3TI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C08 | doub | 1.31Å | 1.46Å | |
| N01 | C02 | sing | 1.37Å | 1.46Å | |
| C02 | C03 | doub | 1.40Å | 1.41Å | Aromatic |
| C02 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O19 | sing | 1.36Å | 1.37Å | |
| C07 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | sing | 1.47Å | 1.56Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C10 | C09 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| O20 | C10 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | N01 | C02 | 122.4° | 120.0° |
| N01 | C08 | C09 | 118.4° | 120.0° |
| N01 | C08 | H08 | 120.8° | 119.9° |
| N01 | C02 | C03 | 120.2° | 120.1° |
| N01 | C02 | C07 | 120.3° | 120.1° |
| C03 | C02 | C07 | 119.6° | 119.8° |
| C02 | C03 | C04 | 120.3° | 119.9° |
| C02 | C03 | H03 | 119.8° | 120.1° |
| C02 | C07 | C06 | 120.0° | 119.9° |
| C02 | C07 | H07 | 120.0° | 120.1° |
| C04 | C03 | H03 | 119.9° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.1° |
| C03 | C04 | H04 | 119.9° | 119.9° |
| C05 | C04 | H04 | 119.9° | 120.0° |
| C04 | C05 | C06 | 119.6° | 120.2° |
| C04 | C05 | O19 | 119.9° | 119.9° |
| C06 | C05 | O19 | 120.6° | 119.9° |
| C05 | C06 | C07 | 120.3° | 120.0° |
| C05 | C06 | H06 | 119.8° | 120.0° |
| C05 | O19 | HO19 | 109.5° | 113.9° |
| C07 | C06 | H06 | 119.8° | 120.0° |
| C06 | C07 | H07 | 120.0° | 120.0° |
| C09 | C08 | H08 | 120.8° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.7° |
| C08 | C09 | C14 | 120.1° | 120.7° |
| C10 | C09 | C14 | 119.9° | 118.5° |
| C09 | C10 | C11 | 120.9° | 120.4° |
| C09 | C10 | O20 | 119.7° | 119.8° |
| C09 | C14 | C13 | 119.2° | 118.9° |
| C09 | C14 | C15 | 121.0° | 121.5° |
| C11 | C10 | O20 | 119.4° | 119.8° |
| C10 | C11 | C12 | 119.6° | 121.8° |
| C10 | C11 | H11 | 120.2° | 119.1° |
| C10 | O20 | HO20 | 109.5° | 114.0° |
| C12 | C11 | H11 | 120.2° | 119.1° |
| C11 | C12 | C13 | 120.2° | 120.8° |
| C11 | C12 | H12 | 119.9° | 119.6° |
| C13 | C12 | H12 | 119.9° | 119.6° |
| C12 | C13 | C18 | 120.3° | 121.2° |
| C12 | C13 | C14 | 120.2° | 119.5° |
| C18 | C13 | C14 | 119.5° | 119.2° |
| C13 | C18 | C17 | 120.5° | 119.6° |
| C13 | C18 | H18 | 119.7° | 120.2° |
| C13 | C14 | C15 | 119.8° | 119.6° |
| C14 | C15 | C16 | 120.5° | 119.6° |
| C14 | C15 | H15 | 119.7° | 120.2° |
| C16 | C15 | H15 | 119.7° | 120.2° |
| C15 | C16 | C17 | 119.5° | 120.9° |
| C15 | C16 | H16 | 120.3° | 119.5° |
| C17 | C16 | H16 | 120.3° | 119.6° |
| C16 | C17 | C18 | 120.2° | 121.0° |
| C16 | C17 | H17 | 119.9° | 119.5° |
| C18 | C17 | H17 | 119.9° | 119.5° |
| C17 | C18 | H18 | 119.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | N01 | C02 | C03 | 146.5° | 135.1° |
| C08 | N01 | C02 | C07 | 33.2° | 45.3° |
| N01 | C08 | C09 | H08 | 180.0° | 180.0° |
| N01 | C08 | C09 | C10 | 3.4° | 0.2° |
| N01 | C08 | C09 | C14 | 177.1° | 180.0° |
| N01 | C02 | C03 | C07 | 179.7° | 179.7° |
| N01 | C02 | C03 | C04 | 179.8° | 180.0° |
| N01 | C02 | C03 | H03 | 0.2° | 0.1° |
| N01 | C02 | C07 | C06 | 179.9° | 179.7° |
| N01 | C02 | C07 | H07 | 0.0° | 0.0° |
| C02 | N01 | C08 | C09 | 176.5° | 180.0° |
| C02 | N01 | C08 | H08 | 3.5° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | H04 | 179.7° | 180.0° |
| C03 | C02 | C07 | C06 | 0.3° | 0.7° |
| C03 | C02 | C07 | H07 | 179.7° | 179.7° |
| C07 | C02 | C03 | C04 | 0.1° | 0.4° |
| C07 | C02 | C03 | H03 | 179.9° | 179.7° |
| C02 | C07 | C06 | C05 | 0.0° | 0.7° |
| C02 | C07 | C06 | H07 | 180.0° | 179.6° |
| C02 | C07 | C06 | H06 | 180.0° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | C05 | O19 | 179.9° | 180.0° |
| H03 | C03 | C04 | C05 | 179.7° | 180.0° |
| H03 | C03 | C04 | H04 | 0.3° | 0.1° |
| C04 | C05 | C06 | O19 | 179.3° | 179.9° |
| C04 | C05 | C06 | C07 | 0.4° | 0.4° |
| C04 | C05 | C06 | H06 | 179.6° | 180.0° |
| C04 | C05 | O19 | HO19 | 180.0° | 90.0° |
| H04 | C04 | C05 | C06 | 179.4° | 180.0° |
| H04 | C04 | C05 | O19 | 0.1° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.7° |
| C05 | C06 | C07 | H07 | 180.0° | 179.7° |
| C06 | C05 | O19 | HO19 | 0.7° | 90.1° |
| O19 | C05 | C06 | C07 | 179.7° | 179.7° |
| O19 | C05 | C06 | H06 | 0.3° | 0.1° |
| H06 | C06 | C07 | H07 | 0.1° | 0.0° |
| C08 | C09 | C10 | C14 | 179.5° | 179.8° |
| C08 | C09 | C10 | C11 | 179.9° | 179.9° |
| C08 | C09 | C10 | O20 | 0.6° | 0.0° |
| C08 | C09 | C14 | C13 | 179.9° | 179.7° |
| C08 | C09 | C14 | C15 | 0.5° | 0.1° |
| H08 | C08 | C09 | C10 | 176.6° | 179.7° |
| H08 | C08 | C09 | C14 | 2.9° | 0.0° |
| C09 | C10 | C11 | O20 | 179.3° | 179.9° |
| C09 | C10 | C11 | C12 | 0.7° | 0.1° |
| C09 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C09 | C14 | C13 | 0.4° | 0.5° |
| C10 | C09 | C14 | C15 | 180.0° | 179.7° |
| C09 | C10 | O20 | HO20 | 180.0° | 90.0° |
| C14 | C09 | C10 | C11 | 0.6° | 0.3° |
| C14 | C09 | C10 | O20 | 179.9° | 179.8° |
| C09 | C14 | C13 | C12 | 0.3° | 0.5° |
| C09 | C14 | C13 | C18 | 179.8° | 179.7° |
| C09 | C14 | C13 | C15 | 179.6° | 179.8° |
| C09 | C14 | C15 | C16 | 179.7° | 180.0° |
| C09 | C14 | C15 | H15 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C10 | O20 | HO20 | 0.8° | 90.1° |
| O20 | C10 | C11 | C12 | 180.0° | 180.0° |
| O20 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C18 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.2° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
| C12 | C13 | C18 | C14 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 179.9° | 179.7° |
| C12 | C13 | C18 | C17 | 179.9° | 179.2° |
| C12 | C13 | C18 | H18 | 0.1° | 0.1° |
| H12 | C12 | C13 | C18 | 0.3° | 0.0° |
| H12 | C12 | C13 | C14 | 179.5° | 179.8° |
| C18 | C13 | C14 | C15 | 0.3° | 0.1° |
| C13 | C18 | C17 | C16 | 0.3° | 0.9° |
| C13 | C18 | C17 | H18 | 180.0° | 179.2° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C14 | C13 | C18 | H18 | 180.0° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.1° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.6° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.5° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| H16 | C16 | C17 | C18 | 179.6° | 179.5° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.5° |
