TIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O14 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.35Å | |
| C02 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.42Å | 1.44Å | Aromatic |
| C04 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.42Å | |
| C05 | C06 | doub | 1.36Å | 1.40Å | |
| C07 | C06 | sing | 1.40Å | 1.39Å | |
| C08 | C07 | doub | 1.37Å | 1.40Å | |
| C09 | C03 | sing | 1.46Å | 1.43Å | |
| C09 | C08 | sing | 1.42Å | 1.42Å | |
| O10 | C09 | doub | 1.22Å | 1.27Å | |
| O11 | C08 | sing | 1.36Å | 1.37Å | |
| O16 | C15 | sing | 1.36Å | 1.36Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C12 | 119.3° | 119.6° |
| O14 | C13 | C15 | 121.5° | 119.6° |
| C13 | O14 | HO14 | 109.5° | 114.0° |
| C12 | C13 | C15 | 119.2° | 120.7° |
| C13 | C12 | C04 | 122.6° | 119.8° |
| C13 | C12 | H12 | 118.7° | 120.1° |
| C13 | C15 | C02 | 119.4° | 120.5° |
| C13 | C15 | O16 | 122.3° | 119.8° |
| O01 | C02 | C15 | 111.5° | 120.2° |
| O01 | C02 | C03 | 125.0° | 120.1° |
| C02 | O01 | HO01 | 109.5° | 114.0° |
| C15 | C02 | C03 | 123.5° | 119.6° |
| C02 | C15 | O16 | 118.3° | 119.7° |
| C02 | C03 | C04 | 116.4° | 119.7° |
| C02 | C03 | C09 | 118.1° | 112.4° |
| C03 | C04 | C12 | 118.9° | 119.6° |
| C03 | C04 | C05 | 127.8° | 128.2° |
| C04 | C03 | C09 | 125.4° | 127.9° |
| C12 | C04 | C05 | 113.4° | 112.2° |
| C04 | C12 | H12 | 118.7° | 120.1° |
| C04 | C05 | C06 | 131.0° | 128.7° |
| C04 | C05 | H05 | 114.5° | 115.6° |
| C05 | C06 | C07 | 128.0° | 130.0° |
| C05 | C06 | H06 | 116.0° | 115.0° |
| C06 | C05 | H05 | 114.5° | 115.7° |
| C06 | C07 | C08 | 128.7° | 130.0° |
| C07 | C06 | H06 | 116.0° | 115.0° |
| C06 | C07 | H07 | 115.6° | 115.0° |
| C07 | C08 | C09 | 129.1° | 128.2° |
| C07 | C08 | O11 | 111.5° | 115.9° |
| C08 | C07 | H07 | 115.7° | 115.0° |
| C03 | C09 | C08 | 129.9° | 127.0° |
| C03 | C09 | O10 | 118.0° | 116.5° |
| C08 | C09 | O10 | 112.0° | 116.5° |
| C09 | C08 | O11 | 119.4° | 115.9° |
| C08 | O11 | H4 | 109.5° | 114.0° |
| C15 | O16 | HO16 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C12 | C15 | 179.4° | 179.8° |
| O14 | C13 | C15 | C02 | 179.8° | 180.0° |
| O14 | C13 | C12 | C04 | 179.5° | 179.7° |
| O14 | C13 | C15 | O16 | 0.5° | 0.0° |
| O14 | C13 | C12 | H12 | 0.5° | 0.0° |
| C12 | C13 | C15 | C02 | 0.5° | 0.3° |
| C13 | C12 | C04 | C03 | 0.3° | 0.6° |
| C13 | C12 | C04 | H12 | 180.0° | 179.7° |
| C13 | C12 | C04 | C05 | 179.6° | 179.7° |
| C12 | C13 | C15 | O16 | 179.9° | 179.8° |
| C12 | C13 | O14 | HO14 | 180.0° | 90.0° |
| C13 | C15 | C02 | O01 | 179.8° | 180.0° |
| C13 | C15 | C02 | O16 | 179.7° | 179.9° |
| C13 | C15 | C02 | C03 | 0.4° | 0.0° |
| C15 | C13 | C12 | C04 | 0.1° | 0.6° |
| C15 | C13 | C12 | H12 | 179.8° | 179.7° |
| C15 | C13 | O14 | HO14 | 0.6° | 89.8° |
| C13 | C15 | O16 | HO16 | 180.0° | 90.0° |
| O01 | C02 | C15 | C03 | 179.8° | 179.9° |
| O01 | C02 | C03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C03 | C09 | 0.3° | 0.1° |
| O01 | C02 | C15 | O16 | 0.1° | 0.1° |
| C15 | C02 | C03 | C04 | 0.0° | 0.1° |
| C15 | C02 | C03 | C09 | 180.0° | 180.0° |
| C15 | C02 | O01 | HO01 | 179.8° | 89.9° |
| C02 | C15 | O16 | HO16 | 0.3° | 90.1° |
| C02 | C03 | C04 | C09 | 179.9° | 179.9° |
| C02 | C03 | C04 | C12 | 0.3° | 0.4° |
| C02 | C03 | C04 | C05 | 179.5° | 180.0° |
| C02 | C03 | C09 | C08 | 179.8° | 180.0° |
| C02 | C03 | C09 | O10 | 0.4° | 0.0° |
| C03 | C02 | C15 | O16 | 179.9° | 180.0° |
| C03 | C02 | O01 | HO01 | 0.1° | 90.0° |
| C03 | C04 | C12 | C05 | 179.3° | 179.7° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C04 | C03 | C09 | C08 | 0.1° | 0.1° |
| C04 | C03 | C09 | O10 | 179.6° | 179.9° |
| C03 | C04 | C12 | H12 | 179.8° | 179.7° |
| C03 | C04 | C05 | H05 | 179.2° | 180.0° |
| C12 | C04 | C05 | C06 | 180.0° | 179.7° |
| C12 | C04 | C03 | C09 | 179.6° | 179.7° |
| C12 | C04 | C05 | H05 | 0.1° | 0.3° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.0° | 0.0° |
| C05 | C04 | C03 | C09 | 0.4° | 0.1° |
| C04 | C05 | C06 | H06 | 179.0° | 180.0° |
| C05 | C04 | C12 | H12 | 0.4° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.8° | 0.0° |
| C05 | C06 | C07 | H07 | 179.3° | 180.0° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.1° |
| C06 | C07 | C08 | O11 | 179.5° | 179.9° |
| C07 | C06 | C05 | H05 | 179.0° | 180.0° |
| C07 | C08 | C09 | C03 | 0.0° | 0.1° |
| C07 | C08 | C09 | O11 | 179.9° | 180.0° |
| C07 | C08 | C09 | O10 | 179.8° | 179.9° |
| C08 | C07 | C06 | H06 | 179.2° | 180.0° |
| C07 | C08 | O11 | H4 | 179.9° | 0.1° |
| C03 | C09 | C08 | O10 | 179.8° | 180.0° |
| C03 | C09 | C08 | O11 | 179.8° | 179.9° |
| C09 | C08 | C07 | H07 | 179.7° | 180.0° |
| C09 | C08 | O11 | H4 | 0.0° | 179.9° |
| O10 | C09 | C08 | O11 | 0.0° | 0.1° |
| O11 | C08 | C07 | H07 | 0.5° | 0.0° |
| H06 | C06 | C07 | H07 | 0.7° | 0.0° |
| H06 | C06 | C05 | H05 | 1.0° | 0.0° |
