A8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.59Å | |
| C02 | O16 | doub | 1.21Å | 1.16Å | |
| C02 | C03 | sing | 1.47Å | 1.52Å | |
| C03 | C04 | doub | 1.40Å | 1.43Å | Aromatic |
| C03 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C08 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| O07 | C08 | sing | 1.45Å | 1.46Å | |
| O07 | C06 | sing | 1.35Å | 1.41Å | |
| C05 | C06 | sing | 1.48Å | 1.53Å | |
| C05 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C11 | sing | 1.53Å | 1.59Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C06 | O12 | doub | 1.21Å | 1.19Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O16 | 122.8° | 120.0° |
| C01 | C02 | C03 | 127.8° | 120.0° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| O16 | C02 | C03 | 108.8° | 120.0° |
| C02 | C03 | C04 | 125.4° | 120.1° |
| C02 | C03 | C15 | 114.6° | 120.1° |
| C04 | C03 | C15 | 119.9° | 119.8° |
| C03 | C04 | C05 | 118.3° | 119.7° |
| C03 | C04 | H12 | 120.8° | 120.2° |
| C03 | C15 | C14 | 120.4° | 120.1° |
| C03 | C15 | H16 | 119.8° | 120.0° |
| C10 | C08 | O07 | 106.5° | 109.5° |
| C10 | C08 | C11 | 109.6° | 109.5° |
| C10 | C08 | C09 | 110.1° | 109.4° |
| C08 | C10 | H6 | 109.5° | 109.5° |
| C08 | C10 | H7 | 109.5° | 109.5° |
| C08 | C10 | H8 | 109.5° | 109.5° |
| C04 | C05 | C06 | 118.8° | 120.0° |
| C04 | C05 | C13 | 122.5° | 119.9° |
| C05 | C04 | H12 | 120.8° | 120.2° |
| C15 | C14 | C13 | 120.7° | 120.3° |
| C15 | C14 | H1 | 119.7° | 119.9° |
| C14 | C15 | H16 | 119.8° | 119.9° |
| C08 | O07 | C06 | 118.7° | 117.0° |
| O07 | C08 | C11 | 114.2° | 109.5° |
| O07 | C08 | C09 | 109.4° | 109.5° |
| O07 | C06 | C05 | 116.9° | 119.9° |
| O07 | C06 | O12 | 125.7° | 120.0° |
| C06 | C05 | C13 | 118.7° | 120.1° |
| C05 | C06 | O12 | 117.3° | 120.1° |
| C05 | C13 | C14 | 118.1° | 120.2° |
| C05 | C13 | H2 | 121.0° | 119.9° |
| C11 | C08 | C09 | 107.1° | 109.5° |
| C08 | C11 | H3 | 109.5° | 109.4° |
| C08 | C11 | H4 | 109.5° | 109.5° |
| C08 | C11 | H5 | 109.4° | 109.4° |
| C08 | C09 | H13 | 109.5° | 109.4° |
| C08 | C09 | H14 | 109.4° | 109.4° |
| C08 | C09 | H15 | 109.4° | 109.5° |
| C13 | C14 | H1 | 119.6° | 119.8° |
| C14 | C13 | H2 | 120.9° | 119.9° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H13 | C09 | H14 | 109.5° | 109.4° |
| H13 | C09 | H15 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O16 | C03 | 171.4° | 180.0° |
| C01 | C02 | C03 | C04 | 22.5° | 180.0° |
| C01 | C02 | C03 | C15 | 154.5° | 0.8° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 119.9° |
| O16 | C02 | C03 | C04 | 166.6° | 0.0° |
| O16 | C02 | C03 | C15 | 16.4° | 179.2° |
| O16 | C02 | C01 | H9 | 0.0° | 90.0° |
| O16 | C02 | C01 | H10 | 120.0° | 150.0° |
| O16 | C02 | C01 | H11 | 120.0° | 30.1° |
| C02 | C03 | C04 | C15 | 176.8° | 179.2° |
| C02 | C03 | C04 | C05 | 178.7° | 180.0° |
| C02 | C03 | C15 | C14 | 177.2° | 179.8° |
| C03 | C02 | C01 | H9 | 169.7° | 90.0° |
| C03 | C02 | C01 | H10 | 70.3° | 30.0° |
| C03 | C02 | C01 | H11 | 49.7° | 150.0° |
| C02 | C03 | C04 | H12 | 1.3° | 0.1° |
| C02 | C03 | C15 | H16 | 2.9° | 0.8° |
| C03 | C04 | C05 | H12 | 180.0° | 179.9° |
| C04 | C03 | C15 | C14 | 0.0° | 0.6° |
| C03 | C04 | C05 | C06 | 177.4° | 179.5° |
| C03 | C04 | C05 | C13 | 2.1° | 0.5° |
| C04 | C03 | C15 | H16 | 180.0° | 180.0° |
| C15 | C03 | C04 | C05 | 1.8° | 0.8° |
| C03 | C15 | C14 | H16 | 180.0° | 179.4° |
| C03 | C15 | C14 | C13 | 1.7° | 0.0° |
| C03 | C15 | C14 | H1 | 178.3° | 179.8° |
| C15 | C03 | C04 | H12 | 178.2° | 179.3° |
| C10 | C08 | O07 | C11 | 121.1° | 120.0° |
| C10 | C08 | O07 | C09 | 119.0° | 119.9° |
| C10 | C08 | O07 | C06 | 162.3° | 60.0° |
| C10 | C08 | C11 | C09 | 119.4° | 120.0° |
| C10 | C08 | C11 | H3 | 180.0° | 60.0° |
| C10 | C08 | C11 | H4 | 60.0° | 180.0° |
| C10 | C08 | C11 | H5 | 60.0° | 60.0° |
| C08 | C10 | H6 | H7 | 120.0° | 120.1° |
| C08 | C10 | H6 | H8 | 120.0° | 120.0° |
| C08 | C10 | H7 | H8 | 120.0° | 120.0° |
| C10 | C08 | C09 | H13 | 180.0° | 60.1° |
| C10 | C08 | C09 | H14 | 60.0° | 180.0° |
| C10 | C08 | C09 | H15 | 60.0° | 60.0° |
| C04 | C05 | C06 | O07 | 7.2° | 180.0° |
| C04 | C05 | C06 | C13 | 179.5° | 180.0° |
| C04 | C05 | C13 | C14 | 0.4° | 0.0° |
| C04 | C05 | C06 | O12 | 169.2° | 0.0° |
| C04 | C05 | C13 | H2 | 179.6° | 180.0° |
| C15 | C14 | C13 | C05 | 1.5° | 0.2° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | H2 | 178.5° | 179.8° |
| C08 | O07 | C06 | C05 | 170.4° | 180.0° |
| O07 | C08 | C11 | C09 | 121.2° | 120.0° |
| C08 | O07 | C06 | O12 | 13.6° | 0.1° |
| O07 | C08 | C11 | H3 | 60.6° | 60.0° |
| O07 | C08 | C11 | H4 | 59.4° | 60.0° |
| O07 | C08 | C11 | H5 | 179.4° | 180.0° |
| O07 | C08 | C10 | H6 | 180.0° | 180.0° |
| O07 | C08 | C10 | H7 | 60.0° | 60.0° |
| O07 | C08 | C10 | H8 | 60.0° | 60.0° |
| O07 | C08 | C09 | H13 | 63.2° | 180.0° |
| O07 | C08 | C09 | H14 | 176.7° | 60.1° |
| O07 | C08 | C09 | H15 | 56.8° | 60.0° |
| O07 | C06 | C05 | O12 | 176.4° | 179.9° |
| O07 | C06 | C05 | C13 | 173.3° | 0.0° |
| C06 | O07 | C08 | C11 | 41.2° | 180.0° |
| C06 | O07 | C08 | C09 | 78.7° | 59.9° |
| C06 | C05 | C13 | C14 | 179.1° | 180.0° |
| C06 | C05 | C13 | H2 | 0.9° | 0.0° |
| C06 | C05 | C04 | H12 | 2.5° | 0.4° |
| C05 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C05 | C06 | O12 | 10.3° | 179.9° |
| C05 | C13 | C14 | H1 | 178.5° | 179.9° |
| C13 | C05 | C04 | H12 | 178.0° | 179.6° |
| C08 | C11 | H3 | H4 | 120.0° | 120.0° |
| C08 | C11 | H3 | H5 | 120.0° | 120.0° |
| C08 | C11 | H4 | H5 | 120.0° | 120.0° |
| C11 | C08 | C10 | H6 | 56.0° | 60.0° |
| C11 | C08 | C10 | H7 | 64.0° | 180.0° |
| C11 | C08 | C10 | H8 | 176.0° | 60.0° |
| C11 | C08 | C09 | H13 | 60.9° | 60.0° |
| C11 | C08 | C09 | H14 | 59.1° | 59.9° |
| C11 | C08 | C09 | H15 | 179.1° | 180.0° |
| C09 | C08 | C11 | H3 | 60.6° | 180.0° |
| C09 | C08 | C11 | H4 | 179.4° | 60.0° |
| C09 | C08 | C11 | H5 | 59.4° | 60.0° |
| C09 | C08 | C10 | H6 | 61.5° | 60.0° |
| C09 | C08 | C10 | H7 | 178.5° | 60.0° |
| C09 | C08 | C10 | H8 | 58.5° | 179.9° |
| C08 | C09 | H13 | H14 | 120.0° | 119.9° |
| C08 | C09 | H13 | H15 | 120.0° | 120.1° |
| C08 | C09 | H14 | H15 | 120.0° | 120.1° |
| C13 | C14 | C15 | H16 | 178.3° | 179.5° |
| H1 | C14 | C13 | H2 | 1.6° | 0.0° |
| H1 | C14 | C15 | H16 | 1.8° | 0.3° |
| H3 | C11 | H4 | H5 | 120.0° | 120.1° |
| H6 | C10 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H13 | C09 | H14 | H15 | 120.0° | 120.0° |
