1LJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.76Å | |
| O8 | S7 | doub | 1.42Å | 1.42Å | |
| S7 | O9 | doub | 1.42Å | 1.42Å | |
| S7 | C10 | sing | 1.76Å | 1.76Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N16 | sing | 1.40Å | 1.40Å | |
| N16 | C17 | sing | 1.35Å | 1.35Å | |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C17 | N19 | sing | 1.35Å | 1.35Å | |
| N19 | C20 | sing | 1.46Å | 1.46Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | N25 | doub | 1.32Å | 1.32Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | N27 | sing | 1.39Å | 1.39Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å | |
| N27 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H2 | 120.0° | 120.0° |
| C6 | C1 | H8 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | H8 | 119.9° | 120.0° |
| C1 | C2 | H9 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H1 | 120.0° | 120.0° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H9 | 120.1° | 120.0° |
| C2 | C3 | H10 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | S7 | 119.8° | 120.0° |
| C4 | C5 | H1 | 120.0° | 120.0° |
| C3 | C4 | S7 | 120.2° | 120.0° |
| C4 | C3 | H10 | 120.0° | 120.0° |
| C4 | S7 | O8 | 106.0° | 106.4° |
| C4 | S7 | O9 | 106.9° | 106.4° |
| C4 | S7 | C10 | 107.2° | 107.3° |
| O8 | S7 | O9 | 123.3° | 123.1° |
| O8 | S7 | C10 | 107.1° | 106.4° |
| O9 | S7 | C10 | 105.4° | 106.4° |
| S7 | C10 | C11 | 120.6° | 119.9° |
| S7 | C10 | C15 | 119.4° | 119.9° |
| C11 | C10 | C15 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C10 | C15 | C14 | 120.0° | 120.1° |
| C10 | C15 | H3 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.5° | 119.9° |
| C14 | C15 | H3 | 120.0° | 120.0° |
| C15 | C14 | H13 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.2° | 119.8° |
| C12 | C13 | N16 | 123.1° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C14 | C13 | N16 | 117.8° | 120.1° |
| C13 | C14 | H13 | 119.8° | 120.0° |
| C13 | N16 | C17 | 125.7° | 120.0° |
| C13 | N16 | H14 | 117.2° | 120.0° |
| N16 | C17 | O18 | 123.0° | 120.0° |
| N16 | C17 | N19 | 117.7° | 120.0° |
| C17 | N16 | H14 | 117.1° | 120.0° |
| O18 | C17 | N19 | 119.3° | 120.0° |
| C17 | N19 | C20 | 121.0° | 120.0° |
| C17 | N19 | H15 | 119.5° | 120.0° |
| N19 | C20 | C21 | 106.5° | 109.5° |
| N19 | C20 | H4 | 110.2° | 109.4° |
| N19 | C20 | H5 | 110.2° | 109.5° |
| C20 | N19 | H15 | 119.5° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.3° |
| C20 | C21 | C26 | 120.8° | 120.3° |
| C21 | C20 | H4 | 110.2° | 109.5° |
| C21 | C20 | H5 | 110.2° | 109.4° |
| C22 | C21 | C26 | 119.3° | 119.3° |
| C21 | C22 | C23 | 118.8° | 118.5° |
| C21 | C22 | H6 | 120.6° | 120.8° |
| C21 | C26 | N25 | 120.6° | 120.8° |
| C21 | C26 | H7 | 119.7° | 119.6° |
| C22 | C23 | C24 | 118.8° | 119.1° |
| C23 | C22 | H6 | 120.6° | 120.8° |
| C22 | C23 | H16 | 120.6° | 120.4° |
| C26 | N25 | C24 | 121.9° | 121.6° |
| N25 | C26 | H7 | 119.7° | 119.5° |
| C23 | C24 | N25 | 120.6° | 120.6° |
| C23 | C24 | N27 | 119.7° | 119.7° |
| C24 | C23 | H16 | 120.6° | 120.4° |
| N25 | C24 | N27 | 119.7° | 119.7° |
| C24 | N27 | H17 | 109.5° | 120.0° |
| C24 | N27 | H18 | 109.5° | 120.0° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H17 | N27 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H9 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H9 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H10 | 179.8° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C6 | C5 | C4 | S7 | 179.9° | 180.0° |
| C5 | C6 | C1 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | H10 | 180.0° | 179.4° |
| C2 | C3 | C4 | S7 | 180.0° | 179.7° |
| C3 | C2 | C1 | H8 | 179.8° | 179.7° |
| C5 | C4 | C3 | S7 | 179.9° | 179.7° |
| C5 | C4 | S7 | O8 | 3.3° | 156.4° |
| C5 | C4 | S7 | O9 | 129.8° | 23.6° |
| C5 | C4 | S7 | C10 | 117.5° | 90.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H10 | 179.9° | 180.0° |
| C3 | C4 | S7 | O8 | 176.6° | 23.3° |
| C3 | C4 | S7 | O9 | 50.2° | 156.1° |
| C3 | C4 | S7 | C10 | 62.4° | 90.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H9 | 179.9° | 179.7° |
| C4 | S7 | O8 | O9 | 123.4° | 122.9° |
| C4 | S7 | O8 | C10 | 114.2° | 114.1° |
| C4 | S7 | O9 | C10 | 113.9° | 114.1° |
| C4 | S7 | C10 | C11 | 89.2° | 90.0° |
| C4 | S7 | C10 | C15 | 90.7° | 90.3° |
| S7 | C4 | C5 | H1 | 0.1° | 0.0° |
| S7 | C4 | C3 | H10 | 0.0° | 0.3° |
| O8 | S7 | O9 | C10 | 123.2° | 123.0° |
| O8 | S7 | C10 | C11 | 24.2° | 23.6° |
| O8 | S7 | C10 | C15 | 155.9° | 156.2° |
| O9 | S7 | C10 | C11 | 157.1° | 156.5° |
| O9 | S7 | C10 | C15 | 22.9° | 23.3° |
| S7 | C10 | C11 | C15 | 180.0° | 179.8° |
| S7 | C10 | C11 | C12 | 179.8° | 179.8° |
| S7 | C10 | C15 | C14 | 180.0° | 179.8° |
| S7 | C10 | C15 | H3 | 0.0° | 0.3° |
| S7 | C10 | C11 | H11 | 0.2° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C15 | H3 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C15 | C14 | H3 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C15 | C14 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | N16 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | N16 | 179.9° | 180.0° |
| C12 | C13 | C14 | N16 | 180.0° | 180.0° |
| C12 | C13 | N16 | C17 | 35.1° | 33.3° |
| C13 | C12 | C11 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C12 | C13 | N16 | H14 | 144.9° | 146.8° |
| C14 | C13 | N16 | C17 | 144.9° | 146.7° |
| C13 | C14 | C15 | H3 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C14 | C13 | N16 | H14 | 35.1° | 33.2° |
| C13 | N16 | C17 | H14 | 180.0° | 180.0° |
| C13 | N16 | C17 | O18 | 1.5° | 5.3° |
| C13 | N16 | C17 | N19 | 178.6° | 174.7° |
| N16 | C13 | C12 | H12 | 0.3° | 0.0° |
| N16 | C13 | C14 | H13 | 0.1° | 0.0° |
| N16 | C17 | O18 | N19 | 179.8° | 180.0° |
| N16 | C17 | N19 | C20 | 179.1° | 180.0° |
| N16 | C17 | N19 | H15 | 0.9° | 0.1° |
| O18 | C17 | N19 | C20 | 1.1° | 0.1° |
| O18 | C17 | N16 | H14 | 178.4° | 174.6° |
| O18 | C17 | N19 | H15 | 178.9° | 180.0° |
| C17 | N19 | C20 | H15 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 116.7° | 180.0° |
| C17 | N19 | C20 | H4 | 123.8° | 60.0° |
| C17 | N19 | C20 | H5 | 2.8° | 60.0° |
| N19 | C17 | N16 | H14 | 1.4° | 5.3° |
| N19 | C20 | C21 | H4 | 119.5° | 120.0° |
| N19 | C20 | C21 | H5 | 119.5° | 120.0° |
| N19 | C20 | C21 | C22 | 30.4° | 90.0° |
| N19 | C20 | C21 | C26 | 149.2° | 90.2° |
| N19 | C20 | H4 | H5 | 121.4° | 120.0° |
| C20 | C21 | C22 | C26 | 179.6° | 179.8° |
| C20 | C21 | C22 | C23 | 179.8° | 180.0° |
| C20 | C21 | C26 | N25 | 179.9° | 180.0° |
| C21 | C20 | H4 | H5 | 121.3° | 120.0° |
| C20 | C21 | C22 | H6 | 0.2° | 0.1° |
| C20 | C21 | C26 | H7 | 0.1° | 0.0° |
| C21 | C20 | N19 | H15 | 63.3° | 0.1° |
| C21 | C22 | C23 | H6 | 180.0° | 179.9° |
| C22 | C21 | C26 | N25 | 0.3° | 0.2° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C22 | C21 | C20 | H4 | 89.1° | 150.1° |
| C22 | C21 | C20 | H5 | 149.9° | 30.0° |
| C22 | C21 | C26 | H7 | 179.7° | 179.8° |
| C21 | C22 | C23 | H16 | 179.9° | 180.0° |
| C26 | C21 | C22 | C23 | 0.2° | 0.2° |
| C21 | C26 | N25 | H7 | 180.0° | 180.0° |
| C21 | C26 | N25 | C24 | 0.2° | 0.1° |
| C26 | C21 | C20 | H4 | 91.3° | 29.7° |
| C26 | C21 | C20 | H5 | 29.7° | 149.8° |
| C26 | C21 | C22 | H6 | 179.8° | 179.7° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C22 | C23 | C24 | N25 | 0.0° | 0.4° |
| C22 | C23 | C24 | N27 | 179.9° | 180.0° |
| C26 | N25 | C24 | C23 | 0.1° | 0.4° |
| C26 | N25 | C24 | N27 | 180.0° | 179.9° |
| C23 | C24 | N25 | N27 | 179.9° | 179.7° |
| C24 | C23 | C22 | H6 | 179.9° | 180.0° |
| C23 | C24 | N27 | H17 | 180.0° | 0.0° |
| C23 | C24 | N27 | H18 | 60.0° | 180.0° |
| C24 | N25 | C26 | H7 | 179.7° | 179.9° |
| N25 | C24 | C23 | H16 | 180.0° | 179.7° |
| N25 | C24 | N27 | H17 | 0.0° | 179.7° |
| N25 | C24 | N27 | H18 | 120.0° | 0.3° |
| N27 | C24 | C23 | H16 | 0.1° | 0.0° |
| C24 | N27 | H17 | H18 | 120.0° | 180.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.1° |
| H2 | C6 | C1 | H8 | 0.1° | 0.0° |
| H3 | C15 | C14 | H13 | 0.1° | 0.0° |
| H4 | C20 | N19 | H15 | 56.3° | 120.1° |
| H5 | C20 | N19 | H15 | 177.2° | 119.9° |
| H6 | C22 | C23 | H16 | 0.1° | 0.1° |
| H8 | C1 | C2 | H9 | 0.2° | 0.0° |
| H9 | C2 | C3 | H10 | 0.2° | 0.3° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
