D9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O3 | sing | 1.43Å | 1.41Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| O3 | C6 | sing | 1.36Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C12 | sing | 1.36Å | 1.42Å | |
| C4 | C3 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.41Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.40Å | |
| C2 | C8 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.20Å | |
| C7 | N1 | sing | 1.35Å | 1.26Å | |
| O5 | C13 | sing | 1.36Å | 1.42Å | |
| O5 | C20 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.29Å | |
| C8 | C9 | doub | 1.36Å | 1.34Å | |
| N1 | C16 | sing | 1.46Å | 1.47Å | |
| C10 | C9 | sing | 1.48Å | 1.54Å | |
| C10 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O3 | C6 | 115.2° | 117.0° |
| O3 | C17 | H11 | 109.5° | 109.5° |
| O3 | C17 | H12 | 109.4° | 109.5° |
| O3 | C17 | H13 | 109.5° | 109.5° |
| C19 | C18 | O4 | 109.3° | 109.5° |
| C19 | C18 | H14 | 109.5° | 109.5° |
| C19 | C18 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.4° | 109.5° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| O3 | C6 | C5 | 123.5° | 120.1° |
| O3 | C6 | C1 | 116.8° | 120.1° |
| C6 | C5 | C4 | 120.3° | 121.4° |
| C5 | C6 | C1 | 119.7° | 119.8° |
| C6 | C5 | H3 | 119.8° | 119.3° |
| C5 | C4 | C3 | 119.3° | 119.7° |
| C5 | C4 | H1 | 120.3° | 120.2° |
| C4 | C5 | H3 | 119.9° | 119.3° |
| C6 | C1 | O1 | 117.4° | 113.1° |
| C6 | C1 | C2 | 116.0° | 118.9° |
| C18 | O4 | C12 | 114.0° | 117.0° |
| O4 | C18 | H14 | 109.5° | 109.4° |
| O4 | C18 | H15 | 109.5° | 109.5° |
| O4 | C12 | C11 | 117.7° | 119.9° |
| O4 | C12 | C13 | 120.4° | 119.9° |
| C4 | C3 | C2 | 118.7° | 118.6° |
| C4 | C3 | C7 | 133.7° | 135.2° |
| C3 | C4 | H1 | 120.4° | 120.1° |
| O1 | C1 | C2 | 126.6° | 128.1° |
| C1 | O1 | C11 | 126.3° | 128.7° |
| C1 | C2 | C3 | 125.9° | 121.6° |
| C1 | C2 | C8 | 130.1° | 131.4° |
| O1 | C11 | C12 | 110.0° | 110.5° |
| O1 | C11 | C10 | 126.5° | 130.0° |
| C2 | C3 | C7 | 107.5° | 106.2° |
| C3 | C2 | C8 | 104.0° | 106.9° |
| C3 | C7 | O2 | 126.4° | 125.3° |
| C3 | C7 | N1 | 105.9° | 109.3° |
| C2 | C8 | N1 | 105.1° | 107.5° |
| C2 | C8 | C9 | 125.4° | 126.3° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C12 | C11 | C10 | 123.4° | 119.4° |
| C12 | C13 | O5 | 116.0° | 119.9° |
| C12 | C13 | C14 | 117.8° | 120.2° |
| C11 | C10 | C9 | 122.4° | 129.2° |
| C11 | C10 | C15 | 115.8° | 120.0° |
| O2 | C7 | N1 | 127.7° | 125.4° |
| C7 | N1 | C8 | 117.4° | 110.1° |
| C7 | N1 | C16 | 122.1° | 124.9° |
| C13 | O5 | C20 | 116.1° | 117.0° |
| O5 | C13 | C14 | 122.2° | 119.9° |
| O5 | C20 | H19 | 109.5° | 109.5° |
| O5 | C20 | H20 | 109.5° | 109.5° |
| O5 | C20 | H21 | 109.5° | 109.5° |
| C13 | C14 | C15 | 120.8° | 120.1° |
| C13 | C14 | H2 | 119.6° | 119.9° |
| N1 | C8 | C9 | 129.5° | 126.2° |
| C8 | N1 | C16 | 120.5° | 124.9° |
| C8 | C9 | C10 | 122.4° | 126.2° |
| C8 | C9 | H5 | 118.8° | 116.9° |
| N1 | C16 | H8 | 109.5° | 109.5° |
| N1 | C16 | H9 | 109.4° | 109.5° |
| N1 | C16 | H10 | 109.5° | 109.5° |
| C9 | C10 | C15 | 118.5° | 110.8° |
| C10 | C9 | H5 | 118.8° | 116.9° |
| C10 | C15 | C14 | 120.4° | 120.1° |
| C10 | C15 | H7 | 119.8° | 120.0° |
| C15 | C14 | H2 | 119.6° | 120.0° |
| C14 | C15 | H7 | 119.8° | 119.9° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H8 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.4° |
| H19 | C20 | H21 | 109.5° | 109.4° |
| H20 | C20 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O3 | C6 | C5 | 7.7° | 0.1° |
| C17 | O3 | C6 | C1 | 171.7° | 180.0° |
| O3 | C17 | H11 | H12 | 120.0° | 120.0° |
| O3 | C17 | H11 | H13 | 120.0° | 120.0° |
| O3 | C17 | H12 | H13 | 120.0° | 120.0° |
| C19 | C18 | O4 | H14 | 120.0° | 120.0° |
| C19 | C18 | O4 | H15 | 120.0° | 120.1° |
| C19 | C18 | O4 | C12 | 167.7° | 180.0° |
| C19 | C18 | H14 | H15 | 120.1° | 120.1° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| O3 | C6 | C5 | C1 | 179.4° | 179.9° |
| O3 | C6 | C5 | C4 | 179.6° | 180.0° |
| O3 | C6 | C1 | O1 | 2.0° | 0.1° |
| O3 | C6 | C1 | C2 | 179.3° | 179.7° |
| O3 | C6 | C5 | H3 | 0.4° | 0.0° |
| C6 | O3 | C17 | H11 | 180.0° | 180.0° |
| C6 | O3 | C17 | H12 | 60.0° | 60.0° |
| C6 | O3 | C17 | H13 | 60.0° | 60.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | O1 | 178.5° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.2° |
| C6 | C5 | C4 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.5° | 0.3° |
| C5 | C4 | C3 | C7 | 178.6° | 179.7° |
| C6 | C1 | O1 | C2 | 178.5° | 179.8° |
| C6 | C1 | O1 | C11 | 150.5° | 179.3° |
| C6 | C1 | C2 | C3 | 0.8° | 0.6° |
| C6 | C1 | C2 | C8 | 180.0° | 180.0° |
| C1 | C6 | C5 | H3 | 179.8° | 179.9° |
| C18 | O4 | C12 | C11 | 91.2° | 90.0° |
| C18 | O4 | C12 | C13 | 101.1° | 90.0° |
| O4 | C18 | H14 | H15 | 120.1° | 120.0° |
| O4 | C18 | C19 | H16 | 180.0° | 179.9° |
| O4 | C18 | C19 | H17 | 60.0° | 60.0° |
| O4 | C18 | C19 | H18 | 60.0° | 60.0° |
| O4 | C12 | C11 | O1 | 5.2° | 0.0° |
| O4 | C12 | C11 | C13 | 167.7° | 180.0° |
| O4 | C12 | C11 | C10 | 170.8° | 179.9° |
| O4 | C12 | C13 | O5 | 23.6° | 0.0° |
| O4 | C12 | C13 | C14 | 178.4° | 180.0° |
| C12 | O4 | C18 | H14 | 72.4° | 60.0° |
| C12 | O4 | C18 | H15 | 47.7° | 59.9° |
| C4 | C3 | C2 | C1 | 0.9° | 0.7° |
| C4 | C3 | C2 | C7 | 179.3° | 180.0° |
| C4 | C3 | C2 | C8 | 179.6° | 179.8° |
| C4 | C3 | C7 | O2 | 0.1° | 0.1° |
| C4 | C3 | C7 | N1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 177.8° | 179.6° |
| O1 | C1 | C2 | C8 | 1.5° | 0.2° |
| C1 | O1 | C11 | C12 | 158.7° | 179.3° |
| C1 | O1 | C11 | C10 | 25.5° | 0.8° |
| C2 | C1 | O1 | C11 | 30.9° | 0.5° |
| C1 | C2 | C3 | C8 | 179.4° | 179.5° |
| C1 | C2 | C3 | C7 | 178.4° | 179.3° |
| C1 | C2 | C8 | N1 | 178.1° | 179.2° |
| C1 | C2 | C8 | C9 | 0.7° | 0.7° |
| O1 | C11 | C12 | C10 | 176.0° | 179.9° |
| O1 | C11 | C12 | C13 | 172.9° | 180.0° |
| O1 | C11 | C10 | C9 | 19.9° | 0.5° |
| O1 | C11 | C10 | C15 | 179.0° | 180.0° |
| C2 | C3 | C7 | O2 | 179.3° | 180.0° |
| C2 | C3 | C7 | N1 | 0.5° | 0.1° |
| C3 | C2 | C8 | N1 | 1.3° | 0.2° |
| C3 | C2 | C8 | C9 | 179.9° | 179.8° |
| C2 | C3 | C4 | H1 | 179.5° | 180.0° |
| C7 | C3 | C2 | C8 | 1.1° | 0.2° |
| C3 | C7 | O2 | N1 | 179.8° | 180.0° |
| C3 | C7 | N1 | C8 | 0.4° | 0.1° |
| C3 | C7 | N1 | C16 | 179.2° | 179.9° |
| C7 | C3 | C4 | H1 | 1.4° | 0.0° |
| C2 | C8 | N1 | C7 | 1.1° | 0.2° |
| C2 | C8 | N1 | C9 | 178.8° | 179.9° |
| C2 | C8 | N1 | C16 | 179.9° | 179.8° |
| C2 | C8 | C9 | C10 | 32.9° | 0.6° |
| C2 | C8 | C9 | H5 | 147.2° | 179.8° |
| C11 | C12 | C13 | O5 | 169.0° | 179.9° |
| C11 | C12 | C13 | C14 | 11.1° | 0.0° |
| C12 | C11 | C10 | C9 | 155.4° | 179.6° |
| C12 | C11 | C10 | C15 | 3.8° | 0.1° |
| C13 | C12 | C11 | C10 | 3.1° | 0.1° |
| C12 | C13 | O5 | C14 | 156.9° | 180.0° |
| C12 | C13 | O5 | C20 | 173.0° | 180.0° |
| C12 | C13 | C14 | C15 | 12.2° | 0.0° |
| C12 | C13 | C14 | H2 | 167.8° | 180.0° |
| C11 | C10 | C9 | C8 | 52.3° | 0.4° |
| C11 | C10 | C9 | C15 | 158.6° | 179.5° |
| C11 | C10 | C15 | C14 | 2.5° | 0.1° |
| C11 | C10 | C9 | H5 | 127.7° | 179.7° |
| C11 | C10 | C15 | H7 | 177.5° | 180.0° |
| O2 | C7 | N1 | C8 | 179.8° | 179.9° |
| O2 | C7 | N1 | C16 | 1.1° | 0.1° |
| C7 | N1 | C8 | C16 | 178.8° | 180.0° |
| C7 | N1 | C8 | C9 | 179.8° | 179.9° |
| C7 | N1 | C16 | H8 | 180.0° | 0.0° |
| C7 | N1 | C16 | H9 | 60.0° | 120.0° |
| C7 | N1 | C16 | H10 | 60.0° | 119.9° |
| O5 | C13 | C14 | C15 | 168.7° | 180.0° |
| O5 | C13 | C14 | H2 | 11.3° | 0.0° |
| C13 | O5 | C20 | H19 | 180.0° | 60.0° |
| C13 | O5 | C20 | H20 | 60.0° | 60.0° |
| C13 | O5 | C20 | H21 | 60.0° | 180.0° |
| C20 | O5 | C13 | C14 | 16.1° | 0.0° |
| O5 | C20 | H19 | H20 | 120.0° | 120.0° |
| O5 | C20 | H19 | H21 | 120.0° | 120.0° |
| O5 | C20 | H20 | H21 | 120.0° | 120.1° |
| C13 | C14 | C15 | C10 | 5.5° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H7 | 174.5° | 179.9° |
| N1 | C8 | C9 | C10 | 148.6° | 179.3° |
| N1 | C8 | C9 | H5 | 31.4° | 0.1° |
| C8 | N1 | C16 | H8 | 1.3° | 180.0° |
| C8 | N1 | C16 | H9 | 118.7° | 60.0° |
| C8 | N1 | C16 | H10 | 121.3° | 60.0° |
| C9 | C8 | N1 | C16 | 1.4° | 0.2° |
| C8 | C9 | C10 | H5 | 180.0° | 179.2° |
| C8 | C9 | C10 | C15 | 149.0° | 179.9° |
| N1 | C16 | H8 | H9 | 120.0° | 120.1° |
| N1 | C16 | H8 | H10 | 120.0° | 120.0° |
| N1 | C16 | H9 | H10 | 120.0° | 120.0° |
| C9 | C10 | C15 | C14 | 157.5° | 179.6° |
| C9 | C10 | C15 | H7 | 22.5° | 0.5° |
| C10 | C15 | C14 | H7 | 180.0° | 179.9° |
| C10 | C15 | C14 | H2 | 174.5° | 180.0° |
| C15 | C10 | C9 | H5 | 31.0° | 0.9° |
| H1 | C4 | C5 | H3 | 0.0° | 0.3° |
| H2 | C14 | C15 | H7 | 5.5° | 0.1° |
| H8 | C16 | H9 | H10 | 120.0° | 119.9° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C18 | C19 | H16 | 60.1° | 60.0° |
| H14 | C18 | C19 | H17 | 59.9° | 59.9° |
| H14 | C18 | C19 | H18 | 179.9° | 180.0° |
| H15 | C18 | C19 | H16 | 60.0° | 60.0° |
| H15 | C18 | C19 | H17 | 180.0° | 180.0° |
| H15 | C18 | C19 | H18 | 60.0° | 60.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
| H19 | C20 | H20 | H21 | 120.0° | 119.9° |
