A1JNR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.51Å | 1.52Å | |
| O6 | C6 | sing | 1.43Å | 1.40Å | |
| O6 | C7 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| C5 | O5 | doub | 1.21Å | 1.22Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| O1 | S1 | doub | 1.42Å | 1.41Å | |
| O4 | C4 | doub | 1.21Å | 1.19Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N1 | S1 | sing | 1.66Å | 1.61Å | |
| S1 | O2 | doub | 1.42Å | 1.41Å | |
| S1 | O3 | sing | 1.52Å | 1.54Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | H2 | 120.0° | 120.0° |
| C11 | C12 | H16 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C10 | C11 | H2 | 120.0° | 120.0° |
| C12 | C13 | C8 | 120.3° | 120.0° |
| C13 | C12 | H16 | 119.9° | 120.0° |
| C12 | C13 | H17 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | H1 | 119.8° | 120.0° |
| C10 | C9 | H15 | 119.9° | 120.0° |
| C13 | C8 | C9 | 119.1° | 120.0° |
| C13 | C8 | C6 | 119.2° | 120.0° |
| C8 | C13 | H17 | 119.9° | 120.0° |
| C9 | C8 | C6 | 121.7° | 120.0° |
| C8 | C9 | H15 | 119.9° | 120.0° |
| C8 | C6 | O6 | 115.6° | 109.5° |
| C8 | C6 | C5 | 113.1° | 109.4° |
| C8 | C6 | H6 | 103.9° | 109.5° |
| C6 | O6 | C7 | 111.7° | 114.0° |
| O6 | C6 | C5 | 113.7° | 109.5° |
| O6 | C6 | H6 | 105.0° | 109.5° |
| O6 | C7 | H3 | 109.5° | 109.5° |
| O6 | C7 | H4 | 109.5° | 109.4° |
| O6 | C7 | H5 | 109.4° | 109.5° |
| C6 | C5 | N2 | 121.3° | 120.0° |
| C6 | C5 | O5 | 114.7° | 120.0° |
| C5 | C6 | H6 | 103.8° | 109.5° |
| N2 | C5 | O5 | 123.9° | 120.0° |
| C5 | N2 | C3 | 117.3° | 120.0° |
| C5 | N2 | H7 | 121.3° | 120.0° |
| N2 | C3 | C4 | 114.3° | 109.5° |
| N2 | C3 | C2 | 111.3° | 109.4° |
| C3 | N2 | H7 | 121.4° | 120.0° |
| N2 | C3 | H8 | 108.1° | 109.5° |
| C4 | C3 | C2 | 108.5° | 109.4° |
| C3 | C4 | O4 | 120.7° | 120.0° |
| C4 | C3 | H8 | 107.2° | 109.5° |
| C3 | C4 | H9 | 119.7° | 120.0° |
| C3 | C2 | N1 | 114.2° | 109.4° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C2 | C3 | H8 | 107.1° | 109.5° |
| C3 | C2 | H10 | 107.3° | 109.5° |
| O1 | S1 | N1 | 106.5° | 106.4° |
| O1 | S1 | O2 | 119.7° | 123.2° |
| O1 | S1 | O3 | 111.8° | 106.4° |
| O4 | C4 | H9 | 119.7° | 119.9° |
| N1 | C2 | C1 | 109.0° | 109.5° |
| C2 | N1 | S1 | 119.1° | 120.0° |
| N1 | C2 | H10 | 108.2° | 109.5° |
| C2 | N1 | H14 | 107.0° | 120.0° |
| C1 | C2 | H10 | 107.7° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| N1 | S1 | O2 | 105.7° | 106.4° |
| N1 | S1 | O3 | 105.9° | 107.3° |
| S1 | N1 | H14 | 107.0° | 120.0° |
| O2 | S1 | O3 | 106.3° | 106.4° |
| S1 | O3 | H18 | 109.5° | 114.1° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C12 | C13 | C8 | 0.4° | 0.3° |
| C12 | C11 | C10 | H1 | 179.7° | 179.7° |
| C11 | C12 | C13 | H17 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C11 | C10 | C9 | H15 | 179.9° | 179.7° |
| C10 | C11 | C12 | H16 | 179.8° | 179.9° |
| C12 | C13 | C8 | H17 | 180.0° | 179.7° |
| C12 | C13 | C8 | C9 | 0.9° | 0.6° |
| C12 | C13 | C8 | C6 | 178.6° | 180.0° |
| C13 | C12 | C11 | H2 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.7° | 0.6° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C6 | 178.4° | 180.0° |
| C9 | C10 | C11 | H2 | 179.7° | 180.0° |
| C13 | C8 | C9 | C6 | 177.7° | 179.4° |
| C13 | C8 | C6 | O6 | 110.7° | 35.6° |
| C13 | C8 | C6 | C5 | 115.7° | 84.4° |
| C13 | C8 | C6 | H6 | 3.8° | 155.6° |
| C13 | C8 | C9 | H15 | 179.3° | 179.4° |
| C8 | C13 | C12 | H16 | 179.6° | 179.7° |
| C9 | C8 | C6 | O6 | 71.6° | 145.0° |
| C9 | C8 | C6 | C5 | 62.0° | 95.0° |
| C8 | C9 | C10 | H1 | 179.9° | 180.0° |
| C9 | C8 | C6 | H6 | 173.9° | 25.0° |
| C9 | C8 | C13 | H17 | 179.1° | 179.8° |
| C8 | C6 | O6 | C5 | 133.3° | 120.0° |
| C8 | C6 | O6 | H6 | 113.9° | 120.0° |
| C8 | C6 | O6 | C7 | 147.0° | 90.0° |
| C8 | C6 | C5 | H6 | 112.0° | 120.0° |
| C8 | C6 | C5 | N2 | 69.8° | 65.1° |
| C8 | C6 | C5 | O5 | 109.1° | 115.0° |
| C6 | C8 | C9 | H15 | 1.6° | 0.0° |
| C6 | C8 | C13 | H17 | 1.4° | 0.3° |
| O6 | C6 | C5 | H6 | 113.6° | 120.0° |
| O6 | C6 | C5 | N2 | 64.7° | 175.0° |
| O6 | C6 | C5 | O5 | 116.4° | 5.0° |
| C6 | O6 | C7 | H3 | 180.0° | 60.0° |
| C6 | O6 | C7 | H4 | 60.0° | 180.0° |
| C6 | O6 | C7 | H5 | 60.0° | 60.0° |
| C7 | O6 | C6 | C5 | 79.8° | 150.0° |
| O6 | C7 | H3 | H4 | 120.0° | 120.0° |
| O6 | C7 | H3 | H5 | 120.0° | 120.0° |
| O6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | O6 | C6 | H6 | 33.1° | 30.0° |
| C6 | C5 | N2 | O5 | 178.8° | 179.9° |
| C6 | C5 | N2 | C3 | 177.6° | 180.0° |
| C6 | C5 | N2 | H7 | 2.4° | 0.1° |
| C5 | N2 | C3 | H7 | 180.0° | 179.9° |
| C5 | N2 | C3 | C4 | 173.2° | 85.1° |
| C5 | N2 | C3 | C2 | 63.5° | 155.0° |
| N2 | C5 | C6 | H6 | 178.2° | 54.9° |
| C5 | N2 | C3 | H8 | 53.9° | 35.0° |
| O5 | C5 | N2 | C3 | 1.2° | 0.1° |
| O5 | C5 | C6 | H6 | 2.8° | 125.0° |
| O5 | C5 | N2 | H7 | 178.8° | 180.0° |
| N2 | C3 | C4 | C2 | 124.9° | 119.9° |
| N2 | C3 | C4 | H8 | 119.8° | 120.0° |
| N2 | C3 | C2 | H8 | 118.0° | 120.0° |
| N2 | C3 | C4 | O4 | 50.5° | 0.1° |
| N2 | C3 | C2 | N1 | 71.2° | 180.0° |
| N2 | C3 | C2 | C1 | 165.7° | 60.1° |
| N2 | C3 | C4 | H9 | 129.5° | 180.0° |
| N2 | C3 | C2 | H10 | 48.6° | 60.0° |
| C4 | C3 | C2 | H8 | 115.4° | 120.0° |
| C3 | C4 | O4 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 55.4° | 60.1° |
| C4 | C3 | C2 | C1 | 67.7° | 180.0° |
| C4 | C3 | N2 | H7 | 6.9° | 95.0° |
| C4 | C3 | C2 | H10 | 175.2° | 60.0° |
| C2 | C3 | C4 | O4 | 74.4° | 120.0° |
| C3 | C2 | N1 | C1 | 123.9° | 120.0° |
| C3 | C2 | N1 | H10 | 119.4° | 120.0° |
| C3 | C2 | C1 | H10 | 116.8° | 120.0° |
| C3 | C2 | N1 | S1 | 145.8° | 145.0° |
| C2 | C3 | N2 | H7 | 116.5° | 25.0° |
| C2 | C3 | C4 | H9 | 105.7° | 60.0° |
| C3 | C2 | C1 | H11 | 180.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 180.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | N1 | H14 | 24.5° | 34.9° |
| O1 | S1 | N1 | C2 | 59.5° | 178.5° |
| O1 | S1 | N1 | O2 | 128.3° | 132.9° |
| O1 | S1 | N1 | O3 | 119.2° | 113.5° |
| O1 | S1 | O2 | O3 | 127.7° | 122.9° |
| O1 | S1 | N1 | H14 | 61.9° | 1.5° |
| O1 | S1 | O3 | H18 | 132.2° | 66.5° |
| O4 | C4 | C3 | H8 | 170.3° | 120.0° |
| N1 | C2 | C1 | H10 | 117.1° | 120.0° |
| C2 | N1 | S1 | H14 | 121.4° | 180.0° |
| C2 | N1 | S1 | O2 | 172.3° | 48.6° |
| C2 | N1 | S1 | O3 | 59.7° | 65.0° |
| N1 | C2 | C3 | H8 | 170.8° | 60.0° |
| N1 | C2 | C1 | H11 | 53.9° | 180.0° |
| N1 | C2 | C1 | H12 | 66.1° | 60.0° |
| N1 | C2 | C1 | H13 | 173.9° | 60.0° |
| C1 | C2 | N1 | S1 | 90.3° | 95.0° |
| C1 | C2 | C3 | H8 | 47.6° | 60.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | N1 | H14 | 148.3° | 85.0° |
| N1 | S1 | O2 | O3 | 112.3° | 114.2° |
| S1 | N1 | C2 | H10 | 26.5° | 25.0° |
| N1 | S1 | O3 | H18 | 112.1° | 180.0° |
| O2 | S1 | N1 | H14 | 66.4° | 131.5° |
| O2 | S1 | O3 | H18 | 0.0° | 66.4° |
| O3 | S1 | N1 | H14 | 178.9° | 115.0° |
| H1 | C10 | C11 | H2 | 0.3° | 0.4° |
| H1 | C10 | C9 | H15 | 0.1° | 0.0° |
| H2 | C11 | C12 | H16 | 0.2° | 0.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | N2 | C3 | H8 | 126.1° | 145.0° |
| H8 | C3 | C4 | H9 | 9.7° | 60.0° |
| H8 | C3 | C2 | H10 | 69.4° | 180.0° |
| H10 | C2 | C1 | H11 | 63.2° | 60.0° |
| H10 | C2 | C1 | H12 | 176.8° | 60.0° |
| H10 | C2 | C1 | H13 | 56.8° | 180.0° |
| H10 | C2 | N1 | H14 | 94.9° | 155.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H16 | C12 | C13 | H17 | 0.4° | 0.0° |
