5L6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | O | sing | 1.43Å | 1.46Å | |
| O | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.42Å | 1.48Å | Aromatic |
| N | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C14 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| C | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 113.4° | 109.5° |
| C2 | C1 | O | 108.8° | 109.5° |
| C2 | C1 | H21 | 108.9° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 109.5° | 109.5° |
| C1 | C2 | H24 | 109.5° | 109.5° |
| C | C1 | O | 107.4° | 109.4° |
| C | C1 | H21 | 108.9° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C1 | C | H26 | 109.5° | 109.5° |
| C1 | C | H27 | 109.4° | 109.4° |
| C1 | O | C3 | 120.1° | 117.0° |
| O | C1 | H21 | 109.4° | 109.5° |
| O | C3 | C4 | 113.7° | 120.0° |
| O | C3 | C6 | 126.3° | 120.0° |
| C4 | C3 | C6 | 120.0° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C3 | C6 | C7 | 119.8° | 120.1° |
| C3 | C6 | H3 | 120.1° | 119.9° |
| C4 | C5 | C8 | 120.9° | 119.9° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.8° | 119.9° |
| C7 | C6 | H3 | 120.1° | 120.0° |
| C6 | C7 | H5 | 119.6° | 120.0° |
| C5 | C8 | C7 | 118.6° | 119.9° |
| C5 | C8 | C9 | 120.5° | 120.1° |
| C8 | C5 | H2 | 119.5° | 120.0° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C8 | C7 | H5 | 119.6° | 120.0° |
| C8 | C9 | C10 | 123.9° | 126.4° |
| C8 | C9 | C12 | 128.6° | 126.5° |
| C9 | C10 | N | 108.0° | 108.0° |
| C10 | C9 | C12 | 107.4° | 107.1° |
| C9 | C10 | H9 | 126.0° | 126.0° |
| C10 | N | C11 | 109.9° | 109.0° |
| N | C10 | H9 | 126.0° | 126.0° |
| C10 | N | H20 | 125.0° | 125.5° |
| C9 | C12 | C11 | 104.6° | 107.4° |
| C9 | C12 | C13 | 129.5° | 126.3° |
| N | C11 | C12 | 110.0° | 108.5° |
| N | C11 | H10 | 125.0° | 125.8° |
| C11 | N | H20 | 125.0° | 125.5° |
| C11 | C12 | C13 | 126.0° | 126.3° |
| C12 | C11 | H10 | 125.0° | 125.7° |
| C12 | C13 | N1 | 111.4° | 109.5° |
| C12 | C13 | H11 | 109.0° | 109.5° |
| C12 | C13 | H12 | 109.0° | 109.5° |
| C13 | N1 | C14 | 111.6° | 111.0° |
| C13 | N1 | C15 | 117.5° | 111.0° |
| N1 | C13 | H11 | 109.0° | 109.4° |
| N1 | C13 | H12 | 109.0° | 109.4° |
| C14 | N1 | C15 | 113.5° | 111.0° |
| N1 | C14 | H13 | 109.5° | 109.4° |
| N1 | C14 | H14 | 109.5° | 109.5° |
| N1 | C14 | H15 | 109.5° | 109.5° |
| N1 | C15 | C16 | 112.5° | 109.5° |
| N1 | C15 | H16 | 108.7° | 109.5° |
| N1 | C15 | H17 | 108.7° | 109.4° |
| C15 | C16 | N2 | 112.8° | 109.5° |
| C16 | C15 | H16 | 108.7° | 109.5° |
| C16 | C15 | H17 | 108.7° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| C15 | C16 | H19 | 108.7° | 109.5° |
| C16 | N2 | H6 | 109.5° | 111.0° |
| C16 | N2 | H7 | 109.5° | 111.0° |
| N2 | C16 | H18 | 108.6° | 109.5° |
| N2 | C16 | H19 | 108.6° | 109.4° |
| H6 | N2 | H7 | 109.5° | 111.1° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H22 | C2 | H24 | 109.5° | 109.4° |
| H23 | C2 | H24 | 109.5° | 109.4° |
| H25 | C | H26 | 109.5° | 109.5° |
| H25 | C | H27 | 109.5° | 109.6° |
| H26 | C | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | O | 120.2° | 120.0° |
| C2 | C1 | C | H21 | 121.4° | 120.0° |
| C2 | C1 | O | H21 | 118.9° | 120.0° |
| C2 | C1 | O | C3 | 61.9° | 155.0° |
| C1 | C2 | H22 | H23 | 120.0° | 120.1° |
| C1 | C2 | H22 | H24 | 120.0° | 120.0° |
| C1 | C2 | H23 | H24 | 120.0° | 120.0° |
| C2 | C1 | C | H25 | 180.0° | 60.0° |
| C2 | C1 | C | H26 | 60.0° | 180.0° |
| C2 | C1 | C | H27 | 60.0° | 60.0° |
| C | C1 | O | H21 | 118.0° | 120.0° |
| C | C1 | O | C3 | 175.0° | 85.0° |
| C | C1 | C2 | H22 | 180.0° | 60.0° |
| C | C1 | C2 | H23 | 60.0° | 60.0° |
| C | C1 | C2 | H24 | 60.0° | 180.0° |
| C1 | C | H25 | H26 | 120.0° | 120.0° |
| C1 | C | H25 | H27 | 120.0° | 120.0° |
| C1 | C | H26 | H27 | 120.0° | 119.9° |
| C1 | O | C3 | C4 | 145.3° | 5.4° |
| C1 | O | C3 | C6 | 34.8° | 174.6° |
| O | C1 | C2 | H22 | 60.6° | 60.0° |
| O | C1 | C2 | H23 | 179.4° | 180.0° |
| O | C1 | C2 | H24 | 59.4° | 60.0° |
| O | C1 | C | H25 | 59.8° | 60.0° |
| O | C1 | C | H26 | 60.2° | 60.0° |
| O | C1 | C | H27 | 179.8° | 179.9° |
| O | C3 | C4 | C6 | 179.8° | 180.0° |
| O | C3 | C4 | C5 | 179.5° | 180.0° |
| O | C3 | C6 | C7 | 179.7° | 179.4° |
| O | C3 | C4 | H1 | 0.5° | 0.3° |
| O | C3 | C6 | H3 | 0.3° | 0.3° |
| C3 | O | C1 | H21 | 57.0° | 35.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C6 | C7 | 0.1° | 0.6° |
| C3 | C4 | C5 | C8 | 0.6° | 0.3° |
| C3 | C4 | C5 | H2 | 179.4° | 179.8° |
| C4 | C3 | C6 | H3 | 179.9° | 179.7° |
| C6 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C6 | C7 | H3 | 180.0° | 179.1° |
| C3 | C6 | C7 | C8 | 1.1° | 0.9° |
| C6 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | C6 | C7 | H5 | 178.9° | 179.2° |
| C4 | C5 | C8 | H2 | 180.0° | 179.9° |
| C4 | C5 | C8 | C7 | 1.8° | 0.0° |
| C4 | C5 | C8 | C9 | 175.7° | 180.0° |
| C6 | C7 | C8 | C5 | 2.0° | 0.6° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 175.5° | 179.4° |
| C5 | C8 | C7 | C9 | 177.5° | 180.0° |
| C5 | C8 | C9 | C10 | 49.8° | 49.7° |
| C5 | C8 | C9 | C12 | 128.2° | 130.0° |
| C8 | C5 | C4 | H1 | 179.4° | 180.0° |
| C5 | C8 | C7 | H5 | 178.0° | 179.5° |
| C7 | C8 | C9 | C10 | 132.7° | 130.3° |
| C7 | C8 | C9 | C12 | 49.3° | 50.0° |
| C7 | C8 | C5 | H2 | 178.2° | 179.9° |
| C8 | C7 | C6 | H3 | 178.9° | 180.0° |
| C8 | C9 | C10 | C12 | 178.4° | 179.7° |
| C8 | C9 | C10 | N | 178.1° | 180.0° |
| C8 | C9 | C12 | C11 | 178.0° | 180.0° |
| C8 | C9 | C12 | C13 | 2.1° | 0.0° |
| C9 | C8 | C5 | H2 | 4.3° | 0.1° |
| C9 | C8 | C7 | H5 | 4.5° | 0.5° |
| C8 | C9 | C10 | H9 | 1.9° | 0.1° |
| C9 | C10 | N | H9 | 180.0° | 179.9° |
| C9 | C10 | N | C11 | 0.0° | 0.2° |
| C10 | C9 | C12 | C11 | 0.3° | 0.3° |
| C10 | C9 | C12 | C13 | 179.6° | 179.7° |
| C9 | C10 | N | H20 | 180.0° | 179.9° |
| N | C10 | C9 | C12 | 0.2° | 0.3° |
| C10 | N | C11 | H20 | 180.0° | 179.9° |
| C10 | N | C11 | C12 | 0.2° | 0.0° |
| C10 | N | C11 | H10 | 179.9° | 179.8° |
| C9 | C12 | C11 | N | 0.3° | 0.2° |
| C9 | C12 | C11 | C13 | 180.0° | 180.0° |
| C9 | C12 | C13 | N1 | 111.7° | 80.0° |
| C12 | C9 | C10 | H9 | 179.8° | 179.8° |
| C9 | C12 | C11 | H10 | 179.7° | 179.9° |
| C9 | C12 | C13 | H11 | 8.6° | 40.0° |
| C9 | C12 | C13 | H12 | 128.0° | 160.0° |
| N | C11 | C12 | H10 | 180.0° | 179.7° |
| N | C11 | C12 | C13 | 179.7° | 179.8° |
| C11 | N | C10 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | N1 | 68.3° | 100.0° |
| C11 | C12 | C13 | H11 | 171.4° | 140.0° |
| C11 | C12 | C13 | H12 | 51.9° | 20.0° |
| C12 | C11 | N | H20 | 179.8° | 179.9° |
| C12 | C13 | N1 | H11 | 120.3° | 120.0° |
| C12 | C13 | N1 | H12 | 120.3° | 120.0° |
| C12 | C13 | N1 | C14 | 66.6° | 66.1° |
| C12 | C13 | N1 | C15 | 159.7° | 170.0° |
| C13 | C12 | C11 | H10 | 0.3° | 0.1° |
| C12 | C13 | H11 | H12 | 119.1° | 120.1° |
| C13 | N1 | C14 | C15 | 135.6° | 123.9° |
| C13 | N1 | C15 | C16 | 54.9° | 170.0° |
| N1 | C13 | H11 | H12 | 119.1° | 119.9° |
| C13 | N1 | C14 | H13 | 180.0° | 176.0° |
| C13 | N1 | C14 | H14 | 60.0° | 56.1° |
| C13 | N1 | C14 | H15 | 60.0° | 64.0° |
| C13 | N1 | C15 | H16 | 65.6° | 70.0° |
| C13 | N1 | C15 | H17 | 175.3° | 50.0° |
| C14 | N1 | C15 | C16 | 78.0° | 66.1° |
| C14 | N1 | C13 | H11 | 53.6° | 173.9° |
| C14 | N1 | C13 | H12 | 173.1° | 54.0° |
| N1 | C14 | H13 | H14 | 120.0° | 119.9° |
| N1 | C14 | H13 | H15 | 120.0° | 120.0° |
| N1 | C14 | H14 | H15 | 120.0° | 120.0° |
| C14 | N1 | C15 | H16 | 161.6° | 53.9° |
| C14 | N1 | C15 | H17 | 42.5° | 173.9° |
| N1 | C15 | C16 | H16 | 120.5° | 120.1° |
| N1 | C15 | C16 | H17 | 120.5° | 120.0° |
| N1 | C15 | C16 | N2 | 169.9° | 180.0° |
| C15 | N1 | C13 | H11 | 80.1° | 50.0° |
| C15 | N1 | C13 | H12 | 39.4° | 69.9° |
| C15 | N1 | C14 | H13 | 44.4° | 60.1° |
| C15 | N1 | C14 | H14 | 164.4° | 180.0° |
| C15 | N1 | C14 | H15 | 75.6° | 60.0° |
| N1 | C15 | H16 | H17 | 118.6° | 120.0° |
| N1 | C15 | C16 | H18 | 69.6° | 60.0° |
| N1 | C15 | C16 | H19 | 49.4° | 60.0° |
| C15 | C16 | N2 | H18 | 120.5° | 120.0° |
| C15 | C16 | N2 | H19 | 120.5° | 120.0° |
| C15 | C16 | N2 | H6 | 180.0° | 56.1° |
| C15 | C16 | N2 | H7 | 60.0° | 179.9° |
| C16 | C15 | H16 | H17 | 118.6° | 120.0° |
| C15 | C16 | H18 | H19 | 118.5° | 120.0° |
| C16 | N2 | H6 | H7 | 120.0° | 124.0° |
| N2 | C16 | C15 | H16 | 49.4° | 60.0° |
| N2 | C16 | C15 | H17 | 69.6° | 60.0° |
| N2 | C16 | H18 | H19 | 118.5° | 119.9° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H3 | C6 | C7 | H5 | 1.1° | 0.1° |
| H6 | N2 | C16 | H18 | 59.5° | 176.1° |
| H6 | N2 | C16 | H19 | 59.5° | 64.0° |
| H7 | N2 | C16 | H18 | 179.5° | 59.9° |
| H7 | N2 | C16 | H19 | 60.5° | 60.0° |
| H9 | C10 | N | H20 | 0.0° | 0.0° |
| H10 | C11 | N | H20 | 0.1° | 0.2° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H16 | C15 | C16 | H18 | 169.9° | 60.0° |
| H16 | C15 | C16 | H19 | 71.1° | 180.0° |
| H17 | C15 | C16 | H18 | 50.9° | 180.0° |
| H17 | C15 | C16 | H19 | 169.9° | 60.0° |
| H21 | C1 | C2 | H22 | 58.6° | 180.0° |
| H21 | C1 | C2 | H23 | 61.4° | 60.0° |
| H21 | C1 | C2 | H24 | 178.6° | 60.0° |
| H21 | C1 | C | H25 | 58.6° | 179.9° |
| H21 | C1 | C | H26 | 178.6° | 60.0° |
| H21 | C1 | C | H27 | 61.4° | 60.0° |
| H22 | C2 | H23 | H24 | 120.0° | 119.9° |
| H25 | C | H26 | H27 | 120.0° | 120.1° |
