REV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C02 | sing | 1.36Å | 1.39Å | |
| O15 | C16 | sing | 1.43Å | 1.39Å | |
| O15 | C01 | sing | 1.36Å | 1.42Å | |
| C02 | C01 | doub | 1.39Å | 1.44Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.38Å | |
| C06 | O13 | sing | 1.36Å | 1.41Å | |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.48Å | |
| C04 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C19 | sing | 1.51Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C05 | O18 | sing | 1.36Å | 1.39Å | |
| C09 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C08 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| O17 | H13 | sing | 0.97Å | 0.95Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C02 | C01 | 116.9° | 120.0° |
| O17 | C02 | C03 | 121.4° | 120.0° |
| C02 | O17 | H13 | 109.5° | 114.0° |
| C16 | O15 | C01 | 120.2° | 117.0° |
| O15 | C16 | H10 | 109.5° | 109.5° |
| O15 | C16 | H11 | 109.4° | 109.5° |
| O15 | C16 | H12 | 109.5° | 109.5° |
| O15 | C01 | C02 | 120.3° | 120.1° |
| O15 | C01 | C06 | 119.2° | 120.1° |
| C01 | C02 | C03 | 121.7° | 120.0° |
| C02 | C01 | C06 | 120.5° | 119.9° |
| C02 | C03 | C04 | 116.2° | 120.1° |
| C02 | C03 | H1 | 121.9° | 120.0° |
| C01 | C06 | O13 | 120.4° | 120.0° |
| C01 | C06 | C05 | 119.5° | 119.9° |
| C03 | C04 | C05 | 121.7° | 120.1° |
| C03 | C04 | C19 | 125.4° | 119.9° |
| C04 | C03 | H1 | 121.9° | 119.9° |
| C14 | O13 | C06 | 120.5° | 117.1° |
| O13 | C14 | H7 | 109.5° | 109.4° |
| O13 | C14 | H8 | 109.4° | 109.4° |
| O13 | C14 | H9 | 109.5° | 109.5° |
| O13 | C06 | C05 | 120.1° | 120.1° |
| C06 | C05 | C04 | 120.4° | 120.0° |
| C06 | C05 | O18 | 120.0° | 120.0° |
| C21 | C20 | C19 | 117.8° | 109.5° |
| C21 | C20 | H16 | 107.4° | 109.5° |
| C21 | C20 | H17 | 107.3° | 109.4° |
| C20 | C21 | H18 | 109.5° | 109.5° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H20 | 109.5° | 109.4° |
| C05 | C04 | C19 | 112.9° | 120.0° |
| C04 | C05 | O18 | 119.6° | 120.0° |
| C04 | C19 | C20 | 113.1° | 109.5° |
| C04 | C19 | C08 | 113.6° | 109.5° |
| C04 | C19 | H15 | 106.4° | 109.5° |
| C20 | C19 | C08 | 111.0° | 109.5° |
| C20 | C19 | H15 | 106.1° | 109.5° |
| C19 | C20 | H16 | 107.4° | 109.5° |
| C19 | C20 | H17 | 107.4° | 109.5° |
| C05 | O18 | H14 | 109.5° | 114.0° |
| C10 | C09 | C08 | 119.1° | 120.0° |
| C09 | C10 | C11 | 120.3° | 119.9° |
| C10 | C09 | H3 | 120.5° | 120.0° |
| C09 | C10 | H4 | 119.9° | 120.1° |
| C09 | C08 | C19 | 119.2° | 120.0° |
| C09 | C08 | C07 | 120.9° | 120.0° |
| C08 | C09 | H3 | 120.4° | 120.0° |
| C19 | C08 | C07 | 119.8° | 120.0° |
| C08 | C19 | H15 | 105.9° | 109.4° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H4 | 119.9° | 120.0° |
| C10 | C11 | H5 | 119.9° | 120.0° |
| C08 | C07 | C12 | 119.9° | 120.0° |
| C08 | C07 | H2 | 120.1° | 120.0° |
| C11 | C12 | C07 | 119.6° | 120.0° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C11 | C12 | H6 | 120.2° | 120.1° |
| C12 | C07 | H2 | 120.0° | 119.9° |
| C07 | C12 | H6 | 120.2° | 120.0° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C02 | C01 | O15 | 0.0° | 0.2° |
| O17 | C02 | C01 | C03 | 179.5° | 180.0° |
| O17 | C02 | C01 | C06 | 179.7° | 180.0° |
| O17 | C02 | C03 | C04 | 179.5° | 180.0° |
| O17 | C02 | C03 | H1 | 0.5° | 0.0° |
| C16 | O15 | C01 | C02 | 107.2° | 89.8° |
| C16 | O15 | C01 | C06 | 73.1° | 90.0° |
| O15 | C16 | H10 | H11 | 120.0° | 120.0° |
| O15 | C16 | H10 | H12 | 120.0° | 120.1° |
| O15 | C16 | H11 | H12 | 120.0° | 120.1° |
| O15 | C01 | C02 | C06 | 179.7° | 179.8° |
| O15 | C01 | C02 | C03 | 179.5° | 179.7° |
| O15 | C01 | C06 | O13 | 0.5° | 0.3° |
| O15 | C01 | C06 | C05 | 179.9° | 179.8° |
| C01 | O15 | C16 | H10 | 180.0° | 60.0° |
| C01 | O15 | C16 | H11 | 60.0° | 60.0° |
| C01 | O15 | C16 | H12 | 60.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.0° | 0.1° |
| C02 | C01 | C06 | O13 | 179.8° | 179.9° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C01 | C02 | C03 | H1 | 179.0° | 180.0° |
| C01 | C02 | O17 | H13 | 180.0° | 90.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.0° | 0.0° |
| C02 | C03 | C04 | C19 | 178.8° | 179.9° |
| C03 | C02 | O17 | H13 | 0.5° | 90.0° |
| C01 | C06 | O13 | C14 | 71.2° | 90.0° |
| C01 | C06 | O13 | C05 | 179.4° | 179.9° |
| C01 | C06 | C05 | C04 | 0.4° | 0.0° |
| C01 | C06 | C05 | O18 | 179.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.0° |
| C03 | C04 | C05 | C19 | 179.9° | 180.0° |
| C03 | C04 | C19 | C20 | 90.9° | 54.0° |
| C03 | C04 | C05 | O18 | 179.9° | 180.0° |
| C03 | C04 | C19 | C08 | 36.9° | 66.1° |
| C03 | C04 | C19 | H15 | 153.0° | 174.0° |
| C14 | O13 | C06 | C05 | 109.4° | 89.9° |
| O13 | C14 | H7 | H8 | 120.0° | 119.9° |
| O13 | C14 | H7 | H9 | 120.0° | 120.0° |
| O13 | C14 | H8 | H9 | 120.0° | 120.1° |
| O13 | C06 | C05 | C04 | 179.8° | 180.0° |
| O13 | C06 | C05 | O18 | 0.9° | 0.1° |
| C06 | O13 | C14 | H7 | 180.0° | 60.0° |
| C06 | O13 | C14 | H8 | 60.0° | 59.9° |
| C06 | O13 | C14 | H9 | 60.0° | 180.0° |
| C06 | C05 | C04 | O18 | 179.4° | 180.0° |
| C06 | C05 | C04 | C19 | 179.2° | 180.0° |
| C06 | C05 | O18 | H14 | 180.0° | 89.9° |
| C21 | C20 | C19 | C04 | 51.9° | 175.0° |
| C21 | C20 | C19 | H16 | 121.2° | 120.0° |
| C21 | C20 | C19 | H17 | 121.2° | 120.0° |
| C21 | C20 | C19 | C08 | 179.0° | 64.9° |
| C21 | C20 | C19 | H15 | 64.4° | 55.0° |
| C21 | C20 | H16 | H17 | 116.2° | 119.9° |
| C20 | C21 | H18 | H19 | 120.0° | 120.0° |
| C20 | C21 | H18 | H20 | 120.0° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C05 | C04 | C19 | C20 | 89.0° | 126.0° |
| C05 | C04 | C19 | C08 | 143.3° | 114.0° |
| C05 | C04 | C03 | H1 | 179.0° | 180.0° |
| C04 | C05 | O18 | H14 | 0.6° | 90.0° |
| C05 | C04 | C19 | H15 | 27.1° | 6.0° |
| C04 | C19 | C20 | C08 | 129.1° | 120.0° |
| C04 | C19 | C20 | H15 | 116.3° | 120.0° |
| C19 | C04 | C05 | O18 | 0.2° | 0.0° |
| C04 | C19 | C08 | C09 | 107.7° | 67.6° |
| C04 | C19 | C08 | H15 | 116.4° | 120.0° |
| C04 | C19 | C08 | C07 | 71.9° | 112.4° |
| C19 | C04 | C03 | H1 | 1.2° | 0.0° |
| C04 | C19 | C20 | H16 | 173.1° | 55.0° |
| C04 | C19 | C20 | H17 | 69.3° | 65.0° |
| C20 | C19 | C08 | C09 | 21.1° | 52.4° |
| C20 | C19 | C08 | H15 | 114.8° | 120.0° |
| C20 | C19 | C08 | C07 | 159.3° | 127.6° |
| C19 | C20 | H16 | H17 | 116.3° | 120.0° |
| C19 | C20 | C21 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H19 | 60.0° | 59.9° |
| C19 | C20 | C21 | H20 | 60.0° | 60.0° |
| C10 | C09 | C08 | H3 | 180.0° | 180.0° |
| C10 | C09 | C08 | C19 | 179.5° | 180.0° |
| C09 | C10 | C11 | H4 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | H5 | 179.5° | 179.9° |
| C09 | C08 | C19 | C07 | 179.6° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C08 | C07 | C12 | 0.1° | 0.1° |
| C09 | C08 | C07 | H2 | 179.9° | 179.7° |
| C08 | C09 | C10 | H4 | 179.6° | 179.9° |
| C09 | C08 | C19 | H15 | 135.9° | 172.4° |
| C19 | C08 | C07 | C12 | 179.8° | 179.9° |
| C19 | C08 | C07 | H2 | 0.2° | 0.3° |
| C19 | C08 | C09 | H3 | 0.5° | 0.1° |
| C08 | C19 | C20 | H16 | 57.8° | 175.0° |
| C08 | C19 | C20 | H17 | 59.8° | 55.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.1° |
| C11 | C10 | C09 | H3 | 179.6° | 180.0° |
| C10 | C11 | C12 | H6 | 179.8° | 179.8° |
| C08 | C07 | C12 | C11 | 0.1° | 0.1° |
| C08 | C07 | C12 | H2 | 180.0° | 179.6° |
| C07 | C08 | C09 | H3 | 179.9° | 180.0° |
| C08 | C07 | C12 | H6 | 179.9° | 179.7° |
| C07 | C08 | C19 | H15 | 44.5° | 7.6° |
| C11 | C12 | C07 | H6 | 180.0° | 179.8° |
| C11 | C12 | C07 | H2 | 179.9° | 179.7° |
| C12 | C11 | C10 | H4 | 179.5° | 180.0° |
| C07 | C12 | C11 | H5 | 179.7° | 179.9° |
| H2 | C07 | C12 | H6 | 0.1° | 0.1° |
| H3 | C09 | C10 | H4 | 0.4° | 0.1° |
| H4 | C10 | C11 | H5 | 0.5° | 0.0° |
| H5 | C11 | C12 | H6 | 0.2° | 0.3° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H10 | C16 | H11 | H12 | 120.0° | 119.9° |
| H15 | C19 | C20 | H16 | 56.8° | 65.0° |
| H15 | C19 | C20 | H17 | 174.4° | 175.0° |
| H16 | C20 | C21 | H18 | 58.8° | 60.0° |
| H16 | C20 | C21 | H19 | 61.2° | 180.0° |
| H16 | C20 | C21 | H20 | 178.8° | 60.1° |
| H17 | C20 | C21 | H18 | 58.8° | 60.0° |
| H17 | C20 | C21 | H19 | 178.8° | 60.0° |
| H17 | C20 | C21 | H20 | 61.2° | 180.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
