L9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C18 | S1 | sing | 1.81Å | 1.75Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.78Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C5 | sing | 1.39Å | 1.42Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.50Å | |
| C6 | N2 | sing | 1.35Å | 1.33Å | |
| O2 | C14 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.47Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C3 | N4 | sing | 1.39Å | 1.40Å | |
| C3 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | C18 | 108.2° | 110.5° |
| O4 | S1 | C13 | 108.1° | 104.3° |
| O4 | S1 | O3 | 118.1° | 121.0° |
| C18 | S1 | C13 | 105.9° | 104.5° |
| C18 | S1 | O3 | 108.4° | 110.5° |
| S1 | C18 | H18 | 109.5° | 109.5° |
| S1 | C18 | H19 | 109.5° | 109.5° |
| S1 | C18 | H20 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C12 | C11 | C10 | 120.4° | 120.2° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | S1 | 117.9° | 120.1° |
| C12 | C13 | C8 | 120.8° | 119.9° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C13 | S1 | O3 | 107.7° | 104.3° |
| S1 | C13 | C8 | 121.1° | 120.0° |
| C11 | C10 | C9 | 120.6° | 120.1° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C13 | C8 | C9 | 118.2° | 119.8° |
| C13 | C8 | N3 | 119.7° | 120.1° |
| C10 | C9 | C8 | 120.3° | 119.9° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C9 | C10 | H10 | 119.7° | 119.9° |
| C9 | C8 | N3 | 122.0° | 120.1° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C8 | N3 | C5 | 131.9° | 120.0° |
| C8 | N3 | H7 | 114.1° | 120.0° |
| N3 | C5 | C4 | 122.0° | 120.9° |
| N3 | C5 | C1 | 120.3° | 120.9° |
| C5 | N3 | H7 | 114.0° | 120.0° |
| O1 | C6 | C1 | 119.7° | 120.0° |
| O1 | C6 | N2 | 122.2° | 120.0° |
| C4 | C5 | C1 | 117.5° | 118.2° |
| C5 | C4 | C3 | 119.2° | 119.1° |
| C5 | C4 | H2 | 120.4° | 120.4° |
| C5 | C1 | C6 | 120.9° | 120.6° |
| C5 | C1 | C2 | 117.9° | 118.9° |
| C4 | C3 | N4 | 126.0° | 119.5° |
| C4 | C3 | N1 | 123.0° | 121.1° |
| C3 | C4 | H2 | 120.4° | 120.4° |
| C1 | C6 | N2 | 118.0° | 120.0° |
| C6 | C1 | C2 | 120.9° | 120.5° |
| C6 | N2 | C7 | 121.9° | 120.0° |
| C6 | N2 | H3 | 119.1° | 120.0° |
| O2 | C14 | N4 | 124.1° | 120.0° |
| O2 | C14 | C15 | 122.2° | 120.0° |
| C1 | C2 | N1 | 124.2° | 120.7° |
| C1 | C2 | H1 | 117.9° | 119.7° |
| C7 | N2 | H3 | 119.1° | 120.0° |
| N2 | C7 | H6 | 109.5° | 109.5° |
| N2 | C7 | H5 | 109.5° | 109.4° |
| N2 | C7 | H4 | 109.5° | 109.4° |
| C15 | C16 | C17 | 60.5° | 60.0° |
| C16 | C15 | C14 | 117.2° | 117.5° |
| C16 | C15 | C17 | 58.8° | 60.0° |
| C15 | C16 | H14 | 119.9° | 117.5° |
| C15 | C16 | H15 | 119.9° | 117.5° |
| C16 | C15 | H13 | 117.1° | 117.4° |
| C16 | C17 | C15 | 60.7° | 60.1° |
| C16 | C17 | H16 | 119.9° | 117.5° |
| C16 | C17 | H17 | 119.9° | 117.5° |
| C17 | C16 | H14 | 119.9° | 117.5° |
| C17 | C16 | H15 | 119.9° | 117.5° |
| N4 | C3 | N1 | 110.8° | 119.5° |
| C3 | N4 | C14 | 128.9° | 120.0° |
| C3 | N4 | H8 | 115.5° | 120.0° |
| C3 | N1 | C2 | 117.9° | 122.0° |
| N4 | C14 | C15 | 113.7° | 120.0° |
| C14 | N4 | H8 | 115.6° | 120.0° |
| C14 | C15 | C17 | 117.3° | 117.5° |
| C14 | C15 | H13 | 116.8° | 115.6° |
| N1 | C2 | H1 | 117.9° | 119.7° |
| C15 | C17 | H16 | 119.9° | 117.5° |
| C15 | C17 | H17 | 119.9° | 117.5° |
| C17 | C15 | H13 | 117.1° | 117.4° |
| H18 | C18 | H19 | 109.4° | 109.4° |
| H18 | C18 | H20 | 109.4° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 115.6° |
| H14 | C16 | H15 | 109.4° | 115.6° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| H6 | C7 | H4 | 109.5° | 109.5° |
| H5 | C7 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | C18 | C13 | 115.6° | 111.6° |
| O4 | S1 | C18 | O3 | 129.1° | 136.7° |
| O4 | S1 | C13 | C12 | 3.8° | 0.8° |
| O4 | S1 | C13 | O3 | 128.5° | 127.8° |
| O4 | S1 | C13 | C8 | 179.2° | 178.9° |
| O4 | S1 | C18 | H18 | 180.0° | 171.6° |
| O4 | S1 | C18 | H19 | 60.0° | 68.4° |
| O4 | S1 | C18 | H20 | 60.0° | 51.7° |
| C18 | S1 | C13 | C12 | 119.5° | 115.3° |
| C18 | S1 | C13 | O3 | 115.7° | 116.1° |
| C18 | S1 | C13 | C8 | 65.1° | 65.0° |
| S1 | C18 | H18 | H19 | 120.0° | 120.0° |
| S1 | C18 | H18 | H20 | 120.0° | 120.0° |
| S1 | C18 | H19 | H20 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | S1 | 174.9° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.5° | 0.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.1° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C12 | C13 | S1 | C8 | 175.5° | 179.7° |
| C12 | C13 | S1 | O3 | 124.8° | 128.7° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C13 | C8 | C9 | 2.8° | 0.0° |
| C12 | C13 | C8 | N3 | 179.1° | 180.0° |
| C13 | C12 | C11 | H11 | 179.0° | 179.9° |
| S1 | C13 | C8 | C9 | 172.6° | 179.7° |
| S1 | C13 | C8 | N3 | 5.6° | 0.3° |
| C13 | S1 | C18 | H18 | 64.4° | 60.0° |
| C13 | S1 | C18 | H19 | 175.6° | 180.0° |
| C13 | S1 | C18 | H20 | 55.6° | 60.0° |
| S1 | C13 | C12 | H12 | 5.1° | 0.3° |
| O3 | S1 | C13 | C8 | 50.7° | 51.1° |
| O3 | S1 | C18 | H18 | 50.9° | 51.6° |
| O3 | S1 | C18 | H19 | 69.1° | 68.3° |
| O3 | S1 | C18 | H20 | 170.9° | 171.6° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 2.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.1° | 179.9° |
| C11 | C10 | C9 | H9 | 177.9° | 180.0° |
| C13 | C8 | C9 | C10 | 3.5° | 0.1° |
| C13 | C8 | C9 | N3 | 178.1° | 180.0° |
| C13 | C8 | N3 | C5 | 147.9° | 177.1° |
| C8 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C8 | N3 | H7 | 32.1° | 2.9° |
| C13 | C8 | C9 | H9 | 176.4° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 178.4° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | C8 | N3 | C5 | 34.1° | 2.9° |
| C9 | C8 | N3 | H7 | 146.0° | 177.0° |
| C8 | C9 | C10 | H10 | 177.9° | 180.0° |
| C8 | N3 | C5 | H7 | 180.0° | 180.0° |
| C8 | N3 | C5 | C4 | 1.5° | 98.9° |
| C8 | N3 | C5 | C1 | 176.5° | 81.1° |
| N3 | C8 | C9 | H9 | 1.6° | 0.0° |
| N3 | C5 | C4 | C1 | 175.1° | 180.0° |
| N3 | C5 | C4 | C3 | 169.0° | 179.9° |
| N3 | C5 | C1 | C6 | 16.1° | 0.3° |
| N3 | C5 | C1 | C2 | 170.7° | 180.0° |
| N3 | C5 | C4 | H2 | 11.1° | 0.0° |
| O1 | C6 | C1 | C5 | 17.5° | 3.8° |
| O1 | C6 | C1 | N2 | 180.0° | 180.0° |
| O1 | C6 | C1 | C2 | 155.5° | 176.6° |
| O1 | C6 | N2 | C7 | 21.9° | 0.0° |
| O1 | C6 | N2 | H3 | 158.1° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C1 | C6 | 168.7° | 179.7° |
| C4 | C5 | C1 | C2 | 4.5° | 0.0° |
| C5 | C4 | C3 | N4 | 170.3° | 180.0° |
| C5 | C4 | C3 | N1 | 3.8° | 0.1° |
| C4 | C5 | N3 | H7 | 178.5° | 81.1° |
| C1 | C5 | C4 | C3 | 6.1° | 0.0° |
| C5 | C1 | C6 | C2 | 173.0° | 179.6° |
| C5 | C1 | C6 | N2 | 162.5° | 176.2° |
| C5 | C1 | C2 | N1 | 0.3° | 0.1° |
| C5 | C1 | C2 | H1 | 179.7° | 179.9° |
| C1 | C5 | C4 | H2 | 173.9° | 180.0° |
| C1 | C5 | N3 | H7 | 3.5° | 98.9° |
| C4 | C3 | N4 | N1 | 174.7° | 179.9° |
| C4 | C3 | N4 | C14 | 4.3° | 174.1° |
| C4 | C3 | N1 | C2 | 0.4° | 0.1° |
| C4 | C3 | N4 | H8 | 175.7° | 5.8° |
| C1 | C6 | N2 | C7 | 158.1° | 180.0° |
| C6 | C1 | C2 | N1 | 172.9° | 179.7° |
| C6 | C1 | C2 | H1 | 7.1° | 0.4° |
| C1 | C6 | N2 | H3 | 21.9° | 0.0° |
| N2 | C6 | C1 | C2 | 24.5° | 3.4° |
| C6 | N2 | C7 | H3 | 180.0° | 180.0° |
| C6 | N2 | C7 | H6 | 180.0° | 60.0° |
| C6 | N2 | C7 | H5 | 60.0° | 60.0° |
| C6 | N2 | C7 | H4 | 60.0° | 180.0° |
| O2 | C14 | C15 | C16 | 39.3° | 0.0° |
| O2 | C14 | N4 | C3 | 3.3° | 5.1° |
| O2 | C14 | N4 | C15 | 179.6° | 180.0° |
| O2 | C14 | C15 | C17 | 27.7° | 68.6° |
| O2 | C14 | C15 | H13 | 174.4° | 145.7° |
| O2 | C14 | N4 | H8 | 176.7° | 174.9° |
| C1 | C2 | N1 | C3 | 2.2° | 0.0° |
| C1 | C2 | N1 | H1 | 180.0° | 179.9° |
| N2 | C7 | H6 | H5 | 120.0° | 120.0° |
| N2 | C7 | H6 | H4 | 120.0° | 120.0° |
| N2 | C7 | H5 | H4 | 120.0° | 120.0° |
| C15 | C16 | C17 | H14 | 109.6° | 107.5° |
| C15 | C16 | C17 | H15 | 109.6° | 107.5° |
| C16 | C15 | C14 | N4 | 140.4° | 180.0° |
| C16 | C15 | C14 | C17 | 67.0° | 68.6° |
| C16 | C15 | C14 | H13 | 146.4° | 145.7° |
| C16 | C15 | C17 | H13 | 106.7° | 107.4° |
| C15 | C16 | C17 | H16 | 109.7° | 107.5° |
| C15 | C16 | C17 | H17 | 109.7° | 107.5° |
| C15 | C16 | H14 | H15 | 144.4° | 145.7° |
| C16 | C17 | H16 | H17 | 144.4° | 145.7° |
| C17 | C16 | H14 | H15 | 144.5° | 145.7° |
| C3 | N4 | C14 | H8 | 180.0° | 179.9° |
| C3 | N4 | C14 | C15 | 176.3° | 174.9° |
| N4 | C3 | N1 | C2 | 175.3° | 180.0° |
| N4 | C3 | C4 | H2 | 9.8° | 0.0° |
| N1 | C3 | N4 | C14 | 170.4° | 5.8° |
| C3 | N1 | C2 | H1 | 177.8° | 179.9° |
| N1 | C3 | C4 | H2 | 176.2° | 180.0° |
| N1 | C3 | N4 | H8 | 9.6° | 174.3° |
| N4 | C14 | C15 | C17 | 152.6° | 111.4° |
| N4 | C14 | C15 | H13 | 6.0° | 34.3° |
| C14 | C15 | C17 | H13 | 146.5° | 145.1° |
| C14 | C15 | C17 | H16 | 143.5° | 145.0° |
| C14 | C15 | C17 | H17 | 2.9° | 0.0° |
| C14 | C15 | C16 | H14 | 143.4° | 0.0° |
| C14 | C15 | C16 | H15 | 2.7° | 145.0° |
| C15 | C14 | N4 | H8 | 3.7° | 5.2° |
| C15 | C17 | H16 | H17 | 144.3° | 145.6° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
| H16 | C17 | C16 | H14 | 0.1° | 145.0° |
| H16 | C17 | C16 | H15 | 140.7° | 0.0° |
| H16 | C17 | C15 | H13 | 3.0° | 0.1° |
| H17 | C17 | C16 | H14 | 140.7° | 0.0° |
| H17 | C17 | C16 | H15 | 0.1° | 145.0° |
| H17 | C17 | C15 | H13 | 143.6° | 145.1° |
| H14 | C16 | C15 | H13 | 2.8° | 145.1° |
| H15 | C16 | C15 | H13 | 143.6° | 0.1° |
| H11 | C11 | C12 | H12 | 0.9° | 0.0° |
| H11 | C11 | C10 | H10 | 0.2° | 0.1° |
| H3 | N2 | C7 | H6 | 0.0° | 120.0° |
| H3 | N2 | C7 | H5 | 120.0° | 120.0° |
| H3 | N2 | C7 | H4 | 120.0° | 0.0° |
| H6 | C7 | H5 | H4 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 2.1° | 0.0° |
