97T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.40Å | |
| C07 | C08 | sing | 1.48Å | 1.39Å | |
| C08 | O09 | sing | 1.35Å | 1.35Å | Aromatic |
| C08 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| O09 | N10 | sing | 1.21Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| N10 | C11 | doub | 1.30Å | 1.32Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 119.8° | 120.4° |
| C04 | C05 | C06 | 119.9° | 120.3° |
| C05 | C04 | H3 | 120.1° | 119.9° |
| C04 | C05 | H4 | 120.0° | 119.8° |
| C04 | C03 | C02 | 120.4° | 120.1° |
| C04 | C03 | H2 | 119.8° | 119.9° |
| C03 | C04 | H3 | 120.1° | 119.8° |
| C05 | C06 | C07 | 120.6° | 119.9° |
| C06 | C05 | H4 | 120.0° | 119.9° |
| C05 | C06 | H5 | 119.7° | 120.0° |
| C03 | C02 | C07 | 119.8° | 119.7° |
| C03 | C02 | O01 | 118.7° | 120.2° |
| C02 | C03 | H2 | 119.8° | 119.9° |
| C06 | C07 | C02 | 119.5° | 119.6° |
| C06 | C07 | C08 | 118.0° | 120.2° |
| C07 | C06 | H5 | 119.7° | 120.1° |
| C07 | C02 | O01 | 121.5° | 120.1° |
| C02 | C07 | C08 | 122.5° | 120.2° |
| C02 | O01 | H1 | 109.5° | 114.1° |
| C07 | C08 | O09 | 125.4° | 126.9° |
| C07 | C08 | C12 | 127.8° | 126.9° |
| O09 | C08 | C12 | 106.8° | 106.2° |
| C08 | O09 | N10 | 108.8° | 111.4° |
| C08 | C12 | C11 | 107.2° | 103.8° |
| C08 | C12 | H7 | 126.4° | 128.1° |
| O09 | N10 | C11 | 109.4° | 112.0° |
| C12 | C11 | N10 | 107.8° | 106.6° |
| C12 | C11 | H6 | 126.1° | 126.7° |
| C11 | C12 | H7 | 126.4° | 128.1° |
| N10 | C11 | H6 | 126.1° | 126.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C07 | 0.1° | 0.0° |
| C04 | C03 | C02 | O01 | 179.7° | 179.7° |
| C03 | C04 | C05 | H4 | 179.9° | 179.9° |
| C05 | C06 | C07 | H5 | 180.0° | 180.0° |
| C05 | C06 | C07 | C02 | 0.2° | 0.1° |
| C05 | C06 | C07 | C08 | 179.9° | 179.7° |
| C06 | C05 | C04 | H3 | 179.9° | 180.0° |
| C03 | C02 | C07 | C06 | 0.2° | 0.0° |
| C03 | C02 | C07 | O01 | 179.6° | 179.7° |
| C03 | C02 | C07 | C08 | 179.8° | 179.7° |
| C03 | C02 | O01 | H1 | 180.0° | 89.7° |
| C02 | C03 | C04 | H3 | 180.0° | 180.0° |
| C06 | C07 | C02 | C08 | 180.0° | 179.8° |
| C06 | C07 | C02 | O01 | 179.8° | 179.7° |
| C06 | C07 | C08 | O09 | 28.6° | 129.8° |
| C06 | C07 | C08 | C12 | 150.6° | 50.5° |
| C07 | C06 | C05 | H4 | 180.0° | 180.0° |
| C02 | C07 | C08 | O09 | 151.4° | 50.0° |
| C02 | C07 | C08 | C12 | 29.4° | 129.7° |
| C07 | C02 | O01 | H1 | 0.4° | 90.0° |
| C07 | C02 | C03 | H2 | 179.9° | 180.0° |
| C02 | C07 | C06 | H5 | 179.8° | 179.9° |
| O01 | C02 | C07 | C08 | 0.2° | 0.0° |
| O01 | C02 | C03 | H2 | 0.3° | 0.3° |
| C07 | C08 | O09 | C12 | 179.4° | 179.7° |
| C07 | C08 | O09 | N10 | 179.7° | 180.0° |
| C07 | C08 | C12 | C11 | 179.7° | 179.9° |
| C08 | C07 | C06 | H5 | 0.1° | 0.3° |
| C07 | C08 | C12 | H7 | 0.3° | 0.1° |
| O09 | C08 | C12 | C11 | 0.4° | 0.4° |
| C08 | O09 | N10 | C11 | 0.1° | 0.0° |
| O09 | C08 | C12 | H7 | 179.7° | 179.8° |
| C12 | C08 | O09 | N10 | 0.3° | 0.3° |
| C08 | C12 | C11 | H7 | 180.0° | 179.9° |
| C08 | C12 | C11 | N10 | 0.3° | 0.4° |
| C08 | C12 | C11 | H6 | 179.7° | 179.8° |
| O09 | N10 | C11 | C12 | 0.1° | 0.2° |
| O09 | N10 | C11 | H6 | 179.9° | 179.9° |
| C12 | C11 | N10 | H6 | 180.0° | 179.8° |
| N10 | C11 | C12 | H7 | 179.7° | 179.8° |
| H2 | C03 | C04 | H3 | 0.0° | 0.0° |
| H3 | C04 | C05 | H4 | 0.1° | 0.0° |
| H4 | C05 | C06 | H5 | 0.0° | 0.0° |
| H6 | C11 | C12 | H7 | 0.3° | 0.1° |
