9FW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.70Å | |
| N | C | doub | 1.32Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.43Å | 1.40Å | |
| C18 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | N4 | trip | 1.14Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.36Å | |
| N1 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.52Å | 1.55Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.46Å | 1.47Å | |
| N3 | C11 | sing | 1.37Å | 1.37Å | |
| C14 | O | sing | 1.44Å | 1.38Å | |
| C7 | N2 | sing | 1.38Å | 1.38Å | |
| C11 | C10 | doub | 1.41Å | 1.36Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.35Å | 1.42Å | |
| C10 | C9 | sing | 1.45Å | 1.46Å | |
| C10 | C15 | sing | 1.47Å | 1.46Å | |
| O | C15 | sing | 1.35Å | 1.35Å | |
| C9 | O2 | doub | 1.22Å | 1.20Å | |
| C15 | O1 | doub | 1.22Å | 1.17Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | N | 115.4° | 119.7° |
| CL | C | C18 | 119.2° | 119.7° |
| C | N | C1 | 115.6° | 122.1° |
| N | C | C18 | 125.3° | 120.6° |
| N | C1 | C2 | 125.1° | 121.2° |
| N | C1 | H3 | 117.4° | 119.4° |
| C | C18 | C19 | 120.9° | 120.6° |
| C | C18 | C3 | 117.4° | 118.7° |
| C1 | C2 | C3 | 119.3° | 119.2° |
| C2 | C1 | H3 | 117.5° | 119.4° |
| C1 | C2 | H7 | 120.4° | 120.3° |
| C19 | C18 | C3 | 121.6° | 120.6° |
| C18 | C19 | N4 | 177.5° | 180.0° |
| C18 | C3 | C2 | 117.3° | 118.2° |
| C18 | C3 | N1 | 121.0° | 121.0° |
| C2 | C3 | N1 | 121.7° | 120.9° |
| C3 | C2 | H7 | 120.3° | 120.4° |
| C3 | N1 | C4 | 124.0° | 120.0° |
| C3 | N1 | H11 | 118.0° | 120.0° |
| N1 | C4 | C5 | 121.5° | 119.9° |
| N1 | C4 | C17 | 119.2° | 119.9° |
| C4 | N1 | H11 | 118.0° | 120.0° |
| C5 | C4 | C17 | 119.3° | 120.1° |
| C4 | C5 | C6 | 119.3° | 120.5° |
| C4 | C5 | H1 | 120.4° | 119.7° |
| C4 | C17 | C16 | 122.5° | 119.8° |
| C4 | C17 | H12 | 118.8° | 120.1° |
| C5 | C6 | C7 | 122.1° | 120.2° |
| C6 | C5 | H1 | 120.4° | 119.7° |
| C5 | C6 | H2 | 119.0° | 119.9° |
| C17 | C16 | C7 | 118.2° | 119.9° |
| C17 | C16 | C11 | 121.3° | 121.0° |
| C16 | C17 | H12 | 118.7° | 120.1° |
| N3 | C12 | C13 | 109.5° | 109.3° |
| N3 | C12 | C14 | 110.5° | 110.4° |
| C12 | N3 | C11 | 126.6° | 118.5° |
| C12 | N3 | H13 | 105.0° | 120.8° |
| N3 | C12 | H14 | 109.7° | 109.3° |
| C13 | C12 | C14 | 109.6° | 109.3° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.4° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C13 | C12 | H14 | 109.0° | 109.4° |
| C12 | C14 | O | 110.4° | 111.8° |
| C14 | C12 | H14 | 108.6° | 109.2° |
| C12 | C14 | H15 | 109.2° | 109.0° |
| C12 | C14 | H16 | 109.3° | 109.0° |
| C6 | C7 | C16 | 118.7° | 119.4° |
| C6 | C7 | N2 | 121.1° | 119.9° |
| C7 | C6 | H2 | 118.9° | 119.9° |
| C7 | C16 | C11 | 120.5° | 119.1° |
| C16 | C7 | N2 | 120.2° | 120.7° |
| C16 | C11 | N3 | 119.3° | 122.7° |
| C16 | C11 | C10 | 118.4° | 118.5° |
| N3 | C11 | C10 | 122.3° | 118.9° |
| C11 | N3 | H13 | 105.0° | 120.7° |
| C14 | O | C15 | 119.2° | 118.1° |
| O | C14 | H15 | 109.3° | 109.0° |
| O | C14 | H16 | 109.2° | 109.1° |
| C7 | N2 | C8 | 120.0° | 119.0° |
| C7 | N2 | C9 | 121.8° | 122.0° |
| C11 | C10 | C9 | 121.9° | 119.4° |
| C11 | C10 | C15 | 123.4° | 118.5° |
| C8 | N2 | C9 | 118.2° | 118.9° |
| N2 | C8 | H4 | 109.5° | 109.5° |
| N2 | C8 | H5 | 109.5° | 109.5° |
| N2 | C8 | H6 | 109.5° | 109.4° |
| N2 | C9 | C10 | 117.1° | 120.4° |
| N2 | C9 | O2 | 117.4° | 119.8° |
| C9 | C10 | C15 | 114.4° | 122.2° |
| C10 | C9 | O2 | 125.5° | 119.8° |
| C10 | C15 | O | 121.1° | 118.0° |
| C10 | C15 | O1 | 125.2° | 121.0° |
| O | C15 | O1 | 113.7° | 121.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.4° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.4° | 109.4° |
| H15 | C14 | H16 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | N | C18 | 177.4° | 179.7° |
| CL | C | N | C1 | 176.6° | 179.7° |
| CL | C | C18 | C19 | 7.4° | 0.0° |
| CL | C | C18 | C3 | 175.4° | 180.0° |
| C | N | C1 | C2 | 0.1° | 0.6° |
| N | C | C18 | C19 | 175.3° | 179.7° |
| N | C | C18 | C3 | 1.9° | 0.3° |
| C | N | C1 | H3 | 179.9° | 179.7° |
| C1 | N | C | C18 | 0.8° | 0.6° |
| N | C1 | C2 | H3 | 180.0° | 179.6° |
| N | C1 | C2 | C3 | 0.2° | 0.3° |
| N | C1 | C2 | H7 | 179.8° | 179.7° |
| C | C18 | C19 | C3 | 177.1° | 180.0° |
| C | C18 | C19 | N4 | 173.1° | 28.7° |
| C | C18 | C3 | C2 | 2.1° | 0.0° |
| C | C18 | C3 | N1 | 177.6° | 180.0° |
| C1 | C2 | C3 | C18 | 1.3° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 178.3° | 180.0° |
| C19 | C18 | C3 | C2 | 175.1° | 180.0° |
| C19 | C18 | C3 | N1 | 5.2° | 0.1° |
| C3 | C18 | C19 | N4 | 4.1° | 151.3° |
| C18 | C3 | C2 | N1 | 179.6° | 180.0° |
| C18 | C3 | N1 | C4 | 176.5° | 172.5° |
| C18 | C3 | C2 | H7 | 178.7° | 179.9° |
| C18 | C3 | N1 | H11 | 3.5° | 7.4° |
| C2 | C3 | N1 | C4 | 3.9° | 7.5° |
| C3 | C2 | C1 | H3 | 179.8° | 180.0° |
| C2 | C3 | N1 | H11 | 176.1° | 172.5° |
| C3 | N1 | C4 | H11 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 63.2° | 41.7° |
| C3 | N1 | C4 | C17 | 114.7° | 138.2° |
| N1 | C3 | C2 | H7 | 1.7° | 0.0° |
| N1 | C4 | C5 | C17 | 177.9° | 179.9° |
| N1 | C4 | C5 | C6 | 176.8° | 179.9° |
| N1 | C4 | C17 | C16 | 176.9° | 179.5° |
| N1 | C4 | C5 | H1 | 3.2° | 0.2° |
| N1 | C4 | C17 | H12 | 3.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.7° |
| C5 | C4 | C17 | C16 | 1.1° | 0.5° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H2 | 179.8° | 179.7° |
| C5 | C4 | N1 | H11 | 116.8° | 138.3° |
| C5 | C4 | C17 | H12 | 178.9° | 180.0° |
| C17 | C4 | C5 | C6 | 1.1° | 0.2° |
| C4 | C17 | C16 | H12 | 180.0° | 179.5° |
| C4 | C17 | C16 | C7 | 0.1° | 0.9° |
| C4 | C17 | C16 | C11 | 179.9° | 179.6° |
| C17 | C4 | C5 | H1 | 178.9° | 179.8° |
| C17 | C4 | N1 | H11 | 65.3° | 41.8° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C16 | 0.7° | 0.1° |
| C5 | C6 | C7 | N2 | 179.1° | 180.0° |
| C17 | C16 | C7 | C6 | 0.8° | 0.8° |
| C17 | C16 | C7 | C11 | 179.8° | 179.5° |
| C17 | C16 | C11 | N3 | 0.5° | 1.7° |
| C17 | C16 | C7 | N2 | 179.1° | 179.3° |
| C17 | C16 | C11 | C10 | 179.2° | 178.9° |
| N3 | C12 | C13 | C14 | 121.3° | 120.9° |
| N3 | C12 | C13 | H14 | 119.9° | 119.6° |
| N3 | C12 | C14 | H14 | 120.3° | 120.1° |
| C12 | N3 | C11 | C16 | 130.6° | 114.6° |
| C12 | N3 | C11 | H13 | 122.3° | 180.0° |
| N3 | C12 | C14 | O | 55.2° | 62.8° |
| C12 | N3 | C11 | C10 | 49.7° | 64.8° |
| N3 | C12 | C13 | H8 | 180.0° | 60.0° |
| N3 | C12 | C13 | H9 | 60.0° | 180.0° |
| N3 | C12 | C13 | H10 | 60.0° | 60.0° |
| N3 | C12 | C14 | H15 | 64.9° | 57.7° |
| N3 | C12 | C14 | H16 | 175.3° | 176.5° |
| C13 | C12 | C14 | H14 | 119.0° | 119.6° |
| C13 | C12 | N3 | C11 | 145.6° | 34.8° |
| C13 | C12 | C14 | O | 65.5° | 57.4° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C12 | N3 | H13 | 23.3° | 145.2° |
| C13 | C12 | C14 | H15 | 174.3° | 178.0° |
| C13 | C12 | C14 | H16 | 54.6° | 63.2° |
| C14 | C12 | N3 | C11 | 24.8° | 85.5° |
| C12 | C14 | O | H15 | 120.1° | 120.5° |
| C12 | C14 | O | H16 | 120.2° | 120.6° |
| C12 | C14 | O | C15 | 83.7° | 64.1° |
| C14 | C12 | C13 | H8 | 58.7° | 60.9° |
| C14 | C12 | C13 | H9 | 178.7° | 59.1° |
| C14 | C12 | C13 | H10 | 61.4° | 179.0° |
| C14 | C12 | N3 | H13 | 97.5° | 94.5° |
| C12 | C14 | H15 | H16 | 119.6° | 118.8° |
| C6 | C7 | C16 | N2 | 179.8° | 179.9° |
| C6 | C7 | C16 | C11 | 179.0° | 179.7° |
| C6 | C7 | N2 | C8 | 0.0° | 0.0° |
| C6 | C7 | N2 | C9 | 179.3° | 179.9° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C7 | C16 | C11 | N3 | 179.7° | 178.8° |
| C7 | C16 | C11 | C10 | 0.6° | 0.6° |
| C16 | C7 | N2 | C8 | 179.8° | 179.9° |
| C16 | C7 | N2 | C9 | 0.8° | 0.2° |
| C16 | C7 | C6 | H2 | 179.3° | 179.8° |
| C7 | C16 | C17 | H12 | 179.8° | 179.6° |
| C16 | C11 | N3 | C10 | 179.6° | 179.4° |
| C11 | C16 | C7 | N2 | 1.1° | 0.2° |
| C16 | C11 | C10 | C9 | 2.6° | 0.7° |
| C16 | C11 | C10 | C15 | 171.4° | 178.8° |
| C11 | C16 | C17 | H12 | 0.1° | 0.1° |
| C16 | C11 | N3 | H13 | 107.1° | 65.5° |
| N3 | C11 | C10 | C9 | 177.8° | 178.7° |
| N3 | C11 | C10 | C15 | 8.2° | 1.8° |
| C11 | N3 | C12 | H14 | 94.9° | 154.4° |
| C14 | O | C15 | C10 | 18.6° | 80.2° |
| C14 | O | C15 | O1 | 164.2° | 99.8° |
| O | C14 | C12 | H14 | 175.5° | 177.0° |
| O | C14 | H15 | H16 | 119.6° | 118.9° |
| C7 | N2 | C8 | C9 | 179.3° | 179.9° |
| C7 | N2 | C9 | C10 | 1.0° | 0.1° |
| C7 | N2 | C9 | O2 | 177.7° | 179.9° |
| N2 | C7 | C6 | H2 | 0.9° | 0.1° |
| C7 | N2 | C8 | H4 | 180.0° | 89.9° |
| C7 | N2 | C8 | H5 | 60.0° | 150.0° |
| C7 | N2 | C8 | H6 | 60.0° | 30.0° |
| C11 | C10 | C9 | N2 | 2.8° | 0.3° |
| C11 | C10 | C9 | C15 | 174.5° | 179.5° |
| C11 | C10 | C15 | O | 39.1° | 63.1° |
| C11 | C10 | C9 | O2 | 175.8° | 179.6° |
| C11 | C10 | C15 | O1 | 137.8° | 116.9° |
| C10 | C11 | N3 | H13 | 72.5° | 115.1° |
| C8 | N2 | C9 | C10 | 178.3° | 179.9° |
| C8 | N2 | C9 | O2 | 3.0° | 0.0° |
| N2 | C8 | H4 | H5 | 120.0° | 120.0° |
| N2 | C8 | H4 | H6 | 120.0° | 119.9° |
| N2 | C8 | H5 | H6 | 120.0° | 120.0° |
| N2 | C9 | C10 | O2 | 178.6° | 179.9° |
| N2 | C9 | C10 | C15 | 171.7° | 179.2° |
| C9 | N2 | C8 | H4 | 0.7° | 90.0° |
| C9 | N2 | C8 | H5 | 119.4° | 30.0° |
| C9 | N2 | C8 | H6 | 120.7° | 150.1° |
| C9 | C10 | C15 | O | 146.5° | 117.3° |
| C9 | C10 | C15 | O1 | 36.6° | 62.6° |
| C10 | C15 | O | O1 | 177.2° | 180.0° |
| C15 | C10 | C9 | O2 | 9.7° | 0.9° |
| C15 | O | C14 | H15 | 36.4° | 56.4° |
| C15 | O | C14 | H16 | 156.1° | 175.3° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H3 | C1 | C2 | H7 | 0.2° | 0.1° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H8 | C13 | C12 | H14 | 60.1° | 179.6° |
| H9 | C13 | C12 | H14 | 59.9° | 60.4° |
| H10 | C13 | C12 | H14 | 179.9° | 59.6° |
| H13 | N3 | C12 | H14 | 142.8° | 25.6° |
| H14 | C12 | C14 | H15 | 55.3° | 62.4° |
| H14 | C12 | C14 | H16 | 64.4° | 56.4° |
