CTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.46Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.33Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.46Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.42Å | Aromatic |
| N9 | C12 | doub | 1.31Å | 1.39Å | Aromatic |
| N9 | C13 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | doub | 1.42Å | 1.41Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O20 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| O18 | C19 | sing | 1.43Å | 1.47Å | |
| O20 | C21 | sing | 1.43Å | 1.45Å | |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | O24 | sing | 1.36Å | 1.40Å | |
| C23 | O26 | sing | 1.36Å | 1.39Å | |
| O24 | C25 | sing | 1.43Å | 1.47Å | |
| C25 | O26 | sing | 1.44Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C22 | 122.8° | 120.8° |
| C1 | C2 | C3 | 119.1° | 118.0° |
| C1 | C2 | C5 | 119.7° | 123.8° |
| C2 | C1 | H1 | 118.6° | 121.3° |
| C1 | C22 | C23 | 118.1° | 120.5° |
| C1 | C22 | O24 | 132.4° | 131.7° |
| C22 | C1 | H1 | 118.6° | 117.8° |
| C3 | C2 | C5 | 121.1° | 118.1° |
| C2 | C3 | C4 | 118.0° | 120.1° |
| C2 | C3 | C8 | 118.5° | 119.8° |
| C2 | C5 | C6 | 122.2° | 117.1° |
| C2 | C5 | N9 | 116.8° | 124.6° |
| C4 | C3 | C8 | 123.5° | 120.0° |
| C3 | C4 | C23 | 123.0° | 119.9° |
| C3 | C4 | H4 | 118.5° | 120.0° |
| C3 | C8 | C7 | 120.3° | 120.7° |
| C3 | C8 | H8 | 119.8° | 119.6° |
| C4 | C23 | C22 | 118.9° | 119.9° |
| C4 | C23 | O26 | 132.6° | 132.3° |
| C23 | C4 | H4 | 118.5° | 120.1° |
| C6 | C5 | N9 | 120.9° | 118.2° |
| C5 | C6 | C7 | 116.7° | 120.8° |
| C5 | C6 | C10 | 119.6° | 118.4° |
| C5 | N9 | C12 | 118.8° | 123.6° |
| C5 | N9 | C13 | 122.7° | 121.1° |
| C7 | C6 | C10 | 123.7° | 120.8° |
| C6 | C7 | C8 | 121.1° | 121.3° |
| C6 | C7 | H7 | 119.5° | 119.5° |
| C6 | C10 | C11 | 118.9° | 117.5° |
| C6 | C10 | C16 | 123.3° | 122.7° |
| C8 | C7 | H7 | 119.4° | 119.1° |
| C7 | C8 | H8 | 119.9° | 119.7° |
| C12 | N9 | C13 | 118.5° | 115.1° |
| N9 | C12 | C11 | 120.9° | 121.7° |
| N9 | C12 | H12 | 119.6° | 118.6° |
| N9 | C13 | H13 | 109.5° | 109.4° |
| N9 | C13 | H13A | 109.5° | 109.4° |
| N9 | C13 | H13B | 109.4° | 109.5° |
| C11 | C10 | C16 | 117.9° | 119.8° |
| C10 | C11 | C12 | 120.9° | 118.2° |
| C10 | C11 | C17 | 122.0° | 119.4° |
| C10 | C16 | C15 | 121.6° | 119.9° |
| C10 | C16 | H16 | 119.2° | 120.3° |
| C12 | C11 | C17 | 117.1° | 122.4° |
| C11 | C12 | H12 | 119.5° | 119.7° |
| C11 | C17 | C14 | 118.2° | 119.3° |
| C11 | C17 | O18 | 122.5° | 120.5° |
| C15 | C14 | C17 | 121.7° | 120.6° |
| C15 | C14 | O20 | 120.8° | 119.7° |
| C14 | C15 | C16 | 118.6° | 120.9° |
| C14 | C15 | H15 | 120.7° | 119.6° |
| C17 | C14 | O20 | 117.5° | 119.8° |
| C14 | C17 | O18 | 119.2° | 120.2° |
| C14 | O20 | C21 | 113.2° | 117.0° |
| C16 | C15 | H15 | 120.7° | 119.5° |
| C15 | C16 | H16 | 119.2° | 119.8° |
| C17 | O18 | C19 | 128.4° | 117.0° |
| O18 | C19 | H19 | 109.5° | 109.4° |
| O18 | C19 | H19A | 109.5° | 109.5° |
| O18 | C19 | H19B | 109.4° | 109.5° |
| O20 | C21 | H21 | 109.5° | 109.5° |
| O20 | C21 | H21A | 109.4° | 109.5° |
| O20 | C21 | H21B | 109.5° | 109.4° |
| C23 | C22 | O24 | 109.5° | 107.8° |
| C22 | C23 | O26 | 108.4° | 107.7° |
| C22 | O24 | C25 | 105.6° | 106.9° |
| C23 | O26 | C25 | 107.0° | 106.5° |
| O24 | C25 | O26 | 103.5° | 102.2° |
| O24 | C25 | H25 | 111.5° | 111.0° |
| O24 | C25 | H25A | 111.5° | 110.9° |
| O26 | C25 | H25 | 111.5° | 110.9° |
| O26 | C25 | H25A | 111.5° | 110.9° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.4° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| H25 | C25 | H25A | 107.4° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C22 | H1 | 180.0° | 176.1° |
| C1 | C2 | C3 | C5 | 177.2° | 178.7° |
| C1 | C2 | C3 | C4 | 1.7° | 10.8° |
| C1 | C2 | C3 | C8 | 178.1° | 166.6° |
| C1 | C2 | C5 | C6 | 176.8° | 164.1° |
| C1 | C2 | C5 | N9 | 0.5° | 20.3° |
| C2 | C1 | C22 | C23 | 0.4° | 1.0° |
| C2 | C1 | C22 | O24 | 177.9° | 178.6° |
| C22 | C1 | C2 | C3 | 1.4° | 7.5° |
| C22 | C1 | C2 | C5 | 178.6° | 171.1° |
| C1 | C22 | C23 | C4 | 1.7° | 2.5° |
| C1 | C22 | C23 | O24 | 178.1° | 179.7° |
| C1 | C22 | C23 | O26 | 178.1° | 177.5° |
| C1 | C22 | O24 | C25 | 167.4° | 163.9° |
| C2 | C3 | C4 | C8 | 179.8° | 177.3° |
| C2 | C3 | C4 | C23 | 0.3° | 7.5° |
| C3 | C2 | C5 | C6 | 0.4° | 17.2° |
| C3 | C2 | C5 | N9 | 177.7° | 158.3° |
| C2 | C3 | C8 | C7 | 2.2° | 4.2° |
| C3 | C2 | C1 | H1 | 178.6° | 168.4° |
| C2 | C3 | C4 | H4 | 179.7° | 172.3° |
| C2 | C3 | C8 | H8 | 177.8° | 175.7° |
| C5 | C2 | C3 | C4 | 178.8° | 168.0° |
| C5 | C2 | C3 | C8 | 1.0° | 14.7° |
| C2 | C5 | C6 | N9 | 177.2° | 175.8° |
| C2 | C5 | C6 | C7 | 0.4° | 9.8° |
| C2 | C5 | C6 | C10 | 178.7° | 168.2° |
| C2 | C5 | N9 | C12 | 178.8° | 165.5° |
| C2 | C5 | N9 | C13 | 1.2° | 20.3° |
| C5 | C2 | C1 | H1 | 1.4° | 12.9° |
| C3 | C4 | C23 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 177.6° | 178.4° |
| C3 | C4 | C23 | C22 | 1.5° | 0.8° |
| C3 | C4 | C23 | O26 | 178.3° | 179.2° |
| C4 | C3 | C8 | H8 | 2.4° | 1.7° |
| C8 | C3 | C4 | C23 | 179.5° | 169.8° |
| C3 | C8 | C7 | C6 | 2.3° | 3.7° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C3 | C4 | H4 | 0.5° | 10.3° |
| C3 | C8 | C7 | H7 | 177.8° | 176.2° |
| C4 | C23 | C22 | O26 | 179.8° | 180.0° |
| C4 | C23 | C22 | O24 | 179.8° | 177.8° |
| C4 | C23 | O26 | C25 | 165.0° | 160.1° |
| C5 | C6 | C7 | C10 | 179.0° | 178.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.6° |
| C6 | C5 | N9 | C12 | 1.4° | 19.0° |
| C6 | C5 | N9 | C13 | 178.6° | 155.2° |
| C5 | C6 | C10 | C11 | 0.4° | 4.6° |
| C5 | C6 | C10 | C16 | 179.2° | 175.5° |
| C5 | C6 | C7 | H7 | 179.1° | 179.3° |
| N9 | C5 | C6 | C7 | 177.6° | 166.0° |
| N9 | C5 | C6 | C10 | 1.5° | 16.0° |
| C5 | N9 | C12 | C13 | 180.0° | 174.5° |
| C5 | N9 | C12 | C11 | 0.2° | 9.7° |
| C5 | N9 | C12 | H12 | 179.7° | 170.3° |
| C5 | N9 | C13 | H13 | 180.0° | 90.0° |
| C5 | N9 | C13 | H13A | 60.0° | 150.0° |
| C5 | N9 | C13 | H13B | 60.0° | 30.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C7 | C6 | C10 | C11 | 178.6° | 177.3° |
| C7 | C6 | C10 | C16 | 1.8° | 2.6° |
| C6 | C7 | C8 | H8 | 177.8° | 176.4° |
| C10 | C6 | C7 | C8 | 180.0° | 178.6° |
| C6 | C10 | C11 | C16 | 179.6° | 179.9° |
| C6 | C10 | C11 | C12 | 0.8° | 4.4° |
| C6 | C10 | C11 | C17 | 179.7° | 176.5° |
| C6 | C10 | C16 | C15 | 178.7° | 178.2° |
| C10 | C6 | C7 | H7 | 0.1° | 1.3° |
| C6 | C10 | C16 | H16 | 1.3° | 1.9° |
| N9 | C12 | C11 | C10 | 0.9° | 2.6° |
| N9 | C12 | C11 | H12 | 180.0° | 180.0° |
| N9 | C12 | C11 | C17 | 179.6° | 178.4° |
| C12 | N9 | C13 | H13 | 0.0° | 95.3° |
| C12 | N9 | C13 | H13A | 120.0° | 24.6° |
| C12 | N9 | C13 | H13B | 120.0° | 144.7° |
| C13 | N9 | C12 | C11 | 179.7° | 164.8° |
| C13 | N9 | C12 | H12 | 0.3° | 15.2° |
| N9 | C13 | H13 | H13A | 120.0° | 119.9° |
| N9 | C13 | H13 | H13B | 120.0° | 120.0° |
| N9 | C13 | H13A | H13B | 120.0° | 120.0° |
| C10 | C11 | C12 | C17 | 179.5° | 179.0° |
| C10 | C11 | C17 | C14 | 0.9° | 2.9° |
| C11 | C10 | C16 | C15 | 0.8° | 2.0° |
| C10 | C11 | C17 | O18 | 177.2° | 177.1° |
| C10 | C11 | C12 | H12 | 179.2° | 177.4° |
| C11 | C10 | C16 | H16 | 179.2° | 178.0° |
| C16 | C10 | C11 | C12 | 179.6° | 175.4° |
| C16 | C10 | C11 | C17 | 0.1° | 3.6° |
| C10 | C16 | C15 | C14 | 1.0° | 0.4° |
| C10 | C16 | C15 | H16 | 180.0° | 179.9° |
| C10 | C16 | C15 | H15 | 179.0° | 179.7° |
| C12 | C11 | C17 | C14 | 179.6° | 176.1° |
| C12 | C11 | C17 | O18 | 3.3° | 3.9° |
| C11 | C17 | C14 | C15 | 0.8° | 0.6° |
| C11 | C17 | C14 | O18 | 176.4° | 180.0° |
| C11 | C17 | C14 | O20 | 178.6° | 179.3° |
| C11 | C17 | O18 | C19 | 77.3° | 90.0° |
| C17 | C11 | C12 | H12 | 0.3° | 1.6° |
| C15 | C14 | C17 | O20 | 179.4° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C17 | O18 | 177.2° | 179.4° |
| C15 | C14 | O20 | C21 | 119.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.0° | 179.7° |
| C17 | C14 | C15 | C16 | 0.2° | 1.1° |
| C14 | C17 | O18 | C19 | 106.4° | 90.0° |
| C17 | C14 | O20 | C21 | 61.2° | 180.0° |
| C17 | C14 | C15 | H15 | 179.8° | 179.0° |
| O20 | C14 | C15 | C16 | 179.5° | 179.0° |
| O20 | C14 | C17 | O18 | 2.2° | 0.7° |
| O20 | C14 | C15 | H15 | 0.5° | 1.0° |
| C14 | O20 | C21 | H21 | 180.0° | 60.0° |
| C14 | O20 | C21 | H21A | 60.0° | 60.0° |
| C14 | O20 | C21 | H21B | 60.0° | 180.0° |
| C17 | O18 | C19 | H19 | 180.0° | 60.0° |
| C17 | O18 | C19 | H19A | 60.0° | 59.9° |
| C17 | O18 | C19 | H19B | 60.0° | 180.0° |
| O18 | C19 | H19 | H19A | 120.0° | 120.0° |
| O18 | C19 | H19 | H19B | 120.0° | 120.0° |
| O18 | C19 | H19A | H19B | 120.0° | 120.1° |
| O20 | C21 | H21 | H21A | 120.0° | 120.0° |
| O20 | C21 | H21 | H21B | 120.0° | 120.0° |
| O20 | C21 | H21A | H21B | 120.0° | 120.0° |
| C23 | C22 | O24 | C25 | 15.0° | 16.5° |
| C22 | C23 | O26 | C25 | 15.2° | 19.9° |
| C23 | C22 | C1 | H1 | 179.6° | 175.1° |
| C22 | C23 | C4 | H4 | 178.5° | 179.0° |
| O24 | C22 | C23 | O26 | 0.0° | 2.2° |
| C22 | O24 | C25 | O26 | 23.2° | 27.6° |
| O24 | C22 | C1 | H1 | 2.1° | 5.3° |
| C22 | O24 | C25 | H25 | 143.2° | 90.7° |
| C22 | O24 | C25 | H25A | 96.7° | 145.8° |
| C23 | O26 | C25 | O24 | 23.5° | 28.9° |
| O26 | C23 | C4 | H4 | 1.7° | 1.0° |
| C23 | O26 | C25 | H25 | 143.5° | 89.4° |
| C23 | O26 | C25 | H25A | 96.5° | 147.1° |
| O24 | C25 | O26 | H25 | 120.0° | 118.4° |
| O24 | C25 | O26 | H25A | 120.0° | 118.2° |
| O24 | C25 | H25 | H25A | 122.5° | 123.6° |
| O26 | C25 | H25 | H25A | 122.4° | 123.5° |
| H7 | C7 | C8 | H8 | 2.2° | 3.7° |
| H13 | C13 | H13A | H13B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 1.0° | 0.3° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.0° |
