31J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C03 | O02 | sing | 1.43Å | 1.42Å | |
| C04 | O05 | sing | 1.43Å | 1.43Å | |
| C01 | O02 | sing | 1.43Å | 1.43Å | |
| C06 | O05 | sing | 1.43Å | 1.44Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| O24 | C23 | doub | 1.22Å | 1.24Å | |
| C08 | C23 | sing | 1.41Å | 1.48Å | |
| C08 | C09 | doub | 1.36Å | 1.47Å | |
| C23 | O22 | sing | 1.34Å | 1.37Å | |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | C11 | sing | 1.46Å | 1.48Å | |
| O22 | C21 | sing | 1.35Å | 1.37Å | |
| C11 | C21 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| C16 | O17 | sing | 1.36Å | 1.36Å | |
| C15 | O14 | sing | 1.43Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | O02 | 109.9° | 109.5° |
| C03 | C04 | O05 | 113.3° | 109.5° |
| C04 | C03 | H4 | 109.4° | 109.4° |
| C04 | C03 | H5 | 109.4° | 109.4° |
| C03 | C04 | H6 | 108.5° | 109.5° |
| C03 | C04 | H7 | 108.5° | 109.4° |
| C03 | O02 | C01 | 113.9° | 114.0° |
| O02 | C03 | H4 | 109.3° | 109.5° |
| O02 | C03 | H5 | 109.3° | 109.5° |
| C04 | O05 | C06 | 109.2° | 114.0° |
| O05 | C04 | H6 | 108.5° | 109.5° |
| O05 | C04 | H7 | 108.5° | 109.4° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O05 | C06 | C07 | 114.5° | 109.5° |
| O05 | C06 | H8 | 108.2° | 109.5° |
| O05 | C06 | H9 | 108.2° | 109.4° |
| C06 | C07 | C08 | 109.6° | 109.4° |
| C07 | C06 | H8 | 108.2° | 109.5° |
| C07 | C06 | H9 | 108.2° | 109.5° |
| C06 | C07 | H10 | 109.4° | 109.5° |
| C06 | C07 | H11 | 109.4° | 109.5° |
| C07 | C08 | C23 | 123.2° | 120.1° |
| C07 | C08 | C09 | 119.2° | 120.1° |
| C08 | C07 | H10 | 109.4° | 109.5° |
| C08 | C07 | H11 | 109.4° | 109.5° |
| O24 | C23 | C08 | 119.4° | 119.1° |
| O24 | C23 | O22 | 119.7° | 119.1° |
| C23 | C08 | C09 | 117.6° | 119.8° |
| C08 | C23 | O22 | 120.8° | 121.7° |
| C08 | C09 | C10 | 120.4° | 120.9° |
| C08 | C09 | C11 | 117.5° | 118.2° |
| C23 | O22 | C21 | 122.1° | 121.5° |
| C10 | C09 | C11 | 122.1° | 120.9° |
| C09 | C10 | H12 | 109.5° | 109.4° |
| C09 | C10 | H13 | 109.5° | 109.5° |
| C09 | C10 | H14 | 109.5° | 109.4° |
| C09 | C11 | C21 | 120.1° | 119.0° |
| C09 | C11 | C12 | 119.0° | 121.0° |
| O22 | C21 | C11 | 121.8° | 119.8° |
| O22 | C21 | C18 | 119.3° | 120.6° |
| C21 | C11 | C12 | 120.9° | 120.0° |
| C11 | C21 | C18 | 118.9° | 119.6° |
| C11 | C12 | C13 | 119.7° | 119.7° |
| C11 | C12 | H15 | 120.2° | 120.1° |
| C21 | C18 | C19 | 122.2° | 120.0° |
| C21 | C18 | C16 | 120.5° | 120.0° |
| C12 | C13 | C16 | 119.7° | 120.2° |
| C12 | C13 | O14 | 118.3° | 119.9° |
| C13 | C12 | H15 | 120.2° | 120.2° |
| C19 | C18 | C16 | 117.3° | 120.0° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C16 | C13 | 120.3° | 120.5° |
| C18 | C16 | O17 | 117.8° | 119.8° |
| C16 | C13 | O14 | 121.9° | 119.9° |
| C13 | C16 | O17 | 121.9° | 119.7° |
| C13 | O14 | C15 | 119.5° | 117.0° |
| C16 | O17 | H19 | 109.5° | 114.1° |
| O14 | C15 | H16 | 109.5° | 109.5° |
| O14 | C15 | H17 | 109.5° | 109.4° |
| O14 | C15 | H18 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.4° | 109.4° |
| H16 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
| H20 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | O02 | H4 | 120.1° | 120.0° |
| C04 | C03 | O02 | H5 | 120.1° | 120.0° |
| C03 | C04 | O05 | H6 | 120.6° | 120.0° |
| C03 | C04 | O05 | H7 | 120.6° | 119.9° |
| C04 | C03 | O02 | C01 | 147.5° | 180.0° |
| C03 | C04 | O05 | C06 | 173.3° | 180.0° |
| C04 | C03 | H4 | H5 | 119.8° | 119.9° |
| C03 | C04 | H6 | H7 | 118.3° | 120.0° |
| O02 | C03 | C04 | O05 | 98.1° | 65.0° |
| C03 | O02 | C01 | H1 | 180.0° | 59.9° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | H4 | H5 | 119.8° | 120.1° |
| O02 | C03 | C04 | H6 | 141.3° | 175.0° |
| O02 | C03 | C04 | H7 | 22.5° | 54.9° |
| C04 | O05 | C06 | C07 | 161.4° | 180.0° |
| O05 | C04 | C03 | H4 | 141.8° | 55.1° |
| O05 | C04 | C03 | H5 | 21.9° | 175.0° |
| O05 | C04 | H6 | H7 | 118.2° | 120.0° |
| C04 | O05 | C06 | H8 | 77.9° | 59.9° |
| C04 | O05 | C06 | H9 | 40.7° | 60.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.1° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 119.9° | 120.0° |
| C01 | O02 | C03 | H4 | 27.4° | 60.0° |
| C01 | O02 | C03 | H5 | 92.4° | 60.0° |
| O05 | C06 | C07 | H8 | 120.7° | 120.0° |
| O05 | C06 | C07 | H9 | 120.7° | 120.0° |
| O05 | C06 | C07 | C08 | 73.7° | 180.0° |
| C06 | O05 | C04 | H6 | 52.7° | 60.0° |
| C06 | O05 | C04 | H7 | 66.1° | 60.1° |
| O05 | C06 | H8 | H9 | 117.8° | 119.9° |
| O05 | C06 | C07 | H10 | 46.4° | 60.0° |
| O05 | C06 | C07 | H11 | 166.3° | 60.1° |
| C06 | C07 | C08 | H10 | 120.0° | 120.0° |
| C06 | C07 | C08 | H11 | 120.0° | 120.0° |
| C06 | C07 | C08 | C23 | 74.2° | 86.2° |
| C06 | C07 | C08 | C09 | 104.8° | 93.5° |
| C07 | C06 | H8 | H9 | 117.7° | 120.1° |
| C06 | C07 | H10 | H11 | 119.9° | 120.0° |
| C07 | C08 | C23 | O24 | 1.0° | 0.1° |
| C07 | C08 | C23 | C09 | 179.0° | 179.8° |
| C07 | C08 | C23 | O22 | 179.3° | 180.0° |
| C07 | C08 | C09 | C10 | 0.5° | 0.0° |
| C07 | C08 | C09 | C11 | 179.4° | 180.0° |
| C08 | C07 | C06 | H8 | 165.6° | 60.0° |
| C08 | C07 | C06 | H9 | 47.1° | 60.0° |
| C08 | C07 | H10 | H11 | 119.9° | 120.0° |
| O24 | C23 | C08 | O22 | 179.8° | 180.0° |
| O24 | C23 | C08 | C09 | 179.9° | 179.7° |
| O24 | C23 | O22 | C21 | 179.8° | 180.0° |
| C23 | C08 | C09 | C10 | 179.5° | 179.8° |
| C23 | C08 | C09 | C11 | 0.4° | 0.2° |
| C08 | C23 | O22 | C21 | 0.0° | 0.0° |
| C23 | C08 | C07 | H10 | 165.8° | 33.8° |
| C23 | C08 | C07 | H11 | 45.8° | 153.8° |
| C09 | C08 | C23 | O22 | 0.3° | 0.2° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C11 | C21 | 0.3° | 0.1° |
| C08 | C09 | C11 | C12 | 179.7° | 180.0° |
| C09 | C08 | C07 | H10 | 15.2° | 146.5° |
| C09 | C08 | C07 | H11 | 135.2° | 26.5° |
| C08 | C09 | C10 | H12 | 180.0° | 5.3° |
| C08 | C09 | C10 | H13 | 60.0° | 125.3° |
| C08 | C09 | C10 | H14 | 60.0° | 114.7° |
| C23 | O22 | C21 | C11 | 0.1° | 0.3° |
| C23 | O22 | C21 | C18 | 180.0° | 180.0° |
| C10 | C09 | C11 | C21 | 179.6° | 180.0° |
| C10 | C09 | C11 | C12 | 0.4° | 0.0° |
| C09 | C10 | H12 | H13 | 120.0° | 120.0° |
| C09 | C10 | H12 | H14 | 120.0° | 119.9° |
| C09 | C10 | H13 | H14 | 120.0° | 120.0° |
| C09 | C11 | C21 | O22 | 0.0° | 0.3° |
| C09 | C11 | C21 | C12 | 180.0° | 180.0° |
| C09 | C11 | C21 | C18 | 179.8° | 180.0° |
| C09 | C11 | C12 | C13 | 179.9° | 179.9° |
| C11 | C09 | C10 | H12 | 0.1° | 174.7° |
| C11 | C09 | C10 | H13 | 119.9° | 54.7° |
| C11 | C09 | C10 | H14 | 120.1° | 65.4° |
| C09 | C11 | C12 | H15 | 0.1° | 0.1° |
| O22 | C21 | C11 | C18 | 179.8° | 179.7° |
| O22 | C21 | C11 | C12 | 180.0° | 179.8° |
| O22 | C21 | C18 | C19 | 0.7° | 0.3° |
| O22 | C21 | C18 | C16 | 179.9° | 179.7° |
| C21 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C21 | C18 | C19 | 179.4° | 180.0° |
| C11 | C21 | C18 | C16 | 0.1° | 0.0° |
| C21 | C11 | C12 | H15 | 179.9° | 180.0° |
| C12 | C11 | C21 | C18 | 0.2° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 0.1° | 0.1° |
| C11 | C12 | C13 | O14 | 179.9° | 180.0° |
| C21 | C18 | C19 | C16 | 179.4° | 180.0° |
| C21 | C18 | C16 | C13 | 0.1° | 0.0° |
| C21 | C18 | C16 | O17 | 179.8° | 179.9° |
| C21 | C18 | C19 | H20 | 90.3° | 90.0° |
| C21 | C18 | C19 | H21 | 149.6° | 150.0° |
| C21 | C18 | C19 | H22 | 29.7° | 30.0° |
| C12 | C13 | C16 | C18 | 0.2° | 0.1° |
| C12 | C13 | C16 | O14 | 179.9° | 179.9° |
| C12 | C13 | C16 | O17 | 179.9° | 180.0° |
| C12 | C13 | O14 | C15 | 15.7° | 0.1° |
| C19 | C18 | C16 | C13 | 179.3° | 180.0° |
| C19 | C18 | C16 | O17 | 0.4° | 0.1° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H22 | 120.0° | 120.1° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C18 | C16 | C13 | O17 | 179.7° | 179.9° |
| C18 | C16 | C13 | O14 | 179.8° | 180.0° |
| C18 | C16 | O17 | H19 | 180.0° | 90.0° |
| C16 | C18 | C19 | H20 | 90.3° | 90.0° |
| C16 | C18 | C19 | H21 | 29.8° | 29.9° |
| C16 | C18 | C19 | H22 | 149.7° | 150.0° |
| C16 | C13 | O14 | C15 | 164.3° | 180.0° |
| C16 | C13 | C12 | H15 | 179.9° | 180.0° |
| C13 | C16 | O17 | H19 | 0.3° | 89.9° |
| O14 | C13 | C16 | O17 | 0.1° | 0.1° |
| O14 | C13 | C12 | H15 | 0.1° | 0.1° |
| C13 | O14 | C15 | H16 | 180.0° | 180.0° |
| C13 | O14 | C15 | H17 | 60.0° | 60.1° |
| C13 | O14 | C15 | H18 | 60.0° | 60.0° |
| O14 | C15 | H16 | H17 | 120.0° | 120.0° |
| O14 | C15 | H16 | H18 | 120.0° | 120.1° |
| O14 | C15 | H17 | H18 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | C04 | H6 | 21.3° | 65.0° |
| H4 | C03 | C04 | H7 | 97.6° | 175.0° |
| H5 | C03 | C04 | H6 | 98.6° | 55.0° |
| H5 | C03 | C04 | H7 | 142.5° | 65.0° |
| H8 | C06 | C07 | H10 | 74.4° | 180.0° |
| H8 | C06 | C07 | H11 | 45.6° | 60.0° |
| H9 | C06 | C07 | H10 | 167.1° | 60.0° |
| H9 | C06 | C07 | H11 | 72.9° | 180.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H16 | C15 | H17 | H18 | 120.0° | 119.9° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
