31R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C4 | sing | 1.48Å | 1.49Å | |
| O22 | C21 | doub | 1.21Å | 1.26Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | |
| O23 | C21 | sing | 1.34Å | 1.25Å | |
| C4 | C3 | sing | 1.47Å | 1.49Å | |
| O11 | C6 | doub | 1.22Å | 1.24Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C6 | O1 | sing | 1.34Å | 1.36Å | |
| C3 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.40Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.36Å | |
| C2 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C9 | C19 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O12 | sing | 1.36Å | 1.35Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| O12 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| O23 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.7° | 120.2° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C16 | C15 | H5 | 120.2° | 119.9° |
| C15 | C16 | H6 | 120.1° | 119.9° |
| C15 | C14 | C13 | 120.6° | 119.8° |
| C15 | C14 | H4 | 119.7° | 120.1° |
| C14 | C15 | H5 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | H6 | 120.1° | 119.8° |
| C16 | C17 | H7 | 119.7° | 120.0° |
| C14 | C13 | C18 | 119.5° | 119.7° |
| C14 | C13 | C4 | 121.3° | 120.2° |
| C13 | C14 | H4 | 119.7° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C18 | C17 | H7 | 119.8° | 119.9° |
| C17 | C18 | H8 | 120.1° | 120.0° |
| C18 | C13 | C4 | 119.2° | 120.1° |
| C13 | C18 | H8 | 120.1° | 120.1° |
| C13 | C4 | C5 | 118.8° | 121.0° |
| C13 | C4 | C3 | 122.5° | 121.1° |
| O22 | C21 | O23 | 122.4° | 120.0° |
| O22 | C21 | C20 | 118.1° | 120.0° |
| C4 | C5 | C6 | 119.7° | 119.6° |
| C5 | C4 | C3 | 118.7° | 117.9° |
| C4 | C5 | H3 | 120.1° | 120.3° |
| C5 | C6 | O11 | 120.5° | 119.1° |
| C5 | C6 | O1 | 121.0° | 121.8° |
| C6 | C5 | H3 | 120.1° | 120.2° |
| O23 | C21 | C20 | 119.5° | 120.0° |
| C21 | O23 | H14 | 109.5° | 117.0° |
| C4 | C3 | C10 | 122.9° | 120.9° |
| C4 | C3 | C2 | 117.4° | 118.9° |
| O11 | C6 | O1 | 118.5° | 119.1° |
| C21 | C20 | C19 | 114.1° | 109.5° |
| C21 | C20 | H12 | 108.3° | 109.5° |
| C21 | C20 | H13 | 108.3° | 109.4° |
| C6 | O1 | C2 | 122.0° | 121.9° |
| C10 | C3 | C2 | 119.7° | 120.1° |
| C3 | C10 | C9 | 120.5° | 119.8° |
| C3 | C10 | H9 | 119.7° | 120.1° |
| C3 | C2 | O1 | 121.1° | 120.0° |
| C3 | C2 | C7 | 120.1° | 119.4° |
| C10 | C9 | C19 | 122.8° | 119.8° |
| C10 | C9 | C8 | 118.6° | 120.4° |
| C9 | C10 | H9 | 119.8° | 120.1° |
| O1 | C2 | C7 | 118.8° | 120.6° |
| C2 | C7 | C8 | 120.2° | 119.8° |
| C2 | C7 | H1 | 119.9° | 120.1° |
| C20 | C19 | C9 | 116.3° | 109.5° |
| C20 | C19 | H10 | 107.7° | 109.5° |
| C20 | C19 | H11 | 107.7° | 109.4° |
| C19 | C20 | H12 | 108.3° | 109.5° |
| C19 | C20 | H13 | 108.3° | 109.5° |
| C19 | C9 | C8 | 118.6° | 119.8° |
| C9 | C19 | H10 | 107.7° | 109.5° |
| C9 | C19 | H11 | 107.7° | 109.5° |
| C9 | C8 | C7 | 120.8° | 120.5° |
| C9 | C8 | O12 | 121.4° | 119.8° |
| C7 | C8 | O12 | 117.7° | 119.7° |
| C8 | C7 | H1 | 119.9° | 120.1° |
| C8 | O12 | H2 | 109.5° | 114.0° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 1.1° | 0.1° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C16 | C15 | C14 | H4 | 178.9° | 179.9° |
| C15 | C16 | C17 | H7 | 179.4° | 179.9° |
| C14 | C15 | C16 | C17 | 1.2° | 0.1° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.0° |
| C15 | C14 | C13 | C4 | 179.8° | 179.7° |
| C14 | C15 | C16 | H6 | 178.8° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.1° |
| C17 | C16 | C15 | H5 | 178.8° | 180.0° |
| C16 | C17 | C18 | H8 | 179.9° | 179.7° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C14 | C13 | C18 | C4 | 179.7° | 179.8° |
| C14 | C13 | C4 | C5 | 119.7° | 114.7° |
| C14 | C13 | C4 | C3 | 60.3° | 65.2° |
| C13 | C14 | C15 | H5 | 178.9° | 179.9° |
| C14 | C13 | C18 | H8 | 179.8° | 179.7° |
| C17 | C18 | C13 | H8 | 180.0° | 179.7° |
| C17 | C18 | C13 | C4 | 179.6° | 179.7° |
| C18 | C17 | C16 | H6 | 179.4° | 180.0° |
| C18 | C13 | C4 | C5 | 60.1° | 65.1° |
| C18 | C13 | C4 | C3 | 120.0° | 115.0° |
| C18 | C13 | C14 | H4 | 179.6° | 179.9° |
| C13 | C18 | C17 | H7 | 179.9° | 180.0° |
| C13 | C4 | C5 | C3 | 179.9° | 179.9° |
| C13 | C4 | C5 | C6 | 179.9° | 180.0° |
| C13 | C4 | C3 | C10 | 0.1° | 0.0° |
| C13 | C4 | C3 | C2 | 180.0° | 179.8° |
| C13 | C4 | C5 | H3 | 0.1° | 0.0° |
| C4 | C13 | C14 | H4 | 0.2° | 0.3° |
| C4 | C13 | C18 | H8 | 0.4° | 0.1° |
| O22 | C21 | O23 | C20 | 180.0° | 180.0° |
| O22 | C21 | C20 | C19 | 178.0° | 0.0° |
| O22 | C21 | C20 | H12 | 61.3° | 120.0° |
| O22 | C21 | C20 | H13 | 57.3° | 120.0° |
| O22 | C21 | O23 | H14 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | O11 | 179.7° | 180.0° |
| C4 | C5 | C6 | O1 | 0.2° | 0.3° |
| C5 | C4 | C3 | C10 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | O11 | O1 | 179.4° | 179.7° |
| C5 | C6 | O1 | C2 | 0.3° | 0.3° |
| O23 | C21 | C20 | C19 | 2.0° | 180.0° |
| O23 | C21 | C20 | H12 | 118.7° | 59.9° |
| O23 | C21 | C20 | H13 | 122.7° | 60.0° |
| C4 | C3 | C10 | C2 | 179.8° | 179.8° |
| C4 | C3 | C10 | C9 | 179.9° | 179.7° |
| C4 | C3 | C2 | O1 | 0.2° | 0.2° |
| C4 | C3 | C2 | C7 | 179.6° | 179.7° |
| C3 | C4 | C5 | H3 | 179.9° | 179.9° |
| C4 | C3 | C10 | H9 | 0.1° | 0.0° |
| O11 | C6 | O1 | C2 | 179.8° | 180.0° |
| O11 | C6 | C5 | H3 | 0.3° | 0.0° |
| C21 | C20 | C19 | H12 | 120.7° | 120.0° |
| C21 | C20 | C19 | H13 | 120.7° | 120.0° |
| C21 | C20 | C19 | C9 | 78.5° | 180.0° |
| C21 | C20 | C19 | H10 | 42.5° | 60.0° |
| C21 | C20 | C19 | H11 | 160.5° | 60.1° |
| C21 | C20 | H12 | H13 | 117.9° | 119.9° |
| C20 | C21 | O23 | H14 | 180.0° | 180.0° |
| C6 | O1 | C2 | C3 | 0.3° | 0.0° |
| C6 | O1 | C2 | C7 | 179.4° | 179.9° |
| O1 | C6 | C5 | H3 | 179.8° | 179.7° |
| C3 | C10 | C9 | H9 | 180.0° | 179.7° |
| C10 | C3 | C2 | O1 | 180.0° | 180.0° |
| C10 | C3 | C2 | C7 | 0.3° | 0.1° |
| C3 | C10 | C9 | C19 | 179.7° | 180.0° |
| C3 | C10 | C9 | C8 | 0.2° | 0.1° |
| C2 | C3 | C10 | C9 | 0.1° | 0.1° |
| C3 | C2 | O1 | C7 | 179.8° | 179.9° |
| C3 | C2 | C7 | C8 | 0.5° | 0.1° |
| C3 | C2 | C7 | H1 | 179.5° | 180.0° |
| C2 | C3 | C10 | H9 | 179.9° | 179.8° |
| C10 | C9 | C19 | C20 | 3.3° | 100.0° |
| C10 | C9 | C19 | C8 | 179.9° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C10 | C9 | C8 | O12 | 179.9° | 180.0° |
| C10 | C9 | C19 | H10 | 124.3° | 140.0° |
| C10 | C9 | C19 | H11 | 117.7° | 19.9° |
| O1 | C2 | C7 | C8 | 179.7° | 180.0° |
| O1 | C2 | C7 | H1 | 0.3° | 0.1° |
| C2 | C7 | C8 | C9 | 0.4° | 0.1° |
| C2 | C7 | C8 | H1 | 180.0° | 179.9° |
| C2 | C7 | C8 | O12 | 179.6° | 180.0° |
| C20 | C19 | C9 | H10 | 121.0° | 120.0° |
| C20 | C19 | C9 | H11 | 121.0° | 120.0° |
| C20 | C19 | C9 | C8 | 176.6° | 79.9° |
| C20 | C19 | H10 | H11 | 116.9° | 120.0° |
| C19 | C20 | H12 | H13 | 117.9° | 120.0° |
| C19 | C9 | C8 | C7 | 179.9° | 180.0° |
| C19 | C9 | C8 | O12 | 0.0° | 0.1° |
| C19 | C9 | C10 | H9 | 0.3° | 0.3° |
| C9 | C19 | H10 | H11 | 116.9° | 120.0° |
| C9 | C19 | C20 | H12 | 160.8° | 60.0° |
| C9 | C19 | C20 | H13 | 42.2° | 60.0° |
| C9 | C8 | C7 | O12 | 179.9° | 179.9° |
| C9 | C8 | C7 | H1 | 179.6° | 180.0° |
| C9 | C8 | O12 | H2 | 180.0° | 89.9° |
| C8 | C9 | C10 | H9 | 179.7° | 179.8° |
| C8 | C9 | C19 | H10 | 55.6° | 40.1° |
| C8 | C9 | C19 | H11 | 62.4° | 160.1° |
| C7 | C8 | O12 | H2 | 0.1° | 90.0° |
| O12 | C8 | C7 | H1 | 0.4° | 0.1° |
| H4 | C14 | C15 | H5 | 1.1° | 0.1° |
| H5 | C15 | C16 | H6 | 1.2° | 0.1° |
| H6 | C16 | C17 | H7 | 0.6° | 0.0° |
| H7 | C17 | C18 | H8 | 0.1° | 0.3° |
| H10 | C19 | C20 | H12 | 78.2° | 180.0° |
| H10 | C19 | C20 | H13 | 163.2° | 60.0° |
| H11 | C19 | C20 | H12 | 39.8° | 60.0° |
| H11 | C19 | C20 | H13 | 78.8° | 180.0° |
