4LB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.32Å | |
| O22 | C21 | sing | 1.34Å | 1.19Å | |
| C21 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C20 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C9 | sing | 1.35Å | 1.36Å | |
| O10 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | O8 | sing | 1.35Å | 1.36Å | |
| O8 | C7 | sing | 1.45Å | 1.46Å | |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.76Å | |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O22 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | O22 | 115.1° | 120.0° |
| O23 | C21 | C17 | 124.6° | 120.0° |
| O22 | C21 | C17 | 120.2° | 120.0° |
| C21 | O22 | H20 | 109.5° | 117.0° |
| C21 | C17 | C19 | 115.0° | 109.5° |
| C21 | C17 | C16 | 107.0° | 109.5° |
| C21 | C17 | H19 | 108.5° | 109.5° |
| C19 | C17 | C16 | 110.1° | 109.5° |
| C17 | C19 | C20 | 109.0° | 109.5° |
| C17 | C19 | H13 | 109.6° | 109.4° |
| C17 | C19 | H14 | 109.6° | 109.4° |
| C19 | C17 | H19 | 108.1° | 109.5° |
| C17 | C16 | C15 | 107.5° | 109.5° |
| C17 | C16 | H11 | 110.0° | 109.5° |
| C17 | C16 | H12 | 109.9° | 109.4° |
| C16 | C17 | H19 | 108.0° | 109.4° |
| C19 | C20 | C13 | 111.0° | 109.5° |
| C20 | C19 | H13 | 109.6° | 109.5° |
| C20 | C19 | H14 | 109.6° | 109.5° |
| C19 | C20 | H15 | 109.1° | 109.5° |
| C19 | C20 | H16 | 109.1° | 109.5° |
| C16 | C15 | C13 | 112.3° | 109.4° |
| C16 | C15 | H9 | 108.8° | 109.4° |
| C16 | C15 | H10 | 108.8° | 109.5° |
| C15 | C16 | H11 | 110.0° | 109.4° |
| C15 | C16 | H12 | 110.0° | 109.5° |
| C20 | C13 | C15 | 114.7° | 109.5° |
| C20 | C13 | C12 | 110.5° | 109.5° |
| C20 | C13 | H8 | 107.2° | 109.5° |
| C13 | C20 | H15 | 109.1° | 109.5° |
| C13 | C20 | H16 | 109.1° | 109.4° |
| C15 | C13 | C12 | 110.0° | 109.4° |
| C15 | C13 | H8 | 107.1° | 109.5° |
| C13 | C15 | H9 | 108.7° | 109.5° |
| C13 | C15 | H10 | 108.8° | 109.5° |
| C13 | C12 | N11 | 106.1° | 109.4° |
| C13 | C12 | H6 | 110.3° | 109.5° |
| C13 | C12 | H7 | 110.3° | 109.5° |
| C12 | C13 | H8 | 107.1° | 109.4° |
| C12 | N11 | C9 | 124.6° | 120.0° |
| N11 | C12 | H6 | 110.3° | 109.5° |
| N11 | C12 | H7 | 110.3° | 109.4° |
| C12 | N11 | H18 | 117.7° | 120.0° |
| N11 | C9 | O10 | 125.4° | 120.0° |
| N11 | C9 | O8 | 116.2° | 120.0° |
| C9 | N11 | H18 | 117.7° | 120.0° |
| O10 | C9 | O8 | 118.3° | 120.0° |
| C9 | O8 | C7 | 118.8° | 117.0° |
| O8 | C7 | C5 | 114.5° | 109.5° |
| O8 | C7 | H4 | 108.2° | 109.4° |
| O8 | C7 | H5 | 108.2° | 109.5° |
| C7 | C5 | C6 | 121.8° | 120.0° |
| C7 | C5 | C4 | 119.3° | 120.0° |
| C5 | C7 | H4 | 108.2° | 109.5° |
| C5 | C7 | H5 | 108.2° | 109.5° |
| C6 | C5 | C4 | 118.9° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.0° |
| C5 | C6 | H17 | 120.0° | 120.0° |
| C5 | C4 | CL1 | 120.9° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C6 | C1 | C2 | 121.0° | 120.0° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C1 | C6 | H17 | 120.0° | 120.0° |
| CL1 | C4 | C3 | 118.8° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.0° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C3 | C2 | H2 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | O22 | C17 | 176.5° | 180.0° |
| O23 | C21 | C17 | C19 | 45.9° | 0.0° |
| O23 | C21 | C17 | C16 | 76.7° | 120.0° |
| O23 | C21 | C17 | H19 | 167.0° | 120.0° |
| O23 | C21 | O22 | H20 | 0.0° | 0.0° |
| O22 | C21 | C17 | C19 | 137.9° | 180.0° |
| O22 | C21 | C17 | C16 | 99.5° | 60.0° |
| O22 | C21 | C17 | H19 | 16.8° | 60.0° |
| C21 | C17 | C19 | C16 | 120.9° | 120.0° |
| C21 | C17 | C19 | H19 | 121.3° | 120.0° |
| C21 | C17 | C16 | H19 | 116.6° | 120.0° |
| C21 | C17 | C19 | C20 | 174.4° | 180.0° |
| C21 | C17 | C16 | C15 | 171.0° | 180.0° |
| C21 | C17 | C16 | H11 | 69.3° | 60.0° |
| C21 | C17 | C16 | H12 | 51.4° | 60.0° |
| C21 | C17 | C19 | H13 | 54.5° | 60.0° |
| C21 | C17 | C19 | H14 | 65.6° | 59.9° |
| C17 | C21 | O22 | H20 | 176.5° | 180.0° |
| C19 | C17 | C16 | H19 | 117.8° | 120.0° |
| C17 | C19 | C20 | H13 | 119.9° | 120.0° |
| C17 | C19 | C20 | H14 | 119.9° | 120.0° |
| C19 | C17 | C16 | C15 | 63.4° | 60.0° |
| C17 | C19 | C20 | C13 | 55.4° | 60.0° |
| C19 | C17 | C16 | H11 | 56.3° | 180.0° |
| C19 | C17 | C16 | H12 | 176.9° | 60.0° |
| C17 | C19 | H13 | H14 | 120.2° | 119.9° |
| C17 | C19 | C20 | H15 | 64.8° | 180.0° |
| C17 | C19 | C20 | H16 | 175.7° | 60.0° |
| C16 | C17 | C19 | C20 | 64.7° | 60.0° |
| C17 | C16 | C15 | H11 | 119.7° | 120.1° |
| C17 | C16 | C15 | H12 | 119.7° | 120.0° |
| C17 | C16 | C15 | C13 | 54.6° | 60.0° |
| C17 | C16 | C15 | H9 | 175.0° | 60.0° |
| C17 | C16 | C15 | H10 | 65.8° | 179.9° |
| C17 | C16 | H11 | H12 | 120.9° | 120.0° |
| C16 | C17 | C19 | H13 | 175.4° | 60.1° |
| C16 | C17 | C19 | H14 | 55.3° | 180.0° |
| C19 | C20 | C13 | H15 | 120.2° | 120.0° |
| C19 | C20 | C13 | H16 | 120.2° | 120.0° |
| C19 | C20 | C13 | C15 | 48.9° | 60.0° |
| C19 | C20 | C13 | C12 | 173.8° | 180.0° |
| C19 | C20 | C13 | H8 | 69.8° | 60.0° |
| C20 | C19 | H13 | H14 | 120.2° | 120.0° |
| C19 | C20 | H15 | H16 | 119.3° | 120.0° |
| C20 | C19 | C17 | H19 | 53.2° | 60.0° |
| C16 | C15 | C13 | C20 | 49.2° | 60.0° |
| C16 | C15 | C13 | H9 | 120.4° | 119.9° |
| C16 | C15 | C13 | H10 | 120.4° | 120.0° |
| C16 | C15 | C13 | C12 | 174.4° | 180.0° |
| C16 | C15 | C13 | H8 | 69.5° | 60.1° |
| C16 | C15 | H9 | H10 | 118.7° | 120.1° |
| C15 | C16 | H11 | H12 | 120.9° | 120.0° |
| C15 | C16 | C17 | H19 | 54.5° | 60.0° |
| C20 | C13 | C15 | C12 | 125.2° | 120.0° |
| C20 | C13 | C15 | H8 | 118.7° | 120.0° |
| C20 | C13 | C12 | H8 | 116.4° | 120.0° |
| C20 | C13 | C12 | N11 | 166.1° | 65.0° |
| C20 | C13 | C12 | H6 | 74.4° | 175.0° |
| C20 | C13 | C12 | H7 | 46.7° | 55.0° |
| C20 | C13 | C15 | H9 | 169.6° | 60.0° |
| C20 | C13 | C15 | H10 | 71.2° | 180.0° |
| C13 | C20 | C19 | H13 | 175.4° | 60.0° |
| C13 | C20 | C19 | H14 | 64.5° | 180.0° |
| C13 | C20 | H15 | H16 | 119.3° | 120.0° |
| C15 | C13 | C12 | H8 | 116.0° | 120.0° |
| C15 | C13 | C12 | N11 | 66.3° | 175.0° |
| C15 | C13 | C12 | H6 | 53.2° | 55.0° |
| C15 | C13 | C12 | H7 | 174.3° | 65.1° |
| C13 | C15 | H9 | H10 | 118.7° | 120.0° |
| C13 | C15 | C16 | H11 | 65.0° | 180.0° |
| C13 | C15 | C16 | H12 | 174.3° | 60.0° |
| C15 | C13 | C20 | H15 | 71.4° | 180.0° |
| C15 | C13 | C20 | H16 | 169.1° | 60.0° |
| C13 | C12 | N11 | H6 | 119.4° | 120.0° |
| C13 | C12 | N11 | H7 | 119.4° | 119.9° |
| C13 | C12 | N11 | C9 | 96.8° | 180.0° |
| C13 | C12 | H6 | H7 | 121.6° | 120.0° |
| C12 | C13 | C15 | H9 | 65.2° | 60.1° |
| C12 | C13 | C15 | H10 | 54.0° | 60.0° |
| C12 | C13 | C20 | H15 | 53.6° | 60.0° |
| C12 | C13 | C20 | H16 | 66.0° | 60.0° |
| C13 | C12 | N11 | H18 | 83.2° | 0.1° |
| C12 | N11 | C9 | H18 | 180.0° | 179.9° |
| C12 | N11 | C9 | O10 | 1.8° | 0.0° |
| C12 | N11 | C9 | O8 | 179.6° | 180.0° |
| N11 | C12 | H6 | H7 | 121.6° | 120.0° |
| N11 | C12 | C13 | H8 | 49.7° | 55.1° |
| N11 | C9 | O10 | O8 | 178.5° | 180.0° |
| N11 | C9 | O8 | C7 | 167.2° | 180.0° |
| C9 | N11 | C12 | H6 | 143.7° | 60.0° |
| C9 | N11 | C12 | H7 | 22.6° | 60.1° |
| O10 | C9 | O8 | C7 | 11.4° | 0.0° |
| O10 | C9 | N11 | H18 | 178.2° | 180.0° |
| C9 | O8 | C7 | C5 | 79.6° | 180.0° |
| C9 | O8 | C7 | H4 | 41.1° | 60.0° |
| C9 | O8 | C7 | H5 | 159.6° | 60.0° |
| O8 | C9 | N11 | H18 | 0.4° | 0.0° |
| O8 | C7 | C5 | H4 | 120.8° | 120.0° |
| O8 | C7 | C5 | H5 | 120.7° | 120.0° |
| O8 | C7 | C5 | C6 | 7.6° | 0.0° |
| O8 | C7 | C5 | C4 | 174.4° | 179.5° |
| O8 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | C5 | C6 | C4 | 178.0° | 179.5° |
| C7 | C5 | C6 | C1 | 179.7° | 180.0° |
| C7 | C5 | C4 | CL1 | 0.5° | 0.3° |
| C7 | C5 | C4 | C3 | 179.4° | 179.7° |
| C5 | C7 | H4 | H5 | 117.7° | 120.0° |
| C7 | C5 | C6 | H17 | 0.3° | 0.1° |
| C5 | C6 | C1 | H17 | 180.0° | 179.9° |
| C6 | C5 | C4 | CL1 | 177.6° | 179.8° |
| C6 | C5 | C4 | C3 | 1.3° | 0.2° |
| C5 | C6 | C1 | C2 | 1.2° | 0.5° |
| C5 | C6 | C1 | H1 | 178.8° | 179.7° |
| C6 | C5 | C7 | H4 | 113.2° | 120.0° |
| C6 | C5 | C7 | H5 | 128.3° | 120.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.5° |
| C5 | C4 | CL1 | C3 | 178.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C7 | H4 | 64.8° | 60.5° |
| C4 | C5 | C7 | H5 | 53.7° | 59.5° |
| C4 | C5 | C6 | H17 | 178.3° | 179.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.7° | 179.8° |
| CL1 | C4 | C3 | C2 | 178.4° | 180.0° |
| CL1 | C4 | C3 | H3 | 1.6° | 0.1° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | H17 | 178.8° | 179.4° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.1° |
| H1 | C1 | C6 | H17 | 1.2° | 0.3° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| H6 | C12 | C13 | H8 | 169.2° | 65.0° |
| H6 | C12 | N11 | H18 | 36.2° | 120.0° |
| H7 | C12 | C13 | H8 | 69.7° | 175.0° |
| H7 | C12 | N11 | H18 | 157.4° | 120.0° |
| H8 | C13 | C15 | H9 | 50.9° | 180.0° |
| H8 | C13 | C15 | H10 | 170.0° | 60.0° |
| H8 | C13 | C20 | H15 | 170.0° | 60.0° |
| H8 | C13 | C20 | H16 | 50.4° | 180.0° |
| H9 | C15 | C16 | H11 | 55.4° | 60.1° |
| H9 | C15 | C16 | H12 | 65.3° | 180.0° |
| H10 | C15 | C16 | H11 | 174.5° | 60.0° |
| H10 | C15 | C16 | H12 | 53.9° | 60.0° |
| H11 | C16 | C17 | H19 | 174.2° | 60.0° |
| H12 | C16 | C17 | H19 | 65.2° | 180.0° |
| H13 | C19 | C20 | H15 | 55.1° | 60.0° |
| H13 | C19 | C20 | H16 | 64.4° | 180.0° |
| H13 | C19 | C17 | H19 | 66.8° | 180.0° |
| H14 | C19 | C20 | H15 | 175.3° | 60.0° |
| H14 | C19 | C20 | H16 | 55.7° | 60.0° |
| H14 | C19 | C17 | H19 | 173.1° | 60.1° |
