3EW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N3 | sing | 1.46Å | 1.50Å | |
| N3 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | N4 | doub | 1.30Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | O2 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | O2 | sing | 1.42Å | 1.37Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | O3 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.35Å | |
| C5 | N1 | sing | 1.39Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.40Å | 1.38Å | |
| C8 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | BR1 | sing | 1.89Å | 1.91Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.80Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N3 | C14 | 128.1° | 126.4° |
| C17 | N3 | C2 | 123.8° | 126.4° |
| N3 | C17 | H10 | 109.5° | 109.5° |
| N3 | C17 | H11 | 109.4° | 109.5° |
| N3 | C17 | H12 | 109.5° | 109.5° |
| C14 | N3 | C2 | 108.1° | 107.2° |
| N3 | C14 | N4 | 109.2° | 110.2° |
| N3 | C14 | H7 | 125.4° | 124.9° |
| N3 | C2 | C1 | 131.7° | 133.8° |
| N3 | C2 | C3 | 107.9° | 105.9° |
| C14 | N4 | C3 | 107.2° | 109.7° |
| N4 | C14 | H7 | 125.4° | 124.9° |
| C1 | C2 | C3 | 120.4° | 120.2° |
| C2 | C1 | C6 | 120.8° | 119.8° |
| C2 | C1 | H13 | 119.6° | 120.0° |
| C2 | C3 | N4 | 107.5° | 106.9° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| O2 | C15 | C16 | 112.3° | 109.5° |
| C15 | O2 | N2 | 120.3° | 114.1° |
| O2 | C15 | H8 | 108.8° | 109.4° |
| O2 | C15 | H9 | 108.8° | 109.5° |
| C15 | C16 | O3 | 110.5° | 109.5° |
| C16 | C15 | H8 | 108.8° | 109.5° |
| C16 | C15 | H9 | 108.7° | 109.5° |
| C15 | C16 | H14 | 109.2° | 109.5° |
| C15 | C16 | H15 | 109.2° | 109.5° |
| C1 | C6 | C7 | 116.8° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C6 | C1 | H13 | 119.6° | 120.1° |
| N4 | C3 | C4 | 133.9° | 133.3° |
| O2 | N2 | C7 | 118.9° | 120.0° |
| O2 | N2 | H3 | 120.6° | 119.9° |
| N2 | C7 | C6 | 119.6° | 120.0° |
| N2 | C7 | O1 | 120.1° | 120.0° |
| C7 | N2 | H3 | 120.6° | 120.1° |
| C3 | C4 | C5 | 121.5° | 119.9° |
| C3 | C4 | F1 | 117.7° | 120.1° |
| C16 | O3 | H1 | 109.5° | 114.0° |
| O3 | C16 | H14 | 109.2° | 109.5° |
| O3 | C16 | H15 | 109.2° | 109.5° |
| C7 | C6 | C5 | 123.1° | 120.0° |
| C6 | C7 | O1 | 120.0° | 120.0° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C6 | C5 | N1 | 119.1° | 119.9° |
| C5 | C4 | F1 | 120.9° | 120.0° |
| C4 | C5 | N1 | 122.2° | 120.0° |
| C5 | N1 | C8 | 128.0° | 120.0° |
| C5 | N1 | H2 | 116.0° | 120.1° |
| C10 | C9 | C8 | 122.2° | 120.0° |
| C9 | C10 | C11 | 119.1° | 120.0° |
| C10 | C9 | H4 | 118.9° | 120.0° |
| C9 | C10 | H5 | 120.4° | 120.0° |
| C9 | C8 | N1 | 122.4° | 120.1° |
| C9 | C8 | C13 | 118.2° | 119.9° |
| C8 | C9 | H4 | 118.9° | 120.0° |
| C10 | C11 | BR1 | 120.1° | 119.9° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C11 | C10 | H5 | 120.5° | 119.9° |
| N1 | C8 | C13 | 119.4° | 120.0° |
| C8 | N1 | H2 | 116.0° | 120.0° |
| C8 | C13 | C12 | 120.2° | 119.9° |
| C8 | C13 | CL1 | 121.4° | 120.1° |
| BR1 | C11 | C12 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | H6 | 119.7° | 120.0° |
| C12 | C13 | CL1 | 118.4° | 120.0° |
| C13 | C12 | H6 | 119.7° | 120.0° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N3 | C14 | C2 | 179.7° | 178.8° |
| C17 | N3 | C14 | N4 | 179.2° | 180.0° |
| C17 | N3 | C2 | C1 | 0.5° | 1.3° |
| C17 | N3 | C2 | C3 | 179.6° | 179.6° |
| C17 | N3 | C14 | H7 | 0.8° | 1.2° |
| N3 | C17 | H10 | H11 | 120.0° | 120.0° |
| N3 | C17 | H10 | H12 | 120.0° | 120.0° |
| N3 | C17 | H11 | H12 | 120.0° | 120.0° |
| N3 | C14 | N4 | H7 | 180.0° | 178.8° |
| C14 | N3 | C2 | C1 | 179.8° | 179.9° |
| C14 | N3 | C2 | C3 | 0.1° | 0.8° |
| N3 | C14 | N4 | C3 | 0.8° | 1.2° |
| C14 | N3 | C17 | H10 | 180.0° | 90.0° |
| C14 | N3 | C17 | H11 | 60.0° | 150.0° |
| C14 | N3 | C17 | H12 | 60.0° | 30.0° |
| C2 | N3 | C14 | N4 | 0.5° | 1.2° |
| N3 | C2 | C1 | C3 | 179.9° | 179.1° |
| N3 | C2 | C1 | C6 | 179.2° | 179.9° |
| N3 | C2 | C3 | N4 | 0.4° | 0.1° |
| N3 | C2 | C3 | C4 | 179.8° | 179.9° |
| C2 | N3 | C14 | H7 | 179.5° | 180.0° |
| C2 | N3 | C17 | H10 | 0.3° | 88.5° |
| C2 | N3 | C17 | H11 | 120.3° | 31.4° |
| C2 | N3 | C17 | H12 | 119.7° | 151.4° |
| N3 | C2 | C1 | H13 | 0.8° | 0.1° |
| C14 | N4 | C3 | C2 | 0.7° | 0.6° |
| C14 | N4 | C3 | C4 | 179.9° | 179.4° |
| C2 | C1 | C6 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 179.7° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | C7 | 177.5° | 179.5° |
| C2 | C1 | C6 | C5 | 1.3° | 0.6° |
| C3 | C2 | C1 | C6 | 0.7° | 0.9° |
| C2 | C3 | N4 | C4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | F1 | 179.2° | 179.7° |
| C3 | C2 | C1 | H13 | 179.3° | 179.2° |
| O2 | C15 | C16 | H8 | 120.4° | 120.0° |
| O2 | C15 | C16 | H9 | 120.4° | 120.0° |
| C15 | O2 | N2 | C7 | 139.2° | 180.0° |
| O2 | C15 | C16 | O3 | 61.0° | 65.0° |
| C15 | O2 | N2 | H3 | 40.8° | 0.0° |
| O2 | C15 | H8 | H9 | 118.7° | 120.0° |
| O2 | C15 | C16 | H14 | 59.2° | 55.0° |
| O2 | C15 | C16 | H15 | 178.8° | 175.0° |
| C16 | C15 | O2 | N2 | 147.3° | 180.0° |
| C15 | C16 | O3 | H14 | 120.2° | 120.0° |
| C15 | C16 | O3 | H15 | 120.2° | 120.0° |
| C15 | C16 | O3 | H1 | 180.0° | 180.0° |
| C16 | C15 | H8 | H9 | 118.7° | 120.0° |
| C15 | C16 | H14 | H15 | 119.5° | 120.0° |
| C1 | C6 | C7 | N2 | 18.2° | 4.8° |
| C1 | C6 | C7 | C5 | 176.1° | 180.0° |
| C1 | C6 | C7 | O1 | 155.2° | 175.2° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | N1 | 179.3° | 179.9° |
| N4 | C3 | C4 | C5 | 179.9° | 180.0° |
| N4 | C3 | C4 | F1 | 0.0° | 0.3° |
| C3 | N4 | C14 | H7 | 179.3° | 180.0° |
| O2 | N2 | C7 | H3 | 180.0° | 180.0° |
| O2 | N2 | C7 | C6 | 177.5° | 180.0° |
| O2 | N2 | C7 | O1 | 4.1° | 0.0° |
| N2 | O2 | C15 | H8 | 92.3° | 60.0° |
| N2 | O2 | C15 | H9 | 26.9° | 60.0° |
| N2 | C7 | C6 | O1 | 173.4° | 180.0° |
| N2 | C7 | C6 | C5 | 165.7° | 175.2° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | F1 | 179.9° | 179.7° |
| C3 | C4 | C5 | N1 | 179.6° | 179.7° |
| O3 | C16 | C15 | H8 | 178.6° | 55.0° |
| O3 | C16 | C15 | H9 | 59.4° | 175.0° |
| O3 | C16 | H14 | H15 | 119.5° | 120.0° |
| C7 | C6 | C5 | C4 | 176.7° | 180.0° |
| C7 | C6 | C5 | N1 | 3.4° | 0.1° |
| C6 | C7 | N2 | H3 | 2.6° | 0.0° |
| C7 | C6 | C1 | H13 | 2.5° | 0.5° |
| C5 | C6 | C7 | O1 | 20.9° | 4.8° |
| C6 | C5 | C4 | N1 | 179.9° | 179.9° |
| C6 | C5 | C4 | F1 | 179.8° | 180.0° |
| C6 | C5 | N1 | C8 | 126.1° | 83.3° |
| C6 | C5 | N1 | H2 | 53.9° | 96.8° |
| C5 | C6 | C1 | H13 | 178.7° | 179.4° |
| O1 | C7 | N2 | H3 | 176.0° | 180.0° |
| C4 | C5 | N1 | C8 | 53.9° | 96.8° |
| C4 | C5 | N1 | H2 | 126.1° | 83.1° |
| F1 | C4 | C5 | N1 | 0.3° | 0.1° |
| C5 | N1 | C8 | C9 | 8.5° | 6.5° |
| C5 | N1 | C8 | H2 | 180.0° | 179.9° |
| C5 | N1 | C8 | C13 | 172.5° | 173.8° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | N1 | 178.0° | 179.9° |
| C10 | C9 | C8 | C13 | 1.0° | 0.3° |
| C9 | C10 | C11 | BR1 | 178.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C8 | N1 | C13 | 179.0° | 179.7° |
| C9 | C8 | C13 | C12 | 0.4° | 0.6° |
| C9 | C8 | C13 | CL1 | 179.3° | 179.7° |
| C9 | C8 | N1 | H2 | 171.5° | 173.5° |
| C8 | C9 | C10 | H5 | 179.1° | 180.0° |
| C10 | C11 | BR1 | C12 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C11 | C10 | C9 | H4 | 179.1° | 180.0° |
| C10 | C11 | C12 | H6 | 179.6° | 180.0° |
| N1 | C8 | C13 | C12 | 178.7° | 179.7° |
| N1 | C8 | C13 | CL1 | 1.7° | 0.0° |
| N1 | C8 | C9 | H4 | 2.0° | 0.0° |
| C8 | C13 | C12 | C11 | 0.3° | 0.6° |
| C8 | C13 | C12 | CL1 | 179.7° | 179.7° |
| C13 | C8 | N1 | H2 | 7.5° | 6.1° |
| C13 | C8 | C9 | H4 | 179.0° | 179.7° |
| C8 | C13 | C12 | H6 | 179.7° | 179.6° |
| BR1 | C11 | C12 | C13 | 179.5° | 179.7° |
| BR1 | C11 | C10 | H5 | 1.1° | 0.1° |
| BR1 | C11 | C12 | H6 | 0.5° | 0.1° |
| C11 | C12 | C13 | H6 | 180.0° | 179.8° |
| C11 | C12 | C13 | CL1 | 180.0° | 179.7° |
| C12 | C11 | C10 | H5 | 179.8° | 180.0° |
| CL1 | C13 | C12 | H6 | 0.0° | 0.1° |
| H1 | O3 | C16 | H14 | 59.8° | 60.1° |
| H1 | O3 | C16 | H15 | 59.9° | 60.0° |
| H4 | C9 | C10 | H5 | 0.9° | 0.1° |
| H8 | C15 | C16 | H14 | 61.2° | 175.0° |
| H8 | C15 | C16 | H15 | 58.4° | 65.0° |
| H9 | C15 | C16 | H14 | 179.6° | 65.0° |
| H9 | C15 | C16 | H15 | 60.7° | 55.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
