6Q2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | N4 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N4 | C5 | sing | 1.35Å | 1.34Å | |
| C1 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| N10 | C9 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C5 | O24 | doub | 1.22Å | 1.25Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N17 | sing | 1.39Å | 1.37Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.39Å | |
| C18 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | O25 | sing | 1.36Å | 1.38Å | |
| C26 | O25 | sing | 1.43Å | 1.43Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | N4 | 108.0° | 110.9° |
| C3 | C2 | C1 | 109.5° | 109.9° |
| C2 | C3 | H3 | 109.8° | 109.2° |
| C2 | C3 | H4 | 109.8° | 109.2° |
| C3 | C2 | H8 | 109.5° | 109.4° |
| C3 | C2 | H9 | 109.5° | 109.4° |
| C3 | N4 | C5 | 121.8° | 121.0° |
| N4 | C3 | H3 | 109.9° | 109.1° |
| N4 | C3 | H4 | 109.8° | 109.4° |
| C3 | N4 | H10 | 119.1° | 119.4° |
| C2 | C1 | N10 | 120.2° | 120.7° |
| C2 | C1 | C6 | 119.5° | 118.8° |
| C1 | C2 | H8 | 109.5° | 109.2° |
| C1 | C2 | H9 | 109.5° | 109.6° |
| N4 | C5 | C6 | 118.4° | 119.1° |
| N4 | C5 | O24 | 124.9° | 120.4° |
| C5 | N4 | H10 | 119.1° | 119.5° |
| N10 | C1 | C6 | 120.3° | 120.4° |
| C1 | N10 | C9 | 120.1° | 121.9° |
| C1 | C6 | C5 | 116.0° | 119.2° |
| C1 | C6 | C7 | 122.0° | 119.5° |
| N10 | C9 | C11 | 118.1° | 119.4° |
| N10 | C9 | C8 | 121.4° | 121.2° |
| C13 | C12 | C11 | 118.8° | 119.9° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C13 | C12 | H2 | 120.6° | 120.0° |
| C12 | C13 | H5 | 119.4° | 119.9° |
| C12 | C11 | C9 | 121.6° | 120.1° |
| C12 | C11 | C16 | 119.1° | 119.7° |
| C11 | C12 | H2 | 120.6° | 120.1° |
| C6 | C5 | O24 | 116.4° | 120.5° |
| C5 | C6 | C7 | 121.9° | 121.3° |
| C13 | C14 | C15 | 120.7° | 120.3° |
| C14 | C13 | H5 | 119.4° | 120.0° |
| C13 | C14 | H6 | 119.6° | 119.8° |
| C6 | C7 | C8 | 117.3° | 117.9° |
| C6 | C7 | N17 | 120.8° | 121.0° |
| C11 | C9 | C8 | 120.4° | 119.4° |
| C9 | C11 | C16 | 119.1° | 120.1° |
| C9 | C8 | C7 | 118.9° | 119.0° |
| C9 | C8 | H11 | 120.5° | 120.5° |
| C11 | C16 | C15 | 121.6° | 119.9° |
| C11 | C16 | H1 | 119.2° | 120.1° |
| C14 | C15 | C16 | 118.5° | 120.1° |
| C15 | C14 | H6 | 119.6° | 119.9° |
| C14 | C15 | H7 | 120.8° | 120.0° |
| C8 | C7 | N17 | 121.9° | 121.1° |
| C7 | C8 | H11 | 120.5° | 120.5° |
| C7 | N17 | C18 | 127.2° | 120.0° |
| C7 | N17 | H12 | 116.4° | 120.0° |
| C15 | C16 | H1 | 119.2° | 120.1° |
| C16 | C15 | H7 | 120.8° | 119.9° |
| N17 | C18 | C23 | 123.5° | 120.1° |
| N17 | C18 | C19 | 117.3° | 120.0° |
| C18 | N17 | H12 | 116.4° | 120.0° |
| C23 | C18 | C19 | 119.2° | 119.9° |
| C18 | C23 | C22 | 120.4° | 120.0° |
| C18 | C23 | H19 | 119.8° | 119.9° |
| C18 | C19 | C20 | 121.0° | 119.9° |
| C18 | C19 | H13 | 119.5° | 120.1° |
| C23 | C22 | C21 | 119.0° | 120.1° |
| C23 | C22 | H18 | 120.5° | 119.9° |
| C22 | C23 | H19 | 119.8° | 120.1° |
| C19 | C20 | C21 | 118.5° | 120.0° |
| C19 | C20 | O25 | 121.2° | 120.0° |
| C20 | C19 | H13 | 119.5° | 120.1° |
| C22 | C21 | C20 | 121.8° | 120.1° |
| C22 | C21 | H17 | 119.1° | 119.9° |
| C21 | C22 | H18 | 120.5° | 120.0° |
| C21 | C20 | O25 | 120.3° | 120.0° |
| C20 | C21 | H17 | 119.1° | 120.0° |
| C20 | O25 | C26 | 124.1° | 117.0° |
| O25 | C26 | H14 | 109.5° | 109.5° |
| O25 | C26 | H15 | 109.4° | 109.5° |
| O25 | C26 | H16 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.1° |
| H8 | C2 | H9 | 109.5° | 109.4° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | N4 | H3 | 119.8° | 120.3° |
| C2 | C3 | N4 | H4 | 119.8° | 120.5° |
| C3 | C2 | C1 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | H9 | 120.0° | 120.2° |
| C2 | C3 | N4 | C5 | 33.0° | 38.3° |
| C3 | C2 | C1 | N10 | 139.7° | 145.9° |
| C3 | C2 | C1 | C6 | 38.5° | 34.2° |
| C2 | C3 | H3 | H4 | 120.6° | 119.2° |
| C3 | C2 | H8 | H9 | 120.0° | 119.8° |
| C2 | C3 | N4 | H10 | 147.0° | 142.3° |
| N4 | C3 | C2 | C1 | 54.4° | 51.5° |
| C3 | N4 | C5 | H10 | 180.0° | 179.4° |
| C3 | N4 | C5 | C6 | 9.7° | 3.3° |
| C3 | N4 | C5 | O24 | 164.7° | 176.8° |
| N4 | C3 | H3 | H4 | 120.7° | 119.5° |
| N4 | C3 | C2 | H8 | 65.6° | 171.4° |
| N4 | C3 | C2 | H9 | 174.4° | 68.8° |
| C2 | C1 | N10 | C6 | 178.2° | 179.9° |
| C2 | C1 | N10 | C9 | 178.7° | 179.8° |
| C2 | C1 | C6 | C5 | 3.8° | 0.2° |
| C2 | C1 | C6 | C7 | 179.9° | 179.9° |
| C1 | C2 | C3 | H3 | 65.4° | 171.7° |
| C1 | C2 | C3 | H4 | 174.2° | 69.1° |
| C1 | C2 | H8 | H9 | 120.0° | 119.9° |
| N4 | C5 | C6 | C1 | 29.8° | 17.4° |
| N4 | C5 | C6 | O24 | 174.9° | 179.9° |
| N4 | C5 | C6 | C7 | 154.0° | 162.3° |
| C5 | N4 | C3 | H3 | 86.8° | 158.5° |
| C5 | N4 | C3 | H4 | 152.7° | 82.2° |
| N10 | C1 | C6 | C5 | 178.0° | 179.9° |
| N10 | C1 | C6 | C7 | 1.9° | 0.2° |
| C1 | N10 | C9 | C11 | 176.8° | 180.0° |
| C1 | N10 | C9 | C8 | 1.1° | 0.3° |
| N10 | C1 | C2 | H8 | 100.3° | 25.9° |
| N10 | C1 | C2 | H9 | 19.7° | 93.8° |
| C6 | C1 | N10 | C9 | 0.5° | 0.1° |
| C1 | C6 | C5 | C7 | 176.1° | 179.7° |
| C1 | C6 | C5 | O24 | 145.1° | 162.6° |
| C1 | C6 | C7 | C8 | 1.5° | 0.2° |
| C1 | C6 | C7 | N17 | 179.3° | 179.9° |
| C6 | C1 | C2 | H8 | 81.5° | 154.2° |
| C6 | C1 | C2 | H9 | 158.5° | 86.1° |
| N10 | C9 | C11 | C12 | 29.9° | 180.0° |
| N10 | C9 | C11 | C8 | 175.8° | 179.7° |
| N10 | C9 | C11 | C16 | 145.3° | 0.3° |
| N10 | C9 | C8 | C7 | 1.5° | 0.3° |
| N10 | C9 | C8 | H11 | 178.6° | 179.7° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C9 | 177.5° | 180.0° |
| C13 | C12 | C11 | C16 | 2.3° | 0.3° |
| C12 | C13 | C14 | C15 | 0.3° | 0.2° |
| C12 | C13 | C14 | H6 | 179.7° | 179.9° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C9 | C16 | 175.2° | 179.7° |
| C12 | C11 | C9 | C8 | 154.3° | 0.3° |
| C12 | C11 | C16 | C15 | 1.9° | 0.3° |
| C12 | C11 | C16 | H1 | 178.1° | 179.7° |
| C11 | C12 | C13 | H5 | 178.8° | 180.0° |
| C5 | C6 | C7 | C8 | 177.4° | 179.9° |
| C5 | C6 | C7 | N17 | 3.5° | 0.4° |
| C6 | C5 | N4 | H10 | 170.3° | 177.3° |
| O24 | C5 | C6 | C7 | 31.1° | 17.7° |
| O24 | C5 | N4 | H10 | 15.3° | 2.6° |
| C13 | C14 | C15 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.7° | 0.2° |
| C14 | C13 | C12 | H2 | 178.8° | 179.9° |
| C13 | C14 | C15 | H7 | 179.3° | 179.8° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | N17 | 179.1° | 179.7° |
| C6 | C7 | N17 | C18 | 154.6° | 172.1° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C6 | C7 | N17 | H12 | 25.4° | 7.9° |
| C11 | C9 | C8 | C7 | 177.1° | 180.0° |
| C9 | C11 | C16 | C15 | 177.3° | 180.0° |
| C9 | C11 | C16 | H1 | 2.8° | 0.0° |
| C9 | C11 | C12 | H2 | 2.6° | 0.0° |
| C11 | C9 | C8 | H11 | 2.9° | 0.0° |
| C8 | C9 | C11 | C16 | 30.5° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | N17 | 179.0° | 179.7° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C11 | C12 | H2 | 177.8° | 179.7° |
| C11 | C16 | C15 | H7 | 179.5° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H1 | 179.6° | 180.0° |
| C15 | C14 | C13 | H5 | 179.7° | 179.7° |
| C8 | C7 | N17 | C18 | 24.5° | 7.7° |
| C8 | C7 | N17 | H12 | 155.5° | 172.4° |
| C7 | N17 | C18 | H12 | 180.0° | 180.0° |
| C7 | N17 | C18 | C23 | 27.7° | 138.9° |
| C7 | N17 | C18 | C19 | 154.4° | 41.3° |
| N17 | C7 | C8 | H11 | 1.0° | 0.3° |
| C16 | C15 | C14 | H6 | 179.3° | 180.0° |
| N17 | C18 | C23 | C19 | 177.9° | 179.8° |
| N17 | C18 | C23 | C22 | 179.2° | 179.7° |
| N17 | C18 | C19 | C20 | 178.8° | 179.8° |
| N17 | C18 | C19 | H13 | 1.2° | 0.2° |
| N17 | C18 | C23 | H19 | 0.8° | 0.3° |
| C18 | C23 | C22 | H19 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.8° | 0.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C18 | N17 | H12 | 152.3° | 41.2° |
| C23 | C18 | C19 | H13 | 179.2° | 180.0° |
| C18 | C23 | C22 | H18 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 1.3° | 0.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C18 | C19 | C20 | O25 | 179.7° | 179.9° |
| C19 | C18 | N17 | H12 | 25.6° | 138.6° |
| C19 | C18 | C23 | H19 | 178.7° | 180.0° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 1.6° | 0.0° |
| C23 | C22 | C21 | H17 | 178.4° | 180.0° |
| C19 | C20 | C21 | C22 | 2.2° | 0.1° |
| C19 | C20 | C21 | O25 | 178.7° | 179.9° |
| C19 | C20 | O25 | C26 | 19.0° | 180.0° |
| C19 | C20 | C21 | H17 | 177.9° | 180.0° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C22 | C21 | C20 | O25 | 179.1° | 180.0° |
| C21 | C22 | C23 | H19 | 179.9° | 180.0° |
| C21 | C20 | O25 | C26 | 162.3° | 0.1° |
| C21 | C20 | C19 | H13 | 179.1° | 180.0° |
| C20 | C21 | C22 | H18 | 178.4° | 180.0° |
| O25 | C20 | C19 | H13 | 0.3° | 0.1° |
| C20 | O25 | C26 | H14 | 180.0° | 60.0° |
| C20 | O25 | C26 | H15 | 60.0° | 180.0° |
| C20 | O25 | C26 | H16 | 60.0° | 60.0° |
| O25 | C20 | C21 | H17 | 0.9° | 0.1° |
| O25 | C26 | H14 | H15 | 120.0° | 120.0° |
| O25 | C26 | H14 | H16 | 120.0° | 120.0° |
| O25 | C26 | H15 | H16 | 120.0° | 120.0° |
| H1 | C16 | C15 | H7 | 0.4° | 0.0° |
| H2 | C12 | C13 | H5 | 1.1° | 0.0° |
| H3 | C3 | C2 | H8 | 174.6° | 68.4° |
| H3 | C3 | C2 | H9 | 54.6° | 51.4° |
| H3 | C3 | N4 | H10 | 93.2° | 22.0° |
| H4 | C3 | C2 | H8 | 54.2° | 50.8° |
| H4 | C3 | C2 | H9 | 65.8° | 170.6° |
| H4 | C3 | N4 | H10 | 27.3° | 97.2° |
| H5 | C13 | C14 | H6 | 0.3° | 0.0° |
| H6 | C14 | C15 | H7 | 0.7° | 0.1° |
| H14 | C26 | H15 | H16 | 120.0° | 120.0° |
| H17 | C21 | C22 | H18 | 1.6° | 0.0° |
| H18 | C22 | C23 | H19 | 0.1° | 0.0° |
