A1A5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| O1 | C8 | doub | 1.22Å | 1.25Å | |
| C9 | C8 | sing | 1.47Å | 1.56Å | |
| C9 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.34Å | 1.39Å | |
| C13 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| C14 | S1 | sing | 1.77Å | 1.78Å | |
| N4 | S1 | sing | 1.67Å | 1.71Å | |
| N4 | C7 | sing | 1.47Å | 1.52Å | |
| N2 | N1 | doub | 1.28Å | 1.21Å | |
| N2 | N3 | sing | 1.40Å | 1.38Å | |
| N1 | C5 | sing | 1.35Å | 1.41Å | |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C6 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C15 | sing | 1.35Å | 1.41Å | |
| C5 | S2 | sing | 1.76Å | 1.69Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| S2 | C2 | sing | 1.75Å | 1.79Å | Aromatic |
| C15 | C4 | sing | 1.43Å | 1.45Å | |
| C15 | O4 | doub | 1.22Å | 1.24Å | |
| C4 | C3 | sing | 1.45Å | 1.46Å | Aromatic |
| C3 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.2° | 120.9° |
| C11 | C10 | C9 | 119.0° | 120.3° |
| C11 | C10 | H9 | 120.5° | 119.9° |
| C10 | C11 | H10 | 119.9° | 119.5° |
| C11 | C12 | C13 | 119.4° | 119.6° |
| C11 | C12 | H11 | 120.3° | 120.2° |
| C12 | C11 | H10 | 119.9° | 119.6° |
| C10 | C9 | C8 | 130.0° | 130.0° |
| C10 | C9 | C14 | 122.6° | 117.5° |
| C9 | C10 | H9 | 120.5° | 119.8° |
| C12 | C13 | C14 | 121.7° | 119.7° |
| C13 | C12 | H11 | 120.3° | 120.3° |
| C12 | C13 | H12 | 119.1° | 120.1° |
| O1 | C8 | C9 | 119.3° | 121.0° |
| O1 | C8 | N4 | 127.2° | 121.0° |
| C8 | C9 | C14 | 107.4° | 112.5° |
| C9 | C8 | N4 | 113.5° | 118.0° |
| C9 | C14 | C13 | 117.2° | 122.0° |
| C9 | C14 | S1 | 113.1° | 103.8° |
| C8 | N4 | S1 | 112.7° | 105.9° |
| C8 | N4 | C7 | 127.7° | 127.1° |
| C13 | C14 | S1 | 129.7° | 134.2° |
| C14 | C13 | H12 | 119.1° | 120.1° |
| C14 | S1 | N4 | 93.2° | 99.9° |
| C14 | S1 | O3 | 110.2° | 107.5° |
| C14 | S1 | O2 | 112.5° | 107.5° |
| S1 | N4 | C7 | 119.5° | 127.0° |
| N4 | S1 | O3 | 110.9° | 107.5° |
| N4 | S1 | O2 | 106.2° | 107.5° |
| N4 | C7 | C6 | 111.9° | 109.4° |
| N4 | C7 | H8 | 108.9° | 109.4° |
| N4 | C7 | H7 | 108.9° | 109.5° |
| N1 | N2 | N3 | 123.0° | 121.5° |
| N2 | N1 | C5 | 121.8° | 122.1° |
| N2 | N3 | C6 | 120.1° | 120.1° |
| N2 | N3 | C15 | 121.9° | 119.8° |
| N1 | C5 | S2 | 130.4° | 130.5° |
| N1 | C5 | C4 | 119.2° | 119.9° |
| O3 | S1 | O2 | 120.3° | 124.3° |
| C7 | C6 | N3 | 110.0° | 109.4° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C7 | C6 | H5 | 109.3° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C6 | N3 | C15 | 117.9° | 120.1° |
| N3 | C6 | H6 | 109.3° | 109.4° |
| N3 | C6 | H5 | 109.4° | 109.5° |
| N3 | C15 | C4 | 113.7° | 118.6° |
| N3 | C15 | O4 | 120.7° | 120.7° |
| S2 | C5 | C4 | 110.3° | 109.6° |
| C5 | S2 | C2 | 95.0° | 92.1° |
| C5 | C4 | C15 | 120.3° | 118.1° |
| C5 | C4 | C3 | 113.5° | 112.2° |
| S2 | C2 | C3 | 106.9° | 111.3° |
| S2 | C2 | C1 | 122.1° | 124.4° |
| C4 | C15 | O4 | 125.6° | 120.8° |
| C15 | C4 | C3 | 126.2° | 129.7° |
| C4 | C3 | C2 | 114.3° | 114.7° |
| C4 | C3 | H4 | 122.9° | 122.6° |
| C3 | C2 | C1 | 131.0° | 124.3° |
| C2 | C3 | H4 | 122.9° | 122.7° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H8 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C11 | C10 | C9 | C8 | 179.2° | 179.9° |
| C11 | C10 | C9 | C14 | 0.1° | 0.2° |
| C10 | C11 | C12 | H11 | 179.6° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.7° | 0.3° |
| C12 | C11 | C10 | H9 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 179.3° | 180.0° |
| C10 | C9 | C8 | O1 | 2.3° | 0.3° |
| C10 | C9 | C8 | C14 | 179.3° | 179.7° |
| C10 | C9 | C8 | N4 | 179.3° | 179.7° |
| C10 | C9 | C14 | C13 | 0.4° | 0.3° |
| C10 | C9 | C14 | S1 | 179.3° | 179.7° |
| C9 | C10 | C11 | H10 | 179.9° | 180.0° |
| C12 | C13 | C14 | C9 | 0.7° | 0.0° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C12 | C13 | C14 | S1 | 179.4° | 180.0° |
| C13 | C12 | C11 | H10 | 179.6° | 179.7° |
| O1 | C8 | C9 | N4 | 178.4° | 180.0° |
| O1 | C8 | C9 | C14 | 178.4° | 180.0° |
| O1 | C8 | N4 | S1 | 178.4° | 180.0° |
| O1 | C8 | N4 | C7 | 1.9° | 0.0° |
| C8 | C9 | C14 | C13 | 179.0° | 180.0° |
| C8 | C9 | C14 | S1 | 0.1° | 0.0° |
| C9 | C8 | N4 | S1 | 0.1° | 0.0° |
| C9 | C8 | N4 | C7 | 176.3° | 180.0° |
| C8 | C9 | C10 | H9 | 0.8° | 0.0° |
| C14 | C9 | C8 | N4 | 0.0° | 0.0° |
| C9 | C14 | C13 | S1 | 178.7° | 180.0° |
| C9 | C14 | S1 | N4 | 0.2° | 0.0° |
| C9 | C14 | S1 | O3 | 113.5° | 112.0° |
| C9 | C14 | S1 | O2 | 109.2° | 112.0° |
| C14 | C9 | C10 | H9 | 179.9° | 179.7° |
| C9 | C14 | C13 | H12 | 179.3° | 179.7° |
| C8 | N4 | S1 | C14 | 0.2° | 0.0° |
| C8 | N4 | S1 | C7 | 176.8° | 179.9° |
| C8 | N4 | S1 | O3 | 112.9° | 112.0° |
| C8 | N4 | S1 | O2 | 114.8° | 112.0° |
| C8 | N4 | C7 | C6 | 77.3° | 85.0° |
| C8 | N4 | C7 | H8 | 162.4° | 35.0° |
| C8 | N4 | C7 | H7 | 43.1° | 155.0° |
| C13 | C14 | S1 | N4 | 178.9° | 180.0° |
| C13 | C14 | S1 | O3 | 65.2° | 68.0° |
| C13 | C14 | S1 | O2 | 72.1° | 68.0° |
| C14 | C13 | C12 | H11 | 179.3° | 180.0° |
| C14 | S1 | N4 | O3 | 113.1° | 112.0° |
| C14 | S1 | N4 | O2 | 114.6° | 112.0° |
| C14 | S1 | N4 | C7 | 176.6° | 180.0° |
| C14 | S1 | O3 | O2 | 133.5° | 126.6° |
| S1 | C14 | C13 | H12 | 0.6° | 0.3° |
| N4 | S1 | O3 | O2 | 124.7° | 126.7° |
| S1 | N4 | C7 | C6 | 106.5° | 95.0° |
| S1 | N4 | C7 | H8 | 13.9° | 145.0° |
| S1 | N4 | C7 | H7 | 133.2° | 25.0° |
| C7 | N4 | S1 | O3 | 70.3° | 68.0° |
| C7 | N4 | S1 | O2 | 62.0° | 68.0° |
| N4 | C7 | C6 | H8 | 120.4° | 120.0° |
| N4 | C7 | C6 | H7 | 120.4° | 120.0° |
| N4 | C7 | C6 | N3 | 62.8° | 180.0° |
| N4 | C7 | C6 | H6 | 177.1° | 60.0° |
| N4 | C7 | C6 | H5 | 57.3° | 60.0° |
| N4 | C7 | H8 | H7 | 118.9° | 120.0° |
| N1 | N2 | N3 | C6 | 178.5° | 180.0° |
| N1 | N2 | N3 | C15 | 1.0° | 0.1° |
| N2 | N1 | C5 | S2 | 180.0° | 180.0° |
| N2 | N1 | C5 | C4 | 1.5° | 0.1° |
| N3 | N2 | N1 | C5 | 0.8° | 0.1° |
| N2 | N3 | C6 | C7 | 103.0° | 90.0° |
| N2 | N3 | C6 | C15 | 177.7° | 179.9° |
| N2 | N3 | C15 | C4 | 1.8° | 0.1° |
| N2 | N3 | C15 | O4 | 176.7° | 180.0° |
| N2 | N3 | C6 | H6 | 136.9° | 150.0° |
| N2 | N3 | C6 | H5 | 17.0° | 30.0° |
| N1 | C5 | S2 | C4 | 178.6° | 179.9° |
| N1 | C5 | S2 | C2 | 179.9° | 179.9° |
| N1 | C5 | C4 | C15 | 0.5° | 0.1° |
| N1 | C5 | C4 | C3 | 180.0° | 180.0° |
| C7 | C6 | N3 | H6 | 120.1° | 120.0° |
| C7 | C6 | N3 | H5 | 120.1° | 120.0° |
| C7 | C6 | N3 | C15 | 74.6° | 90.1° |
| C7 | C6 | H6 | H5 | 119.8° | 120.0° |
| C6 | C7 | H8 | H7 | 118.9° | 120.1° |
| C6 | N3 | C15 | C4 | 179.4° | 180.0° |
| C6 | N3 | C15 | O4 | 0.9° | 0.1° |
| N3 | C6 | H6 | H5 | 119.8° | 120.0° |
| N3 | C6 | C7 | H8 | 57.6° | 60.0° |
| N3 | C6 | C7 | H7 | 176.8° | 60.0° |
| N3 | C15 | C4 | C5 | 1.0° | 0.1° |
| N3 | C15 | C4 | O4 | 178.4° | 179.9° |
| N3 | C15 | C4 | C3 | 178.4° | 180.0° |
| C15 | N3 | C6 | H6 | 45.4° | 29.9° |
| C15 | N3 | C6 | H5 | 165.3° | 149.9° |
| S2 | C5 | C4 | C15 | 179.2° | 180.0° |
| S2 | C5 | C4 | C3 | 1.2° | 0.1° |
| C5 | S2 | C2 | C3 | 1.1° | 0.0° |
| C5 | S2 | C2 | C1 | 179.4° | 180.0° |
| C4 | C5 | S2 | C2 | 1.3° | 0.1° |
| C5 | C4 | C15 | C3 | 179.5° | 179.9° |
| C5 | C4 | C15 | O4 | 177.3° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 179.6° | 179.9° |
| S2 | C2 | C3 | C4 | 0.6° | 0.0° |
| S2 | C2 | C3 | C1 | 179.4° | 180.0° |
| S2 | C2 | C3 | H4 | 179.4° | 180.0° |
| S2 | C2 | C1 | H3 | 0.0° | 90.0° |
| S2 | C2 | C1 | H2 | 120.0° | 30.0° |
| S2 | C2 | C1 | H1 | 120.0° | 150.0° |
| C15 | C4 | C3 | C2 | 179.9° | 180.0° |
| C15 | C4 | C3 | H4 | 0.1° | 0.0° |
| O4 | C15 | C4 | C3 | 3.2° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 179.3° | 90.0° |
| C3 | C2 | C1 | H2 | 59.3° | 150.0° |
| C3 | C2 | C1 | H1 | 60.6° | 30.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| H6 | C6 | C7 | H8 | 62.5° | 60.0° |
| H6 | C6 | C7 | H7 | 56.8° | 180.0° |
| H5 | C6 | C7 | H8 | 177.7° | 180.0° |
| H5 | C6 | C7 | H7 | 63.1° | 60.0° |
| H11 | C12 | C11 | H10 | 0.4° | 0.0° |
| H11 | C12 | C13 | H12 | 0.8° | 0.2° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H9 | C10 | C11 | H10 | 0.1° | 0.1° |
