5L7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| N2 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N3 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C14 | sing | 1.36Å | 1.33Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C13 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C1 | sing | 1.36Å | 1.37Å | |
| O3 | C8 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C17 | N3 | 109.0° | 109.5° |
| C19 | C17 | C18 | 110.9° | 109.4° |
| C19 | C17 | H13 | 108.9° | 109.5° |
| C17 | C19 | H14 | 109.5° | 109.5° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C16 | N2 | N3 | 105.9° | 108.4° |
| N2 | C16 | C15 | 108.0° | 108.7° |
| N2 | C16 | H20 | 126.0° | 125.6° |
| N2 | N3 | C17 | 114.4° | 126.1° |
| N2 | N3 | C14 | 111.4° | 107.8° |
| N3 | C17 | C18 | 109.8° | 109.5° |
| C17 | N3 | C14 | 134.2° | 126.1° |
| N3 | C17 | H13 | 109.4° | 109.5° |
| C18 | C17 | H13 | 108.9° | 109.4° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C16 | C15 | C14 | 109.0° | 107.9° |
| C15 | C16 | H20 | 126.0° | 125.7° |
| C16 | C15 | H21 | 125.5° | 126.0° |
| N3 | C14 | C15 | 105.6° | 107.3° |
| N3 | C14 | C13 | 128.3° | 126.3° |
| C15 | C14 | C13 | 126.1° | 126.4° |
| C14 | C15 | H21 | 125.5° | 126.1° |
| C14 | C13 | N1 | 120.0° | 119.7° |
| C14 | C13 | C9 | 119.6° | 119.8° |
| C7 | C6 | C5 | 119.6° | 120.0° |
| C7 | C6 | C1 | 119.5° | 120.1° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.4° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| O2 | C5 | C6 | 119.0° | 120.1° |
| O2 | C5 | C4 | 121.1° | 120.0° |
| C5 | O2 | H9 | 109.5° | 114.0° |
| N1 | C13 | C9 | 120.4° | 120.5° |
| C13 | N1 | C12 | 121.4° | 121.6° |
| C13 | C9 | C8 | 120.5° | 120.5° |
| C13 | C9 | C10 | 119.2° | 119.1° |
| N1 | C12 | C11 | 120.2° | 120.9° |
| N1 | C12 | H10 | 119.9° | 119.5° |
| C5 | C6 | C1 | 120.9° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.9° |
| C6 | C1 | O3 | 120.3° | 120.1° |
| C6 | C1 | C2 | 119.2° | 119.9° |
| C5 | C4 | C3 | 119.6° | 120.1° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| C1 | O3 | C8 | 121.4° | 117.0° |
| O3 | C1 | C2 | 120.4° | 120.0° |
| O3 | C8 | C9 | 109.1° | 109.5° |
| O3 | C8 | H7 | 109.6° | 109.4° |
| O3 | C8 | H8 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | H2 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.5° |
| C9 | C8 | H7 | 109.5° | 109.5° |
| C9 | C8 | H8 | 109.6° | 109.5° |
| C3 | C2 | H1 | 119.8° | 119.9° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.3° | 118.6° |
| C9 | C10 | H12 | 120.3° | 120.7° |
| C12 | C11 | C10 | 119.4° | 119.4° |
| C11 | C12 | H10 | 119.9° | 119.6° |
| C12 | C11 | H11 | 120.3° | 120.3° |
| C10 | C11 | H11 | 120.3° | 120.4° |
| C11 | C10 | H12 | 120.3° | 120.7° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C17 | N3 | N2 | 64.9° | 54.9° |
| C19 | C17 | N3 | C18 | 121.6° | 119.9° |
| C19 | C17 | N3 | H13 | 119.0° | 120.0° |
| C19 | C17 | C18 | H13 | 119.8° | 120.0° |
| C19 | C17 | N3 | C14 | 115.3° | 125.1° |
| C17 | C19 | H14 | H15 | 120.0° | 120.1° |
| C17 | C19 | H14 | H16 | 120.0° | 120.0° |
| C17 | C19 | H15 | H16 | 120.0° | 120.0° |
| C19 | C17 | C18 | H17 | 180.0° | 180.0° |
| C19 | C17 | C18 | H18 | 60.0° | 60.0° |
| C19 | C17 | C18 | H19 | 60.0° | 60.0° |
| C16 | N2 | N3 | C17 | 179.9° | 180.0° |
| N2 | C16 | C15 | H20 | 180.0° | 180.0° |
| C16 | N2 | N3 | C14 | 0.0° | 0.1° |
| N2 | C16 | C15 | C14 | 0.0° | 0.0° |
| N2 | C16 | C15 | H21 | 180.0° | 180.0° |
| N2 | N3 | C17 | C14 | 179.8° | 180.0° |
| N2 | N3 | C17 | C18 | 173.5° | 65.0° |
| N3 | N2 | C16 | C15 | 0.0° | 0.0° |
| N2 | N3 | C14 | C15 | 0.0° | 0.1° |
| N2 | N3 | C14 | C13 | 179.8° | 180.0° |
| N2 | N3 | C17 | H13 | 54.1° | 175.0° |
| N3 | N2 | C16 | H20 | 180.0° | 180.0° |
| N3 | C17 | C18 | H13 | 119.7° | 120.0° |
| C17 | N3 | C14 | C15 | 179.9° | 180.0° |
| C17 | N3 | C14 | C13 | 0.3° | 0.0° |
| N3 | C17 | C19 | H14 | 180.0° | 64.9° |
| N3 | C17 | C19 | H15 | 60.0° | 175.1° |
| N3 | C17 | C19 | H16 | 60.0° | 55.1° |
| N3 | C17 | C18 | H17 | 59.6° | 60.0° |
| N3 | C17 | C18 | H18 | 60.4° | 180.0° |
| N3 | C17 | C18 | H19 | 179.5° | 60.0° |
| C18 | C17 | N3 | C14 | 6.3° | 115.0° |
| C18 | C17 | C19 | H14 | 59.1° | 55.0° |
| C18 | C17 | C19 | H15 | 60.9° | 64.9° |
| C18 | C17 | C19 | H16 | 179.1° | 175.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C16 | C15 | C14 | N3 | 0.0° | 0.0° |
| C16 | C15 | C14 | H21 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.8° | 180.0° |
| N3 | C14 | C15 | C13 | 179.8° | 179.9° |
| N3 | C14 | C13 | N1 | 76.3° | 59.0° |
| N3 | C14 | C13 | C9 | 104.1° | 121.1° |
| C14 | N3 | C17 | H13 | 125.7° | 5.0° |
| N3 | C14 | C15 | H21 | 180.0° | 180.0° |
| C15 | C14 | C13 | N1 | 103.5° | 121.1° |
| C15 | C14 | C13 | C9 | 76.2° | 58.8° |
| C14 | C15 | C16 | H20 | 180.0° | 180.0° |
| C14 | C13 | N1 | C9 | 179.6° | 179.9° |
| C14 | C13 | N1 | C12 | 179.9° | 180.0° |
| C14 | C13 | C9 | C8 | 0.8° | 0.0° |
| C14 | C13 | C9 | C10 | 179.6° | 179.9° |
| C13 | C14 | C15 | H21 | 0.2° | 0.0° |
| C7 | C6 | C5 | O2 | 0.0° | 0.0° |
| C7 | C6 | C5 | C1 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C7 | C6 | C1 | O3 | 0.6° | 0.2° |
| C7 | C6 | C1 | C2 | 179.9° | 180.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.1° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| O2 | C5 | C6 | C4 | 179.9° | 180.0° |
| O2 | C5 | C6 | C1 | 179.4° | 180.0° |
| O2 | C5 | C4 | C3 | 179.5° | 180.0° |
| O2 | C5 | C4 | H3 | 0.6° | 0.0° |
| N1 | C13 | C9 | C8 | 179.5° | 180.0° |
| N1 | C13 | C9 | C10 | 0.8° | 0.0° |
| C13 | N1 | C12 | C11 | 0.1° | 0.0° |
| C13 | N1 | C12 | H10 | 179.9° | 179.9° |
| C9 | C13 | N1 | C12 | 0.5° | 0.0° |
| C13 | C9 | C8 | O3 | 97.8° | 175.9° |
| C13 | C9 | C8 | C10 | 178.7° | 180.0° |
| C13 | C9 | C10 | C11 | 0.7° | 0.0° |
| C13 | C9 | C8 | H7 | 142.2° | 64.2° |
| C13 | C9 | C8 | H8 | 22.1° | 55.9° |
| C13 | C9 | C10 | H12 | 179.3° | 180.0° |
| N1 | C12 | C11 | H10 | 180.0° | 179.9° |
| N1 | C12 | C11 | C10 | 0.0° | 0.0° |
| N1 | C12 | C11 | H11 | 180.0° | 180.0° |
| C5 | C6 | C1 | O3 | 180.0° | 179.7° |
| C5 | C6 | C1 | C2 | 0.4° | 0.1° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H3 | 179.5° | 179.9° |
| C5 | C6 | C7 | H4 | 89.7° | 90.0° |
| C5 | C6 | C7 | H5 | 150.3° | 150.0° |
| C5 | C6 | C7 | H6 | 30.3° | 30.1° |
| C6 | C5 | O2 | H9 | 180.0° | 90.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C1 | O3 | C2 | 179.6° | 179.8° |
| C6 | C1 | O3 | C8 | 174.5° | 174.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H1 | 179.7° | 180.0° |
| C1 | C6 | C7 | H4 | 89.8° | 89.9° |
| C1 | C6 | C7 | H5 | 30.3° | 30.0° |
| C1 | C6 | C7 | H6 | 150.2° | 150.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C5 | O2 | H9 | 0.1° | 90.0° |
| C1 | O3 | C8 | C9 | 164.0° | 175.2° |
| O3 | C1 | C2 | C3 | 179.8° | 179.7° |
| O3 | C1 | C2 | H1 | 0.2° | 0.2° |
| C1 | O3 | C8 | H7 | 44.0° | 55.2° |
| C1 | O3 | C8 | H8 | 76.1° | 64.9° |
| C8 | O3 | C1 | C2 | 5.9° | 5.8° |
| O3 | C8 | C9 | H7 | 120.0° | 120.0° |
| O3 | C8 | C9 | H8 | 119.9° | 120.0° |
| O3 | C8 | C9 | C10 | 80.9° | 4.1° |
| O3 | C8 | H7 | H8 | 120.1° | 120.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 179.9° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C9 | C8 | H7 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | H12 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 179.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 39.1° | 115.8° |
| C10 | C9 | C8 | H8 | 159.2° | 124.1° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 179.7° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 0.4° | 0.1° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H10 | C12 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C10 | H12 | 0.2° | 0.0° |
| H13 | C17 | C19 | H14 | 60.7° | 175.0° |
| H13 | C17 | C19 | H15 | 179.3° | 55.0° |
| H13 | C17 | C19 | H16 | 59.3° | 65.0° |
| H13 | C17 | C18 | H17 | 60.2° | 60.0° |
| H13 | C17 | C18 | H18 | 179.8° | 60.0° |
| H13 | C17 | C18 | H19 | 59.8° | 180.0° |
| H14 | C19 | H15 | H16 | 120.0° | 119.9° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H20 | C16 | C15 | H21 | 0.0° | 0.0° |
