TC0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.41Å | |
| C1 | C3 | sing | 1.53Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.44Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.37Å | |
| N2 | C11 | sing | 1.40Å | 1.36Å | |
| C11 | C12 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.34Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.23Å | Aromatic |
| N3 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.36Å | |
| C14 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.48Å | 1.40Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | O2 | sing | 1.36Å | 1.37Å | |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | HA | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O2 | HB | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O1 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 60.7° | 60.0° |
| C1 | C2 | C3 | 60.7° | 60.0° |
| C2 | C1 | H11C | 119.9° | 117.5° |
| C2 | C1 | H12C | 119.9° | 117.5° |
| C1 | C2 | H21C | 119.9° | 117.4° |
| C1 | C2 | H22C | 119.9° | 117.5° |
| C1 | C3 | C2 | 58.6° | 60.0° |
| C1 | C3 | N1 | 115.2° | 117.5° |
| C3 | C1 | H11C | 119.9° | 117.5° |
| C3 | C1 | H12C | 119.9° | 117.5° |
| C1 | C3 | H3 | 118.0° | 117.5° |
| C2 | C3 | N1 | 117.4° | 117.5° |
| C3 | C2 | H21C | 119.9° | 117.5° |
| C3 | C2 | H22C | 119.9° | 117.5° |
| C2 | C3 | H3 | 117.9° | 117.5° |
| C3 | N1 | C4 | 111.6° | 111.0° |
| N1 | C3 | H3 | 116.9° | 115.6° |
| C3 | N1 | H1 | 109.0° | 111.0° |
| N1 | C4 | C5 | 112.9° | 109.4° |
| C4 | N1 | H1 | 108.9° | 111.0° |
| N1 | C4 | H41C | 108.6° | 109.5° |
| N1 | C4 | H42C | 108.6° | 109.5° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | C10 | 121.5° | 119.9° |
| C5 | C4 | H41C | 108.6° | 109.5° |
| C5 | C4 | H42C | 108.6° | 109.5° |
| C6 | C5 | C10 | 118.2° | 120.1° |
| C5 | C6 | C7 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C5 | C10 | C9 | 121.0° | 120.1° |
| C5 | C10 | H10 | 119.5° | 120.0° |
| C6 | C7 | C8 | 121.8° | 119.9° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C7 | C8 | C9 | 117.1° | 119.8° |
| C7 | C8 | N2 | 115.8° | 120.1° |
| C8 | C7 | H7 | 119.1° | 120.0° |
| C10 | C9 | C8 | 121.0° | 119.9° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C8 | N2 | 127.1° | 120.1° |
| C8 | C9 | H9 | 119.5° | 120.1° |
| C8 | N2 | C11 | 127.2° | 120.0° |
| C8 | N2 | H2 | 116.4° | 120.0° |
| N2 | C11 | C12 | 134.6° | 125.8° |
| N2 | C11 | N4 | 117.9° | 125.8° |
| C11 | N2 | H2 | 116.4° | 120.0° |
| C12 | C11 | N4 | 107.5° | 108.4° |
| C11 | C12 | C13 | 105.2° | 107.8° |
| C11 | C12 | H12 | 127.4° | 126.1° |
| C11 | N4 | N3 | 110.2° | 108.5° |
| C12 | C13 | N3 | 107.4° | 107.5° |
| C12 | C13 | C14 | 128.7° | 126.3° |
| C13 | C12 | H12 | 127.4° | 126.1° |
| N4 | N3 | C13 | 109.6° | 107.9° |
| N4 | N3 | HA | 125.2° | 126.1° |
| N3 | C13 | C14 | 123.9° | 126.3° |
| C13 | N3 | HA | 125.2° | 126.1° |
| C13 | C14 | C19 | 120.6° | 120.0° |
| C13 | C14 | C15 | 122.7° | 120.0° |
| C19 | C14 | C15 | 116.6° | 120.0° |
| C14 | C19 | C18 | 122.3° | 120.0° |
| C14 | C19 | H19 | 118.9° | 120.0° |
| C14 | C15 | C16 | 121.4° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C18 | C19 | H19 | 118.9° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C17 | C16 | 117.9° | 120.0° |
| C18 | C17 | C20 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.0° |
| C16 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C20 | 121.5° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C17 | C20 | C21 | 116.6° | 120.1° |
| C17 | C20 | C25 | 125.2° | 120.1° |
| C21 | C20 | C25 | 118.2° | 119.8° |
| C20 | C21 | C22 | 121.8° | 119.9° |
| C20 | C21 | H21 | 119.1° | 120.0° |
| C20 | C25 | C24 | 120.4° | 119.8° |
| C20 | C25 | O1 | 118.2° | 120.1° |
| C21 | C22 | C23 | 119.9° | 120.2° |
| C22 | C21 | H21 | 119.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 119.9° |
| C22 | C23 | O2 | 118.2° | 119.9° |
| C22 | C23 | C24 | 119.7° | 120.2° |
| C23 | C22 | H22 | 120.1° | 119.9° |
| O2 | C23 | C24 | 122.2° | 119.9° |
| C23 | O2 | HB | 109.5° | 114.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | O1 | 121.4° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C25 | O1 | HC | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.5° | 115.6° |
| H21C | C2 | H22C | 109.4° | 115.6° |
| H41C | C4 | H42C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H11C | 109.7° | 107.5° |
| C2 | C1 | C3 | H12C | 109.7° | 107.5° |
| C1 | C2 | C3 | H21C | 109.7° | 107.4° |
| C1 | C2 | C3 | H22C | 109.7° | 107.5° |
| C2 | C1 | C3 | N1 | 108.0° | 107.5° |
| C2 | C1 | H11C | H12C | 144.3° | 145.7° |
| C1 | C2 | H21C | H22C | 144.4° | 145.6° |
| C2 | C1 | C3 | H3 | 107.3° | 107.5° |
| C1 | C3 | N1 | H3 | 145.1° | 145.7° |
| C1 | C3 | N1 | C4 | 175.8° | 155.0° |
| C3 | C1 | H11C | H12C | 144.3° | 145.7° |
| C1 | C3 | N1 | H1 | 55.4° | 31.1° |
| C2 | C3 | N1 | H3 | 148.8° | 145.7° |
| C2 | C3 | N1 | C4 | 118.1° | 136.4° |
| C3 | C2 | H21C | H22C | 144.4° | 145.7° |
| C2 | C3 | N1 | H1 | 121.6° | 99.7° |
| C3 | N1 | C4 | H1 | 120.3° | 123.9° |
| C3 | N1 | C4 | C5 | 172.9° | 180.0° |
| N1 | C3 | C1 | H11C | 142.4° | 145.0° |
| N1 | C3 | C1 | H12C | 1.7° | 0.0° |
| N1 | C3 | C2 | H21C | 5.4° | 0.1° |
| N1 | C3 | C2 | H22C | 146.1° | 145.0° |
| C3 | N1 | C4 | H41C | 66.6° | 60.0° |
| C3 | N1 | C4 | H42C | 52.4° | 60.0° |
| N1 | C4 | C5 | H41C | 120.5° | 120.0° |
| N1 | C4 | C5 | H42C | 120.5° | 120.0° |
| N1 | C4 | C5 | C6 | 60.4° | 90.0° |
| N1 | C4 | C5 | C10 | 120.7° | 90.3° |
| C4 | N1 | C3 | H3 | 30.7° | 9.3° |
| N1 | C4 | H41C | H42C | 118.4° | 120.1° |
| C4 | C5 | C6 | C10 | 178.9° | 179.7° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C10 | C9 | 179.3° | 180.0° |
| C5 | C4 | N1 | H1 | 52.6° | 56.1° |
| C5 | C4 | H41C | H42C | 118.4° | 120.0° |
| C4 | C5 | C6 | H6 | 0.6° | 0.0° |
| C4 | C5 | C10 | H10 | 0.7° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.3° |
| C6 | C5 | C4 | H41C | 179.1° | 30.0° |
| C6 | C5 | C4 | H42C | 60.1° | 150.0° |
| C6 | C5 | C10 | H10 | 179.7° | 179.8° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.3° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.4° | 0.1° |
| C10 | C5 | C4 | H41C | 0.2° | 149.7° |
| C10 | C5 | C4 | H42C | 118.8° | 29.7° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | H9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.2° |
| C6 | C7 | C8 | N2 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C7 | C8 | C9 | N2 | 179.0° | 179.7° |
| C7 | C8 | N2 | C11 | 160.4° | 154.5° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C7 | C8 | C9 | H9 | 179.5° | 179.7° |
| C7 | C8 | N2 | H2 | 19.6° | 25.4° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | N2 | 179.5° | 179.9° |
| C9 | C8 | N2 | C11 | 20.6° | 25.8° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 179.4° | 179.7° |
| C9 | C8 | N2 | H2 | 159.3° | 154.3° |
| C8 | N2 | C11 | H2 | 180.0° | 179.9° |
| C8 | N2 | C11 | C12 | 7.5° | 174.2° |
| C8 | N2 | C11 | N4 | 174.3° | 5.4° |
| N2 | C8 | C7 | H7 | 0.3° | 0.0° |
| N2 | C8 | C9 | H9 | 0.5° | 0.0° |
| N2 | C11 | C12 | N4 | 178.3° | 179.7° |
| N2 | C11 | C12 | C13 | 178.6° | 179.9° |
| N2 | C11 | N4 | N3 | 178.3° | 179.9° |
| N2 | C11 | C12 | H12 | 1.5° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | N4 | N3 | 0.3° | 0.3° |
| C11 | C12 | C13 | N3 | 0.7° | 0.2° |
| C11 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | C11 | N2 | H2 | 172.5° | 5.9° |
| N4 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | N4 | N3 | C13 | 0.8° | 0.2° |
| N4 | C11 | N2 | H2 | 5.7° | 174.4° |
| N4 | C11 | C12 | H12 | 179.8° | 179.8° |
| C11 | N4 | N3 | HA | 179.3° | 180.0° |
| C12 | C13 | N3 | N4 | 0.9° | 0.0° |
| C12 | C13 | N3 | C14 | 179.3° | 179.8° |
| C12 | C13 | C14 | C19 | 171.5° | 180.0° |
| C12 | C13 | C14 | C15 | 7.8° | 0.3° |
| C12 | C13 | N3 | HA | 179.1° | 179.8° |
| N4 | N3 | C13 | HA | 180.0° | 179.8° |
| N4 | N3 | C13 | C14 | 179.8° | 179.8° |
| N3 | C13 | C14 | C19 | 7.6° | 0.2° |
| N3 | C13 | C14 | C15 | 173.1° | 179.9° |
| N3 | C13 | C12 | H12 | 179.4° | 179.9° |
| C13 | C14 | C19 | C15 | 179.3° | 179.7° |
| C13 | C14 | C19 | C18 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 179.9° | 179.9° |
| C14 | C13 | C12 | H12 | 0.1° | 0.0° |
| C14 | C13 | N3 | HA | 0.2° | 0.0° |
| C13 | C14 | C19 | H19 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C14 | C15 | C16 | 0.5° | 0.2° |
| C19 | C14 | C15 | H15 | 179.5° | 179.7° |
| C14 | C19 | C18 | H18 | 179.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.8° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.7° | 0.1° |
| C15 | C14 | C19 | H19 | 179.2° | 179.8° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.4° | 0.3° |
| C19 | C18 | C17 | C20 | 178.1° | 180.0° |
| C18 | C17 | C16 | C15 | 1.6° | 0.3° |
| C18 | C17 | C16 | C20 | 176.7° | 179.8° |
| C18 | C17 | C20 | C21 | 123.2° | 50.0° |
| C18 | C17 | C20 | C25 | 55.0° | 129.7° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C16 | H16 | 178.4° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C20 | 178.4° | 179.9° |
| C16 | C17 | C20 | C21 | 53.5° | 130.3° |
| C16 | C17 | C20 | C25 | 128.3° | 50.0° |
| C17 | C16 | C15 | H15 | 179.3° | 180.0° |
| C16 | C17 | C18 | H18 | 178.6° | 179.7° |
| C17 | C20 | C21 | C25 | 178.3° | 179.7° |
| C17 | C20 | C21 | C22 | 179.4° | 179.9° |
| C17 | C20 | C25 | C24 | 178.9° | 179.8° |
| C17 | C20 | C25 | O1 | 1.2° | 0.0° |
| C20 | C17 | C18 | H18 | 1.9° | 0.1° |
| C20 | C17 | C16 | H16 | 1.7° | 0.0° |
| C17 | C20 | C21 | H21 | 0.6° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.1° |
| C21 | C20 | C25 | C24 | 0.7° | 0.5° |
| C21 | C20 | C25 | O1 | 179.3° | 179.7° |
| C20 | C21 | C22 | H22 | 179.2° | 180.0° |
| C25 | C20 | C21 | C22 | 1.0° | 0.2° |
| C20 | C25 | C24 | C23 | 0.2° | 0.5° |
| C20 | C25 | C24 | O1 | 179.9° | 179.8° |
| C25 | C20 | C21 | H21 | 179.0° | 179.8° |
| C20 | C25 | C24 | H24 | 179.8° | 179.7° |
| C20 | C25 | O1 | HC | 180.0° | 90.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | O2 | 179.7° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C23 | O2 | C24 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C23 | C22 | C21 | H21 | 179.2° | 179.9° |
| C22 | C23 | O2 | HB | 180.0° | 90.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| O2 | C23 | C24 | C25 | 180.0° | 179.8° |
| O2 | C23 | C22 | H22 | 0.3° | 0.0° |
| O2 | C23 | C24 | H24 | 0.0° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | O1 | 179.9° | 179.7° |
| C24 | C23 | C22 | H22 | 179.8° | 180.0° |
| C24 | C23 | O2 | HB | 0.1° | 90.0° |
| C24 | C25 | O1 | HC | 0.1° | 89.8° |
| O1 | C25 | C24 | H24 | 0.1° | 0.1° |
| H11C | C1 | C2 | H21C | 140.7° | 145.0° |
| H11C | C1 | C2 | H22C | 0.0° | 0.0° |
| H11C | C1 | C3 | H3 | 2.4° | 0.0° |
| H12C | C1 | C2 | H21C | 0.0° | 0.0° |
| H12C | C1 | C2 | H22C | 140.6° | 145.0° |
| H12C | C1 | C3 | H3 | 143.0° | 145.0° |
| H21C | C2 | C3 | H3 | 143.0° | 145.1° |
| H22C | C2 | C3 | H3 | 2.3° | 0.0° |
| H3 | C3 | N1 | H1 | 89.7° | 114.6° |
| H1 | N1 | C4 | H41C | 173.1° | 176.1° |
| H1 | N1 | C4 | H42C | 67.9° | 63.9° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| H10 | C10 | C9 | H9 | 0.4° | 0.1° |
| H19 | C19 | C18 | H18 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.7° | 0.1° |
| H21 | C21 | C22 | H22 | 0.8° | 0.0° |
