LAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C18 | S1 | sing | 1.81Å | 1.75Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.78Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N4 | sing | 1.40Å | 1.42Å | |
| N4 | C4 | sing | 1.39Å | 1.43Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.50Å | |
| C5 | N5 | sing | 1.35Å | 1.33Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N5 | sing | 1.47Å | 1.45Å | |
| C13 | N3 | sing | 1.39Å | 1.38Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.38Å | |
| C2 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.35Å | Aromatic |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | C18 | 108.3° | 110.6° |
| O3 | S1 | C12 | 108.2° | 104.3° |
| O3 | S1 | O2 | 117.9° | 121.1° |
| C18 | S1 | C12 | 105.5° | 104.4° |
| C18 | S1 | O2 | 108.4° | 110.5° |
| S1 | C18 | H16 | 109.5° | 109.5° |
| S1 | C18 | H18 | 109.5° | 109.4° |
| S1 | C18 | H17 | 109.4° | 109.5° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | C9 | 120.4° | 120.2° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C11 | C10 | H10 | 119.8° | 119.9° |
| C11 | C12 | S1 | 116.4° | 120.0° |
| C11 | C12 | C7 | 120.7° | 120.0° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C12 | S1 | O2 | 107.9° | 104.3° |
| S1 | C12 | C7 | 122.8° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C12 | C7 | C8 | 118.0° | 119.8° |
| C12 | C7 | N4 | 120.3° | 120.1° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C8 | C7 | N4 | 121.7° | 120.1° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | N4 | C4 | 130.1° | 120.1° |
| C7 | N4 | H6 | 114.9° | 119.9° |
| N4 | C4 | C3 | 123.8° | 121.1° |
| N4 | C4 | C1 | 120.4° | 121.1° |
| C4 | N4 | H6 | 114.9° | 120.0° |
| O1 | C5 | C1 | 120.8° | 120.0° |
| O1 | C5 | N5 | 123.2° | 120.0° |
| C16 | C17 | N6 | 123.5° | 120.8° |
| C17 | C16 | C15 | 118.2° | 119.4° |
| C16 | C17 | H15 | 118.2° | 119.6° |
| C17 | C16 | H14 | 120.9° | 120.3° |
| C17 | N6 | C13 | 117.7° | 121.6° |
| N6 | C17 | H15 | 118.3° | 119.6° |
| C3 | C4 | C1 | 115.7° | 117.8° |
| C4 | C3 | C2 | 119.1° | 118.0° |
| C4 | C3 | H4 | 120.5° | 121.0° |
| C4 | C1 | C5 | 122.7° | 120.2° |
| C4 | C1 | N1 | 121.7° | 119.6° |
| C3 | C2 | N3 | 122.0° | 120.0° |
| C3 | C2 | N2 | 122.7° | 120.0° |
| C2 | C3 | H4 | 120.4° | 121.0° |
| C16 | C15 | C14 | 120.0° | 118.5° |
| C15 | C16 | H14 | 120.9° | 120.4° |
| C16 | C15 | H13 | 120.0° | 120.8° |
| N6 | C13 | N3 | 118.2° | 119.7° |
| N6 | C13 | C14 | 122.7° | 120.6° |
| C1 | C5 | N5 | 116.0° | 120.0° |
| C5 | C1 | N1 | 115.4° | 120.2° |
| C5 | N5 | C6 | 122.1° | 120.0° |
| C5 | N5 | H7 | 118.9° | 120.0° |
| C1 | N1 | N2 | 121.2° | 122.2° |
| C6 | N5 | H7 | 118.9° | 120.0° |
| N5 | C6 | H2 | 109.5° | 109.5° |
| N5 | C6 | H3 | 109.4° | 109.4° |
| N5 | C6 | H1 | 109.5° | 109.5° |
| N3 | C13 | C14 | 119.1° | 119.7° |
| C13 | N3 | C2 | 132.9° | 120.0° |
| C13 | N3 | H5 | 113.6° | 120.0° |
| C13 | C14 | C15 | 117.9° | 119.1° |
| C13 | C14 | H12 | 121.0° | 120.5° |
| C14 | C15 | H13 | 120.0° | 120.7° |
| C15 | C14 | H12 | 121.1° | 120.4° |
| N3 | C2 | N2 | 115.3° | 120.0° |
| C2 | N3 | H5 | 113.6° | 120.1° |
| C2 | N2 | N1 | 119.5° | 122.4° |
| H16 | C18 | H18 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C18 | H17 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H1 | 109.5° | 109.5° |
| H3 | C6 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | C18 | C12 | 115.6° | 111.6° |
| O3 | S1 | C18 | O2 | 129.0° | 136.8° |
| O3 | S1 | C12 | C11 | 4.7° | 128.9° |
| O3 | S1 | C12 | O2 | 128.6° | 127.9° |
| O3 | S1 | C12 | C7 | 178.9° | 51.0° |
| O3 | S1 | C18 | H16 | 180.0° | 51.6° |
| O3 | S1 | C18 | H18 | 60.0° | 68.4° |
| O3 | S1 | C18 | H17 | 60.0° | 171.6° |
| C18 | S1 | C12 | C11 | 120.5° | 115.0° |
| C18 | S1 | C12 | O2 | 115.7° | 116.0° |
| C18 | S1 | C12 | C7 | 63.2° | 65.0° |
| S1 | C18 | H16 | H18 | 120.0° | 120.0° |
| S1 | C18 | H16 | H17 | 120.0° | 120.0° |
| S1 | C18 | H18 | H17 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | S1 | 176.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.5° | 0.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H9 | 179.6° | 180.0° |
| C11 | C12 | S1 | C7 | 176.4° | 180.0° |
| C11 | C12 | S1 | O2 | 123.8° | 1.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C11 | C12 | C7 | C8 | 2.5° | 0.0° |
| C11 | C12 | C7 | N4 | 177.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| S1 | C12 | C7 | C8 | 173.7° | 179.9° |
| S1 | C12 | C7 | N4 | 6.0° | 0.0° |
| C12 | S1 | C18 | H16 | 64.4° | 60.1° |
| C12 | S1 | C18 | H18 | 175.6° | 180.0° |
| C12 | S1 | C18 | H17 | 55.6° | 60.0° |
| S1 | C12 | C11 | H11 | 4.0° | 0.3° |
| O2 | S1 | C12 | C7 | 52.5° | 179.0° |
| O2 | S1 | C18 | H16 | 51.0° | 171.6° |
| O2 | S1 | C18 | H18 | 69.0° | 68.4° |
| O2 | S1 | C18 | H17 | 171.0° | 51.6° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.6° | 0.0° |
| C9 | C10 | C11 | H11 | 179.4° | 179.7° |
| C10 | C9 | C8 | H8 | 177.4° | 179.9° |
| C12 | C7 | C8 | C9 | 3.5° | 0.1° |
| C12 | C7 | C8 | N4 | 179.7° | 179.9° |
| C12 | C7 | N4 | C4 | 151.7° | 173.5° |
| C7 | C12 | C11 | H11 | 179.5° | 179.7° |
| C12 | C7 | N4 | H6 | 28.3° | 6.6° |
| C12 | C7 | C8 | H8 | 176.4° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | N4 | 176.8° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C8 | C7 | N4 | C4 | 28.6° | 6.4° |
| C8 | C7 | N4 | H6 | 151.4° | 173.5° |
| C7 | C8 | C9 | H9 | 177.5° | 180.0° |
| C7 | N4 | C4 | H6 | 180.0° | 179.9° |
| C7 | N4 | C4 | C3 | 0.0° | 97.2° |
| C7 | N4 | C4 | C1 | 175.6° | 82.8° |
| N4 | C7 | C8 | H8 | 3.2° | 0.1° |
| N4 | C4 | C3 | C1 | 175.8° | 180.0° |
| N4 | C4 | C3 | C2 | 170.2° | 180.0° |
| N4 | C4 | C1 | C5 | 13.0° | 0.3° |
| N4 | C4 | C1 | N1 | 172.5° | 180.0° |
| N4 | C4 | C3 | H4 | 9.8° | 0.0° |
| O1 | C5 | C1 | C4 | 2.7° | 7.1° |
| O1 | C5 | C1 | N5 | 177.7° | 179.9° |
| O1 | C5 | C1 | N1 | 172.1° | 172.6° |
| O1 | C5 | N5 | C6 | 5.8° | 0.1° |
| O1 | C5 | N5 | H7 | 174.2° | 180.0° |
| C16 | C17 | N6 | H15 | 180.0° | 179.7° |
| C17 | C16 | C15 | H14 | 180.0° | 179.7° |
| C16 | C17 | N6 | C13 | 0.1° | 0.1° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| N6 | C17 | C16 | C15 | 0.8° | 0.3° |
| C17 | N6 | C13 | N3 | 178.9° | 180.0° |
| C17 | N6 | C13 | C14 | 1.7° | 0.2° |
| N6 | C17 | C16 | H14 | 179.2° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C1 | C5 | 171.1° | 179.7° |
| C3 | C4 | C1 | N1 | 3.4° | 0.0° |
| C4 | C3 | C2 | N3 | 176.7° | 180.0° |
| C4 | C3 | C2 | N2 | 3.9° | 0.0° |
| C3 | C4 | N4 | H6 | 180.0° | 82.7° |
| C1 | C4 | C3 | C2 | 5.5° | 0.0° |
| C4 | C1 | C5 | N1 | 174.8° | 179.7° |
| C4 | C1 | C5 | N5 | 179.6° | 172.9° |
| C4 | C1 | N1 | N2 | 0.7° | 0.1° |
| C1 | C4 | C3 | H4 | 174.5° | 180.0° |
| C1 | C4 | N4 | H6 | 4.4° | 97.3° |
| C3 | C2 | N3 | C13 | 8.3° | 174.9° |
| C3 | C2 | N3 | N2 | 179.4° | 180.0° |
| C3 | C2 | N2 | N1 | 0.4° | 0.1° |
| C3 | C2 | N3 | H5 | 171.7° | 5.0° |
| C16 | C15 | C14 | C13 | 1.5° | 0.1° |
| C16 | C15 | C14 | H13 | 180.0° | 179.7° |
| C15 | C16 | C17 | H15 | 179.2° | 180.0° |
| C16 | C15 | C14 | H12 | 178.5° | 180.0° |
| N6 | C13 | N3 | C14 | 179.4° | 179.8° |
| N6 | C13 | C14 | C15 | 2.4° | 0.2° |
| N6 | C13 | N3 | C2 | 4.6° | 157.2° |
| C13 | N6 | C17 | H15 | 179.9° | 179.8° |
| N6 | C13 | N3 | H5 | 175.3° | 22.7° |
| N6 | C13 | C14 | H12 | 177.6° | 179.7° |
| C1 | C5 | N5 | C6 | 171.8° | 180.0° |
| C5 | C1 | N1 | N2 | 175.6° | 179.8° |
| C1 | C5 | N5 | H7 | 8.2° | 0.1° |
| N5 | C5 | C1 | N1 | 5.6° | 7.3° |
| C5 | N5 | C6 | H7 | 180.0° | 179.9° |
| C5 | N5 | C6 | H2 | 180.0° | 60.0° |
| C5 | N5 | C6 | H3 | 60.0° | 60.0° |
| C5 | N5 | C6 | H1 | 60.0° | 180.0° |
| C1 | N1 | N2 | C2 | 2.7° | 0.1° |
| N5 | C6 | H2 | H3 | 120.0° | 119.9° |
| N5 | C6 | H2 | H1 | 120.0° | 120.0° |
| N5 | C6 | H3 | H1 | 120.0° | 120.0° |
| N3 | C13 | C14 | C15 | 178.2° | 180.0° |
| C13 | N3 | C2 | H5 | 180.0° | 180.0° |
| C13 | N3 | C2 | N2 | 172.3° | 5.1° |
| N3 | C13 | C14 | H12 | 1.8° | 0.1° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C14 | C13 | N3 | C2 | 176.0° | 22.6° |
| C13 | C14 | C15 | H13 | 178.5° | 179.7° |
| C14 | C13 | N3 | H5 | 4.0° | 157.4° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| N3 | C2 | N2 | N1 | 179.0° | 179.9° |
| N3 | C2 | C3 | H4 | 3.3° | 0.0° |
| N2 | C2 | C3 | H4 | 176.1° | 180.0° |
| N2 | C2 | N3 | H5 | 7.7° | 175.0° |
| H16 | C18 | H18 | H17 | 120.0° | 120.0° |
| H15 | C17 | C16 | H14 | 0.8° | 0.3° |
| H14 | C16 | C15 | H13 | 0.0° | 0.4° |
| H13 | C15 | C14 | H12 | 1.5° | 0.4° |
| H11 | C11 | C10 | H10 | 0.6° | 0.3° |
| H7 | N5 | C6 | H2 | 0.0° | 120.0° |
| H7 | N5 | C6 | H3 | 120.0° | 120.0° |
| H7 | N5 | C6 | H1 | 120.0° | 0.0° |
| H2 | C6 | H3 | H1 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 2.6° | 0.1° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
