6GX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.39Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C4 | sing | 1.36Å | 1.40Å | |
| O | C3 | sing | 1.43Å | 1.40Å | |
| C4 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.44Å | |
| N | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| N1 | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C1 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.48Å | 1.54Å | |
| C11 | O2 | doub | 1.21Å | 1.18Å | |
| C11 | N2 | sing | 1.35Å | 1.46Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H28 | sing | 1.08Å | 1.08Å | |
| C21 | H29 | sing | 1.08Å | 1.08Å | |
| C20 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C4 | 120.4° | 119.2° |
| C14 | C13 | C7 | 120.0° | 118.6° |
| C14 | C13 | H16 | 120.0° | 120.7° |
| C13 | C14 | H17 | 119.8° | 120.4° |
| C14 | C4 | O | 119.2° | 119.6° |
| C14 | C4 | N | 119.7° | 120.7° |
| C4 | C14 | H17 | 119.8° | 120.4° |
| C13 | C7 | C8 | 120.6° | 120.4° |
| C13 | C7 | C5 | 119.4° | 119.2° |
| C7 | C13 | H16 | 120.0° | 120.7° |
| C16 | C15 | C2 | 119.9° | 120.2° |
| C15 | C16 | C17 | 119.9° | 120.2° |
| C16 | C15 | H20 | 120.1° | 119.9° |
| C15 | C16 | H21 | 120.1° | 119.9° |
| C15 | C2 | C3 | 120.0° | 119.9° |
| C15 | C2 | C1 | 119.9° | 120.2° |
| C2 | C15 | H20 | 120.0° | 119.9° |
| C16 | C17 | C18 | 121.2° | 119.8° |
| C17 | C16 | H21 | 120.1° | 119.9° |
| C16 | C17 | H22 | 119.4° | 120.1° |
| C4 | O | C3 | 117.4° | 117.0° |
| O | C4 | N | 121.1° | 119.6° |
| O | C3 | C2 | 110.4° | 109.5° |
| O | C3 | H18 | 109.2° | 109.5° |
| O | C3 | H19 | 109.2° | 109.5° |
| C4 | N | C5 | 119.9° | 121.6° |
| C8 | C7 | C5 | 120.0° | 120.4° |
| C7 | C8 | N1 | 111.1° | 109.4° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C7 | C8 | H12 | 109.1° | 109.5° |
| C7 | C5 | N | 120.6° | 120.7° |
| C7 | C5 | O1 | 119.1° | 119.6° |
| C8 | N1 | C9 | 107.4° | 110.9° |
| C8 | N1 | H9 | 110.0° | 111.0° |
| N1 | C8 | H11 | 109.0° | 109.5° |
| N1 | C8 | H12 | 109.1° | 109.5° |
| N | C5 | O1 | 120.3° | 119.6° |
| C5 | O1 | C6 | 113.9° | 117.0° |
| C3 | C2 | C1 | 120.1° | 120.0° |
| C2 | C3 | H18 | 109.2° | 109.5° |
| C2 | C3 | H19 | 109.2° | 109.4° |
| C2 | C1 | C18 | 120.8° | 119.9° |
| C2 | C1 | C | 118.1° | 120.1° |
| O1 | C6 | H13 | 109.5° | 109.4° |
| O1 | C6 | H14 | 109.5° | 109.5° |
| O1 | C6 | H15 | 109.5° | 109.5° |
| C17 | C18 | C1 | 118.5° | 119.8° |
| C17 | C18 | C19 | 116.8° | 120.1° |
| C18 | C17 | H22 | 119.4° | 120.0° |
| C12 | C11 | O2 | 118.0° | 120.0° |
| C12 | C11 | N2 | 124.6° | 120.0° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.4° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| N1 | C9 | C10 | 105.1° | 109.4° |
| N1 | C9 | H7 | 110.6° | 109.5° |
| N1 | C9 | H8 | 110.6° | 109.5° |
| C9 | N1 | H9 | 110.0° | 111.0° |
| C9 | C10 | N2 | 114.4° | 109.4° |
| C9 | C10 | H5 | 108.2° | 109.5° |
| C9 | C10 | H6 | 108.2° | 109.5° |
| C10 | C9 | H7 | 110.5° | 109.4° |
| C10 | C9 | H8 | 110.6° | 109.5° |
| C18 | C1 | C | 121.1° | 120.1° |
| C1 | C18 | C19 | 124.8° | 120.1° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.4° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C18 | C19 | C20 | 117.7° | 120.1° |
| C18 | C19 | C24 | 122.7° | 120.1° |
| O2 | C11 | N2 | 117.4° | 120.1° |
| C11 | N2 | C10 | 127.3° | 120.0° |
| C11 | N2 | H4 | 116.3° | 120.0° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C20 | C19 | C24 | 119.5° | 119.8° |
| C19 | C20 | H30 | 119.8° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C20 | C21 | H29 | 120.0° | 120.0° |
| C21 | C20 | H30 | 119.8° | 120.1° |
| C10 | N2 | H4 | 116.3° | 120.0° |
| N2 | C10 | H5 | 108.2° | 109.4° |
| N2 | C10 | H6 | 108.2° | 109.4° |
| C19 | C24 | C23 | 119.8° | 119.9° |
| C19 | C24 | H26 | 120.1° | 120.2° |
| C21 | C22 | C23 | 120.0° | 120.2° |
| C21 | C22 | H28 | 120.0° | 120.0° |
| C22 | C21 | H29 | 120.0° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C23 | C24 | H26 | 120.1° | 120.0° |
| C24 | C23 | H27 | 119.9° | 120.0° |
| C22 | C23 | H27 | 119.9° | 119.9° |
| C23 | C22 | H28 | 120.0° | 119.8° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.4° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
| H13 | C6 | H15 | 109.5° | 109.5° |
| H14 | C6 | H15 | 109.4° | 109.5° |
| H18 | C3 | H19 | 109.4° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.4° |
| H24 | C | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C4 | H17 | 180.0° | 179.9° |
| C14 | C13 | C7 | H16 | 180.0° | 180.0° |
| C13 | C14 | C4 | O | 179.7° | 179.9° |
| C13 | C14 | C4 | N | 0.9° | 0.3° |
| C14 | C13 | C7 | C8 | 179.0° | 179.9° |
| C14 | C13 | C7 | C5 | 0.5° | 0.2° |
| C4 | C14 | C13 | C7 | 0.2° | 0.1° |
| C14 | C4 | O | N | 179.3° | 179.7° |
| C14 | C4 | O | C3 | 150.9° | 180.0° |
| C14 | C4 | N | C5 | 0.8° | 0.3° |
| C4 | C14 | C13 | H16 | 179.8° | 180.0° |
| C13 | C7 | C8 | C5 | 178.5° | 179.7° |
| C13 | C7 | C8 | N1 | 77.8° | 100.3° |
| C13 | C7 | C5 | N | 0.7° | 0.3° |
| C13 | C7 | C5 | O1 | 179.3° | 179.7° |
| C13 | C7 | C8 | H11 | 162.0° | 139.8° |
| C13 | C7 | C8 | H12 | 42.5° | 19.7° |
| C7 | C13 | C14 | H17 | 179.8° | 180.0° |
| C16 | C15 | C2 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C16 | C15 | C2 | C3 | 179.7° | 180.0° |
| C16 | C15 | C2 | C1 | 0.5° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H22 | 179.9° | 180.0° |
| C2 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C2 | C3 | O | 25.3° | 0.3° |
| C15 | C2 | C3 | C1 | 179.9° | 179.7° |
| C15 | C2 | C1 | C18 | 0.3° | 0.5° |
| C15 | C2 | C1 | C | 179.7° | 179.8° |
| C15 | C2 | C3 | H18 | 94.9° | 119.7° |
| C15 | C2 | C3 | H19 | 145.5° | 120.3° |
| C2 | C15 | C16 | H21 | 179.6° | 180.0° |
| C16 | C17 | C18 | H22 | 180.0° | 180.0° |
| C16 | C17 | C18 | C1 | 0.2° | 0.2° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C17 | C16 | C15 | H20 | 179.6° | 180.0° |
| O | C4 | N | C5 | 179.9° | 180.0° |
| C4 | O | C3 | C2 | 163.7° | 180.0° |
| O | C4 | C14 | H17 | 0.3° | 0.0° |
| C4 | O | C3 | H18 | 76.1° | 60.0° |
| C4 | O | C3 | H19 | 43.6° | 60.0° |
| C3 | O | C4 | N | 29.8° | 0.2° |
| O | C3 | C2 | H18 | 120.2° | 120.0° |
| O | C3 | C2 | H19 | 120.2° | 120.0° |
| O | C3 | C2 | C1 | 154.6° | 180.0° |
| O | C3 | H18 | H19 | 119.6° | 120.0° |
| C4 | N | C5 | C7 | 0.0° | 0.0° |
| C4 | N | C5 | O1 | 180.0° | 180.0° |
| N | C4 | C14 | H17 | 179.1° | 179.8° |
| C7 | C8 | N1 | H11 | 120.3° | 120.0° |
| C7 | C8 | N1 | H12 | 120.3° | 120.0° |
| C8 | C7 | C5 | N | 179.2° | 180.0° |
| C8 | C7 | C5 | O1 | 0.8° | 0.0° |
| C7 | C8 | N1 | C9 | 146.0° | 180.0° |
| C7 | C8 | N1 | H9 | 94.4° | 56.1° |
| C7 | C8 | H11 | H12 | 119.2° | 120.0° |
| C8 | C7 | C13 | H16 | 1.0° | 0.0° |
| C5 | C7 | C8 | N1 | 103.7° | 80.0° |
| C7 | C5 | N | O1 | 179.9° | 180.0° |
| C7 | C5 | O1 | C6 | 174.5° | 180.0° |
| C5 | C7 | C8 | H11 | 16.5° | 40.0° |
| C5 | C7 | C8 | H12 | 136.0° | 160.0° |
| C5 | C7 | C13 | H16 | 179.5° | 179.8° |
| C8 | N1 | C9 | H9 | 119.7° | 123.9° |
| C8 | N1 | C9 | C10 | 169.8° | 180.0° |
| C8 | N1 | C9 | H7 | 50.5° | 60.0° |
| C8 | N1 | C9 | H8 | 70.8° | 60.0° |
| N1 | C8 | H11 | H12 | 119.2° | 120.0° |
| N | C5 | O1 | C6 | 5.6° | 0.0° |
| C5 | O1 | C6 | H13 | 180.0° | 180.0° |
| C5 | O1 | C6 | H14 | 60.0° | 60.1° |
| C5 | O1 | C6 | H15 | 60.0° | 60.0° |
| C3 | C2 | C1 | C18 | 179.9° | 179.8° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C2 | C3 | H18 | H19 | 119.6° | 120.0° |
| C3 | C2 | C15 | H20 | 0.3° | 0.0° |
| C2 | C1 | C18 | C17 | 0.1° | 0.5° |
| C2 | C1 | C18 | C | 179.4° | 179.7° |
| C2 | C1 | C18 | C19 | 179.5° | 179.7° |
| C1 | C2 | C3 | H18 | 85.3° | 60.0° |
| C1 | C2 | C3 | H19 | 34.4° | 60.0° |
| C1 | C2 | C15 | H20 | 179.5° | 179.7° |
| C2 | C1 | C | H23 | 90.2° | 92.9° |
| C2 | C1 | C | H24 | 149.7° | 147.1° |
| C2 | C1 | C | H25 | 29.7° | 27.1° |
| O1 | C6 | H13 | H14 | 120.0° | 120.0° |
| O1 | C6 | H13 | H15 | 120.0° | 120.0° |
| O1 | C6 | H14 | H15 | 120.0° | 120.0° |
| C17 | C18 | C1 | C19 | 179.5° | 179.8° |
| C17 | C18 | C1 | C | 179.4° | 179.8° |
| C17 | C18 | C19 | C20 | 58.0° | 55.7° |
| C17 | C18 | C19 | C24 | 119.6° | 124.0° |
| C18 | C17 | C16 | H21 | 179.9° | 180.0° |
| C12 | C11 | O2 | N2 | 179.5° | 179.9° |
| C12 | C11 | N2 | C10 | 1.6° | 180.0° |
| C11 | C12 | H1 | H2 | 120.0° | 120.0° |
| C11 | C12 | H1 | H3 | 120.0° | 120.1° |
| C11 | C12 | H2 | H3 | 120.0° | 120.1° |
| C12 | C11 | N2 | H4 | 178.5° | 0.1° |
| N1 | C9 | C10 | H7 | 119.3° | 120.0° |
| N1 | C9 | C10 | H8 | 119.3° | 120.0° |
| N1 | C9 | C10 | N2 | 113.1° | 180.0° |
| N1 | C9 | C10 | H5 | 7.7° | 60.1° |
| N1 | C9 | C10 | H6 | 126.2° | 60.0° |
| N1 | C9 | H7 | H8 | 122.0° | 120.0° |
| C9 | N1 | C8 | H11 | 25.7° | 60.0° |
| C9 | N1 | C8 | H12 | 93.8° | 60.0° |
| C9 | C10 | N2 | C11 | 59.5° | 180.0° |
| C9 | C10 | N2 | H5 | 120.8° | 120.0° |
| C9 | C10 | N2 | H6 | 120.7° | 120.0° |
| C9 | C10 | N2 | H4 | 120.5° | 0.0° |
| C9 | C10 | H5 | H6 | 117.7° | 120.1° |
| C10 | C9 | H7 | H8 | 122.0° | 120.0° |
| C10 | C9 | N1 | H9 | 70.5° | 56.1° |
| C1 | C18 | C19 | C20 | 121.4° | 124.1° |
| C1 | C18 | C19 | C24 | 60.9° | 56.2° |
| C1 | C18 | C17 | H22 | 179.8° | 179.8° |
| C18 | C1 | C | H23 | 90.3° | 86.9° |
| C18 | C1 | C | H24 | 29.7° | 33.2° |
| C18 | C1 | C | H25 | 149.7° | 153.1° |
| C | C1 | C18 | C19 | 0.1° | 0.0° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C18 | C19 | C20 | C24 | 177.7° | 179.7° |
| C18 | C19 | C20 | C21 | 178.5° | 179.7° |
| C18 | C19 | C24 | C23 | 178.6° | 180.0° |
| C19 | C18 | C17 | H22 | 0.3° | 0.0° |
| C18 | C19 | C24 | H26 | 1.4° | 0.0° |
| C18 | C19 | C20 | H30 | 1.5° | 0.0° |
| O2 | C11 | N2 | C10 | 179.0° | 0.1° |
| O2 | C11 | C12 | H1 | 0.0° | 90.0° |
| O2 | C11 | C12 | H2 | 120.0° | 150.0° |
| O2 | C11 | C12 | H3 | 120.0° | 30.0° |
| O2 | C11 | N2 | H4 | 1.0° | 180.0° |
| C11 | N2 | C10 | H4 | 180.0° | 179.9° |
| N2 | C11 | C12 | H1 | 179.5° | 90.0° |
| N2 | C11 | C12 | H2 | 59.5° | 29.9° |
| N2 | C11 | C12 | H3 | 60.5° | 150.0° |
| C11 | N2 | C10 | H5 | 61.3° | 60.0° |
| C11 | N2 | C10 | H6 | 179.8° | 60.0° |
| C19 | C20 | C21 | H30 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.6° |
| C20 | C19 | C24 | C23 | 1.0° | 0.3° |
| C20 | C19 | C24 | H26 | 179.0° | 179.7° |
| C19 | C20 | C21 | H29 | 179.7° | 179.7° |
| C21 | C20 | C19 | C24 | 0.8° | 0.6° |
| C20 | C21 | C22 | H29 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C20 | C21 | C22 | H28 | 179.9° | 179.8° |
| N2 | C10 | H5 | H6 | 117.8° | 120.0° |
| N2 | C10 | C9 | H7 | 127.6° | 60.0° |
| N2 | C10 | C9 | H8 | 6.3° | 60.0° |
| C19 | C24 | C23 | H26 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 0.7° | 0.0° |
| C19 | C24 | C23 | H27 | 179.3° | 180.0° |
| C24 | C19 | C20 | H30 | 179.2° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H28 | 180.0° | 180.0° |
| C21 | C22 | C23 | H27 | 179.9° | 180.0° |
| C22 | C21 | C20 | H30 | 179.7° | 179.7° |
| C24 | C23 | C22 | H27 | 180.0° | 180.0° |
| C24 | C23 | C22 | H28 | 179.9° | 180.0° |
| C22 | C23 | C24 | H26 | 179.3° | 180.0° |
| C23 | C22 | C21 | H29 | 180.0° | 180.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | N2 | C10 | H5 | 118.7° | 119.9° |
| H4 | N2 | C10 | H6 | 0.2° | 120.0° |
| H5 | C10 | C9 | H7 | 111.7° | 180.0° |
| H5 | C10 | C9 | H8 | 127.0° | 59.9° |
| H6 | C10 | C9 | H7 | 6.8° | 60.0° |
| H6 | C10 | C9 | H8 | 114.5° | 180.0° |
| H7 | C9 | N1 | H9 | 170.2° | 63.9° |
| H8 | C9 | N1 | H9 | 48.9° | 176.1° |
| H9 | N1 | C8 | H11 | 145.4° | 63.9° |
| H9 | N1 | C8 | H12 | 25.9° | 176.1° |
| H13 | C6 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | C14 | H17 | 0.3° | 0.0° |
| H20 | C15 | C16 | H21 | 0.4° | 0.0° |
| H21 | C16 | C17 | H22 | 0.1° | 0.0° |
| H23 | C | H24 | H25 | 120.0° | 119.9° |
| H26 | C24 | C23 | H27 | 0.7° | 0.0° |
| H27 | C23 | C22 | H28 | 0.1° | 0.0° |
| H28 | C22 | C21 | H29 | 0.1° | 0.0° |
| H29 | C21 | C20 | H30 | 0.3° | 0.0° |
