4LK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C9 | sing | 1.46Å | 1.43Å | |
| O10 | C11 | sing | 1.34Å | 1.37Å | |
| C9 | C8 | sing | 1.54Å | 1.51Å | |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | N7 | sing | 1.34Å | 1.38Å | |
| C8 | N7 | sing | 1.47Å | 1.44Å | |
| N7 | C4 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.42Å | |
| C31 | O30 | sing | 1.43Å | 1.44Å | |
| C28 | N14 | sing | 1.35Å | 1.38Å | |
| C28 | C29 | doub | 1.36Å | 1.34Å | |
| N14 | N15 | sing | 1.28Å | 1.36Å | |
| O30 | C29 | sing | 1.36Å | 1.39Å | |
| C29 | C32 | sing | 1.42Å | 1.48Å | |
| N15 | C16 | doub | 1.32Å | 1.30Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C16 | sing | 1.47Å | 1.50Å | |
| C32 | O33 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.48Å | 1.43Å | |
| C27 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.40Å | 1.40Å | |
| C17 | N21 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N21 | N20 | sing | 1.40Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| N20 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O10 | C11 | 109.6° | 109.5° |
| O10 | C9 | C8 | 106.8° | 104.0° |
| O10 | C9 | H13 | 110.1° | 110.8° |
| O10 | C9 | H18 | 110.1° | 110.4° |
| O10 | C11 | O12 | 123.2° | 123.1° |
| O10 | C11 | N7 | 108.9° | 113.9° |
| C9 | C8 | N7 | 102.5° | 103.7° |
| C9 | C8 | H12 | 111.2° | 110.9° |
| C8 | C9 | H13 | 110.1° | 110.5° |
| C9 | C8 | H17 | 111.2° | 110.4° |
| C8 | C9 | H18 | 110.1° | 110.4° |
| O12 | C11 | N7 | 127.8° | 123.1° |
| C11 | N7 | C8 | 112.1° | 108.9° |
| C11 | N7 | C4 | 125.5° | 125.6° |
| C8 | N7 | C4 | 121.3° | 125.5° |
| N7 | C8 | H12 | 111.2° | 110.6° |
| N7 | C8 | H17 | 111.2° | 110.6° |
| N7 | C4 | C3 | 121.2° | 120.0° |
| N7 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C4 | C3 | H9 | 119.9° | 120.0° |
| C3 | C2 | F1 | 118.6° | 120.1° |
| C3 | C2 | C13 | 122.0° | 119.9° |
| C2 | C3 | H9 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H6 | 119.8° | 120.0° |
| F1 | C2 | C13 | 119.5° | 120.0° |
| C2 | C13 | C6 | 117.0° | 120.0° |
| C2 | C13 | N14 | 122.5° | 120.0° |
| C5 | C6 | C13 | 121.7° | 120.0° |
| C6 | C5 | H6 | 119.8° | 119.9° |
| C5 | C6 | H7 | 119.1° | 120.0° |
| C6 | C13 | N14 | 120.4° | 120.0° |
| C13 | C6 | H7 | 119.1° | 120.0° |
| C13 | N14 | C28 | 125.7° | 118.3° |
| C13 | N14 | N15 | 111.9° | 118.3° |
| C31 | O30 | C29 | 110.2° | 117.0° |
| O30 | C31 | H14 | 109.5° | 109.5° |
| O30 | C31 | H15 | 109.5° | 109.5° |
| O30 | C31 | H16 | 109.5° | 109.5° |
| N14 | C28 | C29 | 124.9° | 120.7° |
| C28 | N14 | N15 | 122.4° | 123.4° |
| N14 | C28 | H11 | 117.5° | 119.6° |
| C28 | C29 | O30 | 128.0° | 121.1° |
| C28 | C29 | C32 | 114.6° | 117.8° |
| C29 | C28 | H11 | 117.5° | 119.7° |
| N14 | N15 | C16 | 118.7° | 122.1° |
| O30 | C29 | C32 | 117.5° | 121.1° |
| C29 | C32 | C16 | 117.1° | 117.2° |
| C29 | C32 | O33 | 123.3° | 121.4° |
| N15 | C16 | C32 | 122.3° | 118.8° |
| N15 | C16 | C17 | 118.7° | 120.6° |
| C26 | C25 | C24 | 120.1° | 120.2° |
| C25 | C26 | C27 | 120.2° | 120.1° |
| C26 | C25 | H1 | 119.9° | 119.9° |
| C25 | C26 | H3 | 119.9° | 120.0° |
| C25 | C24 | C23 | 120.4° | 120.0° |
| C24 | C25 | H1 | 120.0° | 119.9° |
| C25 | C24 | H2 | 119.8° | 120.0° |
| C26 | C27 | C22 | 118.9° | 119.9° |
| C27 | C26 | H3 | 119.9° | 120.0° |
| C26 | C27 | H5 | 120.6° | 120.0° |
| C24 | C23 | C22 | 118.7° | 119.9° |
| C23 | C24 | H2 | 119.8° | 119.9° |
| C24 | C23 | H4 | 120.7° | 120.0° |
| C16 | C32 | O33 | 119.6° | 121.4° |
| C32 | C16 | C17 | 119.0° | 120.6° |
| C16 | C17 | N21 | 124.1° | 126.5° |
| C16 | C17 | C18 | 130.4° | 126.4° |
| C27 | C22 | C23 | 121.8° | 119.9° |
| C27 | C22 | N21 | 118.8° | 120.1° |
| C22 | C27 | H5 | 120.5° | 120.0° |
| C23 | C22 | N21 | 119.4° | 120.1° |
| C22 | C23 | H4 | 120.7° | 120.1° |
| C22 | N21 | C17 | 126.4° | 126.1° |
| C22 | N21 | N20 | 119.1° | 126.1° |
| N21 | C17 | C18 | 105.4° | 107.1° |
| C17 | N21 | N20 | 113.9° | 107.8° |
| C17 | C18 | C19 | 105.0° | 107.7° |
| C17 | C18 | H8 | 127.5° | 126.2° |
| N21 | N20 | C19 | 103.7° | 108.7° |
| C18 | C19 | N20 | 112.0° | 108.8° |
| C19 | C18 | H8 | 127.5° | 126.2° |
| C18 | C19 | H10 | 124.0° | 125.6° |
| N20 | C19 | H10 | 124.0° | 125.6° |
| H12 | C8 | H17 | 109.5° | 110.5° |
| H13 | C9 | H18 | 109.5° | 110.5° |
| H14 | C31 | H15 | 109.5° | 109.4° |
| H14 | C31 | H16 | 109.4° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C9 | C8 | H13 | 119.6° | 119.0° |
| O10 | C9 | C8 | H18 | 119.6° | 118.4° |
| C9 | O10 | C11 | O12 | 178.8° | 179.7° |
| C9 | O10 | C11 | N7 | 1.5° | 0.0° |
| O10 | C9 | C8 | N7 | 0.5° | 0.4° |
| O10 | C9 | C8 | H12 | 118.4° | 118.3° |
| O10 | C9 | H13 | H18 | 121.2° | 122.7° |
| O10 | C9 | C8 | H17 | 119.4° | 118.8° |
| C11 | O10 | C9 | C8 | 0.6° | 0.3° |
| O10 | C11 | O12 | N7 | 179.6° | 179.7° |
| O10 | C11 | N7 | C8 | 1.9° | 0.2° |
| O10 | C11 | N7 | C4 | 170.1° | 179.7° |
| C11 | O10 | C9 | H13 | 118.9° | 118.5° |
| C11 | O10 | C9 | H18 | 120.2° | 118.7° |
| C9 | C8 | N7 | C11 | 1.4° | 0.4° |
| C9 | C8 | N7 | H12 | 118.9° | 119.0° |
| C9 | C8 | N7 | H17 | 118.9° | 118.3° |
| C9 | C8 | N7 | C4 | 170.2° | 179.6° |
| C9 | C8 | H12 | H17 | 123.3° | 122.7° |
| C8 | C9 | H13 | H18 | 121.2° | 122.5° |
| O12 | C11 | N7 | C8 | 178.5° | 180.0° |
| O12 | C11 | N7 | C4 | 10.2° | 0.0° |
| C11 | N7 | C8 | C4 | 168.8° | 180.0° |
| C11 | N7 | C4 | C3 | 19.9° | 0.1° |
| C11 | N7 | C4 | C5 | 161.0° | 179.9° |
| C11 | N7 | C8 | H12 | 117.4° | 118.6° |
| C11 | N7 | C8 | H17 | 120.3° | 118.7° |
| C8 | N7 | C4 | C3 | 172.9° | 180.0° |
| C8 | N7 | C4 | C5 | 6.2° | 0.0° |
| N7 | C8 | H12 | H17 | 123.2° | 122.7° |
| N7 | C8 | C9 | H13 | 120.0° | 118.6° |
| N7 | C8 | C9 | H18 | 119.1° | 118.8° |
| N7 | C4 | C3 | C5 | 179.2° | 180.0° |
| N7 | C4 | C3 | C2 | 179.1° | 179.5° |
| N7 | C4 | C5 | C6 | 179.6° | 180.0° |
| N7 | C4 | C5 | H6 | 0.4° | 0.2° |
| N7 | C4 | C3 | H9 | 0.9° | 0.0° |
| C4 | N7 | C8 | H12 | 51.3° | 61.4° |
| C4 | N7 | C8 | H17 | 70.9° | 61.3° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C4 | C3 | C2 | F1 | 178.4° | 180.0° |
| C4 | C3 | C2 | C13 | 1.2° | 0.8° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | H6 | 178.8° | 179.8° |
| C2 | C3 | C4 | C5 | 1.7° | 0.5° |
| C3 | C2 | F1 | C13 | 179.7° | 179.2° |
| C3 | C2 | C13 | C6 | 0.2° | 0.5° |
| C3 | C2 | C13 | N14 | 177.3° | 179.5° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | C13 | 0.1° | 0.3° |
| C4 | C5 | C6 | H7 | 179.9° | 179.7° |
| C5 | C4 | C3 | H9 | 178.3° | NaN° |
| F1 | C2 | C13 | C6 | 179.5° | 179.7° |
| F1 | C2 | C13 | N14 | 2.4° | 0.3° |
| F1 | C2 | C3 | H9 | 1.6° | 0.5° |
| C2 | C13 | C6 | C5 | 0.4° | 0.0° |
| C2 | C13 | C6 | N14 | 177.2° | 180.0° |
| C2 | C13 | N14 | C28 | 48.7° | 95.0° |
| C2 | C13 | N14 | N15 | 129.7° | 85.0° |
| C2 | C13 | C6 | H7 | 179.6° | 180.0° |
| C13 | C2 | C3 | H9 | 178.8° | 179.7° |
| C5 | C6 | C13 | H7 | 180.0° | 180.0° |
| C5 | C6 | C13 | N14 | 176.8° | 180.0° |
| C6 | C13 | N14 | C28 | 134.3° | 85.0° |
| C6 | C13 | N14 | N15 | 47.3° | 95.0° |
| C13 | C6 | C5 | H6 | 179.9° | 180.0° |
| C13 | N14 | C28 | N15 | 178.3° | 180.0° |
| C13 | N14 | C28 | C29 | 178.9° | 180.0° |
| C13 | N14 | N15 | C16 | 179.6° | 180.0° |
| N14 | C13 | C6 | H7 | 3.2° | 0.0° |
| C13 | N14 | C28 | H11 | 1.1° | 0.3° |
| C31 | O30 | C29 | C28 | 8.2° | 0.0° |
| C31 | O30 | C29 | C32 | 171.5° | 180.0° |
| O30 | C31 | H14 | H15 | 120.0° | 120.0° |
| O30 | C31 | H14 | H16 | 120.0° | 120.0° |
| O30 | C31 | H15 | H16 | 120.0° | 120.0° |
| N14 | C28 | C29 | H11 | 180.0° | 179.7° |
| N14 | C28 | C29 | O30 | 179.5° | 180.0° |
| N14 | C28 | C29 | C32 | 0.3° | 0.0° |
| C28 | N14 | N15 | C16 | 1.1° | 0.0° |
| C29 | C28 | N14 | N15 | 0.6° | 0.0° |
| C28 | C29 | O30 | C32 | 179.8° | 180.0° |
| C28 | C29 | C32 | C16 | 0.6° | 0.0° |
| C28 | C29 | C32 | O33 | 179.8° | 179.9° |
| N14 | N15 | C16 | C32 | 0.8° | 0.0° |
| N14 | N15 | C16 | C17 | 178.8° | 180.0° |
| N15 | N14 | C28 | H11 | 179.4° | 179.7° |
| O30 | C29 | C32 | C16 | 179.2° | 180.0° |
| O30 | C29 | C32 | O33 | 0.0° | 0.1° |
| O30 | C29 | C28 | H11 | 0.5° | 0.3° |
| C29 | O30 | C31 | H14 | 180.0° | 60.0° |
| C29 | O30 | C31 | H15 | 60.0° | 60.0° |
| C29 | O30 | C31 | H16 | 60.0° | 180.0° |
| C29 | C32 | C16 | N15 | 0.0° | 0.0° |
| C29 | C32 | C16 | O33 | 179.3° | 179.9° |
| C29 | C32 | C16 | C17 | 177.9° | 180.0° |
| C32 | C29 | C28 | H11 | 179.7° | 179.7° |
| N15 | C16 | C32 | C17 | 177.9° | 180.0° |
| N15 | C16 | C32 | O33 | 179.3° | 179.9° |
| N15 | C16 | C17 | N21 | 29.7° | 123.6° |
| N15 | C16 | C17 | C18 | 147.5° | 56.1° |
| C26 | C25 | C24 | H1 | 180.0° | 179.7° |
| C25 | C26 | C27 | H3 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C26 | C27 | C22 | 0.1° | 0.0° |
| C26 | C25 | C24 | H2 | 179.8° | 179.9° |
| C25 | C26 | C27 | H5 | 179.9° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H2 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C25 | C26 | H3 | 179.9° | 180.0° |
| C25 | C24 | C23 | H4 | 179.8° | 180.0° |
| C26 | C27 | C22 | H5 | 180.0° | 179.9° |
| C26 | C27 | C22 | C23 | 0.1° | 0.1° |
| C26 | C27 | C22 | N21 | 179.9° | 180.0° |
| C27 | C26 | C25 | H1 | 179.9° | 179.7° |
| C24 | C23 | C22 | C27 | 0.1° | 0.1° |
| C24 | C23 | C22 | H4 | 180.0° | 179.9° |
| C24 | C23 | C22 | N21 | 179.9° | 180.0° |
| C23 | C24 | C25 | H1 | 179.8° | 179.7° |
| C32 | C16 | C17 | N21 | 152.3° | 56.4° |
| C32 | C16 | C17 | C18 | 30.5° | 123.9° |
| O33 | C32 | C16 | C17 | 1.4° | 0.0° |
| C16 | C17 | N21 | C22 | 11.6° | 0.3° |
| C16 | C17 | N21 | C18 | 177.8° | 179.7° |
| C16 | C17 | N21 | N20 | 177.8° | 180.0° |
| C16 | C17 | C18 | C19 | 177.9° | 179.7° |
| C16 | C17 | C18 | H8 | 2.0° | 0.0° |
| C27 | C22 | C23 | N21 | 180.0° | 180.0° |
| C27 | C22 | N21 | C17 | 110.1° | 41.1° |
| C27 | C22 | N21 | N20 | 79.6° | 139.2° |
| C22 | C27 | C26 | H3 | 179.9° | 180.0° |
| C27 | C22 | C23 | H4 | 179.9° | 180.0° |
| C23 | C22 | N21 | C17 | 69.9° | 138.9° |
| C23 | C22 | N21 | N20 | 100.4° | 40.8° |
| C22 | C23 | C24 | H2 | 179.8° | 180.0° |
| C23 | C22 | C27 | H5 | 179.9° | 179.9° |
| C22 | N21 | C17 | N20 | 170.7° | 179.8° |
| C22 | N21 | C17 | C18 | 170.7° | 180.0° |
| C22 | N21 | N20 | C19 | 171.0° | 179.8° |
| N21 | C22 | C23 | H4 | 0.1° | 0.0° |
| N21 | C22 | C27 | H5 | 0.1° | 0.1° |
| N21 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | N21 | N20 | C19 | 0.4° | 0.4° |
| N21 | C17 | C18 | H8 | 179.6° | 179.7° |
| C18 | C17 | N21 | N20 | 0.0° | 0.3° |
| C17 | C18 | C19 | H8 | 180.0° | 179.7° |
| C17 | C18 | C19 | N20 | 0.7° | 0.2° |
| C17 | C18 | C19 | H10 | 179.3° | 179.8° |
| N21 | N20 | C19 | C18 | 0.6° | 0.4° |
| N21 | N20 | C19 | H10 | 179.3° | 179.6° |
| C18 | C19 | N20 | H10 | 180.0° | 180.0° |
| N20 | C19 | C18 | H8 | 179.3° | 180.0° |
| H1 | C25 | C24 | H2 | 0.2° | 0.2° |
| H1 | C25 | C26 | H3 | 0.1° | 0.3° |
| H2 | C24 | C23 | H4 | 0.2° | 0.1° |
| H3 | C26 | C27 | H5 | 0.1° | 0.1° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H8 | C18 | C19 | H10 | 0.7° | 0.1° |
| H12 | C8 | C9 | H13 | 1.2° | 122.7° |
| H12 | C8 | C9 | H18 | 122.0° | 0.1° |
| H13 | C9 | C8 | H17 | 121.1° | 0.2° |
| H14 | C31 | H15 | H16 | 120.0° | 120.0° |
| H17 | C8 | C9 | H18 | 0.2° | 122.8° |
