CCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.37Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C12 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.47Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | S11 | sing | 1.78Å | 1.70Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.49Å | |
| C8 | C9 | sing | 1.37Å | 1.44Å | Aromatic |
| C8 | N17 | sing | 1.39Å | 1.46Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | S11 | sing | 1.78Å | 1.71Å | Aromatic |
| C12 | N13 | trip | 1.14Å | 1.18Å | |
| C14 | O15 | sing | 1.35Å | 1.24Å | |
| C14 | O16 | doub | 1.22Å | 1.26Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| N17 | S18 | sing | 1.66Å | 1.69Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| S18 | C20 | sing | 1.76Å | 1.79Å | |
| S18 | O26 | doub | 1.42Å | 1.46Å | |
| S18 | O27 | doub | 1.42Å | 1.45Å | |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C25 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C1 | C2 | C12 | 121.1° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 120.8° | 120.0° |
| C1 | C6 | H6 | 119.6° | 120.1° |
| C3 | C2 | C12 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C2 | C12 | N13 | 179.1° | 180.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C6 | 118.2° | 120.1° |
| C4 | C5 | C10 | 119.6° | 120.0° |
| C6 | C5 | C10 | 122.1° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C10 | C9 | 129.3° | 128.8° |
| C5 | C10 | S11 | 121.1° | 128.8° |
| C8 | C7 | S11 | 111.1° | 102.2° |
| C8 | C7 | C14 | 124.6° | 128.9° |
| C7 | C8 | C9 | 111.3° | 118.3° |
| C7 | C8 | N17 | 124.8° | 120.8° |
| S11 | C7 | C14 | 124.3° | 128.9° |
| C7 | S11 | C10 | 94.3° | 98.4° |
| C7 | C14 | O15 | 116.9° | 120.0° |
| C7 | C14 | O16 | 119.2° | 120.0° |
| C9 | C8 | N17 | 123.8° | 120.9° |
| C8 | C9 | C10 | 113.6° | 118.8° |
| C8 | C9 | H9 | 123.2° | 120.6° |
| C8 | N17 | S18 | 120.6° | 120.0° |
| C8 | N17 | H17 | 105.9° | 120.0° |
| C10 | C9 | H9 | 123.2° | 120.6° |
| C9 | C10 | S11 | 109.7° | 102.4° |
| O15 | C14 | O16 | 123.9° | 120.0° |
| C14 | O15 | H15 | 109.5° | 106.8° |
| S18 | N17 | H17 | 105.9° | 120.0° |
| N17 | S18 | C20 | 114.2° | 107.4° |
| N17 | S18 | O26 | 107.0° | 105.8° |
| N17 | S18 | O27 | 104.8° | 105.8° |
| C20 | S18 | O26 | 109.9° | 105.8° |
| C20 | S18 | O27 | 108.4° | 105.8° |
| S18 | C20 | C19 | 123.2° | 120.0° |
| S18 | C20 | C21 | 117.0° | 120.0° |
| O26 | S18 | O27 | 112.6° | 125.4° |
| C20 | C19 | C24 | 118.6° | 120.0° |
| C20 | C19 | C25 | 122.9° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C24 | C19 | C25 | 118.5° | 120.0° |
| C19 | C24 | C23 | 121.0° | 120.0° |
| C19 | C24 | H24 | 119.5° | 120.0° |
| C19 | C25 | H251 | 109.4° | 109.5° |
| C19 | C25 | H252 | 109.5° | 109.5° |
| C19 | C25 | H253 | 109.5° | 109.5° |
| C20 | C21 | C22 | 121.1° | 119.9° |
| C20 | C21 | H21 | 119.4° | 120.1° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C21 | C22 | C23 | 119.5° | 120.0° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C23 | C22 | H22 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 119.5° | 120.0° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C12 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | C12 | N13 | 129.5° | 142.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | C12 | 179.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | C10 | 179.2° | 179.7° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | C12 | 0.4° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.0° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C12 | N13 | 50.3° | 38.0° |
| C12 | C2 | C3 | C4 | 179.6° | 180.0° |
| C12 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | C10 | 179.1° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | C10 | 179.3° | 179.7° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C4 | C5 | C10 | C9 | 148.5° | 144.1° |
| C4 | C5 | C10 | S11 | 31.7° | 35.9° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | C10 | 0.8° | 0.0° |
| C6 | C5 | C10 | C9 | 32.2° | 36.1° |
| C6 | C5 | C10 | S11 | 147.6° | 143.8° |
| C10 | C5 | C6 | H6 | 0.8° | 0.3° |
| C5 | C10 | S11 | C7 | 179.7° | 179.8° |
| C5 | C10 | C9 | C8 | 179.8° | 180.0° |
| C5 | C10 | C9 | S11 | 179.9° | 180.0° |
| C5 | C10 | C9 | H9 | 0.2° | 0.0° |
| C8 | C7 | S11 | C14 | 180.0° | 179.7° |
| C7 | C8 | C9 | N17 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C7 | S11 | C10 | 0.2° | 0.3° |
| C8 | C7 | C14 | O15 | 172.0° | 179.6° |
| C8 | C7 | C14 | O16 | 9.5° | 0.4° |
| C7 | C8 | N17 | S18 | 148.3° | 145.0° |
| C7 | C8 | N17 | H17 | 28.3° | 35.0° |
| S11 | C7 | C8 | C9 | 0.2° | 0.4° |
| S11 | C7 | C8 | N17 | 179.4° | 179.9° |
| C7 | S11 | C10 | C9 | 0.2° | 0.2° |
| S11 | C7 | C14 | O15 | 8.0° | 0.0° |
| S11 | C7 | C14 | O16 | 170.6° | 180.0° |
| C14 | C7 | C8 | C9 | 179.9° | 180.0° |
| C14 | C7 | C8 | N17 | 0.5° | 0.3° |
| C14 | C7 | S11 | C10 | 179.8° | 180.0° |
| C7 | C14 | O15 | O16 | 178.5° | 180.0° |
| C7 | C14 | O15 | H15 | 178.5° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | S11 | 0.1° | 0.0° |
| C9 | C8 | N17 | S18 | 32.2° | 35.4° |
| C9 | C8 | N17 | H17 | 152.2° | 144.6° |
| N17 | C8 | C9 | C10 | 179.6° | 180.0° |
| N17 | C8 | C9 | H9 | 0.5° | 0.0° |
| C8 | N17 | S18 | H17 | 120.0° | 180.0° |
| C8 | N17 | S18 | C20 | 56.3° | 68.0° |
| C8 | N17 | S18 | O26 | 65.5° | 179.4° |
| C8 | N17 | S18 | O27 | 174.7° | 44.5° |
| H9 | C9 | C10 | S11 | 179.9° | 180.0° |
| O16 | C14 | O15 | H15 | 0.0° | 0.0° |
| N17 | S18 | C20 | O26 | 120.2° | 112.6° |
| N17 | S18 | C20 | O27 | 116.4° | 112.6° |
| N17 | S18 | O26 | O27 | 114.7° | 123.2° |
| N17 | S18 | C20 | C19 | 61.4° | 64.7° |
| N17 | S18 | C20 | C21 | 118.8° | 115.8° |
| H17 | N17 | S18 | C20 | 63.7° | 112.0° |
| H17 | N17 | S18 | O26 | 174.5° | 0.6° |
| H17 | N17 | S18 | O27 | 54.7° | 135.5° |
| C20 | S18 | O26 | O27 | 120.9° | 123.1° |
| S18 | C20 | C19 | C21 | 179.7° | 179.6° |
| S18 | C20 | C19 | C24 | 179.9° | 180.0° |
| S18 | C20 | C19 | C25 | 0.3° | 0.2° |
| S18 | C20 | C21 | C22 | 179.9° | 180.0° |
| S18 | C20 | C21 | H21 | 0.1° | 0.2° |
| O26 | S18 | C20 | C19 | 178.4° | 48.0° |
| O26 | S18 | C20 | C21 | 1.4° | 131.6° |
| O27 | S18 | C20 | C19 | 55.0° | 177.3° |
| O27 | S18 | C20 | C21 | 124.7° | 3.2° |
| C20 | C19 | C24 | C25 | 179.9° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.5° |
| C19 | C20 | C21 | H21 | 179.8° | 179.8° |
| C20 | C19 | C24 | C23 | 0.1° | 0.2° |
| C20 | C19 | C24 | H24 | 179.8° | 179.8° |
| C20 | C19 | C25 | H251 | 75.7° | 84.5° |
| C20 | C19 | C25 | H252 | 164.3° | 35.5° |
| C20 | C19 | C25 | H253 | 44.3° | 155.5° |
| C24 | C19 | C20 | C21 | 0.1° | 0.4° |
| C19 | C24 | C23 | C22 | 0.2° | 0.0° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C19 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C19 | C25 | H251 | 104.2° | 95.7° |
| C24 | C19 | C25 | H252 | 15.8° | 144.3° |
| C24 | C19 | C25 | H253 | 135.8° | 24.3° |
| C25 | C19 | C20 | C21 | 180.0° | 179.7° |
| C25 | C19 | C24 | C23 | 180.0° | 180.0° |
| C25 | C19 | C24 | H24 | 0.0° | 0.0° |
| C19 | C25 | H251 | H252 | 120.0° | 120.0° |
| C19 | C25 | H251 | H253 | 120.0° | 120.0° |
| C19 | C25 | H252 | H253 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.8° | 180.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 179.9° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
