A1I3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.29Å | Aromatic |
| C11 | C02 | sing | 1.48Å | 1.56Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| O01 | C02 | doub | 1.21Å | 1.14Å | |
| C02 | O03 | sing | 1.36Å | 1.39Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | O03 | sing | 1.46Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.3° | 120.1° |
| C09 | C08 | C07 | 120.4° | 120.5° |
| C09 | C08 | H7 | 119.8° | 119.8° |
| C08 | C09 | H8 | 119.9° | 120.0° |
| C09 | C10 | C11 | 118.0° | 119.7° |
| C09 | C10 | H1 | 121.0° | 120.1° |
| C10 | C09 | H8 | 119.9° | 120.0° |
| C08 | C07 | C06 | 119.3° | 120.1° |
| C08 | C07 | H6 | 120.3° | 119.9° |
| C07 | C08 | H7 | 119.8° | 119.7° |
| C10 | C11 | C06 | 124.4° | 120.1° |
| C10 | C11 | C02 | 119.6° | 120.4° |
| C11 | C10 | H1 | 121.0° | 120.2° |
| C07 | C06 | C11 | 117.8° | 119.5° |
| C07 | C06 | C05 | 121.4° | 119.9° |
| C06 | C07 | H6 | 120.4° | 119.9° |
| C06 | C11 | C02 | 116.1° | 119.5° |
| C11 | C06 | C05 | 120.9° | 120.6° |
| C11 | C02 | O01 | 116.6° | 121.5° |
| C11 | C02 | O03 | 121.7° | 117.1° |
| C06 | C05 | C04 | 112.3° | 110.3° |
| C06 | C05 | H4 | 108.8° | 109.3° |
| C06 | C05 | H5 | 108.8° | 109.1° |
| O01 | C02 | O03 | 121.7° | 121.5° |
| C02 | O03 | C04 | 106.6° | 114.5° |
| C05 | C04 | O03 | 110.8° | 109.3° |
| C05 | C04 | H2 | 109.1° | 109.5° |
| C05 | C04 | H3 | 109.1° | 109.6° |
| C04 | C05 | H4 | 108.8° | 109.4° |
| C04 | C05 | H5 | 108.8° | 109.3° |
| O03 | C04 | H2 | 109.1° | 109.5° |
| O03 | C04 | H3 | 109.1° | 109.5° |
| H2 | C04 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | H7 | 180.0° | 179.3° |
| C08 | C09 | C10 | C11 | 0.4° | 0.1° |
| C09 | C08 | C07 | C06 | 0.3° | 0.7° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | C08 | C07 | H6 | 179.7° | 179.7° |
| C10 | C09 | C08 | C07 | 0.2° | 0.5° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C06 | 0.8° | 0.4° |
| C09 | C10 | C11 | C02 | 179.8° | 179.4° |
| C10 | C09 | C08 | H7 | 179.8° | 179.8° |
| C08 | C07 | C06 | H6 | 180.0° | 179.5° |
| C08 | C07 | C06 | C11 | 0.6° | 0.4° |
| C08 | C07 | C06 | C05 | 180.0° | 179.7° |
| C07 | C08 | C09 | H8 | 179.8° | 179.4° |
| C10 | C11 | C06 | C07 | 0.9° | 0.2° |
| C10 | C11 | C06 | C02 | 179.0° | 179.8° |
| C10 | C11 | C06 | C05 | 179.7° | 179.7° |
| C10 | C11 | C02 | O01 | 14.0° | 9.5° |
| C10 | C11 | C02 | O03 | 166.5° | 170.5° |
| C11 | C10 | C09 | H8 | 179.6° | 180.0° |
| C07 | C06 | C11 | C05 | 179.4° | 180.0° |
| C07 | C06 | C11 | C02 | 179.9° | 179.6° |
| C07 | C06 | C05 | C04 | 160.5° | 158.8° |
| C07 | C06 | C05 | H4 | 79.1° | 38.4° |
| C07 | C06 | C05 | H5 | 40.1° | 81.1° |
| C06 | C07 | C08 | H7 | 179.7° | 180.0° |
| C06 | C11 | C02 | O01 | 166.9° | 170.3° |
| C06 | C11 | C02 | O03 | 12.6° | 9.7° |
| C11 | C06 | C05 | C04 | 18.8° | 21.3° |
| C06 | C11 | C10 | H1 | 179.2° | 179.9° |
| C11 | C06 | C05 | H4 | 101.6° | 141.6° |
| C11 | C06 | C05 | H5 | 139.2° | 98.9° |
| C11 | C06 | C07 | H6 | 179.4° | 179.9° |
| C02 | C11 | C06 | C05 | 0.7° | 0.4° |
| C11 | C02 | O01 | O03 | 179.4° | 180.0° |
| C11 | C02 | O03 | C04 | 45.0° | 41.7° |
| C02 | C11 | C10 | H1 | 0.2° | 0.3° |
| C06 | C05 | C04 | H4 | 120.4° | 120.3° |
| C06 | C05 | C04 | H5 | 120.4° | 120.0° |
| C06 | C05 | C04 | O03 | 52.9° | 49.8° |
| C06 | C05 | C04 | H2 | 173.1° | 70.1° |
| C06 | C05 | C04 | H3 | 67.2° | 169.8° |
| C06 | C05 | H4 | H5 | 118.7° | 119.4° |
| C05 | C06 | C07 | H6 | 0.0° | 0.1° |
| O01 | C02 | O03 | C04 | 134.4° | 138.3° |
| C02 | O03 | C04 | C05 | 63.3° | 62.7° |
| C02 | O03 | C04 | H2 | 176.5° | 57.2° |
| C02 | O03 | C04 | H3 | 56.9° | 177.2° |
| C05 | C04 | O03 | H2 | 120.2° | 119.9° |
| C05 | C04 | O03 | H3 | 120.2° | 120.0° |
| C05 | C04 | H2 | H3 | 119.4° | 120.1° |
| C04 | C05 | H4 | H5 | 118.7° | 119.7° |
| O03 | C04 | H2 | H3 | 119.4° | 120.1° |
| O03 | C04 | C05 | H4 | 67.5° | 170.1° |
| O03 | C04 | C05 | H5 | 173.4° | 70.2° |
| H1 | C10 | C09 | H8 | 0.4° | 0.3° |
| H2 | C04 | C05 | H4 | 52.7° | 50.2° |
| H2 | C04 | C05 | H5 | 66.4° | 169.9° |
| H3 | C04 | C05 | H4 | 172.3° | 69.9° |
| H3 | C04 | C05 | H5 | 53.2° | 49.8° |
| H6 | C07 | C08 | H7 | 0.3° | 0.4° |
| H7 | C08 | C09 | H8 | 0.2° | 0.1° |
