4OQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C17 | sing | 1.47Å | 1.47Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | N2 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C8 | sing | 1.38Å | 1.41Å | |
| CL | C11 | sing | 1.74Å | 1.73Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N1 | doub | 1.28Å | 1.29Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.41Å | |
| C9 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N | sing | 1.40Å | 1.43Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| N | C2 | sing | 1.41Å | 1.43Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N3 | C18 | 110.8° | 111.0° |
| C17 | N3 | C16 | 110.7° | 111.0° |
| N3 | C17 | H10 | 109.5° | 109.4° |
| N3 | C17 | H11 | 109.4° | 109.4° |
| N3 | C17 | H12 | 109.5° | 109.5° |
| C18 | N3 | C16 | 109.9° | 111.3° |
| N3 | C18 | C19 | 111.0° | 109.3° |
| N3 | C18 | H13 | 109.1° | 109.5° |
| N3 | C18 | H14 | 109.1° | 109.5° |
| N3 | C16 | C15 | 110.9° | 109.3° |
| N3 | C16 | H8 | 109.1° | 109.5° |
| N3 | C16 | H9 | 109.1° | 109.5° |
| C18 | C19 | N2 | 109.8° | 108.5° |
| C19 | C18 | H13 | 109.1° | 109.5° |
| C19 | C18 | H14 | 109.1° | 109.5° |
| C18 | C19 | H15 | 109.4° | 109.6° |
| C18 | C19 | H16 | 109.4° | 109.6° |
| C19 | N2 | C15 | 109.8° | 118.3° |
| C19 | N2 | C8 | 119.6° | 120.9° |
| N2 | C19 | H15 | 109.4° | 109.6° |
| N2 | C19 | H16 | 109.4° | 109.6° |
| C16 | C15 | N2 | 109.7° | 108.5° |
| C16 | C15 | H6 | 109.4° | 109.6° |
| C16 | C15 | H7 | 109.4° | 109.6° |
| C15 | C16 | H8 | 109.1° | 109.5° |
| C15 | C16 | H9 | 109.1° | 109.5° |
| C15 | N2 | C8 | 119.1° | 120.9° |
| N2 | C15 | H6 | 109.4° | 109.6° |
| N2 | C15 | H7 | 109.4° | 109.6° |
| N2 | C8 | N1 | 118.4° | 116.8° |
| N2 | C8 | C9 | 115.5° | 116.8° |
| CL | C11 | C10 | 118.8° | 119.8° |
| CL | C11 | C12 | 119.4° | 119.8° |
| C11 | C10 | C9 | 119.7° | 120.0° |
| C10 | C11 | C12 | 121.7° | 120.3° |
| C11 | C10 | H17 | 120.1° | 120.0° |
| C10 | C9 | C8 | 118.5° | 120.0° |
| C10 | C9 | C14 | 119.5° | 119.3° |
| C9 | C10 | H17 | 120.1° | 120.0° |
| N1 | C8 | C9 | 126.0° | 126.4° |
| C8 | N1 | C7 | 124.3° | 127.9° |
| C8 | C9 | C14 | 122.0° | 120.6° |
| C11 | C12 | C13 | 119.2° | 120.2° |
| C11 | C12 | H4 | 120.4° | 119.9° |
| N1 | C7 | C6 | 116.0° | 119.0° |
| N1 | C7 | C2 | 124.6° | 121.6° |
| C9 | C14 | C13 | 119.0° | 120.0° |
| C9 | C14 | N | 120.9° | 119.7° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C13 | C12 | H4 | 120.4° | 119.9° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C6 | C7 | C2 | 119.4° | 119.4° |
| C7 | C6 | C5 | 118.7° | 120.1° |
| C7 | C6 | H22 | 120.6° | 120.0° |
| C7 | C2 | N | 120.1° | 120.9° |
| C7 | C2 | C3 | 119.4° | 119.9° |
| C13 | C14 | N | 120.0° | 120.2° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C14 | N | C2 | 113.8° | 118.6° |
| C14 | N | C1 | 117.7° | 120.7° |
| C6 | C5 | F | 117.9° | 119.9° |
| C6 | C5 | C4 | 123.4° | 120.2° |
| C5 | C6 | H22 | 120.7° | 119.9° |
| C2 | N | C1 | 118.7° | 120.7° |
| N | C2 | C3 | 120.4° | 119.1° |
| N | C1 | C | 114.1° | 109.4° |
| N | C1 | H1 | 108.3° | 109.5° |
| N | C1 | H2 | 108.3° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.3° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| F | C5 | C4 | 118.6° | 119.9° |
| C5 | C4 | C3 | 118.3° | 120.1° |
| C5 | C4 | H23 | 120.8° | 120.0° |
| C | C1 | H1 | 108.3° | 109.5° |
| C | C1 | H2 | 108.3° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C1 | C | H20 | 109.5° | 109.4° |
| C4 | C3 | H3 | 119.6° | 119.8° |
| C3 | C4 | H23 | 120.9° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.9° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.8° |
| H18 | C | H19 | 109.5° | 109.5° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N3 | C18 | C16 | 122.7° | 124.1° |
| C17 | N3 | C18 | C19 | 179.9° | 172.8° |
| C17 | N3 | C16 | C15 | 179.5° | 172.8° |
| C17 | N3 | C16 | H8 | 60.2° | 52.9° |
| C17 | N3 | C16 | H9 | 59.3° | 67.2° |
| N3 | C17 | H10 | H11 | 120.0° | 120.0° |
| N3 | C17 | H10 | H12 | 120.0° | 120.0° |
| N3 | C17 | H11 | H12 | 120.0° | 120.0° |
| C17 | N3 | C18 | H13 | 59.9° | 67.3° |
| C17 | N3 | C18 | H14 | 59.7° | 52.8° |
| N3 | C18 | C19 | H13 | 120.2° | 120.0° |
| N3 | C18 | C19 | H14 | 120.2° | 119.9° |
| N3 | C18 | C19 | N2 | 57.9° | 53.8° |
| C18 | N3 | C16 | C15 | 57.8° | 63.2° |
| C18 | N3 | C16 | H8 | 62.5° | 176.9° |
| C18 | N3 | C16 | H9 | 178.0° | 56.8° |
| C18 | N3 | C17 | H10 | 180.0° | 60.0° |
| C18 | N3 | C17 | H11 | 60.0° | 180.0° |
| C18 | N3 | C17 | H12 | 60.0° | 59.9° |
| N3 | C18 | H13 | H14 | 119.3° | 120.1° |
| N3 | C18 | C19 | H15 | 62.2° | 65.8° |
| N3 | C18 | C19 | H16 | 177.9° | 173.5° |
| C16 | N3 | C18 | C19 | 57.2° | 63.2° |
| N3 | C16 | C15 | H8 | 120.2° | 119.9° |
| N3 | C16 | C15 | H9 | 120.2° | 120.0° |
| N3 | C16 | C15 | N2 | 58.9° | 53.8° |
| N3 | C16 | C15 | H6 | 179.0° | 173.5° |
| N3 | C16 | C15 | H7 | 61.1° | 65.8° |
| N3 | C16 | H8 | H9 | 119.3° | 120.1° |
| C16 | N3 | C17 | H10 | 57.8° | 175.7° |
| C16 | N3 | C17 | H11 | 62.2° | 55.7° |
| C16 | N3 | C17 | H12 | 177.8° | 64.3° |
| C16 | N3 | C18 | H13 | 177.4° | 56.8° |
| C16 | N3 | C18 | H14 | 63.0° | 176.9° |
| C18 | C19 | N2 | H15 | 120.1° | 119.7° |
| C18 | C19 | N2 | H16 | 120.0° | 119.7° |
| C18 | C19 | N2 | C15 | 58.5° | 51.2° |
| C18 | C19 | N2 | C8 | 84.4° | 128.8° |
| C19 | C18 | H13 | H14 | 119.3° | 120.1° |
| C18 | C19 | H15 | H16 | 119.8° | 120.5° |
| C19 | N2 | C15 | C16 | 59.0° | 51.2° |
| C19 | N2 | C15 | C8 | 143.1° | 179.9° |
| C19 | N2 | C8 | N1 | 7.8° | 172.9° |
| C19 | N2 | C8 | C9 | 171.9° | 7.2° |
| C19 | N2 | C15 | H6 | 179.0° | 170.8° |
| C19 | N2 | C15 | H7 | 61.1° | 68.5° |
| N2 | C19 | C18 | H13 | 178.1° | 66.2° |
| N2 | C19 | C18 | H14 | 62.4° | 173.7° |
| N2 | C19 | H15 | H16 | 119.8° | 120.5° |
| C16 | C15 | N2 | H6 | 120.0° | 119.7° |
| C16 | C15 | N2 | H7 | 120.0° | 119.7° |
| C16 | C15 | N2 | C8 | 84.1° | 128.8° |
| C16 | C15 | H6 | H7 | 119.9° | 120.6° |
| C15 | C16 | H8 | H9 | 119.4° | 120.1° |
| C15 | N2 | C8 | N1 | 131.8° | 7.1° |
| C15 | N2 | C8 | C9 | 48.6° | 172.9° |
| N2 | C15 | H6 | H7 | 119.9° | 120.4° |
| N2 | C15 | C16 | H8 | 61.3° | 173.8° |
| N2 | C15 | C16 | H9 | 179.1° | 66.2° |
| C15 | N2 | C19 | H15 | 61.6° | 68.5° |
| C15 | N2 | C19 | H16 | 178.5° | 170.9° |
| N2 | C8 | C9 | C10 | 41.5° | 37.4° |
| N2 | C8 | N1 | C9 | 179.6° | 179.9° |
| N2 | C8 | N1 | C7 | 178.8° | 178.5° |
| N2 | C8 | C9 | C14 | 140.9° | 140.6° |
| C8 | N2 | C15 | H6 | 35.9° | 9.1° |
| C8 | N2 | C15 | H7 | 155.8° | 111.5° |
| C8 | N2 | C19 | H15 | 155.5° | 111.5° |
| C8 | N2 | C19 | H16 | 35.6° | 9.1° |
| CL | C11 | C10 | C12 | 175.5° | 179.9° |
| CL | C11 | C10 | C9 | 173.3° | 179.9° |
| CL | C11 | C12 | C13 | 173.5° | 179.2° |
| CL | C11 | C12 | H4 | 6.5° | 0.7° |
| CL | C11 | C10 | H17 | 6.7° | 0.0° |
| C11 | C10 | C9 | H17 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 176.9° | 176.5° |
| C11 | C10 | C9 | C14 | 0.7° | 1.5° |
| C10 | C11 | C12 | C13 | 2.0° | 0.7° |
| C10 | C11 | C12 | H4 | 178.0° | 179.4° |
| C10 | C9 | C8 | N1 | 138.1° | 142.5° |
| C10 | C9 | C8 | C14 | 177.6° | 178.0° |
| C9 | C10 | C11 | C12 | 2.2° | 0.2° |
| C10 | C9 | C14 | C13 | 0.8° | 1.8° |
| C10 | C9 | C14 | N | 175.7° | 177.0° |
| N1 | C8 | C9 | C14 | 39.5° | 39.5° |
| C8 | N1 | C7 | C6 | 138.9° | 140.0° |
| C8 | N1 | C7 | C2 | 43.0° | 40.8° |
| C9 | C8 | N1 | C7 | 0.8° | 1.4° |
| C8 | C9 | C14 | C13 | 178.4° | 176.2° |
| C8 | C9 | C14 | N | 1.9° | 5.1° |
| C8 | C9 | C10 | H17 | 3.1° | 3.4° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.4° |
| C11 | C12 | C13 | H5 | 179.7° | 179.6° |
| C12 | C11 | C10 | H17 | 177.8° | 179.9° |
| N1 | C7 | C6 | C2 | 178.2° | 179.2° |
| N1 | C7 | C6 | C5 | 177.2° | 177.6° |
| N1 | C7 | C2 | N | 6.4° | 4.8° |
| N1 | C7 | C2 | C3 | 178.0° | 177.1° |
| N1 | C7 | C6 | H22 | 2.8° | 2.4° |
| C9 | C14 | C13 | C12 | 1.1° | 0.9° |
| C9 | C14 | C13 | N | 176.5° | 178.8° |
| C9 | C14 | N | C2 | 61.8° | 58.5° |
| C9 | C14 | N | C1 | 152.7° | 121.5° |
| C9 | C14 | C13 | H5 | 178.9° | 179.1° |
| C14 | C9 | C10 | H17 | 179.3° | 178.6° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | N | 175.5° | 177.9° |
| C7 | C6 | C5 | H22 | 180.0° | 179.9° |
| C6 | C7 | C2 | N | 175.6° | 175.9° |
| C6 | C7 | C2 | C3 | 0.0° | 2.2° |
| C7 | C6 | C5 | F | 176.5° | 179.9° |
| C7 | C6 | C5 | C4 | 1.2° | 0.1° |
| C7 | C2 | N | C14 | 60.5° | 60.5° |
| C2 | C7 | C6 | C5 | 1.0° | 1.7° |
| C7 | C2 | N | C3 | 175.6° | 178.1° |
| C7 | C2 | N | C1 | 154.3° | 119.6° |
| C7 | C2 | C3 | C4 | 0.8° | 1.1° |
| C7 | C2 | C3 | H3 | 179.2° | 178.9° |
| C2 | C7 | C6 | H22 | 179.0° | 178.4° |
| C13 | C14 | N | C2 | 114.7° | 120.3° |
| C13 | C14 | N | C1 | 30.9° | 59.7° |
| C14 | C13 | C12 | H4 | 179.7° | 179.7° |
| C14 | N | C2 | C1 | 145.2° | 180.0° |
| C14 | N | C2 | C3 | 115.0° | 117.7° |
| C14 | N | C1 | C | 151.5° | 90.0° |
| C14 | N | C1 | H1 | 30.8° | 150.0° |
| C14 | N | C1 | H2 | 87.9° | 29.9° |
| N | C14 | C13 | H5 | 4.5° | 2.1° |
| C6 | C5 | F | C4 | 177.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 1.0° |
| C6 | C5 | C4 | H23 | 179.6° | 179.0° |
| C2 | N | C1 | C | 64.7° | 90.0° |
| N | C2 | C3 | C4 | 176.4° | 177.0° |
| C2 | N | C1 | H1 | 174.6° | 30.0° |
| C2 | N | C1 | H2 | 55.9° | 150.0° |
| N | C2 | C3 | H3 | 3.6° | 2.9° |
| C1 | N | C2 | C3 | 30.2° | 62.3° |
| N | C1 | C | H1 | 120.7° | 120.0° |
| N | C1 | C | H2 | 120.7° | 120.0° |
| N | C1 | H1 | H2 | 117.9° | 120.0° |
| N | C1 | C | H18 | 180.0° | 60.0° |
| N | C1 | C | H19 | 60.0° | 60.0° |
| N | C1 | C | H20 | 60.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H23 | 179.3° | 179.5° |
| F | C5 | C4 | C3 | 177.3° | 179.0° |
| F | C5 | C6 | H22 | 3.5° | 0.0° |
| F | C5 | C4 | H23 | 2.7° | 1.0° |
| C5 | C4 | C3 | H23 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.3° | 179.5° |
| C4 | C5 | C6 | H22 | 178.8° | 179.9° |
| C | C1 | H1 | H2 | 117.9° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H20 | 120.0° | 119.9° |
| H1 | C1 | C | H18 | 59.3° | 180.0° |
| H1 | C1 | C | H19 | 179.3° | 59.9° |
| H1 | C1 | C | H20 | 60.7° | 60.0° |
| H2 | C1 | C | H18 | 59.3° | 59.9° |
| H2 | C1 | C | H19 | 60.7° | NaN° |
| H2 | C1 | C | H20 | 179.3° | 60.1° |
| H3 | C3 | C4 | H23 | 0.7° | 0.6° |
| H4 | C12 | C13 | H5 | 0.3° | 0.3° |
| H6 | C15 | C16 | H8 | 58.8° | 66.6° |
| H6 | C15 | C16 | H9 | 60.8° | 53.5° |
| H7 | C15 | C16 | H8 | 178.7° | 54.1° |
| H7 | C15 | C16 | H9 | 59.1° | 174.2° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | C19 | H15 | 58.0° | 174.2° |
| H13 | C18 | C19 | H16 | 61.9° | 53.6° |
| H14 | C18 | C19 | H15 | 177.6° | 54.1° |
| H14 | C18 | C19 | H16 | 57.7° | 66.5° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
