D6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O3 | sing | 1.43Å | 1.40Å | |
| O3 | C6 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.35Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C9 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.39Å | |
| C2 | C8 | sing | 1.47Å | 1.44Å | |
| C12 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | N1 | sing | 1.35Å | 1.25Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.29Å | |
| C8 | C11 | doub | 1.36Å | 1.33Å | |
| C10 | C11 | sing | 1.48Å | 1.54Å | |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.46Å | 1.46Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O4 | sing | 1.36Å | 1.40Å | |
| C18 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O3 | C6 | 114.1° | 117.0° |
| O3 | C17 | H10 | 109.5° | 109.5° |
| O3 | C17 | H11 | 109.4° | 109.5° |
| O3 | C17 | H12 | 109.4° | 109.5° |
| O3 | C6 | C5 | 122.1° | 120.1° |
| O3 | C6 | C1 | 118.7° | 120.1° |
| C6 | C5 | C4 | 120.2° | 121.3° |
| C5 | C6 | C1 | 119.2° | 119.9° |
| C6 | C5 | H2 | 119.9° | 119.3° |
| C5 | C4 | C3 | 120.3° | 119.7° |
| C5 | C4 | H1 | 119.8° | 120.1° |
| C4 | C5 | H2 | 119.9° | 119.4° |
| C6 | C1 | O1 | 112.0° | 113.0° |
| C6 | C1 | C2 | 116.9° | 118.9° |
| C4 | C3 | C2 | 118.6° | 118.6° |
| C4 | C3 | C7 | 133.1° | 135.2° |
| C3 | C4 | H1 | 119.8° | 120.2° |
| O1 | C1 | C2 | 131.2° | 128.1° |
| C1 | O1 | C9 | 126.6° | 128.7° |
| C1 | C2 | C3 | 124.7° | 121.6° |
| C1 | C2 | C8 | 131.9° | 131.4° |
| O1 | C9 | C12 | 108.9° | 110.5° |
| O1 | C9 | C10 | 126.7° | 130.0° |
| C2 | C3 | C7 | 108.2° | 106.2° |
| C3 | C2 | C8 | 103.4° | 107.0° |
| C3 | C7 | O2 | 127.4° | 125.4° |
| C3 | C7 | N1 | 105.8° | 109.3° |
| C2 | C8 | N1 | 104.8° | 107.5° |
| C2 | C8 | C11 | 124.1° | 126.4° |
| C9 | C12 | C13 | 120.2° | 120.4° |
| C12 | C9 | C10 | 119.9° | 119.5° |
| C9 | C12 | H4 | 119.9° | 119.8° |
| C12 | C13 | C14 | 118.4° | 120.3° |
| C13 | C12 | H4 | 119.9° | 119.8° |
| C12 | C13 | H5 | 120.8° | 119.8° |
| C9 | C10 | C11 | 127.9° | 129.3° |
| C9 | C10 | C15 | 117.9° | 119.9° |
| O2 | C7 | N1 | 126.9° | 125.3° |
| C7 | N1 | C8 | 117.9° | 110.1° |
| C7 | N1 | C16 | 121.2° | 125.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | O4 | 118.9° | 120.0° |
| C14 | C13 | H5 | 120.8° | 119.8° |
| N1 | C8 | C11 | 131.2° | 126.1° |
| C8 | N1 | C16 | 121.0° | 124.9° |
| C8 | C11 | C10 | 127.6° | 126.1° |
| C8 | C11 | H3 | 116.2° | 117.0° |
| C11 | C10 | C15 | 114.1° | 110.8° |
| C10 | C11 | H3 | 116.2° | 116.9° |
| C10 | C15 | C14 | 120.0° | 119.9° |
| C10 | C15 | H6 | 120.0° | 120.1° |
| N1 | C16 | H7 | 109.5° | 109.4° |
| N1 | C16 | H8 | 109.5° | 109.5° |
| N1 | C16 | H9 | 109.5° | 109.5° |
| C15 | C14 | O4 | 120.8° | 120.0° |
| C14 | C15 | H6 | 120.0° | 120.0° |
| C14 | O4 | C18 | 114.5° | 117.0° |
| O4 | C18 | H13 | 109.5° | 109.5° |
| O4 | C18 | H14 | 109.4° | 109.5° |
| O4 | C18 | H15 | 109.5° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.4° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O3 | C6 | C5 | 5.4° | 0.0° |
| C17 | O3 | C6 | C1 | 175.5° | 179.9° |
| O3 | C17 | H10 | H11 | 120.0° | 120.0° |
| O3 | C17 | H10 | H12 | 120.0° | 119.9° |
| O3 | C17 | H11 | H12 | 119.9° | 120.0° |
| O3 | C6 | C5 | C1 | 179.1° | 179.9° |
| O3 | C6 | C5 | C4 | 179.9° | 180.0° |
| O3 | C6 | C1 | O1 | 0.3° | 0.1° |
| O3 | C6 | C1 | C2 | 179.6° | 179.7° |
| O3 | C6 | C5 | H2 | 0.0° | 0.0° |
| C6 | O3 | C17 | H10 | 180.0° | 180.0° |
| C6 | O3 | C17 | H11 | 60.0° | 60.0° |
| C6 | O3 | C17 | H12 | 60.0° | 60.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | O1 | 179.4° | 180.0° |
| C5 | C6 | C1 | C2 | 1.3° | 0.2° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | C1 | 0.8° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.4° |
| C5 | C4 | C3 | C7 | 179.0° | 179.7° |
| C6 | C1 | O1 | C2 | 179.2° | 179.8° |
| C6 | C1 | O1 | C9 | 178.5° | 179.3° |
| C6 | C1 | C2 | C3 | 1.1° | 0.5° |
| C6 | C1 | C2 | C8 | 179.7° | 180.0° |
| C1 | C6 | C5 | H2 | 179.1° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.6° |
| C4 | C3 | C2 | C7 | 179.2° | 180.0° |
| C4 | C3 | C2 | C8 | 179.4° | 179.8° |
| C4 | C3 | C7 | O2 | 1.3° | 0.1° |
| C4 | C3 | C7 | N1 | 179.5° | 179.9° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| O1 | C1 | C2 | C3 | 179.7° | 179.7° |
| O1 | C1 | C2 | C8 | 1.1° | 0.2° |
| C1 | O1 | C9 | C12 | 166.6° | 179.6° |
| C1 | O1 | C9 | C10 | 10.9° | 0.7° |
| C2 | C1 | O1 | C9 | 0.7° | 0.5° |
| C1 | C2 | C3 | C8 | 178.9° | 179.6° |
| C1 | C2 | C3 | C7 | 178.7° | 179.4° |
| C1 | C2 | C8 | N1 | 178.9° | 179.3° |
| C1 | C2 | C8 | C11 | 1.9° | 0.7° |
| O1 | C9 | C12 | C10 | 157.6° | 179.7° |
| O1 | C9 | C12 | C13 | 175.8° | 179.8° |
| O1 | C9 | C10 | C11 | 26.1° | 0.4° |
| O1 | C9 | C10 | C15 | 158.5° | 179.7° |
| O1 | C9 | C12 | H4 | 4.3° | 0.3° |
| C2 | C3 | C7 | O2 | 179.8° | 179.9° |
| C2 | C3 | C7 | N1 | 0.5° | 0.1° |
| C3 | C2 | C8 | N1 | 0.2° | 0.3° |
| C3 | C2 | C8 | C11 | 179.3° | 179.8° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C7 | C3 | C2 | C8 | 0.2° | 0.2° |
| C3 | C7 | O2 | N1 | 179.1° | 180.0° |
| C3 | C7 | N1 | C8 | 0.7° | 0.1° |
| C3 | C7 | N1 | C16 | 179.9° | 179.9° |
| C7 | C3 | C4 | H1 | 1.0° | 0.0° |
| C2 | C8 | N1 | C7 | 0.5° | 0.2° |
| C2 | C8 | N1 | C11 | 179.0° | 180.0° |
| C2 | C8 | C11 | C10 | 10.1° | 0.5° |
| C2 | C8 | N1 | C16 | 180.0° | 179.8° |
| C2 | C8 | C11 | H3 | 169.9° | 179.9° |
| C9 | C12 | C13 | H4 | 180.0° | 179.9° |
| C9 | C12 | C13 | C14 | 15.0° | 0.1° |
| C12 | C9 | C10 | C11 | 179.4° | 180.0° |
| C12 | C9 | C10 | C15 | 5.2° | 0.1° |
| C9 | C12 | C13 | H5 | 165.1° | 180.0° |
| C13 | C12 | C9 | C10 | 18.2° | 0.1° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | O4 | 179.1° | 180.0° |
| C9 | C10 | C11 | C8 | 26.4° | 0.2° |
| C9 | C10 | C11 | C15 | 175.5° | 179.9° |
| C9 | C10 | C15 | C14 | 10.3° | 0.0° |
| C9 | C10 | C11 | H3 | 153.6° | 179.6° |
| C10 | C9 | C12 | H4 | 161.9° | 180.0° |
| C9 | C10 | C15 | H6 | 169.7° | 180.0° |
| O2 | C7 | N1 | C8 | 179.9° | 179.9° |
| O2 | C7 | N1 | C16 | 0.6° | 0.1° |
| C7 | N1 | C8 | C16 | 179.5° | 180.0° |
| C7 | N1 | C8 | C11 | 179.6° | 179.8° |
| C7 | N1 | C16 | H7 | 180.0° | 0.0° |
| C7 | N1 | C16 | H8 | 60.0° | 120.0° |
| C7 | N1 | C16 | H9 | 60.0° | 119.9° |
| C13 | C14 | C15 | C10 | 13.6° | 0.0° |
| C13 | C14 | C15 | O4 | 179.8° | 180.0° |
| C13 | C14 | O4 | C18 | 1.1° | 0.0° |
| C14 | C13 | C12 | H4 | 165.1° | 180.0° |
| C13 | C14 | C15 | H6 | 166.4° | 180.0° |
| N1 | C8 | C11 | C10 | 168.8° | 179.5° |
| N1 | C8 | C11 | H3 | 11.2° | 0.1° |
| C8 | N1 | C16 | H7 | 0.6° | 180.0° |
| C8 | N1 | C16 | H8 | 120.6° | 60.0° |
| C8 | N1 | C16 | H9 | 119.4° | 60.0° |
| C8 | C11 | C10 | H3 | 180.0° | 179.4° |
| C8 | C11 | C10 | C15 | 158.1° | 179.8° |
| C11 | C8 | N1 | C16 | 1.0° | 0.2° |
| C11 | C10 | C15 | C14 | 165.7° | 180.0° |
| C11 | C10 | C15 | H6 | 14.3° | 0.0° |
| C10 | C15 | C14 | H6 | 180.0° | 180.0° |
| C10 | C15 | C14 | O4 | 166.3° | 180.0° |
| C15 | C10 | C11 | H3 | 21.9° | 0.4° |
| N1 | C16 | H7 | H8 | 120.0° | 120.0° |
| N1 | C16 | H7 | H9 | 120.0° | 120.0° |
| N1 | C16 | H8 | H9 | 120.0° | 120.1° |
| C15 | C14 | O4 | C18 | 178.8° | 180.0° |
| C15 | C14 | C13 | H5 | 179.2° | 180.0° |
| O4 | C14 | C13 | H5 | 0.9° | 0.0° |
| O4 | C14 | C15 | H6 | 13.7° | 0.0° |
| C14 | O4 | C18 | H13 | 180.0° | 60.0° |
| C14 | O4 | C18 | H14 | 60.0° | 60.1° |
| C14 | O4 | C18 | H15 | 60.0° | 180.0° |
| O4 | C18 | H13 | H14 | 120.0° | 120.0° |
| O4 | C18 | H13 | H15 | 120.0° | 120.0° |
| O4 | C18 | H14 | H15 | 120.0° | 119.9° |
| H1 | C4 | C5 | H2 | 0.2° | 0.3° |
| H4 | C12 | C13 | H5 | 14.9° | 0.1° |
| H7 | C16 | H8 | H9 | 120.0° | 120.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
