TIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C06 | sing | 1.36Å | 1.33Å | Aromatic |
| N07 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C20 | sing | 1.47Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.51Å | |
| C03 | C02 | sing | 1.41Å | 1.43Å | |
| C03 | C04 | doub | 1.37Å | 1.39Å | |
| O01 | C02 | doub | 1.22Å | 1.40Å | |
| C20 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C02 | C29 | sing | 1.47Å | 1.47Å | |
| C04 | O21 | sing | 1.34Å | 1.31Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O21 | C22 | sing | 1.35Å | 1.34Å | |
| C29 | C22 | doub | 1.40Å | 1.36Å | Aromatic |
| C29 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| O28 | C27 | sing | 1.36Å | 1.40Å | |
| C22 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| O25 | H17 | sing | 0.97Å | 0.95Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.0° | 120.0° |
| C13 | C14 | C09 | 119.7° | 120.0° |
| C14 | C13 | H2 | 120.5° | 120.0° |
| C13 | C14 | H11 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | H2 | 120.5° | 120.0° |
| C13 | C12 | H10 | 119.7° | 120.0° |
| C14 | C09 | C08 | 117.6° | 120.0° |
| C14 | C09 | C10 | 121.9° | 120.0° |
| C09 | C14 | H11 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H9 | 119.8° | 120.0° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C08 | C09 | C10 | 120.5° | 120.0° |
| C09 | C08 | N07 | 115.6° | 109.5° |
| C09 | C08 | H7 | 107.9° | 109.5° |
| C09 | C08 | H8 | 107.9° | 109.5° |
| C09 | C10 | C11 | 118.3° | 120.0° |
| C09 | C10 | H1 | 120.9° | 120.0° |
| C08 | N07 | C06 | 122.2° | 124.8° |
| C08 | N07 | C15 | 127.5° | 124.9° |
| N07 | C08 | H7 | 107.9° | 109.4° |
| N07 | C08 | H8 | 107.9° | 109.5° |
| C11 | C10 | H1 | 120.9° | 120.0° |
| C10 | C11 | H9 | 119.8° | 120.0° |
| C06 | N07 | C15 | 110.2° | 110.3° |
| N07 | C06 | C05 | 108.7° | 109.7° |
| N07 | C06 | H6 | 125.6° | 125.1° |
| N07 | C15 | C16 | 132.6° | 133.1° |
| N07 | C15 | C20 | 107.9° | 107.5° |
| C06 | C05 | C20 | 106.1° | 106.5° |
| C06 | C05 | C04 | 128.3° | 126.7° |
| C05 | C06 | H6 | 125.7° | 125.2° |
| C16 | C15 | C20 | 119.5° | 119.4° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | H12 | 120.2° | 120.0° |
| C15 | C20 | C05 | 106.9° | 105.9° |
| C15 | C20 | C19 | 120.9° | 120.1° |
| C16 | C17 | C18 | 120.9° | 120.7° |
| C16 | C17 | H3 | 119.5° | 119.6° |
| C17 | C16 | H12 | 120.2° | 120.1° |
| C20 | C05 | C04 | 124.4° | 126.8° |
| C05 | C20 | C19 | 132.2° | 134.0° |
| C05 | C04 | C03 | 118.8° | 118.9° |
| C05 | C04 | O21 | 117.9° | 118.9° |
| C02 | C03 | C04 | 117.2° | 119.4° |
| C03 | C02 | O01 | 120.6° | 121.2° |
| C03 | C02 | C29 | 117.9° | 117.5° |
| C02 | C03 | H5 | 121.4° | 120.3° |
| C03 | C04 | O21 | 122.2° | 122.2° |
| C04 | C03 | H5 | 121.4° | 120.2° |
| O01 | C02 | C29 | 121.5° | 121.3° |
| C20 | C19 | C18 | 119.2° | 119.7° |
| C20 | C19 | H14 | 120.4° | 120.2° |
| C02 | C29 | C22 | 118.6° | 118.6° |
| C02 | C29 | C27 | 121.9° | 121.1° |
| C04 | O21 | C22 | 123.0° | 122.3° |
| C17 | C18 | C19 | 119.9° | 120.3° |
| C18 | C17 | H3 | 119.6° | 119.7° |
| C17 | C18 | H13 | 120.1° | 119.9° |
| C19 | C18 | H13 | 120.0° | 119.8° |
| C18 | C19 | H14 | 120.4° | 120.2° |
| O21 | C22 | C29 | 120.9° | 119.9° |
| O21 | C22 | C23 | 117.9° | 120.7° |
| C22 | C29 | C27 | 119.6° | 120.2° |
| C29 | C22 | C23 | 121.2° | 119.4° |
| C29 | C27 | O28 | 119.2° | 120.2° |
| C29 | C27 | C26 | 120.1° | 119.5° |
| O28 | C27 | C26 | 120.8° | 120.3° |
| C27 | O28 | H18 | 109.5° | 114.0° |
| C22 | C23 | C24 | 118.4° | 120.0° |
| C22 | C23 | H15 | 120.8° | 119.9° |
| C27 | C26 | C24 | 119.6° | 120.2° |
| C27 | C26 | H4 | 120.2° | 119.9° |
| C23 | C24 | C26 | 121.2° | 120.6° |
| C23 | C24 | O25 | 119.1° | 119.7° |
| C24 | C23 | H15 | 120.8° | 120.0° |
| C26 | C24 | O25 | 119.7° | 119.7° |
| C24 | C26 | H4 | 120.2° | 119.9° |
| C24 | O25 | H17 | 109.5° | 114.0° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C13 | C14 | C09 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.3° |
| C13 | C14 | C09 | C08 | 179.4° | 180.0° |
| C13 | C14 | C09 | C10 | 0.4° | 0.0° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C12 | C13 | C14 | C09 | 0.2° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C14 | C09 | C08 | C10 | 179.0° | 180.0° |
| C14 | C09 | C08 | N07 | 164.8° | 90.0° |
| C14 | C09 | C10 | C11 | 0.7° | 0.2° |
| C14 | C09 | C10 | H1 | 179.3° | 180.0° |
| C09 | C14 | C13 | H2 | 179.8° | 180.0° |
| C14 | C09 | C08 | H7 | 74.3° | 29.9° |
| C14 | C09 | C08 | H8 | 43.9° | 150.0° |
| C12 | C11 | C10 | C09 | 0.6° | 0.2° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.4° | 180.0° |
| C11 | C12 | C13 | H2 | 179.7° | 180.0° |
| C09 | C08 | N07 | H7 | 120.9° | 120.0° |
| C09 | C08 | N07 | H8 | 120.9° | 120.0° |
| C08 | C09 | C10 | C11 | 179.7° | 179.8° |
| C09 | C08 | N07 | C06 | 121.5° | 95.0° |
| C09 | C08 | N07 | C15 | 61.5° | 85.5° |
| C08 | C09 | C10 | H1 | 0.3° | 0.0° |
| C09 | C08 | H7 | H8 | 117.2° | 120.1° |
| C08 | C09 | C14 | H11 | 0.6° | 0.3° |
| C10 | C09 | C08 | N07 | 16.2° | 90.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C10 | C09 | C08 | H7 | 104.7° | 150.0° |
| C10 | C09 | C08 | H8 | 137.1° | 30.0° |
| C09 | C10 | C11 | H9 | 179.4° | 179.7° |
| C10 | C09 | C14 | H11 | 179.6° | 179.7° |
| C08 | N07 | C06 | C15 | 177.5° | 179.6° |
| C08 | N07 | C06 | C05 | 178.8° | 180.0° |
| C08 | N07 | C15 | C16 | 3.6° | 0.3° |
| C08 | N07 | C15 | C20 | 178.8° | 179.9° |
| C08 | N07 | C06 | H6 | 1.2° | 0.3° |
| N07 | C08 | H7 | H8 | 117.2° | 120.0° |
| C10 | C11 | C12 | H10 | 179.9° | 179.8° |
| N07 | C06 | C05 | H6 | 180.0° | 179.7° |
| C06 | N07 | C15 | C16 | 179.1° | 179.9° |
| C06 | N07 | C15 | C20 | 1.5° | 0.4° |
| N07 | C06 | C05 | C20 | 4.4° | 0.3° |
| N07 | C06 | C05 | C04 | 172.3° | 179.7° |
| C06 | N07 | C08 | H7 | 0.6° | 145.0° |
| C06 | N07 | C08 | H8 | 117.6° | 25.0° |
| C15 | N07 | C06 | C05 | 3.7° | 0.4° |
| N07 | C15 | C16 | C20 | 177.4° | 179.7° |
| N07 | C15 | C16 | C17 | 178.5° | 179.7° |
| N07 | C15 | C20 | C05 | 1.4° | 0.2° |
| N07 | C15 | C20 | C19 | 179.3° | 179.7° |
| C15 | N07 | C06 | H6 | 176.2° | 179.9° |
| C15 | N07 | C08 | H7 | 177.6° | 34.5° |
| C15 | N07 | C08 | H8 | 59.4° | 154.5° |
| N07 | C15 | C16 | H12 | 1.5° | 0.3° |
| C06 | C05 | C20 | C15 | 3.5° | 0.0° |
| C06 | C05 | C20 | C04 | 168.5° | 180.0° |
| C06 | C05 | C04 | C03 | 7.4° | 5.5° |
| C06 | C05 | C20 | C19 | 178.8° | 179.9° |
| C06 | C05 | C04 | O21 | 175.9° | 174.8° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C15 | C20 | C05 | 176.6° | 180.0° |
| C16 | C15 | C20 | C19 | 1.3° | 0.1° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H3 | 179.6° | 180.0° |
| C20 | C15 | C16 | C17 | 1.1° | 0.0° |
| C15 | C20 | C05 | C19 | 177.6° | 179.9° |
| C15 | C20 | C05 | C04 | 172.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.8° | 0.1° |
| C20 | C15 | C16 | H12 | 178.9° | 180.0° |
| C15 | C20 | C19 | H14 | 179.2° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C20 | C05 | C04 | C03 | 158.4° | 174.5° |
| C20 | C05 | C04 | O21 | 10.0° | 5.2° |
| C05 | C20 | C19 | C18 | 176.5° | 180.0° |
| C20 | C05 | C06 | H6 | 175.5° | 180.0° |
| C05 | C20 | C19 | H14 | 3.5° | 0.1° |
| C05 | C04 | C03 | C02 | 173.4° | 180.0° |
| C05 | C04 | C03 | O21 | 167.9° | 179.7° |
| C04 | C05 | C20 | C19 | 10.4° | 0.1° |
| C05 | C04 | O21 | C22 | 174.3° | 179.7° |
| C05 | C04 | C03 | H5 | 6.6° | 0.3° |
| C04 | C05 | C06 | H6 | 7.7° | 0.0° |
| C02 | C03 | C04 | H5 | 180.0° | 179.8° |
| C03 | C02 | O01 | C29 | 179.2° | 180.0° |
| C02 | C03 | C04 | O21 | 5.5° | 0.3° |
| C03 | C02 | C29 | C22 | 0.6° | 0.0° |
| C03 | C02 | C29 | C27 | 180.0° | 179.9° |
| C04 | C03 | C02 | O01 | 177.2° | 179.8° |
| C04 | C03 | C02 | C29 | 2.0° | 0.3° |
| C03 | C04 | O21 | C22 | 6.3° | 0.0° |
| O01 | C02 | C29 | C22 | 179.9° | 180.0° |
| O01 | C02 | C29 | C27 | 0.8° | 0.1° |
| O01 | C02 | C03 | H5 | 2.8° | 0.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C20 | C19 | C18 | H13 | 179.8° | 180.0° |
| C02 | C29 | C22 | O21 | 0.1° | 0.3° |
| C02 | C29 | C22 | C27 | 179.4° | 179.9° |
| C02 | C29 | C27 | O28 | 0.4° | 0.0° |
| C02 | C29 | C22 | C23 | 179.0° | 180.0° |
| C02 | C29 | C27 | C26 | 179.6° | 180.0° |
| C29 | C02 | C03 | H5 | 178.0° | 180.0° |
| C04 | O21 | C22 | C29 | 3.3° | 0.3° |
| C04 | O21 | C22 | C23 | 177.5° | 180.0° |
| O21 | C04 | C03 | H5 | 174.5° | 180.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | H12 | 179.6° | 180.0° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| O21 | C22 | C29 | C23 | 179.1° | 179.7° |
| O21 | C22 | C29 | C27 | 179.5° | 179.6° |
| O21 | C22 | C23 | C24 | 179.8° | 179.7° |
| O21 | C22 | C23 | H15 | 0.2° | 0.3° |
| C22 | C29 | C27 | O28 | 178.9° | 180.0° |
| C22 | C29 | C27 | C26 | 0.3° | 0.1° |
| C29 | C22 | C23 | C24 | 1.1° | 0.0° |
| C29 | C22 | C23 | H15 | 178.9° | 180.0° |
| C29 | C27 | O28 | C26 | 179.2° | 179.9° |
| C27 | C29 | C22 | C23 | 0.4° | 0.0° |
| C29 | C27 | C26 | C24 | 0.3° | 0.1° |
| C29 | C27 | C26 | H4 | 179.8° | 180.0° |
| C29 | C27 | O28 | H18 | 0.7° | 90.0° |
| O28 | C27 | C26 | C24 | 178.9° | 180.0° |
| O28 | C27 | C26 | H4 | 1.1° | 0.1° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 1.1° | 0.1° |
| C22 | C23 | C24 | O25 | 179.1° | 180.0° |
| C27 | C26 | C24 | C23 | 0.4° | 0.0° |
| C27 | C26 | C24 | H4 | 180.0° | 180.0° |
| C27 | C26 | C24 | O25 | 179.8° | 179.9° |
| C26 | C27 | O28 | H18 | 179.9° | 90.0° |
| C23 | C24 | C26 | O25 | 179.8° | 179.9° |
| C23 | C24 | C26 | H4 | 179.6° | 179.9° |
| C23 | C24 | O25 | H17 | 180.0° | 90.0° |
| C26 | C24 | C23 | H15 | 178.9° | 179.9° |
| C26 | C24 | O25 | H17 | 0.2° | 89.9° |
| O25 | C24 | C26 | H4 | 0.2° | 0.0° |
| O25 | C24 | C23 | H15 | 0.9° | 0.0° |
| H1 | C10 | C11 | H9 | 0.6° | 0.1° |
| H2 | C13 | C12 | H10 | 0.3° | 0.2° |
| H2 | C13 | C14 | H11 | 0.2° | 0.3° |
| H3 | C17 | C16 | H12 | 0.4° | 0.0° |
| H3 | C17 | C18 | H13 | 0.0° | 0.0° |
| H9 | C11 | C12 | H10 | 0.0° | 0.3° |
| H13 | C18 | C19 | H14 | 0.1° | 0.1° |
