E3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.43Å | 1.30Å | |
| C12 | C16 | doub | 1.36Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.43Å | |
| C11 | C14 | sing | 1.42Å | 1.42Å | |
| C11 | C07 | doub | 1.38Å | 1.60Å | |
| C10 | C08 | sing | 1.53Å | 1.60Å | |
| C10 | O09 | sing | 1.43Å | 1.35Å | |
| C16 | C17 | sing | 1.42Å | 1.37Å | |
| C15 | C17 | sing | 1.41Å | 1.36Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | |
| C15 | O19 | sing | 1.36Å | 1.41Å | |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| C13 | C08 | sing | 1.54Å | 1.47Å | |
| C01 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C03 | doub | 1.42Å | 1.46Å | Aromatic |
| C01 | C07 | sing | 1.41Å | 1.43Å | |
| C02 | C04 | doub | 1.37Å | 1.41Å | Aromatic |
| C03 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O09 | sing | 1.35Å | 1.54Å | |
| C04 | C06 | sing | 1.39Å | 1.45Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C05 | O21 | sing | 1.36Å | 1.41Å | |
| C06 | O22 | sing | 1.36Å | 1.41Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | O20 | sing | 1.43Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å | |
| O20 | H12 | sing | 0.97Å | 0.95Å | |
| O21 | H13 | sing | 0.97Å | 0.95Å | |
| O22 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C16 | 119.5° | 122.0° |
| C11 | C12 | C13 | 119.5° | 108.3° |
| C12 | C11 | C14 | 121.0° | 120.3° |
| C12 | C11 | C07 | 100.2° | 111.0° |
| C16 | C12 | C13 | 121.0° | 129.7° |
| C12 | C16 | C17 | 119.8° | 117.2° |
| C12 | C16 | H3 | 120.1° | 121.4° |
| C12 | C13 | C08 | 104.7° | 103.0° |
| C12 | C13 | H6 | 110.6° | 110.7° |
| C12 | C13 | H7 | 110.6° | 110.7° |
| C14 | C11 | C07 | 138.8° | 128.7° |
| C11 | C14 | C15 | 119.3° | 117.2° |
| C11 | C14 | H5 | 120.4° | 121.4° |
| C11 | C07 | C01 | 131.6° | 131.5° |
| C11 | C07 | C08 | 106.0° | 108.2° |
| C08 | C10 | O09 | 113.6° | 108.4° |
| C10 | C08 | C13 | 116.8° | 111.5° |
| C10 | C08 | C07 | 108.4° | 105.9° |
| C10 | C08 | O20 | 102.1° | 111.6° |
| C08 | C10 | H1 | 108.4° | 109.7° |
| C08 | C10 | H2 | 108.4° | 109.6° |
| C10 | O09 | C03 | 117.7° | 119.5° |
| O09 | C10 | H1 | 108.4° | 109.7° |
| O09 | C10 | H2 | 108.4° | 109.6° |
| C16 | C17 | C15 | 120.3° | 121.3° |
| C16 | C17 | O18 | 119.9° | 119.4° |
| C17 | C16 | H3 | 120.1° | 121.4° |
| C17 | C15 | C14 | 120.1° | 121.8° |
| C17 | C15 | O19 | 119.9° | 119.1° |
| C15 | C17 | O18 | 119.8° | 119.3° |
| C14 | C15 | O19 | 120.0° | 119.0° |
| C15 | C14 | H5 | 120.3° | 121.4° |
| C15 | O19 | H11 | 109.5° | 114.0° |
| C13 | C08 | C07 | 101.5° | 103.0° |
| C13 | C08 | O20 | 75.3° | 111.7° |
| C08 | C13 | H6 | 110.7° | 110.7° |
| C08 | C13 | H7 | 110.6° | 110.7° |
| C02 | C01 | C03 | 121.1° | 120.4° |
| C02 | C01 | C07 | 122.7° | 122.4° |
| C01 | C02 | C04 | 119.2° | 119.8° |
| C01 | C02 | H8 | 120.4° | 120.1° |
| C03 | C01 | C07 | 116.2° | 117.2° |
| C01 | C03 | C05 | 119.2° | 118.8° |
| C01 | C03 | O09 | 121.4° | 120.7° |
| C01 | C07 | C08 | 120.0° | 120.2° |
| C02 | C04 | C06 | 120.1° | 120.3° |
| C04 | C02 | H8 | 120.4° | 120.1° |
| C02 | C04 | H9 | 120.0° | 119.8° |
| C05 | C03 | O09 | 119.4° | 120.5° |
| C03 | C05 | C06 | 120.0° | 119.9° |
| C03 | C05 | O21 | 120.0° | 120.0° |
| C04 | C06 | C05 | 120.4° | 120.8° |
| C04 | C06 | O22 | 119.8° | 119.7° |
| C06 | C04 | H9 | 120.0° | 119.9° |
| C06 | C05 | O21 | 120.0° | 120.1° |
| C05 | C06 | O22 | 119.8° | 119.6° |
| C05 | O21 | H13 | 109.5° | 114.0° |
| C06 | O22 | H14 | 109.5° | 114.0° |
| C07 | C08 | O20 | 146.7° | 112.7° |
| C08 | O20 | H12 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.8° |
| H6 | C13 | H7 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C16 | C13 | 179.9° | 178.2° |
| C12 | C11 | C14 | C07 | 179.5° | 178.2° |
| C11 | C12 | C16 | C17 | 0.1° | 1.7° |
| C12 | C11 | C14 | C15 | 0.1° | 3.3° |
| C11 | C12 | C13 | C08 | 17.7° | 20.4° |
| C12 | C11 | C07 | C01 | 179.5° | 170.8° |
| C12 | C11 | C07 | C08 | 17.7° | 9.8° |
| C11 | C12 | C16 | H3 | 179.8° | 178.3° |
| C12 | C11 | C14 | H5 | 179.9° | 176.7° |
| C11 | C12 | C13 | H6 | 101.6° | 97.9° |
| C11 | C12 | C13 | H7 | 136.9° | 138.8° |
| C16 | C12 | C11 | C14 | 0.2° | 4.2° |
| C16 | C12 | C11 | C07 | 179.8° | 174.4° |
| C12 | C16 | C17 | H3 | 180.0° | 180.0° |
| C12 | C16 | C17 | C15 | 0.1° | 1.4° |
| C12 | C16 | C17 | O18 | 180.0° | 178.6° |
| C16 | C12 | C13 | C08 | 162.2° | 161.2° |
| C16 | C12 | C13 | H6 | 78.5° | 80.5° |
| C16 | C12 | C13 | H7 | 43.0° | 42.8° |
| C13 | C12 | C11 | C14 | 180.0° | 174.4° |
| C13 | C12 | C11 | C07 | 0.3° | 7.1° |
| C12 | C13 | C08 | C10 | 144.1° | 138.0° |
| C13 | C12 | C16 | C17 | 180.0° | 176.5° |
| C12 | C13 | C08 | H6 | 119.2° | 118.4° |
| C12 | C13 | C08 | H7 | 119.2° | 118.3° |
| C12 | C13 | C08 | C07 | 26.4° | 24.9° |
| C12 | C13 | C08 | O20 | 119.5° | 96.3° |
| C13 | C12 | C16 | H3 | 0.0° | 3.5° |
| C12 | C13 | H6 | H7 | 122.2° | 123.2° |
| C11 | C14 | C15 | C17 | 0.1° | 0.2° |
| C11 | C14 | C15 | H5 | 180.0° | 179.9° |
| C11 | C14 | C15 | O19 | 179.9° | 179.8° |
| C14 | C11 | C07 | C01 | 1.0° | 10.9° |
| C14 | C11 | C07 | C08 | 162.8° | 168.5° |
| C11 | C07 | C08 | C10 | 150.8° | 139.2° |
| C07 | C11 | C14 | C15 | 179.6° | 175.0° |
| C11 | C07 | C08 | C13 | 27.3° | 22.1° |
| C11 | C07 | C01 | C02 | 1.0° | 12.7° |
| C11 | C07 | C01 | C03 | 179.8° | 165.7° |
| C11 | C07 | C01 | C08 | 159.7° | 179.3° |
| C11 | C07 | C08 | O20 | 53.3° | 98.4° |
| C07 | C11 | C14 | H5 | 0.4° | 5.1° |
| C08 | C10 | O09 | H1 | 120.6° | 119.8° |
| C08 | C10 | O09 | H2 | 120.6° | 119.6° |
| C10 | C08 | C13 | C07 | 117.7° | 113.2° |
| C10 | C08 | C13 | O20 | 96.4° | 125.7° |
| C10 | C08 | C07 | C01 | 44.8° | 41.3° |
| C08 | C10 | O09 | C03 | 38.8° | 52.7° |
| C10 | C08 | C07 | O20 | 155.9° | 122.3° |
| C08 | C10 | H1 | H2 | 118.1° | 120.5° |
| C10 | C08 | C13 | H6 | 24.9° | 19.7° |
| C10 | C08 | C13 | H7 | 96.7° | 103.6° |
| C10 | C08 | O20 | H12 | 180.0° | 59.4° |
| O09 | C10 | C08 | C13 | 168.0° | 167.8° |
| C10 | O09 | C03 | C01 | 12.0° | 24.9° |
| C10 | O09 | C03 | C05 | 168.4° | 155.9° |
| O09 | C10 | C08 | C07 | 54.2° | 56.5° |
| O09 | C10 | C08 | O20 | 112.6° | 66.5° |
| O09 | C10 | H1 | H2 | 118.1° | 120.5° |
| C16 | C17 | C15 | O18 | 180.0° | 180.0° |
| C16 | C17 | C15 | C14 | 0.0° | 2.2° |
| C16 | C17 | C15 | O19 | 180.0° | 177.8° |
| C17 | C15 | C14 | O19 | 180.0° | 179.9° |
| C15 | C17 | C16 | H3 | 179.9° | 178.6° |
| C17 | C15 | C14 | H5 | 179.9° | 179.7° |
| C17 | C15 | O19 | H11 | 0.0° | 0.0° |
| C14 | C15 | C17 | O18 | 180.0° | 177.8° |
| C14 | C15 | O19 | H11 | 180.0° | 180.0° |
| O19 | C15 | C17 | O18 | 0.0° | 2.1° |
| O19 | C15 | C14 | H5 | 0.1° | 0.3° |
| O18 | C17 | C16 | H3 | 0.1° | 1.4° |
| C13 | C08 | C07 | C01 | 168.4° | 158.4° |
| C13 | C08 | C07 | O20 | 80.6° | 120.5° |
| C13 | C08 | C10 | H1 | 47.3° | 48.0° |
| C13 | C08 | C10 | H2 | 71.4° | 72.6° |
| C08 | C13 | H6 | H7 | 122.2° | 123.3° |
| C13 | C08 | O20 | H12 | 65.2° | 66.2° |
| C02 | C01 | C03 | C07 | 179.3° | 178.4° |
| C01 | C02 | C04 | H8 | 180.0° | 180.0° |
| C02 | C01 | C03 | C05 | 0.5° | 1.7° |
| C02 | C01 | C03 | O09 | 180.0° | 177.6° |
| C01 | C02 | C04 | C06 | 0.2° | 0.3° |
| C02 | C01 | C07 | C08 | 160.7° | 166.7° |
| C01 | C02 | C04 | H9 | 179.8° | 179.6° |
| C03 | C01 | C02 | C04 | 0.4° | 1.4° |
| C01 | C03 | C05 | O09 | 179.6° | 179.3° |
| C01 | C03 | C05 | C06 | 0.3° | 0.9° |
| C01 | C03 | C05 | O21 | 179.8° | 179.1° |
| C03 | C01 | C07 | C08 | 20.1° | 14.9° |
| C03 | C01 | C02 | H8 | 179.6° | 178.6° |
| C07 | C01 | C02 | C04 | 179.6° | 176.9° |
| C07 | C01 | C03 | C05 | 179.8° | 176.7° |
| C07 | C01 | C03 | O09 | 0.7° | 4.0° |
| C01 | C07 | C08 | O20 | 111.1° | 81.1° |
| C07 | C01 | C02 | H8 | 0.4° | 3.1° |
| C02 | C04 | C06 | H9 | 180.0° | 179.9° |
| C02 | C04 | C06 | C05 | 0.1° | 0.4° |
| C02 | C04 | C06 | O22 | 180.0° | 179.6° |
| C03 | C05 | C06 | C04 | 0.1° | 0.1° |
| C03 | C05 | C06 | O21 | 179.9° | 180.0° |
| C03 | C05 | C06 | O22 | 179.9° | 179.9° |
| C03 | C05 | O21 | H13 | 180.0° | 90.1° |
| O09 | C03 | C05 | C06 | 179.9° | 178.4° |
| O09 | C03 | C05 | O21 | 0.2° | 1.6° |
| C03 | O09 | C10 | H1 | 81.8° | 67.0° |
| C03 | O09 | C10 | H2 | 159.4° | 172.4° |
| C04 | C06 | C05 | O22 | 179.9° | 180.0° |
| C04 | C06 | C05 | O21 | 180.0° | 179.9° |
| C06 | C04 | C02 | H8 | 179.8° | 179.7° |
| C04 | C06 | O22 | H14 | 180.0° | 90.0° |
| C05 | C06 | C04 | H9 | 179.9° | 179.6° |
| C06 | C05 | O21 | H13 | 0.1° | 90.0° |
| C05 | C06 | O22 | H14 | 0.1° | 90.0° |
| O21 | C05 | C06 | O22 | 0.0° | 0.1° |
| O22 | C06 | C04 | H9 | 0.0° | 0.3° |
| C07 | C08 | C10 | H1 | 66.5° | 63.3° |
| C07 | C08 | C10 | H2 | 174.8° | 176.1° |
| C07 | C08 | C13 | H6 | 92.8° | 93.5° |
| C07 | C08 | C13 | H7 | 145.7° | 143.2° |
| C07 | C08 | O20 | H12 | 23.3° | 178.4° |
| O20 | C08 | C10 | H1 | 126.8° | 173.7° |
| O20 | C08 | C10 | H2 | 8.1° | 53.1° |
| O20 | C08 | C13 | H6 | 121.2° | 145.3° |
| O20 | C08 | C13 | H7 | 0.3° | 22.0° |
| H8 | C02 | C04 | H9 | 0.2° | 0.4° |
