 179.3° | 179.7° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C20 | C19 | C18 | H3 | 0.1° | 0.0° |
| C19 | C20 | O4 | H4 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 1.3° | 0.2° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | H3 | 179.9° | 180.0° |
| C19 | C14 | C15 | H6 | 178.7° | 179.6° |
| C15 | C14 | C19 | C18 | 0.9° | 0.3° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C14 | C15 | C16 | H5 | 179.1° | 180.0° |
| C19 | C18 | C17 | H3 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.3° |
| C19 | C18 | C17 | N1 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | N1 | 179.8° | 180.0° |
| O3 | C6 | C7 | C8 | 180.0° | 180.0° |
| O3 | C6 | C5 | H7 | 0.1° | 0.1° |
| O3 | C6 | C7 | H10 | 0.0° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | H9 | 179.6° | 179.9° |
| C18 | C17 | C16 | N1 | 179.8° | 179.7° |
| C18 | C17 | N1 | C21 | 30.2° | 35.2° |
| C18 | C17 | N1 | H2 | 149.8° | 144.8° |
| C18 | C17 | C16 | H5 | 179.9° | 179.7° |
| C16 | C17 | N1 | C21 | 149.9° | 145.1° |
| C16 | C17 | N1 | H2 | 30.1° | 34.9° |
| C16 | C17 | C18 | H3 | 179.7° | 179.7° |
| C17 | C16 | C15 | H6 | 179.2° | 179.9° |
| C17 | N1 | C21 | H2 | 180.0° | 180.0° |
| C17 | N1 | C21 | O6 | 0.7° | 4.6° |
| C17 | N1 | C21 | S1 | 179.6° | 175.4° |
| N1 | C17 | C18 | H3 | 0.2° | 0.0° |
| N1 | C17 | C16 | H5 | 0.2° | 0.0° |
| N1 | C21 | O6 | S1 | 179.7° | 180.0° |
| N1 | C21 | S1 | H1 | 179.8° | 180.0° |
| O6 | C21 | S1 | H1 | 0.0° | 0.0° |
| O6 | C21 | N1 | H2 | 179.3° | 175.4° |
| S1 | C21 | N1 | H2 | 0.4° | 4.6° |
| H5 | C16 | C15 | H6 | 0.9° | 0.1° |
| H9 | C8 | C7 | H10 | 0.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
