LKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.45Å | |
| O | C1 | sing | 1.36Å | 1.34Å | |
| N | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | N2 | sing | 1.41Å | 1.37Å | |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.38Å | 1.38Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N4 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C24 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
| C24 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N6 | sing | 1.40Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | N6 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C19 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | N7 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N7 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 116.4° | 117.0° |
| O | C | H22 | 109.5° | 109.5° |
| O | C | H23 | 109.5° | 109.5° |
| O | C | H24 | 109.5° | 109.5° |
| O | C1 | N | 124.7° | 125.8° |
| O | C1 | C4 | 123.5° | 125.9° |
| C1 | N | N1 | 105.0° | 108.3° |
| N | C1 | C4 | 110.8° | 108.3° |
| N | N1 | C2 | 119.6° | 126.0° |
| N | N1 | C3 | 112.7° | 108.0° |
| C1 | C4 | N2 | 123.5° | 126.1° |
| C1 | C4 | C3 | 103.4° | 107.8° |
| C2 | N1 | C3 | 127.7° | 126.0° |
| N1 | C2 | H1 | 109.5° | 109.4° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| N1 | C2 | H3 | 109.5° | 109.5° |
| N1 | C3 | C4 | 107.7° | 107.6° |
| N1 | C3 | H4 | 126.2° | 126.2° |
| N2 | C4 | C3 | 133.1° | 126.1° |
| C4 | N2 | C5 | 124.8° | 120.0° |
| C4 | N2 | H21 | 117.6° | 120.0° |
| C4 | C3 | H4 | 126.1° | 126.2° |
| N2 | C5 | N3 | 115.0° | 119.1° |
| N2 | C5 | N4 | 118.5° | 119.2° |
| C5 | N2 | H21 | 117.6° | 120.0° |
| C23 | C22 | C21 | 121.0° | 120.4° |
| C22 | C23 | C24 | 119.5° | 119.8° |
| C23 | C22 | H15 | 119.5° | 119.8° |
| C22 | C23 | H18 | 120.2° | 120.1° |
| C22 | C21 | C13 | 121.1° | 120.6° |
| C22 | C21 | H14 | 119.4° | 119.7° |
| C21 | C22 | H15 | 119.5° | 119.8° |
| N3 | C5 | N4 | 126.4° | 121.7° |
| C5 | N3 | C6 | 115.3° | 121.0° |
| C5 | N4 | C9 | 118.5° | 120.6° |
| C23 | C24 | C10 | 134.3° | 133.9° |
| C23 | C24 | C12 | 119.0° | 120.1° |
| C24 | C23 | H18 | 120.3° | 120.1° |
| N3 | C6 | C7 | 125.0° | 119.3° |
| N3 | C6 | H20 | 117.5° | 120.3° |
| C21 | C13 | C12 | 117.4° | 119.8° |
| C21 | C13 | N6 | 122.1° | 120.1° |
| C13 | C21 | H14 | 119.4° | 119.8° |
| N4 | C9 | C7 | 119.0° | 119.0° |
| N4 | C9 | C10 | 115.8° | 120.5° |
| O1 | C14 | N6 | 123.9° | 120.0° |
| O1 | C14 | C15 | 120.7° | 120.0° |
| C6 | C7 | C9 | 115.5° | 118.4° |
| C6 | C7 | C8 | 120.6° | 120.7° |
| C7 | C6 | H20 | 117.5° | 120.4° |
| C20 | C19 | C15 | 123.2° | 119.7° |
| C20 | C19 | N7 | 115.4° | 119.7° |
| C19 | C20 | H11 | 109.5° | 109.5° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C10 | C24 | C12 | 106.7° | 106.0° |
| C24 | C10 | C9 | 126.5° | 126.7° |
| C24 | C10 | C11 | 105.7° | 106.6° |
| C24 | C12 | C13 | 121.9° | 119.4° |
| C24 | C12 | N5 | 107.8° | 107.4° |
| C7 | C9 | C10 | 124.4° | 120.5° |
| C9 | C7 | C8 | 123.7° | 120.8° |
| C9 | C10 | C11 | 127.7° | 126.7° |
| C12 | C13 | N6 | 120.2° | 120.1° |
| C13 | C12 | N5 | 130.3° | 133.2° |
| C13 | N6 | C14 | 129.6° | 120.0° |
| C13 | N6 | H5 | 115.2° | 120.1° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C10 | C11 | N5 | 110.6° | 109.7° |
| C10 | C11 | H9 | 124.7° | 125.1° |
| C12 | N5 | C11 | 109.1° | 110.2° |
| C12 | N5 | H19 | 125.4° | 124.8° |
| N6 | C14 | C15 | 115.4° | 120.0° |
| C14 | N6 | H5 | 115.2° | 120.0° |
| C14 | C15 | C19 | 122.6° | 120.6° |
| C14 | C15 | C16 | 119.1° | 120.6° |
| C15 | C19 | N7 | 121.3° | 120.6° |
| C19 | C15 | C16 | 118.3° | 118.8° |
| C19 | N7 | C18 | 118.9° | 121.8° |
| N5 | C11 | H9 | 124.7° | 125.1° |
| C11 | N5 | H19 | 125.5° | 124.9° |
| C15 | C16 | C17 | 119.4° | 118.3° |
| C15 | C16 | H10 | 120.3° | 120.9° |
| N7 | C18 | C17 | 123.5° | 121.1° |
| N7 | C18 | H16 | 118.2° | 119.4° |
| C16 | C17 | C18 | 118.5° | 119.3° |
| C17 | C16 | H10 | 120.3° | 120.8° |
| C16 | C17 | H17 | 120.8° | 120.4° |
| C17 | C18 | H16 | 118.2° | 119.5° |
| C18 | C17 | H17 | 120.8° | 120.3° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H22 | C | H23 | 109.4° | 109.5° |
| H22 | C | H24 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | N | 54.2° | 0.4° |
| C | O | C1 | C4 | 138.8° | 180.0° |
| O | C | H22 | H23 | 120.0° | 120.0° |
| O | C | H22 | H24 | 120.0° | 120.0° |
| O | C | H23 | H24 | 120.0° | 120.0° |
| O | C1 | N | C4 | 168.4° | 179.7° |
| O | C1 | N | N1 | 175.3° | 179.7° |
| O | C1 | C4 | N2 | 4.9° | 0.4° |
| O | C1 | C4 | C3 | 173.7° | 179.7° |
| C1 | O | C | H22 | 180.0° | 60.0° |
| C1 | O | C | H23 | 60.0° | 60.0° |
| C1 | O | C | H24 | 60.0° | 180.0° |
| C1 | N | N1 | C2 | 175.4° | 179.9° |
| C1 | N | N1 | C3 | 6.4° | 0.0° |
| N | C1 | C4 | N2 | 173.5° | 179.9° |
| N | C1 | C4 | C3 | 5.2° | 0.0° |
| N1 | N | C1 | C4 | 6.9° | 0.0° |
| N | N1 | C2 | C3 | 178.0° | 179.9° |
| N | N1 | C3 | C4 | 3.2° | 0.0° |
| N | N1 | C2 | H1 | 0.0° | 90.1° |
| N | N1 | C2 | H2 | 120.0° | 29.9° |
| N | N1 | C2 | H3 | 120.0° | 150.0° |
| N | N1 | C3 | H4 | 176.8° | 180.0° |
| C1 | C4 | C3 | N1 | 1.1° | 0.0° |
| C1 | C4 | N2 | C3 | 178.1° | 179.9° |
| C1 | C4 | N2 | C5 | 165.6° | 180.0° |
| C1 | C4 | C3 | H4 | 178.9° | 179.9° |
| C1 | C4 | N2 | H21 | 14.4° | 0.1° |
| C2 | N1 | C3 | C4 | 178.7° | 179.9° |
| N1 | C2 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | H1 | H3 | 120.0° | 120.0° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | H4 | 1.3° | 0.0° |
| N1 | C3 | C4 | N2 | 177.3° | 179.9° |
| N1 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | N1 | C2 | H1 | 178.0° | 90.0° |
| C3 | N1 | C2 | H2 | 58.0° | 150.0° |
| C3 | N1 | C2 | H3 | 62.0° | 29.9° |
| C4 | N2 | C5 | H21 | 180.0° | 180.0° |
| C4 | N2 | C5 | N3 | 176.4° | 0.1° |
| C4 | N2 | C5 | N4 | 7.0° | 179.7° |
| N2 | C4 | C3 | H4 | 2.7° | 0.0° |
| C3 | C4 | N2 | C5 | 16.2° | 0.1° |
| C3 | C4 | N2 | H21 | 163.8° | 179.9° |
| N2 | C5 | N3 | N4 | 176.3° | 179.7° |
| N2 | C5 | N3 | C6 | 176.7° | 180.0° |
| N2 | C5 | N4 | C9 | 171.8° | 180.0° |
| C23 | C22 | C21 | H15 | 180.0° | 179.7° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C13 | 2.4° | 0.6° |
| C22 | C23 | C24 | C10 | 178.6° | 180.0° |
| C22 | C23 | C24 | C12 | 2.5° | 0.0° |
| C23 | C22 | C21 | H14 | 177.6° | 179.8° |
| C21 | C22 | C23 | C24 | 0.6° | 0.4° |
| C22 | C21 | C13 | H14 | 180.0° | 179.6° |
| C22 | C21 | C13 | C12 | 3.4° | 0.4° |
| C22 | C21 | C13 | N6 | 177.2° | 179.6° |
| C21 | C22 | C23 | H18 | 179.4° | 179.6° |
| N3 | C5 | N4 | C9 | 4.5° | 0.3° |
| C5 | N3 | C6 | C7 | 1.9° | 0.1° |
| C5 | N3 | C6 | H20 | 178.1° | 180.0° |
| N3 | C5 | N2 | H21 | 3.6° | 180.0° |
| N4 | C5 | N3 | C6 | 0.3° | 0.3° |
| C5 | N4 | C9 | C7 | 7.4° | 0.1° |
| C5 | N4 | C9 | C10 | 177.5° | 180.0° |
| N4 | C5 | N2 | H21 | 173.0° | 0.3° |
| C23 | C24 | C10 | C12 | 179.0° | 180.0° |
| C23 | C24 | C10 | C9 | 1.0° | 0.0° |
| C23 | C24 | C12 | C13 | 1.5° | 0.2° |
| C23 | C24 | C10 | C11 | 178.8° | 179.8° |
| C23 | C24 | C12 | N5 | 179.8° | 179.9° |
| C24 | C23 | C22 | H15 | 179.4° | 180.0° |
| N3 | C6 | C7 | H20 | 180.0° | 179.9° |
| N3 | C6 | C7 | C9 | 1.1° | 0.2° |
| N3 | C6 | C7 | C8 | 176.7° | 180.0° |
| C21 | C13 | C12 | C24 | 1.5° | 0.0° |
| C21 | C13 | C12 | N6 | 173.9° | 180.0° |
| C21 | C13 | C12 | N5 | 176.4° | 180.0° |
| C21 | C13 | N6 | C14 | 33.1° | 33.7° |
| C21 | C13 | N6 | H5 | 147.0° | 146.2° |
| C13 | C21 | C22 | H15 | 177.6° | 179.8° |
| N4 | C9 | C7 | C6 | 5.8° | 0.2° |
| N4 | C9 | C10 | C24 | 11.2° | 48.9° |
| N4 | C9 | C7 | C10 | 169.3° | 179.9° |
| N4 | C9 | C7 | C8 | 178.7° | 180.0° |
| N4 | C9 | C10 | C11 | 171.5° | 131.4° |
| O1 | C14 | N6 | C13 | 2.1° | 4.4° |
| O1 | C14 | N6 | C15 | 177.9° | 180.0° |
| O1 | C14 | C15 | C19 | 52.3° | 1.9° |
| O1 | C14 | C15 | C16 | 129.7° | 177.8° |
| O1 | C14 | N6 | H5 | 177.9° | 175.5° |
| C6 | C7 | C9 | C8 | 175.5° | 179.8° |
| C6 | C7 | C9 | C10 | 175.1° | 179.7° |
| C6 | C7 | C8 | H6 | 92.2° | 85.9° |
| C6 | C7 | C8 | H7 | 147.8° | 34.2° |
| C6 | C7 | C8 | H8 | 27.8° | 154.1° |
| C20 | C19 | C15 | C14 | 1.7° | 0.0° |
| C20 | C19 | C15 | N7 | 178.3° | 180.0° |
| C20 | C19 | C15 | C16 | 179.7° | 179.7° |
| C20 | C19 | N7 | C18 | 178.2° | 179.9° |
| C19 | C20 | H11 | H12 | 120.0° | 120.0° |
| C19 | C20 | H11 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C24 | C10 | C9 | C7 | 158.4° | 131.0° |
| C24 | C10 | C9 | C11 | 177.3° | 179.7° |
| C10 | C24 | C12 | C13 | 179.3° | 179.8° |
| C10 | C24 | C12 | N5 | 1.0° | 0.2° |
| C24 | C10 | C11 | N5 | 1.5° | 0.3° |
| C24 | C10 | C11 | H9 | 178.5° | 179.8° |
| C10 | C24 | C23 | H18 | 1.4° | 0.0° |
| C12 | C24 | C10 | C9 | 178.0° | 180.0° |
| C24 | C12 | C13 | N5 | 177.9° | 179.9° |
| C24 | C12 | C13 | N6 | 175.4° | 180.0° |
| C12 | C24 | C10 | C11 | 0.2° | 0.3° |
| C24 | C12 | N5 | C11 | 2.0° | 0.0° |
| C12 | C24 | C23 | H18 | 177.5° | 180.0° |
| C24 | C12 | N5 | H19 | 178.0° | 179.9° |
| C7 | C9 | C10 | C11 | 18.9° | 48.7° |
| C9 | C7 | C8 | H6 | 92.5° | 94.3° |
| C9 | C7 | C8 | H7 | 27.5° | 145.6° |
| C9 | C7 | C8 | H8 | 147.5° | 25.6° |
| C9 | C7 | C6 | H20 | 178.9° | 179.7° |
| C10 | C9 | C7 | C8 | 9.5° | 0.0° |
| C9 | C10 | C11 | N5 | 179.2° | 180.0° |
| C9 | C10 | C11 | H9 | 0.8° | 0.0° |
| C12 | C13 | N6 | C14 | 153.3° | 146.3° |
| C13 | C12 | N5 | C11 | 180.0° | 180.0° |
| C12 | C13 | N6 | H5 | 26.6° | 33.7° |
| C12 | C13 | C21 | H14 | 176.6° | 180.0° |
| C13 | C12 | N5 | H19 | 0.0° | 0.2° |
| N6 | C13 | C12 | N5 | 2.5° | 0.0° |
| C13 | N6 | C14 | H5 | 180.0° | 179.9° |
| C13 | N6 | C14 | C15 | 180.0° | 175.6° |
| N6 | C13 | C21 | H14 | 2.8° | 0.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 119.9° |
| C7 | C8 | H7 | H8 | 120.0° | 119.9° |
| C8 | C7 | C6 | H20 | 3.3° | 0.0° |
| C10 | C11 | N5 | C12 | 2.2° | 0.2° |
| C10 | C11 | N5 | H9 | 180.0° | 180.0° |
| C10 | C11 | N5 | H19 | 177.8° | 180.0° |
| C12 | N5 | C11 | H19 | 180.0° | 179.9° |
| C12 | N5 | C11 | H9 | 177.8° | 179.9° |
| N6 | C14 | C15 | C19 | 125.7° | 178.1° |
| N6 | C14 | C15 | C16 | 52.3° | 2.2° |
| C14 | C15 | C19 | C16 | 178.0° | 179.7° |
| C14 | C15 | C19 | N7 | 176.6° | 180.0° |
| C14 | C15 | C16 | C17 | 176.8° | 179.9° |
| C15 | C14 | N6 | H5 | 0.1° | 4.5° |
| C14 | C15 | C16 | H10 | 3.2° | 0.1° |
| C15 | C19 | N7 | C18 | 0.2° | 0.1° |
| C19 | C15 | C16 | C17 | 1.3° | 0.3° |
| C19 | C15 | C16 | H10 | 178.7° | 179.8° |
| C15 | C19 | C20 | H11 | 178.4° | 82.3° |
| C15 | C19 | C20 | H12 | 58.4° | 157.7° |
| C15 | C19 | C20 | H13 | 61.6° | 37.7° |
| N7 | C19 | C15 | C16 | 1.4° | 0.3° |
| C19 | N7 | C18 | C17 | 2.2° | 0.4° |
| N7 | C19 | C20 | H11 | 0.0° | 97.7° |
| N7 | C19 | C20 | H12 | 120.0° | 22.3° |
| N7 | C19 | C20 | H13 | 120.0° | 142.3° |
| C19 | N7 | C18 | H16 | 177.8° | 179.9° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| N7 | C18 | C17 | C16 | 2.3° | 0.3° |
| N7 | C18 | C17 | H16 | 180.0° | 179.6° |
| N7 | C18 | C17 | H17 | 177.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H16 | 177.7° | 179.9° |
| C18 | C17 | C16 | H10 | 179.6° | 179.9° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | N5 | H19 | 2.2° | 0.0° |
| H10 | C16 | C17 | H17 | 0.4° | 0.1° |
| H11 | C20 | H12 | H13 | 120.0° | 120.0° |
| H14 | C21 | C22 | H15 | 2.4° | 0.2° |
| H15 | C22 | C23 | H18 | 0.6° | 0.0° |
| H16 | C18 | C17 | H17 | 2.3° | 0.1° |
| H22 | C | H23 | H24 | 120.0° | 120.0° |
