A1J1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
| O | C | doub | 1.22Å | 1.21Å | |
| C1 | C | sing | 1.47Å | 1.48Å | |
| C1 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.28Å | |
| N | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.76Å | |
| S | C6 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 118.8° | 119.6° |
| C3 | C2 | C1 | 119.1° | 118.4° |
| C3 | C2 | H1 | 120.5° | 120.8° |
| C2 | C3 | H2 | 120.6° | 120.2° |
| C3 | C4 | N | 123.8° | 121.2° |
| C4 | C3 | H2 | 120.6° | 120.2° |
| C3 | C4 | H3 | 118.1° | 119.4° |
| C2 | C1 | C | 118.8° | 120.6° |
| C2 | C1 | C5 | 117.5° | 118.8° |
| C1 | C2 | H1 | 120.4° | 120.8° |
| C4 | N | C5 | 117.2° | 121.8° |
| N | C4 | H3 | 118.1° | 119.3° |
| O | C | C1 | 122.4° | 120.0° |
| O | C | O1 | 123.1° | 120.0° |
| C | C1 | C5 | 123.7° | 120.6° |
| C1 | C | O1 | 114.5° | 120.0° |
| C1 | C5 | N | 123.6° | 120.3° |
| C1 | C5 | S | 117.2° | 119.9° |
| C | O1 | H8 | 109.5° | 117.0° |
| N | C5 | S | 119.2° | 119.8° |
| C5 | S | C6 | 106.5° | 100.0° |
| S | C6 | C7 | 122.1° | 119.7° |
| S | C6 | C15 | 117.8° | 119.7° |
| C7 | C6 | C15 | 120.2° | 120.6° |
| C6 | C7 | C8 | 120.7° | 119.5° |
| C6 | C7 | H7 | 119.6° | 120.2° |
| C6 | C15 | C14 | 120.6° | 120.9° |
| C6 | C15 | H9 | 119.7° | 119.5° |
| C7 | C8 | C9 | 122.4° | 121.2° |
| C7 | C8 | C13 | 118.9° | 119.5° |
| C8 | C7 | H7 | 119.6° | 120.3° |
| C15 | C14 | C13 | 121.0° | 119.9° |
| C14 | C15 | H9 | 119.7° | 119.6° |
| C15 | C14 | H10 | 119.5° | 120.0° |
| C9 | C8 | C13 | 118.7° | 119.3° |
| C8 | C9 | C10 | 120.7° | 119.7° |
| C8 | C9 | H11 | 119.6° | 120.1° |
| C8 | C13 | C14 | 118.5° | 119.5° |
| C8 | C13 | C12 | 118.7° | 119.3° |
| C9 | C10 | C11 | 120.6° | 121.0° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C10 | C9 | H11 | 119.6° | 120.2° |
| C14 | C13 | C12 | 122.8° | 121.1° |
| C13 | C14 | H10 | 119.5° | 120.1° |
| C13 | C12 | C11 | 120.7° | 119.7° |
| C13 | C12 | H6 | 119.6° | 120.2° |
| C10 | C11 | C12 | 120.6° | 121.0° |
| C11 | C10 | H4 | 119.7° | 119.6° |
| C10 | C11 | H5 | 119.7° | 119.5° |
| C12 | C11 | H5 | 119.7° | 119.5° |
| C11 | C12 | H6 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 179.3° | 180.0° |
| C3 | C2 | C1 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | N | H3 | 180.0° | 180.0° |
| C3 | C4 | N | C5 | 0.4° | 0.3° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C2 | C1 | C | O | 118.6° | 179.8° |
| C2 | C1 | C | C5 | 179.5° | 179.7° |
| C2 | C1 | C | O1 | 61.5° | 0.3° |
| C2 | C1 | C5 | N | 0.2° | 0.6° |
| C2 | C1 | C5 | S | 177.8° | 179.8° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C4 | N | C5 | C1 | 0.5° | 0.6° |
| C4 | N | C5 | S | 177.4° | 179.7° |
| N | C4 | C3 | H2 | 180.0° | 179.9° |
| O | C | C1 | O1 | 179.8° | 179.9° |
| O | C | C1 | C5 | 60.9° | 0.0° |
| O | C | O1 | H8 | 0.0° | 0.0° |
| C | C1 | C5 | N | 179.7° | 179.7° |
| C | C1 | C5 | S | 1.7° | 0.1° |
| C | C1 | C2 | H1 | 0.7° | 0.0° |
| C1 | C | O1 | H8 | 179.8° | 180.0° |
| C5 | C1 | C | O1 | 118.9° | 180.0° |
| C1 | C5 | N | S | 177.9° | 179.7° |
| C1 | C5 | S | C6 | 109.1° | 174.8° |
| C5 | C1 | C2 | H1 | 179.8° | 179.7° |
| N | C5 | S | C6 | 72.8° | 4.9° |
| C5 | N | C4 | H3 | 179.6° | 179.7° |
| C5 | S | C6 | C7 | 39.0° | 94.9° |
| C5 | S | C6 | C15 | 142.6° | 84.9° |
| S | C6 | C7 | C15 | 178.4° | 179.7° |
| S | C6 | C7 | C8 | 177.8° | 179.7° |
| S | C6 | C15 | C14 | 178.4° | 179.8° |
| S | C6 | C7 | H7 | 2.1° | 0.3° |
| S | C6 | C15 | H9 | 1.6° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C15 | C14 | 0.1° | 0.1° |
| C6 | C7 | C8 | C9 | 178.1° | 180.0° |
| C6 | C7 | C8 | C13 | 0.8° | 0.0° |
| C7 | C6 | C15 | H9 | 180.0° | 180.0° |
| C15 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C15 | C14 | H9 | 180.0° | 179.9° |
| C6 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C6 | C7 | H7 | 179.5° | 180.0° |
| C6 | C15 | C14 | H10 | 179.7° | 180.0° |
| C7 | C8 | C9 | C13 | 178.9° | 180.0° |
| C7 | C8 | C9 | C10 | 179.0° | 180.0° |
| C7 | C8 | C13 | C14 | 0.5° | 0.0° |
| C7 | C8 | C13 | C12 | 179.4° | 180.0° |
| C7 | C8 | C9 | H11 | 1.0° | 0.0° |
| C15 | C14 | C13 | C8 | 0.0° | 0.1° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C9 | C8 | C13 | C14 | 178.4° | 179.9° |
| C9 | C8 | C13 | C12 | 0.5° | 0.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H4 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 1.9° | 0.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C13 | C14 | C12 | 178.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.6° | 0.1° |
| C8 | C13 | C12 | H6 | 179.4° | 180.0° |
| C13 | C8 | C7 | H7 | 179.3° | 180.0° |
| C8 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C8 | C9 | H11 | 179.9° | 179.9° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H5 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 178.4° | 179.9° |
| C14 | C13 | C12 | H6 | 1.6° | 0.1° |
| C13 | C14 | C15 | H9 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H10 | 1.1° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H6 | 179.9° | 179.9° |
| C11 | C10 | C9 | H11 | 179.7° | 179.9° |
| C12 | C11 | C10 | H4 | 179.7° | 179.9° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 0.0° | 0.0° |
| H4 | C10 | C11 | H5 | 0.3° | 0.0° |
| H4 | C10 | C9 | H11 | 0.3° | 0.1° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H9 | C15 | C14 | H10 | 0.3° | 0.1° |
