A1CE9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C04 | doub | 1.21Å | 1.29Å | |
| O05 | C04 | sing | 1.34Å | 1.27Å | |
| C04 | C03 | sing | 1.51Å | 1.55Å | |
| C07 | C03 | sing | 1.54Å | 1.54Å | |
| C07 | C14 | sing | 1.54Å | 1.51Å | |
| C07 | C08 | sing | 1.51Å | 1.48Å | |
| C03 | C15 | sing | 1.54Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | O16 | doub | 1.21Å | 1.28Å | |
| C02 | O01 | sing | 1.34Å | 1.28Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O05 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C04 | O05 | 120.8° | 120.0° |
| O06 | C04 | C03 | 124.5° | 120.0° |
| O05 | C04 | C03 | 114.7° | 120.0° |
| C04 | O05 | H12 | 109.5° | 117.0° |
| C04 | C03 | C07 | 115.7° | 113.7° |
| C04 | C03 | C15 | 110.1° | 113.6° |
| C04 | C03 | C02 | 110.0° | 112.9° |
| C03 | C07 | C14 | 90.3° | 87.1° |
| C03 | C07 | C08 | 116.2° | 113.6° |
| C07 | C03 | C15 | 88.7° | 87.1° |
| C07 | C03 | C02 | 120.0° | 113.6° |
| C03 | C07 | H5 | 111.2° | 113.6° |
| C14 | C07 | C08 | 113.7° | 113.7° |
| C07 | C14 | C15 | 89.5° | 87.1° |
| C14 | C07 | H5 | 111.6° | 113.6° |
| C07 | C14 | H9 | 114.2° | 113.6° |
| C07 | C14 | H10 | 114.2° | 113.6° |
| C07 | C08 | C09 | 118.7° | 120.0° |
| C07 | C08 | C13 | 122.0° | 120.1° |
| C08 | C07 | H5 | 112.1° | 112.9° |
| C15 | C03 | C02 | 110.2° | 113.6° |
| C03 | C15 | C14 | 90.8° | 87.1° |
| C03 | C15 | H3 | 113.9° | 113.6° |
| C03 | C15 | H4 | 113.9° | 113.6° |
| C03 | C02 | O16 | 120.5° | 120.0° |
| C03 | C02 | O01 | 116.6° | 120.0° |
| C14 | C15 | H3 | 113.9° | 113.7° |
| C14 | C15 | H4 | 113.9° | 113.6° |
| C15 | C14 | H9 | 114.2° | 113.6° |
| C15 | C14 | H10 | 114.2° | 113.6° |
| C08 | C09 | C10 | 120.4° | 120.0° |
| C09 | C08 | C13 | 119.3° | 120.0° |
| C08 | C09 | H6 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.5° | 120.0° |
| C09 | C10 | H1 | 120.2° | 120.0° |
| C10 | C09 | H6 | 119.8° | 120.0° |
| C08 | C13 | C12 | 120.8° | 120.1° |
| C08 | C13 | H2 | 119.6° | 120.0° |
| O16 | C02 | O01 | 122.8° | 120.0° |
| C02 | O01 | H11 | 109.5° | 117.1° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H1 | 120.3° | 119.9° |
| C10 | C11 | H7 | 119.8° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C12 | C13 | H2 | 119.6° | 120.0° |
| C13 | C12 | H8 | 120.3° | 120.0° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| C11 | C12 | H8 | 120.3° | 120.0° |
| H3 | C15 | H4 | 109.5° | 112.8° |
| H9 | C14 | H10 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C04 | O05 | C03 | 177.9° | 180.0° |
| O06 | C04 | C03 | C07 | 65.2° | 3.0° |
| O06 | C04 | C03 | C15 | 163.7° | 100.5° |
| O06 | C04 | C03 | C02 | 74.7° | 128.3° |
| O06 | C04 | O05 | H12 | 0.0° | 0.1° |
| O05 | C04 | C03 | C07 | 117.0° | 177.0° |
| O05 | C04 | C03 | C15 | 18.4° | 79.5° |
| O05 | C04 | C03 | C02 | 103.2° | 51.7° |
| C04 | C03 | C07 | C15 | 111.7° | 114.6° |
| C04 | C03 | C07 | C02 | 135.6° | 130.9° |
| C04 | C03 | C07 | C14 | 117.8° | 140.0° |
| C04 | C03 | C07 | C08 | 125.5° | 105.4° |
| C04 | C03 | C15 | C02 | 121.5° | 130.8° |
| C04 | C03 | C15 | C14 | 122.9° | 140.0° |
| C04 | C03 | C02 | O16 | 83.9° | 101.0° |
| C04 | C03 | C02 | O01 | 92.3° | 78.9° |
| C04 | C03 | C15 | H3 | 120.3° | 105.4° |
| C04 | C03 | C15 | H4 | 6.2° | 25.5° |
| C04 | C03 | C07 | H5 | 4.4° | 25.4° |
| C03 | C04 | O05 | H12 | 177.9° | 180.0° |
| C03 | C07 | C14 | C08 | 118.9° | 114.5° |
| C03 | C07 | C14 | H5 | 113.1° | 114.5° |
| C03 | C07 | C08 | H5 | 129.4° | 131.1° |
| C07 | C03 | C15 | C02 | 121.6° | 114.5° |
| C03 | C07 | C14 | C15 | 6.0° | 25.4° |
| C03 | C07 | C08 | C09 | 109.6° | 95.2° |
| C03 | C07 | C08 | C13 | 69.8° | 85.7° |
| C07 | C03 | C02 | O16 | 54.0° | 30.3° |
| C07 | C03 | C02 | O01 | 129.8° | 149.7° |
| C07 | C03 | C15 | H3 | 122.8° | 140.0° |
| C07 | C03 | C15 | H4 | 110.7° | 89.2° |
| C03 | C07 | C14 | H9 | 122.5° | 89.1° |
| C03 | C07 | C14 | H10 | 110.4° | 140.0° |
| C14 | C07 | C08 | H5 | 127.8° | 131.3° |
| C14 | C07 | C03 | C02 | 106.6° | 89.1° |
| C07 | C14 | C15 | H9 | 116.5° | 114.6° |
| C07 | C14 | C15 | H10 | 116.4° | 114.6° |
| C14 | C07 | C08 | C09 | 147.6° | 2.3° |
| C14 | C07 | C08 | C13 | 33.0° | 176.8° |
| C07 | C14 | C15 | H3 | 122.9° | 140.0° |
| C07 | C14 | C15 | H4 | 110.6° | 89.2° |
| C07 | C14 | H9 | H10 | 129.4° | 131.3° |
| C08 | C07 | C03 | C15 | 122.8° | 140.0° |
| C08 | C07 | C03 | C02 | 10.2° | 25.5° |
| C08 | C07 | C14 | C15 | 125.0° | 139.9° |
| C07 | C08 | C09 | C13 | 179.4° | 179.1° |
| C07 | C08 | C09 | C10 | 179.2° | 179.7° |
| C07 | C08 | C13 | C12 | 179.2° | 180.0° |
| C07 | C08 | C13 | H2 | 0.8° | 0.6° |
| C07 | C08 | C09 | H6 | 0.8° | 0.3° |
| C08 | C07 | C14 | H9 | 118.6° | 25.4° |
| C08 | C07 | C14 | H10 | 8.5° | 105.5° |
| C03 | C15 | C14 | H3 | 116.8° | 114.6° |
| C03 | C15 | C14 | H4 | 116.7° | 114.6° |
| C15 | C03 | C02 | O16 | 154.6° | 127.7° |
| C15 | C03 | C02 | O01 | 29.2° | 52.3° |
| C03 | C15 | H3 | H4 | 128.8° | 131.3° |
| C15 | C03 | C07 | H5 | 107.4° | 89.2° |
| C03 | C15 | C14 | H9 | 122.6° | 89.2° |
| C03 | C15 | C14 | H10 | 110.3° | 140.0° |
| C02 | C03 | C15 | C14 | 115.5° | 89.1° |
| C03 | C02 | O16 | O01 | 176.0° | 179.9° |
| C02 | C03 | C15 | H3 | 1.2° | 25.5° |
| C02 | C03 | C15 | H4 | 127.8° | 156.3° |
| C02 | C03 | C07 | H5 | 140.0° | 156.4° |
| C03 | C02 | O01 | H11 | 176.1° | 179.9° |
| C14 | C15 | H3 | H4 | 128.8° | 131.2° |
| C15 | C14 | C07 | H5 | 107.0° | 89.1° |
| C15 | C14 | H9 | H10 | 129.5° | 131.2° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | C13 | C12 | 0.2° | 0.9° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C13 | H2 | 179.8° | 179.7° |
| C09 | C08 | C07 | H5 | 19.8° | 133.6° |
| C10 | C09 | C08 | C13 | 0.2° | 0.6° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H7 | 179.9° | 179.7° |
| C08 | C13 | C12 | H2 | 180.0° | 179.4° |
| C08 | C13 | C12 | C11 | 0.1° | 0.6° |
| C13 | C08 | C07 | H5 | 160.8° | 45.4° |
| C13 | C08 | C09 | H6 | 179.8° | 179.4° |
| C08 | C13 | C12 | H8 | 180.0° | 180.0° |
| O16 | C02 | O01 | H11 | 0.0° | 0.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.9° | 179.4° |
| C13 | C12 | C11 | H8 | 180.0° | 179.4° |
| C13 | C12 | C11 | H7 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.9° | 180.0° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| H1 | C10 | C09 | H6 | 0.0° | 0.3° |
| H1 | C10 | C11 | H7 | 0.2° | 0.0° |
| H2 | C13 | C12 | H8 | 0.0° | 0.6° |
| H3 | C15 | C14 | H9 | 120.6° | 25.4° |
| H3 | C15 | C14 | H10 | 6.5° | 105.4° |
| H4 | C15 | C14 | H9 | 5.9° | 156.2° |
| H4 | C15 | C14 | H10 | 133.0° | 25.4° |
| H5 | C07 | C14 | H9 | 9.5° | 156.4° |
| H5 | C07 | C14 | H10 | 136.5° | 25.5° |
| H7 | C11 | C12 | H8 | 0.2° | 0.6° |
