A1JWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.34Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.38Å | Aromatic |
| O3 | C4 | doub | 1.22Å | 1.26Å | |
| O4 | C7 | sing | 1.36Å | 1.38Å | |
| O4 | C6 | sing | 1.43Å | 1.44Å | |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.25Å | |
| C4 | C3 | sing | 1.47Å | 1.50Å | |
| C3 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N2 | 122.8° | 126.0° |
| O1 | C2 | C3 | 125.6° | 126.1° |
| C2 | O1 | H4 | 109.5° | 113.9° |
| C9 | C8 | C7 | 119.2° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H7 | 120.4° | 120.0° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| C8 | C7 | O4 | 121.9° | 120.1° |
| C8 | C7 | C16 | 119.7° | 119.9° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| N2 | C2 | C3 | 111.6° | 107.8° |
| C2 | N2 | N1 | 106.5° | 108.9° |
| C2 | C3 | C4 | 122.4° | 126.4° |
| C2 | C3 | C5 | 104.5° | 107.1° |
| O3 | C4 | O2 | 122.1° | 120.0° |
| O3 | C4 | C3 | 118.5° | 120.0° |
| C7 | O4 | C6 | 115.2° | 117.0° |
| O4 | C7 | C16 | 118.1° | 120.1° |
| O4 | C6 | C5 | 111.3° | 109.5° |
| O4 | C6 | H6 | 109.0° | 109.5° |
| O4 | C6 | H5 | 109.0° | 109.5° |
| N2 | N1 | C5 | 111.5° | 108.6° |
| N2 | N1 | C1 | 120.8° | 125.7° |
| O2 | C4 | C3 | 119.4° | 120.0° |
| C4 | O2 | H20 | 109.5° | 117.0° |
| C4 | C3 | C5 | 133.0° | 126.4° |
| C3 | C5 | N1 | 105.8° | 107.5° |
| C3 | C5 | C6 | 132.4° | 126.3° |
| C5 | N1 | C1 | 127.7° | 125.7° |
| N1 | C5 | C6 | 121.8° | 126.3° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.4° |
| C5 | C6 | H6 | 109.0° | 109.5° |
| C5 | C6 | H5 | 109.0° | 109.5° |
| C9 | C10 | C11 | 121.7° | 120.1° |
| C10 | C9 | H8 | 119.7° | 120.0° |
| C9 | C10 | H9 | 119.1° | 119.9° |
| C7 | C16 | C11 | 121.6° | 120.0° |
| C7 | C16 | H19 | 119.2° | 120.0° |
| C10 | C11 | C16 | 116.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | H9 | 119.1° | 120.0° |
| C16 | C11 | C12 | 122.9° | 120.0° |
| C11 | C16 | H19 | 119.2° | 120.0° |
| C11 | C12 | C14 | 106.0° | 109.5° |
| C11 | C12 | C15 | 115.1° | 109.5° |
| C11 | C12 | C13 | 117.2° | 109.4° |
| C14 | C12 | C15 | 103.0° | 109.5° |
| C14 | C12 | C13 | 102.5° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.4° |
| C12 | C14 | H13 | 109.5° | 109.4° |
| C15 | C12 | C13 | 111.0° | 109.5° |
| C12 | C15 | H16 | 109.5° | 109.5° |
| C12 | C15 | H17 | 109.5° | 109.5° |
| C12 | C15 | H18 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.4° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H13 | 109.4° | 109.5° |
| H15 | C14 | H13 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H16 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N2 | C3 | 178.7° | 179.9° |
| O1 | C2 | N2 | N1 | 180.0° | 179.9° |
| O1 | C2 | C3 | C4 | 0.9° | 0.1° |
| O1 | C2 | C3 | C5 | 179.8° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | O4 | 179.0° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C16 | 7.3° | 0.0° |
| C8 | C9 | C10 | C11 | 1.5° | 0.0° |
| C8 | C9 | C10 | H9 | 178.5° | 179.9° |
| C8 | C7 | O4 | C16 | 173.8° | 179.7° |
| C8 | C7 | O4 | C6 | 138.0° | 0.3° |
| C7 | C8 | C9 | C10 | 4.9° | 0.1° |
| C8 | C7 | C16 | C11 | 6.5° | 0.0° |
| C7 | C8 | C9 | H8 | 175.1° | 180.0° |
| C8 | C7 | C16 | H19 | 173.5° | 179.9° |
| N2 | C2 | C3 | C4 | 179.6° | 180.0° |
| N2 | C2 | C3 | C5 | 1.1° | 0.0° |
| C2 | N2 | N1 | C5 | 1.0° | 0.0° |
| C2 | N2 | N1 | C1 | 178.7° | 180.0° |
| N2 | C2 | O1 | H4 | 176.9° | 90.1° |
| C2 | C3 | C4 | O3 | 9.0° | 90.1° |
| C3 | C2 | N2 | N1 | 1.3° | 0.0° |
| C2 | C3 | C4 | O2 | 172.3° | 90.0° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C5 | N1 | 0.5° | 0.0° |
| C2 | C3 | C5 | C6 | 178.2° | 180.0° |
| C3 | C2 | O1 | H4 | 4.5° | 90.0° |
| O3 | C4 | O2 | C3 | 178.6° | 180.0° |
| O3 | C4 | C3 | C5 | 170.0° | 90.0° |
| O3 | C4 | O2 | H20 | 0.0° | 0.0° |
| C7 | O4 | C6 | C5 | 157.9° | 180.0° |
| O4 | C7 | C16 | C11 | 179.5° | 179.7° |
| C7 | O4 | C6 | H6 | 37.7° | 60.0° |
| C7 | O4 | C6 | H5 | 81.8° | 60.0° |
| O4 | C7 | C8 | H7 | 1.1° | 0.3° |
| O4 | C7 | C16 | H19 | 0.5° | 0.2° |
| O4 | C6 | C5 | C3 | 134.3° | 90.0° |
| O4 | C6 | C5 | N1 | 47.2° | 90.0° |
| O4 | C6 | C5 | H6 | 120.3° | 120.0° |
| O4 | C6 | C5 | H5 | 120.3° | 120.0° |
| C6 | O4 | C7 | C16 | 48.2° | 180.0° |
| O4 | C6 | H6 | H5 | 119.2° | 120.0° |
| N2 | N1 | C5 | C3 | 0.3° | 0.0° |
| N2 | N1 | C5 | C1 | 179.6° | 180.0° |
| N2 | N1 | C5 | C6 | 179.2° | 180.0° |
| N2 | N1 | C1 | H1 | 0.0° | 90.0° |
| N2 | N1 | C1 | H3 | 120.0° | 150.0° |
| N2 | N1 | C1 | H2 | 120.0° | 30.0° |
| O2 | C4 | C3 | C5 | 8.6° | 90.0° |
| C4 | C3 | C5 | N1 | 179.7° | 180.0° |
| C4 | C3 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | O2 | H20 | 178.6° | 180.0° |
| C3 | C5 | N1 | C6 | 178.9° | 180.0° |
| C3 | C5 | N1 | C1 | 179.4° | 180.0° |
| C3 | C5 | C6 | H6 | 105.5° | 30.0° |
| C3 | C5 | C6 | H5 | 14.0° | 150.0° |
| N1 | C5 | C6 | H6 | 73.1° | 150.0° |
| N1 | C5 | C6 | H5 | 167.4° | 30.0° |
| C5 | N1 | C1 | H1 | 179.6° | 90.0° |
| C5 | N1 | C1 | H3 | 60.4° | 30.1° |
| C5 | N1 | C1 | H2 | 59.6° | 150.0° |
| C1 | N1 | C5 | C6 | 0.4° | 0.1° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 119.9° |
| C5 | C6 | H6 | H5 | 119.2° | 120.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C16 | 0.6° | 0.0° |
| C9 | C10 | C11 | C12 | 177.9° | 180.0° |
| C10 | C9 | C8 | H7 | 175.1° | 179.9° |
| C7 | C16 | C11 | C10 | 3.1° | 0.0° |
| C7 | C16 | C11 | H19 | 180.0° | 179.9° |
| C7 | C16 | C11 | C12 | 179.6° | 180.0° |
| C16 | C7 | C8 | H7 | 172.7° | 179.9° |
| C10 | C11 | C16 | C12 | 177.3° | 180.0° |
| C10 | C11 | C12 | C14 | 72.2° | 0.0° |
| C10 | C11 | C12 | C15 | 174.7° | 120.0° |
| C10 | C11 | C12 | C13 | 41.4° | 120.0° |
| C11 | C10 | C9 | H8 | 178.5° | 180.0° |
| C10 | C11 | C16 | H19 | 176.9° | 179.9° |
| C16 | C11 | C12 | C14 | 105.0° | 180.0° |
| C16 | C11 | C12 | C15 | 8.1° | 60.0° |
| C16 | C11 | C12 | C13 | 141.4° | 60.0° |
| C16 | C11 | C10 | H9 | 179.4° | 180.0° |
| C11 | C12 | C14 | C15 | 121.2° | 120.0° |
| C11 | C12 | C14 | C13 | 123.4° | 120.0° |
| C11 | C12 | C15 | C13 | 136.1° | 120.0° |
| C12 | C11 | C10 | H9 | 2.0° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 60.0° |
| C11 | C12 | C13 | H11 | 60.0° | 180.0° |
| C11 | C12 | C13 | H12 | 60.0° | 60.0° |
| C11 | C12 | C14 | H14 | 180.0° | 60.0° |
| C11 | C12 | C14 | H15 | 60.0° | 180.0° |
| C11 | C12 | C14 | H13 | 60.0° | 60.0° |
| C11 | C12 | C15 | H16 | 180.0° | 60.0° |
| C11 | C12 | C15 | H17 | 60.0° | 180.0° |
| C11 | C12 | C15 | H18 | 60.0° | 60.0° |
| C12 | C11 | C16 | H19 | 0.4° | 0.1° |
| C14 | C12 | C15 | C13 | 109.1° | 120.0° |
| C14 | C12 | C13 | H10 | 64.5° | 60.0° |
| C14 | C12 | C13 | H11 | 55.5° | 60.0° |
| C14 | C12 | C13 | H12 | 175.6° | 180.0° |
| C12 | C14 | H14 | H15 | 120.0° | 120.0° |
| C12 | C14 | H14 | H13 | 120.0° | 120.0° |
| C12 | C14 | H15 | H13 | 120.0° | 120.0° |
| C14 | C12 | C15 | H16 | 65.1° | 180.0° |
| C14 | C12 | C15 | H17 | 174.8° | 60.0° |
| C14 | C12 | C15 | H18 | 54.9° | 60.0° |
| C15 | C12 | C13 | H10 | 44.9° | 180.0° |
| C15 | C12 | C13 | H11 | 164.9° | 60.0° |
| C15 | C12 | C13 | H12 | 75.1° | 60.0° |
| C15 | C12 | C14 | H14 | 58.8° | 60.0° |
| C15 | C12 | C14 | H15 | 61.2° | 60.1° |
| C15 | C12 | C14 | H13 | 178.8° | 179.9° |
| C12 | C15 | H16 | H17 | 120.0° | 120.0° |
| C12 | C15 | H16 | H18 | 120.0° | 120.0° |
| C12 | C15 | H17 | H18 | 120.0° | 120.0° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C12 | C13 | H10 | H12 | 120.0° | 120.1° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 56.6° | 180.0° |
| C13 | C12 | C14 | H15 | 176.6° | 60.0° |
| C13 | C12 | C14 | H13 | 63.4° | 60.0° |
| C13 | C12 | C15 | H16 | 43.9° | 60.0° |
| C13 | C12 | C15 | H17 | 76.1° | 60.0° |
| C13 | C12 | C15 | H18 | 164.0° | 180.0° |
| H7 | C8 | C9 | H8 | 4.9° | 0.1° |
| H8 | C9 | C10 | H9 | 1.5° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H14 | C14 | H15 | H13 | 120.0° | 120.0° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
