4ZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| O1 | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.72Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C8 | CL2 | sing | 1.74Å | 1.75Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.36Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 127.4° | 120.0° |
| O2 | C1 | C2 | 113.6° | 120.0° |
| O1 | C1 | C2 | 119.0° | 120.0° |
| C1 | O1 | H7 | 109.5° | 117.0° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | N1 | 114.0° | 109.5° |
| C1 | C2 | H8 | 107.6° | 109.5° |
| C3 | C2 | N1 | 109.0° | 109.5° |
| C2 | C3 | C4 | 109.3° | 109.4° |
| C3 | C2 | H8 | 107.9° | 109.4° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.5° | 111.0° |
| N1 | C2 | H8 | 108.2° | 109.5° |
| C3 | C4 | C6 | 120.3° | 119.9° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C4 | C3 | H9 | 109.5° | 109.5° |
| C4 | C3 | H10 | 109.5° | 109.5° |
| C6 | C4 | C5 | 120.2° | 120.2° |
| C4 | C6 | C7 | 118.7° | 120.2° |
| C4 | C6 | H5 | 120.7° | 119.9° |
| C4 | C5 | C9 | 121.4° | 119.9° |
| C4 | C5 | H4 | 119.3° | 120.1° |
| C6 | C7 | CL1 | 118.4° | 120.0° |
| C6 | C7 | C8 | 121.3° | 120.1° |
| C7 | C6 | H5 | 120.7° | 119.9° |
| C5 | C9 | C8 | 117.9° | 119.7° |
| C5 | C9 | C10 | 119.7° | 120.2° |
| C9 | C5 | H4 | 119.3° | 120.0° |
| CL1 | C7 | C8 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C7 | C8 | CL2 | 119.5° | 120.0° |
| C8 | C9 | C10 | 122.4° | 120.1° |
| C9 | C8 | CL2 | 119.9° | 120.1° |
| C9 | C10 | C12 | 123.1° | 120.5° |
| C9 | C10 | C11 | 120.2° | 120.5° |
| C12 | C10 | C11 | 116.7° | 119.0° |
| C10 | C12 | N2 | 123.6° | 120.7° |
| C10 | C12 | H12 | 118.2° | 119.6° |
| C10 | C11 | C14 | 120.6° | 118.3° |
| C10 | C11 | H11 | 119.7° | 120.8° |
| C12 | N2 | C13 | 117.8° | 121.9° |
| N2 | C12 | H12 | 118.2° | 119.7° |
| C11 | C14 | C13 | 118.4° | 119.2° |
| C11 | C14 | O3 | 118.9° | 120.4° |
| C14 | C11 | H11 | 119.7° | 120.9° |
| N2 | C13 | C14 | 122.8° | 120.9° |
| N2 | C13 | H6 | 118.6° | 119.5° |
| C13 | C14 | O3 | 122.7° | 120.4° |
| C14 | C13 | H6 | 118.6° | 119.5° |
| C14 | O3 | H13 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H9 | C3 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.5° | 180.0° |
| O2 | C1 | C2 | C3 | 106.2° | 100.0° |
| O2 | C1 | C2 | N1 | 16.6° | 20.0° |
| O2 | C1 | O1 | H7 | 0.0° | 0.0° |
| O2 | C1 | C2 | H8 | 136.6° | 140.0° |
| O1 | C1 | C2 | C3 | 73.5° | 80.0° |
| O1 | C1 | C2 | N1 | 163.8° | 160.0° |
| O1 | C1 | C2 | H8 | 43.8° | 40.0° |
| C1 | C2 | C3 | N1 | 125.6° | 120.0° |
| C1 | C2 | C3 | H8 | 117.0° | 120.0° |
| C1 | C2 | N1 | H8 | 119.7° | 120.0° |
| C1 | C2 | C3 | C4 | 177.8° | 175.0° |
| C1 | C2 | N1 | H1 | 180.0° | 60.0° |
| C1 | C2 | N1 | H2 | 60.0° | 176.0° |
| C2 | C1 | O1 | H7 | 179.5° | 180.0° |
| C1 | C2 | C3 | H9 | 62.3° | 55.0° |
| C1 | C2 | C3 | H10 | 57.8° | 65.0° |
| C3 | C2 | N1 | H8 | 117.1° | 120.0° |
| C2 | C3 | C4 | H9 | 120.0° | 120.0° |
| C2 | C3 | C4 | H10 | 120.0° | 120.0° |
| C2 | C3 | C4 | C6 | 100.5° | 90.0° |
| C2 | C3 | C4 | C5 | 77.7° | 89.7° |
| C3 | C2 | N1 | H1 | 56.8° | 60.0° |
| C3 | C2 | N1 | H2 | 176.8° | 64.0° |
| C2 | C3 | H9 | H10 | 120.1° | 120.0° |
| N1 | C2 | C3 | C4 | 56.6° | 65.0° |
| C2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C2 | C3 | H9 | 63.4° | 175.0° |
| N1 | C2 | C3 | H10 | 176.6° | 55.0° |
| C3 | C4 | C6 | C5 | 178.2° | 179.7° |
| C3 | C4 | C6 | C7 | 178.8° | 179.7° |
| C3 | C4 | C5 | C9 | 178.7° | 179.7° |
| C3 | C4 | C5 | H4 | 1.2° | 0.3° |
| C3 | C4 | C6 | H5 | 1.2° | 0.3° |
| C4 | C3 | C2 | H8 | 60.7° | 55.0° |
| C4 | C3 | H9 | H10 | 120.1° | 120.0° |
| C4 | C6 | C7 | H5 | 180.0° | 180.0° |
| C6 | C4 | C5 | C9 | 0.5° | 0.0° |
| C4 | C6 | C7 | CL1 | 179.9° | 180.0° |
| C4 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C4 | C5 | H4 | 179.4° | 179.9° |
| C6 | C4 | C3 | H9 | 19.4° | 150.0° |
| C6 | C4 | C3 | H10 | 139.5° | 30.0° |
| C5 | C4 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C9 | H4 | 180.0° | 179.9° |
| C4 | C5 | C9 | C8 | 0.2° | 0.1° |
| C4 | C5 | C9 | C10 | 178.4° | 180.0° |
| C5 | C4 | C6 | H5 | 179.4° | 180.0° |
| C5 | C4 | C3 | H9 | 162.4° | 30.3° |
| C5 | C4 | C3 | H10 | 42.3° | 150.3° |
| C6 | C7 | CL1 | C8 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | CL2 | 179.4° | 180.0° |
| C5 | C9 | C8 | C7 | 0.1° | 0.1° |
| C5 | C9 | C8 | C10 | 178.6° | 179.9° |
| C5 | C9 | C8 | CL2 | 179.4° | 180.0° |
| C5 | C9 | C10 | C12 | 56.2° | 50.0° |
| C5 | C9 | C10 | C11 | 121.7° | 130.3° |
| CL1 | C7 | C8 | C9 | 179.7° | 180.0° |
| CL1 | C7 | C8 | CL2 | 0.3° | 0.0° |
| CL1 | C7 | C6 | H5 | 0.0° | 0.0° |
| C7 | C8 | C9 | CL2 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 178.7° | 180.0° |
| C8 | C7 | C6 | H5 | 179.7° | 180.0° |
| C8 | C9 | C10 | C12 | 125.2° | 130.1° |
| C8 | C9 | C10 | C11 | 56.8° | 49.7° |
| C8 | C9 | C5 | H4 | 179.8° | 180.0° |
| C10 | C9 | C8 | CL2 | 2.0° | 0.0° |
| C9 | C10 | C12 | C11 | 178.1° | 179.8° |
| C9 | C10 | C12 | N2 | 178.8° | 179.7° |
| C9 | C10 | C11 | C14 | 179.8° | 179.7° |
| C10 | C9 | C5 | H4 | 1.6° | 0.1° |
| C9 | C10 | C11 | H11 | 0.2° | 0.3° |
| C9 | C10 | C12 | H12 | 1.2° | 0.2° |
| C10 | C12 | N2 | H12 | 180.0° | 179.9° |
| C12 | C10 | C11 | C14 | 1.6° | 0.0° |
| C10 | C12 | N2 | C13 | 0.2° | 0.0° |
| C12 | C10 | C11 | H11 | 178.4° | 180.0° |
| C11 | C10 | C12 | N2 | 0.7° | 0.0° |
| C10 | C11 | C14 | H11 | 180.0° | 180.0° |
| C10 | C11 | C14 | C13 | 1.7° | 0.0° |
| C10 | C11 | C14 | O3 | 179.1° | 180.0° |
| C11 | C10 | C12 | H12 | 179.3° | 179.9° |
| C12 | N2 | C13 | C14 | 0.2° | 0.0° |
| C12 | N2 | C13 | H6 | 179.9° | 180.0° |
| C11 | C14 | C13 | N2 | 0.8° | 0.0° |
| C11 | C14 | C13 | O3 | 179.2° | 180.0° |
| C11 | C14 | C13 | H6 | 179.2° | 180.0° |
| C11 | C14 | O3 | H13 | 180.0° | 90.1° |
| N2 | C13 | C14 | H6 | 180.0° | 180.0° |
| N2 | C13 | C14 | O3 | 180.0° | 180.0° |
| C13 | N2 | C12 | H12 | 179.8° | 179.9° |
| C13 | C14 | C11 | H11 | 178.3° | 180.0° |
| C13 | C14 | O3 | H13 | 0.8° | 89.9° |
| O3 | C14 | C13 | H6 | 0.0° | 0.0° |
| O3 | C14 | C11 | H11 | 0.9° | 0.0° |
| H1 | N1 | C2 | H8 | 60.3° | 180.0° |
| H2 | N1 | C2 | H8 | 59.7° | 56.0° |
| H8 | C2 | C3 | H9 | 179.3° | 65.0° |
| H8 | C2 | C3 | H10 | 59.2° | 175.0° |
