5XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.75Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.48Å | |
| C9 | N | sing | 1.39Å | 1.40Å | |
| O | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N1 | sing | 1.35Å | 1.39Å | |
| N | C8 | sing | 1.37Å | 1.46Å | Aromatic |
| N | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C16 | sing | 1.39Å | 1.30Å | |
| C8 | C7 | doub | 1.35Å | 1.52Å | Aromatic |
| C16 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.50Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.33Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C5 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.0° | 120.4° |
| C12 | C11 | C10 | 120.1° | 120.6° |
| C12 | C11 | H6 | 120.0° | 119.7° |
| C11 | C12 | H10 | 120.0° | 119.8° |
| C12 | C13 | CL | 115.4° | 120.2° |
| C12 | C13 | C14 | 122.1° | 119.5° |
| C13 | C12 | H10 | 120.0° | 119.8° |
| C11 | C10 | C9 | 119.6° | 119.9° |
| C10 | C11 | H6 | 119.9° | 119.7° |
| C11 | C10 | H9 | 120.2° | 120.1° |
| CL | C13 | C14 | 122.1° | 120.2° |
| C13 | C14 | C9 | 115.7° | 120.0° |
| C13 | C14 | C15 | 124.9° | 121.2° |
| C10 | C9 | C14 | 122.5° | 119.6° |
| C10 | C9 | N | 120.7° | 120.9° |
| C9 | C10 | H9 | 120.2° | 120.0° |
| C9 | C14 | C15 | 119.4° | 118.8° |
| C14 | C9 | N | 116.8° | 119.4° |
| C14 | C15 | O | 121.8° | 120.6° |
| C14 | C15 | N1 | 118.1° | 118.8° |
| C9 | N | C8 | 125.0° | 131.0° |
| C9 | N | C16 | 121.5° | 120.5° |
| O | C15 | N1 | 119.8° | 120.6° |
| C15 | N1 | C16 | 120.3° | 121.1° |
| C15 | N1 | H11 | 119.8° | 119.5° |
| C8 | N | C16 | 113.0° | 108.5° |
| N | C8 | C7 | 103.3° | 108.4° |
| N | C8 | H8 | 128.3° | 125.8° |
| N | C16 | N1 | 123.7° | 121.4° |
| N | C16 | C6 | 108.9° | 107.9° |
| N1 | C16 | C6 | 127.3° | 130.6° |
| C16 | N1 | H11 | 119.8° | 119.5° |
| C8 | C7 | C6 | 106.1° | 107.6° |
| C8 | C7 | H7 | 126.9° | 126.2° |
| C7 | C8 | H8 | 128.3° | 125.8° |
| C16 | C6 | C7 | 107.7° | 107.5° |
| C16 | C6 | C5 | 125.4° | 126.3° |
| C7 | C6 | C5 | 126.9° | 126.2° |
| C6 | C7 | H7 | 126.9° | 126.2° |
| C6 | C5 | C2 | 127.7° | 109.5° |
| C6 | C5 | H4 | 104.7° | 109.5° |
| C6 | C5 | H5 | 104.7° | 109.5° |
| C | C1 | C2 | 112.5° | 109.5° |
| C | C1 | H15 | 108.7° | 109.5° |
| C | C1 | H16 | 108.7° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.4° | 109.5° |
| C5 | C2 | C1 | 105.6° | 109.5° |
| C5 | C2 | C3 | 111.0° | 109.5° |
| C2 | C5 | H4 | 104.7° | 109.5° |
| C2 | C5 | H5 | 104.7° | 109.5° |
| C5 | C2 | H14 | 110.1° | 109.5° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | H14 | 109.4° | 109.4° |
| C2 | C1 | H15 | 108.7° | 109.5° |
| C2 | C1 | H16 | 108.7° | 109.4° |
| C2 | C3 | C4 | 113.9° | 109.5° |
| C2 | C3 | H12 | 108.4° | 109.5° |
| C2 | C3 | H13 | 108.4° | 109.5° |
| C3 | C2 | H14 | 110.0° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.4° |
| C3 | C4 | H3 | 109.4° | 109.5° |
| C4 | C3 | H12 | 108.3° | 109.4° |
| C4 | C3 | H13 | 108.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H10 | 180.0° | 179.2° |
| C12 | C11 | C10 | H6 | 180.0° | 179.5° |
| C11 | C12 | C13 | CL | 170.1° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.5° |
| C12 | C11 | C10 | C9 | 0.6° | 0.5° |
| C12 | C11 | C10 | H9 | 179.4° | 179.5° |
| C13 | C12 | C11 | C10 | 1.0° | 0.8° |
| C12 | C13 | CL | C14 | 172.7° | 179.5° |
| C12 | C13 | C14 | C9 | 2.5° | 0.0° |
| C12 | C13 | C14 | C15 | 178.7° | 179.7° |
| C13 | C12 | C11 | H6 | 179.0° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C11 | C10 | C9 | N | 178.6° | 180.0° |
| C10 | C11 | C12 | H10 | 179.0° | 180.0° |
| CL | C13 | C14 | C9 | 169.7° | 179.5° |
| CL | C13 | C14 | C15 | 9.1° | 0.2° |
| CL | C13 | C12 | H10 | 9.9° | 0.8° |
| C13 | C14 | C9 | C10 | 0.9° | 0.3° |
| C13 | C14 | C9 | C15 | 178.9° | 179.7° |
| C13 | C14 | C9 | N | 177.2° | 179.7° |
| C13 | C14 | C15 | O | 11.4° | 0.3° |
| C13 | C14 | C15 | N1 | 175.2° | 179.8° |
| C14 | C13 | C12 | H10 | 177.4° | 179.7° |
| C10 | C9 | C14 | N | 178.1° | 180.0° |
| C10 | C9 | C14 | C15 | 179.7° | 179.9° |
| C10 | C9 | N | C8 | 5.4° | 0.0° |
| C10 | C9 | N | C16 | 176.7° | 180.0° |
| C9 | C10 | C11 | H6 | 179.4° | 180.0° |
| C9 | C14 | C15 | O | 169.9° | 180.0° |
| C9 | C14 | C15 | N1 | 3.5° | 0.1° |
| C14 | C9 | N | C8 | 172.6° | 180.0° |
| C14 | C9 | N | C16 | 1.4° | 0.0° |
| C14 | C9 | C10 | H9 | 179.4° | 180.0° |
| C15 | C14 | C9 | N | 1.7° | 0.1° |
| C14 | C15 | O | N1 | 173.3° | 179.9° |
| C14 | C15 | N1 | C16 | 2.3° | 0.1° |
| C14 | C15 | N1 | H11 | 177.7° | 180.0° |
| C9 | N | C8 | C16 | 171.9° | 179.9° |
| C9 | N | C16 | N1 | 2.8° | 0.0° |
| C9 | N | C8 | C7 | 180.0° | 179.9° |
| C9 | N | C16 | C6 | 175.5° | 180.0° |
| C9 | N | C8 | H8 | 0.1° | 0.1° |
| N | C9 | C10 | H9 | 1.4° | 0.1° |
| O | C15 | N1 | C16 | 171.3° | 180.0° |
| O | C15 | N1 | H11 | 8.7° | 0.0° |
| C15 | N1 | C16 | N | 0.8° | 0.1° |
| C15 | N1 | C16 | H11 | 180.0° | 179.9° |
| C15 | N1 | C16 | C6 | 177.2° | 179.9° |
| C8 | N | C16 | N1 | 175.1° | 180.0° |
| N | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | N | C16 | C6 | 3.3° | 0.0° |
| N | C8 | C7 | C6 | 9.5° | 0.0° |
| N | C8 | C7 | H7 | 170.6° | 180.0° |
| N | C16 | N1 | C6 | 178.0° | 180.0° |
| C16 | N | C8 | C7 | 8.1° | 0.0° |
| N | C16 | C6 | C7 | 3.3° | 0.0° |
| N | C16 | C6 | C5 | 175.8° | 180.0° |
| C16 | N | C8 | H8 | 171.9° | 180.0° |
| N | C16 | N1 | H11 | 179.2° | 180.0° |
| N1 | C16 | C6 | C7 | 178.5° | 180.0° |
| N1 | C16 | C6 | C5 | 2.4° | 0.0° |
| C8 | C7 | C6 | C16 | 8.1° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 171.0° | 180.0° |
| C16 | C6 | C7 | C5 | 179.1° | 180.0° |
| C16 | C6 | C5 | C2 | 177.7° | 85.0° |
| C16 | C6 | C5 | H4 | 55.3° | 155.0° |
| C16 | C6 | C5 | H5 | 59.9° | 35.0° |
| C16 | C6 | C7 | H7 | 171.9° | 180.0° |
| C6 | C16 | N1 | H11 | 2.8° | 0.0° |
| C7 | C6 | C5 | C2 | 1.2° | 95.0° |
| C7 | C6 | C5 | H4 | 123.6° | 25.0° |
| C7 | C6 | C5 | H5 | 121.2° | 145.0° |
| C6 | C7 | C8 | H8 | 170.5° | 180.0° |
| C6 | C5 | C2 | H4 | 122.4° | 120.0° |
| C6 | C5 | C2 | H5 | 122.4° | 120.0° |
| C6 | C5 | C2 | C1 | 126.6° | 175.0° |
| C6 | C5 | C2 | C3 | 113.5° | 65.0° |
| C6 | C5 | H4 | H5 | 111.8° | 120.1° |
| C5 | C6 | C7 | H7 | 9.0° | 0.0° |
| C6 | C5 | C2 | H14 | 8.6° | 55.0° |
| C | C1 | C2 | C5 | 71.9° | 65.6° |
| C | C1 | C2 | H15 | 120.5° | 120.1° |
| C | C1 | C2 | H16 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 167.9° | 174.4° |
| C | C1 | C2 | H14 | 46.6° | 54.4° |
| C | C1 | H15 | H16 | 118.6° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 119.9° |
| C5 | C2 | C1 | C3 | 120.2° | 120.0° |
| C5 | C2 | C1 | H14 | 118.5° | 120.0° |
| C5 | C2 | C3 | H14 | 122.1° | 120.0° |
| C5 | C2 | C3 | C4 | 65.7° | 174.3° |
| C2 | C5 | H4 | H5 | 111.8° | 119.9° |
| C5 | C2 | C3 | H12 | 54.9° | 65.7° |
| C5 | C2 | C3 | H13 | 173.6° | 54.3° |
| C5 | C2 | C1 | H15 | 48.5° | 174.4° |
| C5 | C2 | C1 | H16 | 167.6° | 54.4° |
| C1 | C2 | C3 | H14 | 121.0° | 120.0° |
| C1 | C2 | C3 | C4 | 177.3° | 65.7° |
| C1 | C2 | C5 | H4 | 111.0° | 65.0° |
| C1 | C2 | C5 | H5 | 4.2° | 54.9° |
| C1 | C2 | C3 | H12 | 62.0° | 54.3° |
| C1 | C2 | C3 | H13 | 56.6° | 174.3° |
| C2 | C1 | H15 | H16 | 118.6° | 119.9° |
| C2 | C1 | C | H17 | 180.0° | 65.9° |
| C2 | C1 | C | H18 | 60.0° | 54.2° |
| C2 | C1 | C | H19 | 60.0° | 174.1° |
| C2 | C3 | C4 | H12 | 120.7° | 120.0° |
| C2 | C3 | C4 | H13 | 120.7° | 120.0° |
| C2 | C3 | C4 | H1 | 180.0° | 65.9° |
| C2 | C3 | C4 | H2 | 60.0° | 54.1° |
| C2 | C3 | C4 | H3 | 60.0° | 174.1° |
| C3 | C2 | C5 | H4 | 9.0° | 55.0° |
| C3 | C2 | C5 | H5 | 124.2° | 175.0° |
| C2 | C3 | H12 | H13 | 118.0° | 120.0° |
| C3 | C2 | C1 | H15 | 71.7° | 54.3° |
| C3 | C2 | C1 | H16 | 47.4° | 65.6° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 119.9° | 120.0° |
| C4 | C3 | H12 | H13 | 118.0° | 120.0° |
| C4 | C3 | C2 | H14 | 56.3° | 54.3° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C3 | H12 | 59.3° | 54.1° |
| H1 | C4 | C3 | H13 | 59.3° | 174.1° |
| H2 | C4 | C3 | H12 | 179.4° | 174.1° |
| H2 | C4 | C3 | H13 | 60.7° | 66.0° |
| H3 | C4 | C3 | H12 | 60.7° | 65.9° |
| H3 | C4 | C3 | H13 | 179.4° | 54.1° |
| H4 | C5 | C2 | H14 | 131.0° | 175.1° |
| H5 | C5 | C2 | H14 | 113.8° | 65.0° |
| H6 | C11 | C10 | H9 | 0.6° | 0.0° |
| H6 | C11 | C12 | H10 | 1.0° | 0.5° |
| H7 | C7 | C8 | H8 | 9.5° | 0.0° |
| H12 | C3 | C2 | H14 | 177.0° | 174.3° |
| H13 | C3 | C2 | H14 | 64.3° | 65.7° |
| H14 | C2 | C1 | H15 | 167.0° | 65.7° |
| H14 | C2 | C1 | H16 | 73.9° | 174.4° |
| H15 | C1 | C | H17 | 59.6° | 174.0° |
| H15 | C1 | C | H18 | 60.5° | 65.9° |
| H15 | C1 | C | H19 | 179.5° | 54.0° |
| H16 | C1 | C | H17 | 59.5° | 54.0° |
| H16 | C1 | C | H18 | 179.5° | 174.1° |
| H16 | C1 | C | H19 | 60.5° | 65.9° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
