3GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| O18 | C15 | sing | 1.36Å | 1.38Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.50Å | Aromatic |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| O20 | C16 | sing | 1.36Å | 1.38Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C22 | doub | 1.35Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | O23 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| C25 | N24 | doub | 1.30Å | 1.36Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| O23 | N24 | sing | 1.21Å | 1.44Å | Aromatic |
| C10 | N9 | sing | 1.35Å | 1.34Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| N9 | C1 | sing | 1.40Å | 1.37Å | |
| CL8 | C2 | sing | 1.74Å | 1.79Å | |
| C1 | C2 | doub | 1.39Å | 1.48Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| CL7 | C6 | sing | 1.74Å | 1.77Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N9 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O18 | C15 | 124.7° | 117.0° |
| O18 | C19 | H5 | 109.5° | 109.5° |
| O18 | C19 | H6 | 109.5° | 109.5° |
| O18 | C19 | H7 | 109.5° | 109.4° |
| O18 | C15 | C14 | 122.7° | 119.9° |
| O18 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | C16 | 117.6° | 120.1° |
| C15 | C14 | C13 | 121.2° | 120.1° |
| C15 | C14 | H8 | 119.4° | 119.9° |
| C15 | C16 | O20 | 120.8° | 120.0° |
| C15 | C16 | C17 | 118.7° | 120.0° |
| C21 | O20 | C16 | 124.0° | 117.0° |
| O20 | C21 | C22 | 110.5° | 109.4° |
| O20 | C21 | H10 | 109.2° | 109.5° |
| O20 | C21 | H11 | 109.2° | 109.5° |
| O20 | C16 | C17 | 120.5° | 120.0° |
| C21 | C22 | C26 | 128.3° | 126.7° |
| C21 | C22 | O23 | 127.5° | 126.8° |
| C22 | C21 | H10 | 109.2° | 109.4° |
| C22 | C21 | H11 | 109.2° | 109.5° |
| C14 | C13 | C12 | 121.6° | 120.1° |
| C13 | C14 | H8 | 119.4° | 120.0° |
| C14 | C13 | H9 | 119.2° | 119.9° |
| C16 | C17 | C12 | 121.9° | 119.9° |
| C16 | C17 | H4 | 119.0° | 120.1° |
| C22 | C26 | C25 | 110.1° | 103.9° |
| C26 | C22 | O23 | 104.2° | 106.5° |
| C22 | C26 | H12 | 125.0° | 128.1° |
| C26 | C25 | C27 | 125.0° | 126.8° |
| C26 | C25 | N24 | 108.7° | 106.4° |
| C25 | C26 | H12 | 125.0° | 128.0° |
| C22 | O23 | N24 | 112.5° | 111.6° |
| C13 | C12 | C17 | 119.1° | 119.8° |
| C13 | C12 | C10 | 122.6° | 120.1° |
| C12 | C13 | H9 | 119.2° | 120.0° |
| C17 | C12 | C10 | 118.3° | 120.1° |
| C12 | C17 | H4 | 119.1° | 120.1° |
| C27 | C25 | N24 | 126.4° | 126.8° |
| C25 | C27 | C28 | 112.1° | 109.5° |
| C25 | C27 | H13 | 108.8° | 109.4° |
| C25 | C27 | H14 | 108.8° | 109.5° |
| C25 | N24 | O23 | 104.5° | 111.6° |
| C12 | C10 | N9 | 120.6° | 120.0° |
| C12 | C10 | O11 | 118.7° | 120.0° |
| C28 | C27 | H13 | 108.8° | 109.5° |
| C28 | C27 | H14 | 108.8° | 109.5° |
| C27 | C28 | H15 | 109.5° | 109.5° |
| C27 | C28 | H16 | 109.5° | 109.5° |
| C27 | C28 | H17 | 109.5° | 109.4° |
| N9 | C10 | O11 | 120.6° | 120.0° |
| C10 | N9 | C1 | 121.4° | 120.1° |
| C10 | N9 | H1 | 119.3° | 120.0° |
| N9 | C1 | C2 | 122.8° | 120.9° |
| N9 | C1 | C6 | 122.4° | 120.9° |
| C1 | N9 | H1 | 119.3° | 120.0° |
| CL8 | C2 | C1 | 119.1° | 120.5° |
| CL8 | C2 | C3 | 121.7° | 120.4° |
| C2 | C1 | C6 | 114.8° | 118.2° |
| C1 | C2 | C3 | 119.2° | 119.1° |
| C1 | C6 | CL7 | 118.5° | 120.4° |
| C1 | C6 | C5 | 120.5° | 119.1° |
| CL7 | C6 | C5 | 121.0° | 120.5° |
| C2 | C3 | N4 | 122.1° | 120.8° |
| C2 | C3 | H3 | 119.0° | 119.5° |
| C6 | C5 | N4 | 121.2° | 120.9° |
| C6 | C5 | H2 | 119.4° | 119.6° |
| C3 | N4 | C5 | 122.2° | 121.9° |
| N4 | C3 | H3 | 118.9° | 119.6° |
| N4 | C5 | H2 | 119.4° | 119.6° |
| H5 | C19 | H6 | 109.4° | 109.5° |
| H5 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.4° |
| H15 | C28 | H16 | 109.4° | 109.5° |
| H15 | C28 | H17 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O18 | C15 | C14 | 5.2° | 0.0° |
| C19 | O18 | C15 | C16 | 174.8° | 179.8° |
| O18 | C19 | H5 | H6 | 120.0° | 120.0° |
| O18 | C19 | H5 | H7 | 120.0° | 120.0° |
| O18 | C19 | H6 | H7 | 120.0° | 120.0° |
| O18 | C15 | C14 | C16 | 180.0° | 179.8° |
| O18 | C15 | C16 | O20 | 0.8° | 0.2° |
| O18 | C15 | C14 | C13 | 179.6° | 180.0° |
| O18 | C15 | C16 | C17 | 179.3° | 179.8° |
| C15 | O18 | C19 | H5 | 180.0° | 180.0° |
| C15 | O18 | C19 | H6 | 60.0° | 60.0° |
| C15 | O18 | C19 | H7 | 60.0° | 60.0° |
| O18 | C15 | C14 | H8 | 0.4° | 0.2° |
| C14 | C15 | C16 | O20 | 179.2° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.4° |
| C15 | C14 | C13 | H9 | 179.8° | 180.0° |
| C15 | C16 | O20 | C21 | 141.8° | 180.0° |
| C15 | C16 | O20 | C17 | 178.5° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.2° |
| C15 | C16 | C17 | C12 | 0.4° | 0.0° |
| C15 | C16 | C17 | H4 | 179.6° | 179.9° |
| C16 | C15 | C14 | H8 | 179.6° | 180.0° |
| O20 | C21 | C22 | H10 | 120.1° | 120.0° |
| O20 | C21 | C22 | H11 | 120.1° | 120.0° |
| C21 | O20 | C16 | C17 | 39.8° | 0.0° |
| O20 | C21 | C22 | C26 | 100.8° | 90.3° |
| O20 | C21 | C22 | O23 | 79.5° | 90.0° |
| O20 | C21 | H10 | H11 | 119.5° | 120.1° |
| C16 | O20 | C21 | C22 | 96.0° | 180.0° |
| O20 | C16 | C17 | C12 | 178.9° | 180.0° |
| O20 | C16 | C17 | H4 | 1.1° | 0.0° |
| C16 | O20 | C21 | H10 | 143.9° | 60.0° |
| C16 | O20 | C21 | H11 | 24.2° | 60.0° |
| C21 | C22 | C26 | O23 | 179.8° | 179.7° |
| C21 | C22 | C26 | C25 | 179.7° | 180.0° |
| C21 | C22 | O23 | N24 | 179.8° | 179.8° |
| C22 | C21 | H10 | H11 | 119.6° | 120.0° |
| C21 | C22 | C26 | H12 | 0.3° | 0.1° |
| C14 | C13 | C12 | H9 | 180.0° | 179.6° |
| C14 | C13 | C12 | C17 | 0.6° | 0.5° |
| C14 | C13 | C12 | C10 | 179.6° | 179.8° |
| C16 | C17 | C12 | C13 | 0.3° | 0.2° |
| C16 | C17 | C12 | H4 | 180.0° | 179.9° |
| C16 | C17 | C12 | C10 | 179.3° | 180.0° |
| C22 | C26 | C25 | H12 | 180.0° | 180.0° |
| C22 | C26 | C25 | C27 | 179.7° | 180.0° |
| C22 | C26 | C25 | N24 | 0.1° | 0.0° |
| C26 | C22 | O23 | N24 | 0.0° | 0.4° |
| C26 | C22 | C21 | H10 | 19.3° | 29.7° |
| C26 | C22 | C21 | H11 | 139.1° | 149.7° |
| C25 | C26 | C22 | O23 | 0.0° | 0.3° |
| C26 | C25 | C27 | N24 | 179.7° | 180.0° |
| C26 | C25 | C27 | C28 | 178.8° | 125.0° |
| C26 | C25 | N24 | O23 | 0.1° | 0.2° |
| C26 | C25 | C27 | H13 | 58.4° | 115.0° |
| C26 | C25 | C27 | H14 | 60.8° | 4.9° |
| C22 | O23 | N24 | C25 | 0.1° | 0.4° |
| O23 | C22 | C21 | H10 | 160.4° | 150.0° |
| O23 | C22 | C21 | H11 | 40.7° | 30.0° |
| O23 | C22 | C26 | H12 | 180.0° | 179.8° |
| C13 | C12 | C17 | C10 | 179.0° | 179.8° |
| C13 | C12 | C10 | N9 | 11.5° | 0.2° |
| C13 | C12 | C10 | O11 | 169.7° | 180.0° |
| C13 | C12 | C17 | H4 | 179.8° | 179.8° |
| C12 | C13 | C14 | H8 | 179.7° | 179.7° |
| C17 | C12 | C10 | N9 | 167.5° | 180.0° |
| C17 | C12 | C10 | O11 | 11.3° | 0.2° |
| C17 | C12 | C13 | H9 | 179.4° | 180.0° |
| C25 | C27 | C28 | H13 | 120.4° | 120.0° |
| C25 | C27 | C28 | H14 | 120.4° | 120.0° |
| C27 | C25 | N24 | O23 | 179.7° | 179.7° |
| C27 | C25 | C26 | H12 | 0.3° | 0.0° |
| C25 | C27 | H13 | H14 | 118.8° | 120.0° |
| C25 | C27 | C28 | H15 | 180.0° | 60.0° |
| C25 | C27 | C28 | H16 | 60.0° | 60.0° |
| C25 | C27 | C28 | H17 | 60.0° | 180.0° |
| N24 | C25 | C27 | C28 | 1.5° | 55.0° |
| N24 | C25 | C26 | H12 | 179.9° | 180.0° |
| N24 | C25 | C27 | H13 | 121.9° | 65.0° |
| N24 | C25 | C27 | H14 | 118.9° | 175.1° |
| C12 | C10 | N9 | O11 | 178.8° | 179.8° |
| C12 | C10 | N9 | C1 | 178.5° | 175.3° |
| C12 | C10 | N9 | H1 | 1.5° | 4.7° |
| C10 | C12 | C17 | H4 | 0.7° | 0.0° |
| C10 | C12 | C13 | H9 | 0.4° | 0.2° |
| C28 | C27 | H13 | H14 | 118.8° | 120.1° |
| C27 | C28 | H15 | H16 | 120.0° | 120.0° |
| C27 | C28 | H15 | H17 | 120.0° | 120.0° |
| C27 | C28 | H16 | H17 | 120.0° | 120.0° |
| C10 | N9 | C1 | H1 | 180.0° | 180.0° |
| C10 | N9 | C1 | C2 | 73.3° | 91.0° |
| C10 | N9 | C1 | C6 | 106.1° | 88.7° |
| O11 | C10 | N9 | C1 | 0.3° | 4.9° |
| O11 | C10 | N9 | H1 | 179.7° | 175.0° |
| N9 | C1 | C2 | CL8 | 0.6° | 0.1° |
| N9 | C1 | C2 | C6 | 179.5° | 179.7° |
| N9 | C1 | C6 | CL7 | 0.4° | 0.0° |
| N9 | C1 | C2 | C3 | 179.8° | 179.8° |
| N9 | C1 | C6 | C5 | 179.8° | 179.9° |
| CL8 | C2 | C1 | C3 | 179.6° | 179.8° |
| CL8 | C2 | C1 | C6 | 179.9° | 179.7° |
| CL8 | C2 | C3 | N4 | 179.7° | 179.7° |
| CL8 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | C1 | C6 | CL7 | 179.1° | 179.7° |
| C2 | C1 | C6 | C5 | 0.7° | 0.3° |
| C1 | C2 | C3 | N4 | 0.1° | 0.5° |
| C2 | C1 | N9 | H1 | 106.7° | 89.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C1 | C6 | CL7 | C5 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C6 | C5 | N4 | 0.8° | 0.0° |
| C6 | C1 | N9 | H1 | 73.9° | 91.4° |
| C1 | C6 | C5 | H2 | 179.2° | 180.0° |
| CL7 | C6 | C5 | N4 | 179.0° | 180.0° |
| CL7 | C6 | C5 | H2 | 1.0° | 0.1° |
| C2 | C3 | N4 | H3 | 180.0° | 179.8° |
| C2 | C3 | N4 | C5 | 0.2° | 0.2° |
| C6 | C5 | N4 | C3 | 0.6° | 0.1° |
| C6 | C5 | N4 | H2 | 180.0° | 179.9° |
| C3 | N4 | C5 | H2 | 179.5° | 180.0° |
| C5 | N4 | C3 | H3 | 179.8° | 180.0° |
| H5 | C19 | H6 | H7 | 120.0° | 120.1° |
| H8 | C14 | C13 | H9 | 0.3° | 0.2° |
| H13 | C27 | C28 | H15 | 59.6° | 180.0° |
| H13 | C27 | C28 | H16 | 179.6° | 60.0° |
| H13 | C27 | C28 | H17 | 60.4° | 60.0° |
| H14 | C27 | C28 | H15 | 59.6° | 60.0° |
| H14 | C27 | C28 | H16 | 60.4° | 180.0° |
| H14 | C27 | C28 | H17 | 179.6° | 60.0° |
| H15 | C28 | H16 | H17 | 120.0° | 120.0° |
