4A1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.31Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C1 | sing | 1.47Å | 1.47Å | |
| C7 | O1 | sing | 1.35Å | 1.23Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| O3 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| S1 | C8 | sing | 1.81Å | 1.74Å | |
| C8 | C01 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C1 | 113.3° | 120.0° |
| O2 | C7 | O1 | 123.9° | 120.0° |
| C5 | C6 | C1 | 121.5° | 119.9° |
| C6 | C5 | C4 | 118.8° | 120.3° |
| C6 | C5 | H10 | 120.6° | 119.8° |
| C5 | C6 | H11 | 119.3° | 120.0° |
| C6 | C1 | C7 | 121.4° | 120.2° |
| C6 | C1 | C2 | 119.2° | 119.6° |
| C1 | C6 | H11 | 119.2° | 120.0° |
| C1 | C7 | O1 | 122.8° | 119.9° |
| C7 | C1 | C2 | 119.4° | 120.2° |
| C7 | O1 | H7 | 109.5° | 117.0° |
| C5 | C4 | C3 | 121.0° | 120.4° |
| C5 | C4 | H9 | 119.5° | 119.8° |
| C4 | C5 | H10 | 120.6° | 119.8° |
| C1 | C2 | C3 | 118.9° | 119.7° |
| C1 | C2 | N1 | 116.2° | 120.2° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H8 | 119.7° | 120.0° |
| C3 | C4 | H9 | 119.5° | 119.7° |
| C3 | C2 | N1 | 124.9° | 120.1° |
| C2 | C3 | H8 | 119.7° | 120.0° |
| C2 | N1 | S1 | 129.5° | 120.0° |
| C2 | N1 | H6 | 104.2° | 120.0° |
| N1 | S1 | O3 | 103.3° | 104.3° |
| N1 | S1 | O4 | 105.2° | 104.3° |
| N1 | S1 | C8 | 104.6° | 104.5° |
| S1 | N1 | H6 | 104.3° | 120.0° |
| O3 | S1 | O4 | 122.2° | 121.0° |
| O3 | S1 | C8 | 111.2° | 110.6° |
| O4 | S1 | C8 | 108.5° | 110.5° |
| S1 | C8 | C01 | 110.8° | 109.5° |
| S1 | C8 | H12 | 109.2° | 109.4° |
| S1 | C8 | H13 | 109.1° | 109.5° |
| C8 | C01 | C02 | 108.4° | 109.5° |
| C8 | C01 | H1 | 109.8° | 109.5° |
| C8 | C01 | H2 | 109.8° | 109.5° |
| C01 | C8 | H12 | 109.1° | 109.5° |
| C01 | C8 | H13 | 109.1° | 109.5° |
| C02 | C01 | H1 | 109.7° | 109.5° |
| C02 | C01 | H2 | 109.7° | 109.5° |
| C01 | C02 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.5° | 109.5° |
| C01 | C02 | H5 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H3 | C02 | H4 | 109.5° | 109.5° |
| H3 | C02 | H5 | 109.4° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C1 | C6 | 22.3° | 179.8° |
| O2 | C7 | C1 | O1 | 178.7° | 179.9° |
| O2 | C7 | C1 | C2 | 158.7° | 0.0° |
| O2 | C7 | O1 | H7 | 0.0° | 0.1° |
| C5 | C6 | C1 | H11 | 180.0° | 179.9° |
| C5 | C6 | C1 | C7 | 179.2° | 179.7° |
| C6 | C5 | C4 | H10 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C4 | H9 | 179.6° | 180.0° |
| C6 | C1 | C7 | C2 | 179.0° | 179.7° |
| C6 | C1 | C7 | O1 | 156.5° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | N1 | 179.2° | 180.0° |
| C1 | C6 | C5 | H10 | 179.7° | 180.0° |
| C7 | C1 | C2 | C3 | 179.4° | 179.7° |
| C7 | C1 | C2 | N1 | 1.8° | 0.3° |
| C1 | C7 | O1 | H7 | 178.6° | 180.0° |
| C7 | C1 | C6 | H11 | 0.8° | 0.3° |
| O1 | C7 | C1 | C2 | 22.6° | 180.0° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H8 | 179.8° | 179.9° |
| C4 | C5 | C6 | H11 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | N1 | 178.7° | 180.0° |
| C1 | C2 | N1 | S1 | 150.0° | 144.3° |
| C1 | C2 | N1 | H6 | 27.3° | 35.6° |
| C1 | C2 | C3 | H8 | 179.8° | 180.0° |
| C2 | C1 | C6 | H11 | 179.9° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 178.9° | 180.0° |
| C3 | C4 | C5 | H10 | 179.6° | 180.0° |
| C3 | C2 | N1 | S1 | 31.3° | 35.7° |
| C3 | C2 | N1 | H6 | 153.9° | 144.4° |
| C2 | C3 | C4 | H9 | 179.8° | 180.0° |
| C2 | N1 | S1 | H6 | 122.6° | 180.0° |
| C2 | N1 | S1 | O3 | 45.7° | 176.1° |
| C2 | N1 | S1 | O4 | 174.9° | 56.1° |
| C2 | N1 | S1 | C8 | 70.8° | 60.0° |
| N1 | C2 | C3 | H8 | 1.1° | 0.0° |
| N1 | S1 | O3 | O4 | 117.9° | 116.7° |
| N1 | S1 | O3 | C8 | 111.7° | 111.8° |
| N1 | S1 | O4 | C8 | 111.5° | 111.8° |
| N1 | S1 | C8 | C01 | 107.7° | 180.0° |
| N1 | S1 | C8 | H12 | 12.6° | 60.0° |
| N1 | S1 | C8 | H13 | 132.2° | 60.0° |
| O3 | S1 | O4 | C8 | 131.5° | 131.5° |
| O3 | S1 | C8 | C01 | 141.5° | 68.3° |
| O3 | S1 | N1 | H6 | 76.9° | 3.9° |
| O3 | S1 | C8 | H12 | 98.3° | 51.6° |
| O3 | S1 | C8 | H13 | 21.3° | 171.6° |
| O4 | S1 | C8 | C01 | 4.3° | 68.4° |
| O4 | S1 | N1 | H6 | 52.3° | 123.9° |
| O4 | S1 | C8 | H12 | 124.5° | 171.7° |
| O4 | S1 | C8 | H13 | 115.9° | 51.7° |
| S1 | C8 | C01 | H12 | 120.2° | 120.0° |
| S1 | C8 | C01 | H13 | 120.2° | 120.0° |
| S1 | C8 | C01 | C02 | 170.3° | 180.0° |
| S1 | C8 | C01 | H1 | 50.5° | 60.0° |
| S1 | C8 | C01 | H2 | 69.9° | 60.0° |
| C8 | S1 | N1 | H6 | 166.6° | 120.0° |
| S1 | C8 | H12 | H13 | 119.4° | 120.0° |
| C8 | C01 | C02 | H1 | 119.8° | 120.0° |
| C8 | C01 | C02 | H2 | 119.9° | 120.0° |
| C8 | C01 | H1 | H2 | 120.5° | 120.0° |
| C8 | C01 | C02 | H3 | 180.0° | 60.0° |
| C8 | C01 | C02 | H4 | 60.0° | 60.0° |
| C8 | C01 | C02 | H5 | 60.0° | 180.0° |
| C01 | C8 | H12 | H13 | 119.4° | 120.0° |
| C02 | C01 | H1 | H2 | 120.5° | 120.0° |
| C01 | C02 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | H3 | H5 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | C8 | H12 | 69.5° | 60.1° |
| C02 | C01 | C8 | H13 | 50.1° | 60.0° |
| H1 | C01 | C02 | H3 | 60.1° | 60.0° |
| H1 | C01 | C02 | H4 | 179.8° | 180.0° |
| H1 | C01 | C02 | H5 | 59.8° | 60.0° |
| H1 | C01 | C8 | H12 | 170.7° | 180.0° |
| H1 | C01 | C8 | H13 | 69.7° | 60.0° |
| H2 | C01 | C02 | H3 | 60.2° | 180.0° |
| H2 | C01 | C02 | H4 | 59.8° | 60.0° |
| H2 | C01 | C02 | H5 | 179.9° | 60.0° |
| H2 | C01 | C8 | H12 | 50.3° | 60.0° |
| H2 | C01 | C8 | H13 | 169.9° | 180.0° |
| H3 | C02 | H4 | H5 | 120.0° | 120.0° |
| H8 | C3 | C4 | H9 | 0.2° | 0.0° |
| H9 | C4 | C5 | H10 | 0.4° | 0.0° |
| H10 | C5 | C6 | H11 | 0.2° | 0.0° |
