A1L9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C16 | sing | 1.40Å | 1.35Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | N | sing | 1.47Å | 1.45Å | |
| C14 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O3 | C6 | doub | 1.22Å | 1.23Å | |
| C9 | N1 | sing | 1.47Å | 1.50Å | |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.37Å | |
| N | C8 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.40Å | |
| C11 | S | sing | 1.76Å | 1.70Å | |
| N1 | S | sing | 1.66Å | 1.74Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| S | O5 | doub | 1.42Å | 1.53Å | |
| S | O4 | doub | 1.42Å | 1.53Å | |
| C | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.36Å | |
| C2 | O1 | sing | 1.36Å | 1.34Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C17 | C18 | 118.3° | 119.9° |
| O6 | C17 | N2 | 120.5° | 120.0° |
| C18 | C17 | N2 | 121.2° | 120.1° |
| C17 | C18 | H14 | 109.5° | 109.4° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.4° |
| C17 | N2 | C16 | 129.8° | 120.0° |
| C17 | N2 | H19 | 115.1° | 119.9° |
| N2 | C16 | C15 | 113.2° | 120.0° |
| N2 | C16 | C14 | 129.2° | 120.1° |
| C16 | N2 | H19 | 115.0° | 120.1° |
| C15 | C16 | C14 | 117.4° | 119.9° |
| C16 | C15 | C13 | 119.6° | 119.9° |
| C16 | C15 | H9 | 120.2° | 120.0° |
| C16 | C14 | C12 | 123.6° | 119.9° |
| C16 | C14 | H13 | 118.2° | 120.0° |
| C15 | C13 | C11 | 121.7° | 120.0° |
| C15 | C13 | H8 | 119.1° | 119.9° |
| C13 | C15 | H9 | 120.2° | 120.0° |
| C9 | C7 | N | 102.0° | 108.6° |
| C7 | C9 | N1 | 112.2° | 108.7° |
| C9 | C7 | H2 | 111.3° | 109.6° |
| C9 | C7 | H3 | 111.3° | 109.6° |
| C7 | C9 | H17 | 108.8° | 109.6° |
| C7 | C9 | H18 | 108.8° | 109.6° |
| C7 | N | C6 | 117.9° | 120.6° |
| C7 | N | C8 | 109.4° | 118.7° |
| N | C7 | H2 | 111.3° | 109.6° |
| N | C7 | H3 | 111.3° | 109.6° |
| C14 | C12 | C11 | 117.4° | 120.1° |
| C14 | C12 | H12 | 121.3° | 120.0° |
| C12 | C14 | H13 | 118.2° | 120.1° |
| O3 | C6 | N | 118.8° | 120.0° |
| O3 | C6 | C5 | 115.8° | 120.0° |
| C9 | N1 | S | 114.8° | 120.6° |
| C9 | N1 | C10 | 112.0° | 118.8° |
| N1 | C9 | H17 | 108.8° | 109.6° |
| N1 | C9 | H18 | 108.8° | 109.6° |
| C13 | C11 | C12 | 120.0° | 120.2° |
| C13 | C11 | S | 120.1° | 119.9° |
| C11 | C13 | H8 | 119.1° | 120.0° |
| C6 | N | C8 | 131.9° | 120.7° |
| N | C6 | C5 | 125.1° | 120.0° |
| N | C8 | C10 | 107.4° | 108.7° |
| N | C8 | H4 | 110.0° | 109.5° |
| N | C8 | H5 | 110.0° | 109.8° |
| C12 | C11 | S | 119.7° | 120.0° |
| C11 | C12 | H12 | 121.3° | 119.9° |
| C6 | C5 | C4 | 119.8° | 120.0° |
| C6 | C5 | C | 121.9° | 120.0° |
| C11 | S | N1 | 108.9° | 107.2° |
| C11 | S | O5 | 108.7° | 106.3° |
| C11 | S | O4 | 108.9° | 106.5° |
| S | N1 | C10 | 108.9° | 120.6° |
| N1 | S | O5 | 109.9° | 106.4° |
| N1 | S | O4 | 110.8° | 106.4° |
| N1 | C10 | C8 | 108.1° | 108.6° |
| N1 | C10 | H6 | 109.8° | 109.6° |
| N1 | C10 | H7 | 109.8° | 109.6° |
| C10 | C8 | H4 | 110.0° | 109.6° |
| C10 | C8 | H5 | 110.0° | 109.6° |
| C8 | C10 | H6 | 109.8° | 109.6° |
| C8 | C10 | H7 | 109.8° | 109.6° |
| C4 | C5 | C | 117.8° | 119.9° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.1° |
| C5 | C | C1 | 122.4° | 120.0° |
| C5 | C | H10 | 118.8° | 120.1° |
| C4 | C3 | O2 | 125.0° | 120.0° |
| C4 | C3 | C2 | 119.2° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| O5 | S | O4 | 109.6° | 123.1° |
| C | C1 | C2 | 119.1° | 120.1° |
| C | C1 | O | 121.5° | 120.0° |
| C1 | C | H10 | 118.8° | 120.0° |
| O2 | C3 | C2 | 115.8° | 120.0° |
| C3 | O2 | H21 | 109.5° | 114.0° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C3 | C2 | O1 | 119.7° | 119.9° |
| C2 | C1 | O | 119.4° | 119.9° |
| C1 | C2 | O1 | 119.1° | 120.0° |
| C1 | O | H11 | 109.5° | 114.0° |
| C2 | O1 | H20 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.5° | 109.7° |
| H4 | C8 | H5 | 109.5° | 109.6° |
| H6 | C10 | H7 | 109.5° | 109.8° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C17 | C18 | N2 | 179.3° | 180.0° |
| O6 | C17 | N2 | C16 | 179.4° | 4.9° |
| O6 | C17 | C18 | H14 | 0.0° | 120.1° |
| O6 | C17 | C18 | H15 | 120.0° | 0.0° |
| O6 | C17 | C18 | H16 | 120.0° | 120.0° |
| O6 | C17 | N2 | H19 | 0.6° | 175.1° |
| C18 | C17 | N2 | C16 | 0.0° | 175.1° |
| C17 | C18 | H14 | H15 | 120.0° | 120.1° |
| C17 | C18 | H14 | H16 | 120.0° | 119.9° |
| C17 | C18 | H15 | H16 | 120.0° | 119.9° |
| C18 | C17 | N2 | H19 | 180.0° | 4.9° |
| C17 | N2 | C16 | H19 | 180.0° | 180.0° |
| C17 | N2 | C16 | C15 | 174.5° | 144.8° |
| C17 | N2 | C16 | C14 | 0.1° | 35.8° |
| N2 | C17 | C18 | H14 | 179.4° | 59.9° |
| N2 | C17 | C18 | H15 | 60.6° | 180.0° |
| N2 | C17 | C18 | H16 | 59.3° | 60.0° |
| N2 | C16 | C15 | C14 | 175.1° | 179.4° |
| N2 | C16 | C15 | C13 | 177.4° | 179.9° |
| N2 | C16 | C14 | C12 | 178.2° | 179.8° |
| N2 | C16 | C15 | H9 | 2.6° | 0.1° |
| N2 | C16 | C14 | H13 | 1.8° | 0.4° |
| C16 | C15 | C13 | H9 | 180.0° | 180.0° |
| C15 | C16 | C14 | C12 | 4.0° | 0.8° |
| C16 | C15 | C13 | C11 | 2.0° | 0.0° |
| C16 | C15 | C13 | H8 | 178.0° | 179.7° |
| C15 | C16 | C14 | H13 | 176.0° | 179.8° |
| C15 | C16 | N2 | H19 | 5.5° | 35.3° |
| C14 | C16 | C15 | C13 | 2.2° | 0.5° |
| C16 | C14 | C12 | H13 | 180.0° | 179.5° |
| C16 | C14 | C12 | C11 | 1.4° | 0.5° |
| C14 | C16 | C15 | H9 | 177.8° | 179.5° |
| C16 | C14 | C12 | H12 | 178.6° | 179.4° |
| C14 | C16 | N2 | H19 | 179.9° | 144.2° |
| C15 | C13 | C11 | H8 | 180.0° | 179.7° |
| C15 | C13 | C11 | C12 | 4.7° | 0.2° |
| C15 | C13 | C11 | S | 179.0° | 179.8° |
| C9 | C7 | N | H2 | 118.8° | 119.8° |
| C9 | C7 | N | H3 | 118.8° | 119.7° |
| C7 | C9 | N1 | H17 | 120.4° | 119.8° |
| C7 | C9 | N1 | H18 | 120.4° | 119.8° |
| C9 | C7 | N | C6 | 101.6° | 124.8° |
| C9 | C7 | N | C8 | 69.2° | 55.5° |
| C7 | C9 | N1 | S | 179.7° | 124.7° |
| C7 | C9 | N1 | C10 | 54.9° | 54.9° |
| C9 | C7 | H2 | H3 | 123.4° | 120.4° |
| C7 | C9 | H17 | H18 | 118.7° | 120.4° |
| C7 | N | C6 | O3 | 4.9° | 5.5° |
| N | C7 | C9 | N1 | 60.1° | 49.4° |
| C7 | N | C6 | C8 | 168.3° | 179.7° |
| C7 | N | C6 | C5 | 168.2° | 174.5° |
| C7 | N | C8 | C10 | 72.7° | 55.5° |
| N | C7 | H2 | H3 | 123.5° | 120.4° |
| C7 | N | C8 | H4 | 47.0° | 175.2° |
| C7 | N | C8 | H5 | 167.6° | 64.4° |
| N | C7 | C9 | H17 | 60.2° | 169.2° |
| N | C7 | C9 | H18 | 179.4° | 70.3° |
| C14 | C12 | C11 | C13 | 2.9° | 0.0° |
| C14 | C12 | C11 | H12 | 180.0° | 179.9° |
| C14 | C12 | C11 | S | 177.2° | 180.0° |
| O3 | C6 | N | C5 | 173.1° | 179.9° |
| O3 | C6 | N | C8 | 173.2° | 174.8° |
| O3 | C6 | C5 | C4 | 11.4° | 33.4° |
| O3 | C6 | C5 | C | 160.7° | 146.5° |
| C9 | N1 | S | C11 | 50.6° | 90.4° |
| C9 | N1 | S | C10 | 126.4° | 179.6° |
| C9 | N1 | C10 | C8 | 52.5° | 54.9° |
| C9 | N1 | S | O5 | 169.7° | 156.2° |
| C9 | N1 | S | O4 | 69.1° | 23.2° |
| N1 | C9 | C7 | H2 | 58.7° | 169.2° |
| N1 | C9 | C7 | H3 | 178.9° | 70.3° |
| C9 | N1 | C10 | H6 | 67.3° | 64.8° |
| C9 | N1 | C10 | H7 | 172.3° | 174.7° |
| N1 | C9 | H17 | H18 | 118.7° | 120.3° |
| C13 | C11 | C12 | S | 174.4° | 180.0° |
| C13 | C11 | S | N1 | 73.4° | 90.0° |
| C13 | C11 | S | O5 | 166.8° | 156.5° |
| C13 | C11 | S | O4 | 47.5° | 23.6° |
| C11 | C13 | C15 | H9 | 178.1° | 180.0° |
| C13 | C11 | C12 | H12 | 177.1° | 179.9° |
| C6 | N | C8 | C10 | 96.4° | 124.8° |
| N | C6 | C5 | C4 | 175.3° | 146.5° |
| N | C6 | C5 | C | 12.6° | 33.6° |
| C6 | N | C7 | H2 | 139.7° | 5.0° |
| C6 | N | C7 | H3 | 17.2° | 115.5° |
| C6 | N | C8 | H4 | 144.0° | 5.1° |
| C6 | N | C8 | H5 | 23.3° | 115.3° |
| C8 | N | C6 | C5 | 0.1° | 5.2° |
| N | C8 | C10 | N1 | 59.9° | 49.5° |
| N | C8 | C10 | H4 | 119.7° | 119.6° |
| N | C8 | C10 | H5 | 119.7° | 120.0° |
| C8 | N | C7 | H2 | 49.6° | 175.3° |
| C8 | N | C7 | H3 | 172.0° | 64.2° |
| N | C8 | H4 | H5 | 120.9° | 120.5° |
| N | C8 | C10 | H6 | 59.9° | 70.2° |
| N | C8 | C10 | H7 | 179.7° | 169.3° |
| C12 | C11 | S | N1 | 100.9° | 90.0° |
| C12 | C11 | S | O5 | 18.8° | 23.5° |
| C12 | C11 | S | O4 | 138.1° | 156.4° |
| C12 | C11 | C13 | H8 | 175.3° | 180.0° |
| C11 | C12 | C14 | H13 | 178.6° | 180.0° |
| C6 | C5 | C4 | C | 172.4° | 179.9° |
| C6 | C5 | C4 | C3 | 177.8° | 180.0° |
| C6 | C5 | C | C1 | 177.9° | 180.0° |
| C6 | C5 | C4 | H1 | 2.2° | 0.3° |
| C6 | C5 | C | H10 | 2.1° | 0.1° |
| C11 | S | N1 | O5 | 119.0° | 113.5° |
| C11 | S | N1 | O4 | 119.8° | 113.6° |
| C11 | S | N1 | C10 | 177.1° | 90.0° |
| C11 | S | O5 | O4 | 118.9° | 123.0° |
| S | C11 | C13 | H8 | 1.0° | 0.0° |
| S | C11 | C12 | H12 | 2.7° | 0.1° |
| S | N1 | C10 | C8 | 179.4° | 124.7° |
| N1 | S | O5 | O4 | 122.0° | 123.0° |
| S | N1 | C10 | H6 | 60.8° | 115.5° |
| S | N1 | C10 | H7 | 59.7° | 5.0° |
| S | N1 | C9 | H17 | 59.4° | 4.9° |
| S | N1 | C9 | H18 | 59.8° | 115.5° |
| N1 | C10 | C8 | H6 | 119.8° | 119.7° |
| N1 | C10 | C8 | H7 | 119.8° | 119.7° |
| C10 | N1 | S | O5 | 63.9° | 23.5° |
| C10 | N1 | S | O4 | 57.3° | 156.4° |
| N1 | C10 | C8 | H4 | 59.9° | 169.2° |
| N1 | C10 | C8 | H5 | 179.5° | 70.5° |
| N1 | C10 | H6 | H7 | 120.7° | 120.4° |
| C10 | N1 | C9 | H17 | 65.5° | 174.7° |
| C10 | N1 | C9 | H18 | 175.3° | 64.8° |
| C10 | C8 | H4 | H5 | 120.9° | 120.4° |
| C8 | C10 | H6 | H7 | 120.6° | 120.4° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 5.6° | 0.1° |
| C5 | C4 | C3 | O2 | 177.3° | 179.7° |
| C5 | C4 | C3 | C2 | 3.3° | 0.0° |
| C4 | C5 | C | H10 | 174.4° | 179.9° |
| C | C5 | C4 | C3 | 5.3° | 0.0° |
| C5 | C | C1 | H10 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 3.7° | 0.1° |
| C5 | C | C1 | O | 176.2° | 180.0° |
| C | C5 | C4 | H1 | 174.6° | 179.7° |
| C4 | C3 | O2 | C2 | 179.4° | 179.7° |
| C4 | C3 | C2 | C1 | 1.2° | 0.1° |
| C4 | C3 | C2 | O1 | 178.9° | 180.0° |
| C4 | C3 | O2 | H21 | 180.0° | 90.0° |
| C | C1 | C2 | C3 | 1.4° | 0.1° |
| C | C1 | C2 | O | 179.9° | 179.9° |
| C | C1 | C2 | O1 | 178.7° | 180.0° |
| C | C1 | O | H11 | 180.0° | 89.9° |
| O2 | C3 | C2 | C1 | 179.3° | 179.8° |
| O2 | C3 | C2 | O1 | 0.6° | 0.4° |
| O2 | C3 | C4 | H1 | 2.7° | 0.0° |
| C3 | C2 | C1 | O1 | 179.9° | 179.9° |
| C3 | C2 | C1 | O | 178.5° | 180.0° |
| C2 | C3 | C4 | H1 | 176.7° | 179.7° |
| C3 | C2 | O1 | H20 | 180.0° | 90.1° |
| C2 | C3 | O2 | H21 | 0.6° | 90.3° |
| C2 | C1 | C | H10 | 176.3° | 180.0° |
| C2 | C1 | O | H11 | 0.1° | 89.9° |
| C1 | C2 | O1 | H20 | 0.1° | 90.0° |
| O | C1 | C2 | O1 | 1.4° | 0.1° |
| O | C1 | C | H10 | 3.8° | 0.1° |
| H2 | C7 | C9 | H17 | 179.1° | 71.1° |
| H2 | C7 | C9 | H18 | 61.7° | 49.4° |
| H3 | C7 | C9 | H17 | 58.5° | 49.5° |
| H3 | C7 | C9 | H18 | 60.7° | 169.9° |
| H4 | C8 | C10 | H6 | 179.6° | 49.4° |
| H4 | C8 | C10 | H7 | 59.9° | 71.1° |
| H5 | C8 | C10 | H6 | 59.8° | 169.8° |
| H5 | C8 | C10 | H7 | 60.7° | 49.3° |
| H8 | C13 | C15 | H9 | 2.0° | 0.2° |
| H12 | C12 | C14 | H13 | 1.4° | 0.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
