LDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C17 | N6 | sing | 1.47Å | 1.46Å | |
| C16 | N5 | sing | 1.47Å | 1.46Å | |
| N6 | C15 | sing | 1.37Å | 1.32Å | |
| N5 | C15 | sing | 1.37Å | 1.33Å | |
| C15 | N4 | doub | 1.31Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.42Å | |
| N3 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.47Å | |
| C9 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.47Å | |
| C4 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O1 | C19 | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C19 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | N7 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | N8 | sing | 1.37Å | 1.42Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| N8 | H19 | sing | 1.01Å | 1.00Å | |
| N8 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | N6 | 102.0° | 104.5° |
| C17 | C16 | N5 | 102.8° | 104.5° |
| C16 | C17 | H7 | 111.3° | 110.5° |
| C16 | C17 | H8 | 111.3° | 110.4° |
| C17 | C16 | H14 | 111.1° | 110.4° |
| C17 | C16 | H15 | 111.1° | 110.4° |
| C17 | N6 | C15 | 111.4° | 109.0° |
| N6 | C17 | H7 | 111.3° | 110.6° |
| N6 | C17 | H8 | 111.3° | 110.2° |
| C17 | N6 | H16 | 124.3° | 125.5° |
| C16 | N5 | C15 | 109.1° | 109.0° |
| C16 | N5 | H13 | 125.5° | 125.5° |
| N5 | C16 | H14 | 111.1° | 110.6° |
| N5 | C16 | H15 | 111.1° | 110.2° |
| N6 | C15 | N5 | 110.7° | 112.9° |
| N6 | C15 | N4 | 126.0° | 123.6° |
| C15 | N6 | H16 | 124.3° | 125.5° |
| N5 | C15 | N4 | 123.2° | 123.6° |
| C15 | N5 | H13 | 125.5° | 125.5° |
| C15 | N4 | C14 | 130.4° | 120.0° |
| C10 | C11 | C14 | 119.9° | 120.0° |
| C11 | C10 | C9 | 121.2° | 120.1° |
| C11 | C10 | H5 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.1° |
| C11 | C14 | N4 | 123.5° | 120.0° |
| C11 | C14 | C13 | 119.3° | 119.9° |
| C14 | C11 | H11 | 120.0° | 120.0° |
| C10 | C9 | C8 | 121.1° | 120.0° |
| C10 | C9 | C12 | 118.3° | 120.0° |
| C9 | C10 | H5 | 119.4° | 119.9° |
| N4 | C14 | C13 | 117.2° | 120.0° |
| N2 | N3 | C8 | 108.9° | 108.8° |
| N3 | N2 | N1 | 107.7° | 110.5° |
| N3 | C8 | C9 | 120.9° | 126.9° |
| N3 | C8 | C18 | 107.9° | 106.2° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H6 | 119.8° | 120.0° |
| N2 | N1 | C18 | 109.8° | 108.4° |
| N2 | N1 | C7 | 117.3° | 125.8° |
| C8 | C9 | C12 | 120.5° | 120.0° |
| C9 | C8 | C18 | 131.2° | 126.9° |
| C9 | C12 | C13 | 120.8° | 120.0° |
| C9 | C12 | H12 | 119.6° | 120.0° |
| C8 | C18 | N1 | 105.7° | 106.0° |
| C8 | C18 | H17 | 127.1° | 127.0° |
| C12 | C13 | H6 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C4 | C5 | C6 | 121.6° | 120.2° |
| C5 | C4 | C1 | 121.3° | 119.8° |
| C5 | C4 | H1 | 119.3° | 120.1° |
| C4 | C5 | H2 | 119.2° | 119.9° |
| C5 | C6 | C7 | 121.8° | 119.8° |
| C5 | C6 | C3 | 117.2° | 120.3° |
| C6 | C5 | H2 | 119.2° | 119.9° |
| C18 | N1 | C7 | 132.8° | 125.8° |
| N1 | C18 | H17 | 127.1° | 126.9° |
| N1 | C7 | C6 | 110.4° | 109.5° |
| N1 | C7 | H3 | 109.3° | 109.4° |
| N1 | C7 | H4 | 109.2° | 109.5° |
| C4 | C1 | C19 | 120.2° | 120.1° |
| C4 | C1 | C2 | 117.1° | 119.7° |
| C1 | C4 | H1 | 119.4° | 120.1° |
| O1 | C19 | C1 | 123.1° | 120.0° |
| O1 | C19 | N7 | 118.8° | 120.0° |
| C7 | C6 | C3 | 121.0° | 119.9° |
| C6 | C7 | H3 | 109.2° | 109.5° |
| C6 | C7 | H4 | 109.2° | 109.5° |
| C6 | C3 | C2 | 121.5° | 120.2° |
| C6 | C3 | H10 | 119.2° | 119.9° |
| C19 | C1 | C2 | 122.7° | 120.2° |
| C1 | C19 | N7 | 118.0° | 120.0° |
| C1 | C2 | C3 | 121.3° | 119.8° |
| C1 | C2 | H9 | 119.4° | 120.1° |
| C19 | N7 | N8 | 120.4° | 120.0° |
| C19 | N7 | H18 | 119.8° | 120.0° |
| C3 | C2 | H9 | 119.4° | 120.1° |
| C2 | C3 | H10 | 119.3° | 119.9° |
| N8 | N7 | H18 | 119.8° | 120.0° |
| N7 | N8 | H19 | 109.5° | 110.9° |
| N7 | N8 | H20 | 109.5° | 111.0° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H7 | C17 | H8 | 109.5° | 110.5° |
| H14 | C16 | H15 | 109.5° | 110.5° |
| H19 | N8 | H20 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | N6 | H7 | 118.8° | 118.9° |
| C16 | C17 | N6 | H8 | 118.8° | 118.7° |
| C17 | C16 | N5 | H14 | 118.9° | 118.8° |
| C17 | C16 | N5 | H15 | 118.9° | 118.7° |
| C16 | C17 | N6 | C15 | 2.6° | 0.4° |
| C17 | C16 | N5 | C15 | 20.0° | 0.0° |
| C16 | C17 | H7 | H8 | 123.5° | 122.5° |
| C17 | C16 | N5 | H13 | 160.0° | 179.9° |
| C17 | C16 | H14 | H15 | 123.1° | 122.5° |
| C16 | C17 | N6 | H16 | 177.4° | 180.0° |
| N6 | C17 | C16 | N5 | 13.0° | 0.2° |
| C17 | N6 | C15 | H16 | 180.0° | 179.6° |
| C17 | N6 | C15 | N5 | 10.3° | 0.4° |
| C17 | N6 | C15 | N4 | 168.6° | 179.8° |
| N6 | C17 | H7 | H8 | 123.5° | 122.3° |
| N6 | C17 | C16 | H14 | 105.9° | 118.8° |
| N6 | C17 | C16 | H15 | 132.0° | 118.8° |
| C16 | N5 | C15 | N6 | 19.6° | 0.3° |
| C16 | N5 | C15 | H13 | 180.0° | 179.9° |
| C16 | N5 | C15 | N4 | 159.4° | 180.0° |
| N5 | C16 | C17 | H7 | 105.8° | 118.7° |
| N5 | C16 | C17 | H8 | 131.8° | 118.8° |
| N5 | C16 | H14 | H15 | 123.1° | 122.3° |
| N6 | C15 | N5 | N4 | 179.0° | 179.7° |
| N6 | C15 | N4 | C14 | 10.2° | 0.3° |
| C15 | N6 | C17 | H7 | 116.2° | 118.5° |
| C15 | N6 | C17 | H8 | 121.4° | 119.1° |
| N6 | C15 | N5 | H13 | 160.4° | 179.7° |
| N5 | C15 | N4 | C14 | 171.0° | 180.0° |
| C15 | N5 | C16 | H14 | 98.9° | 118.8° |
| C15 | N5 | C16 | H15 | 138.9° | 118.7° |
| N5 | C15 | N6 | H16 | 169.7° | 180.0° |
| C15 | N4 | C14 | C11 | 30.7° | 135.0° |
| C15 | N4 | C14 | C13 | 150.0° | 44.5° |
| N4 | C15 | N5 | H13 | 20.6° | 0.1° |
| N4 | C15 | N6 | H16 | 11.4° | 0.2° |
| C10 | C11 | C14 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C10 | C11 | C14 | N4 | 178.9° | 180.0° |
| C10 | C11 | C14 | C13 | 0.4° | 0.5° |
| C11 | C10 | C9 | C8 | 179.2° | 179.8° |
| C11 | C10 | C9 | C12 | 2.0° | 0.3° |
| C14 | C11 | C10 | C9 | 1.6° | 0.0° |
| C11 | C14 | N4 | C13 | 179.3° | 179.5° |
| C11 | C14 | C13 | C12 | 2.0° | 0.7° |
| C14 | C11 | C10 | H5 | 178.3° | 179.7° |
| C11 | C14 | C13 | H6 | 178.0° | 179.7° |
| C10 | C9 | C8 | N3 | 21.9° | 0.0° |
| C10 | C9 | C8 | C12 | 177.1° | 180.0° |
| C10 | C9 | C8 | C18 | 159.4° | 179.5° |
| C10 | C9 | C12 | C13 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 178.4° | 180.0° |
| C10 | C9 | C12 | H12 | 179.7° | 179.5° |
| N4 | C14 | C13 | C12 | 177.3° | 179.7° |
| N4 | C14 | C13 | H6 | 2.7° | 0.2° |
| N4 | C14 | C11 | H11 | 1.1° | 0.0° |
| N2 | N3 | C8 | C9 | 179.7° | 180.0° |
| N2 | N3 | C8 | C18 | 0.8° | 0.4° |
| N3 | N2 | N1 | C18 | 1.5° | 0.1° |
| N3 | N2 | N1 | C7 | 178.2° | 179.7° |
| C8 | N3 | N2 | N1 | 1.4° | 0.2° |
| N3 | C8 | C9 | C18 | 178.7° | 179.5° |
| N3 | C8 | C9 | C12 | 155.2° | 180.0° |
| N3 | C8 | C18 | N1 | 0.1° | 0.4° |
| N3 | C8 | C18 | H17 | 179.9° | 179.6° |
| C14 | C13 | C12 | C9 | 1.7° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.6° |
| C13 | C14 | C11 | H11 | 179.6° | 179.6° |
| C14 | C13 | C12 | H12 | 178.3° | 180.0° |
| N2 | N1 | C18 | C8 | 1.0° | 0.3° |
| N2 | N1 | C18 | C7 | 175.9° | 179.6° |
| N2 | N1 | C7 | C6 | 83.9° | 54.7° |
| N2 | N1 | C7 | H3 | 36.2° | 65.4° |
| N2 | N1 | C7 | H4 | 155.9° | 174.7° |
| N2 | N1 | C18 | H17 | 179.1° | 179.7° |
| C8 | C9 | C12 | C13 | 177.5° | 180.0° |
| C9 | C8 | C18 | N1 | 178.7° | 180.0° |
| C8 | C9 | C10 | H5 | 0.8° | 0.1° |
| C8 | C9 | C12 | H12 | 2.5° | 0.5° |
| C9 | C8 | C18 | H17 | 1.3° | 0.0° |
| C12 | C9 | C8 | C18 | 23.4° | 0.5° |
| C9 | C12 | C13 | H12 | 180.0° | 179.5° |
| C12 | C9 | C10 | H5 | 178.0° | 180.0° |
| C9 | C12 | C13 | H6 | 178.3° | 179.9° |
| C8 | C18 | N1 | H17 | 180.0° | 180.0° |
| C8 | C18 | N1 | C7 | 176.9° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C1 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C4 | C5 | C6 | C3 | 0.4° | 0.0° |
| C5 | C4 | C1 | C19 | 177.9° | 179.7° |
| C5 | C4 | C1 | C2 | 2.5° | 0.2° |
| C5 | C6 | C7 | N1 | 43.6° | 90.0° |
| C6 | C5 | C4 | C1 | 2.4° | 0.0° |
| C5 | C6 | C7 | C3 | 178.9° | 179.9° |
| C5 | C6 | C3 | C2 | 1.4° | 0.3° |
| C6 | C5 | C4 | H1 | 177.6° | 179.7° |
| C5 | C6 | C7 | H3 | 76.6° | 30.0° |
| C5 | C6 | C7 | H4 | 163.8° | 150.0° |
| C5 | C6 | C3 | H10 | 178.7° | 180.0° |
| C18 | N1 | C7 | C6 | 91.8° | 124.9° |
| C18 | N1 | C7 | H3 | 148.1° | 115.0° |
| C18 | N1 | C7 | H4 | 28.4° | 4.9° |
| N1 | C7 | C6 | H3 | 120.2° | 120.0° |
| N1 | C7 | C6 | H4 | 120.2° | 120.0° |
| N1 | C7 | C6 | C3 | 135.3° | 90.0° |
| N1 | C7 | H3 | H4 | 119.6° | 119.9° |
| C7 | N1 | C18 | H17 | 3.1° | 0.1° |
| C4 | C1 | C19 | O1 | 27.8° | 0.0° |
| C4 | C1 | C19 | C2 | 179.6° | 180.0° |
| C4 | C1 | C19 | N7 | 148.0° | 180.0° |
| C4 | C1 | C2 | C3 | 0.8° | 0.5° |
| C1 | C4 | C5 | H2 | 177.6° | 180.0° |
| C4 | C1 | C2 | H9 | 179.3° | 180.0° |
| O1 | C19 | C1 | N7 | 175.7° | 180.0° |
| O1 | C19 | C1 | C2 | 151.8° | 180.0° |
| O1 | C19 | N7 | N8 | 1.7° | 0.0° |
| O1 | C19 | N7 | H18 | 178.3° | 180.0° |
| C7 | C6 | C3 | C2 | 179.7° | 179.8° |
| C7 | C6 | C5 | H2 | 1.5° | 0.1° |
| C6 | C7 | H3 | H4 | 119.5° | 120.0° |
| C7 | C6 | C3 | H10 | 0.3° | 0.1° |
| C6 | C3 | C2 | C1 | 1.2° | 0.6° |
| C6 | C3 | C2 | H10 | 180.0° | 179.7° |
| C3 | C6 | C5 | H2 | 179.6° | 180.0° |
| C3 | C6 | C7 | H3 | 104.6° | 150.1° |
| C3 | C6 | C7 | H4 | 15.1° | 30.1° |
| C6 | C3 | C2 | H9 | 178.8° | 179.9° |
| C19 | C1 | C2 | C3 | 179.7° | 179.4° |
| C1 | C19 | N7 | N8 | 177.7° | 180.0° |
| C19 | C1 | C4 | H1 | 2.1° | 0.0° |
| C19 | C1 | C2 | H9 | 0.3° | 0.1° |
| C1 | C19 | N7 | H18 | 2.3° | 0.0° |
| C2 | C1 | C19 | N7 | 32.5° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 179.5° |
| C2 | C1 | C4 | H1 | 177.5° | 180.0° |
| C1 | C2 | C3 | H10 | 178.8° | 179.8° |
| C19 | N7 | N8 | H18 | 180.0° | 180.0° |
| C19 | N7 | N8 | H19 | 180.0° | 56.0° |
| C19 | N7 | N8 | H20 | 60.0° | 180.0° |
| N7 | N8 | H19 | H20 | 120.0° | 124.0° |
| H1 | C4 | C5 | H2 | 2.4° | 0.3° |
| H5 | C10 | C11 | H11 | 1.7° | 0.3° |
| H6 | C13 | C12 | H12 | 1.7° | 0.4° |
| H7 | C17 | C16 | H14 | 135.3° | 122.3° |
| H7 | C17 | C16 | H15 | 13.2° | 0.2° |
| H7 | C17 | N6 | H16 | 63.8° | 61.1° |
| H8 | C17 | C16 | H14 | 12.9° | 0.2° |
| H8 | C17 | C16 | H15 | 109.3° | 122.7° |
| H8 | C17 | N6 | H16 | 58.6° | 61.3° |
| H9 | C2 | C3 | H10 | 1.2° | 0.3° |
| H13 | N5 | C16 | H14 | 81.1° | 61.1° |
| H13 | N5 | C16 | H15 | 41.1° | 61.4° |
| H18 | N7 | N8 | H19 | 0.0° | 124.0° |
| H18 | N7 | N8 | H20 | 120.0° | 0.0° |
