A1BQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.77Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N | C12 | sing | 1.47Å | 1.48Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 124.9° | 120.0° |
| O | C1 | C6 | 116.1° | 120.1° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 118.9° | 119.9° |
| C1 | C2 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H5 | 119.6° | 120.0° |
| C3 | C2 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C5 | C4 | H6 | 119.8° | 119.9° |
| C4 | C5 | H7 | 120.4° | 120.0° |
| C5 | C6 | C1 | 120.9° | 119.9° |
| C5 | C6 | S | 118.5° | 120.0° |
| C6 | C5 | H7 | 120.4° | 120.0° |
| C1 | C6 | S | 120.6° | 120.1° |
| C6 | S | O1 | 108.5° | 106.4° |
| C6 | S | O2 | 107.8° | 106.4° |
| C6 | S | N | 105.6° | 107.3° |
| O1 | S | O2 | 120.1° | 123.1° |
| O1 | S | N | 106.9° | 106.4° |
| O2 | S | N | 107.0° | 106.4° |
| S | N | C7 | 117.0° | 120.6° |
| S | N | C12 | 118.5° | 120.6° |
| N | C7 | C8 | 109.9° | 108.8° |
| C7 | N | C12 | 114.1° | 118.8° |
| N | C7 | H8 | 109.4° | 109.6° |
| N | C7 | H9 | 109.4° | 109.7° |
| C7 | C8 | C9 | 110.7° | 109.3° |
| C8 | C7 | H8 | 109.3° | 109.6° |
| C8 | C7 | H9 | 109.4° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H13 | 109.1° | 109.5° |
| C9 | C10 | C11 | 110.8° | 109.5° |
| C9 | C10 | C12 | 107.8° | 109.3° |
| C9 | C10 | H | 107.8° | 109.4° |
| C10 | C9 | H12 | 109.1° | 109.4° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| C10 | C11 | N1 | 116.2° | 120.0° |
| C10 | C11 | O3 | 121.0° | 119.9° |
| C11 | C10 | C12 | 114.4° | 109.6° |
| C11 | C10 | H | 108.0° | 109.5° |
| N1 | C11 | O3 | 122.8° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C10 | C12 | N | 108.9° | 108.8° |
| C12 | C10 | H | 107.8° | 109.5° |
| C10 | C12 | H17 | 109.6° | 109.6° |
| C10 | C12 | H16 | 109.6° | 109.6° |
| N | C12 | H17 | 109.6° | 109.6° |
| N | C12 | H16 | 109.6° | 109.7° |
| H14 | N1 | H15 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.6° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H17 | C12 | H16 | 109.5° | 109.6° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 10.7° | 0.1° |
| C | O | C1 | C6 | 171.0° | 179.7° |
| O | C | H3 | H1 | 120.0° | 120.1° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.3° | 179.6° |
| O | C1 | C2 | C3 | 177.3° | 180.0° |
| O | C1 | C6 | C5 | 178.7° | 179.7° |
| O | C1 | C6 | S | 1.6° | 0.4° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 59.9° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| O | C1 | C2 | H4 | 2.7° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.6° | 0.6° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | S | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 178.4° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.0° | 0.6° |
| C3 | C2 | C1 | C6 | 1.0° | 0.3° |
| C2 | C3 | C4 | H6 | 179.0° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H7 | 179.8° | 179.7° |
| C4 | C3 | C2 | H4 | 178.4° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C4 | C5 | C6 | S | 179.4° | 180.0° |
| C5 | C4 | C3 | H5 | 179.0° | 180.0° |
| C5 | C6 | C1 | S | 179.8° | 179.9° |
| C5 | C6 | S | O1 | 111.2° | 131.4° |
| C5 | C6 | S | O2 | 117.3° | 1.4° |
| C5 | C6 | S | N | 3.2° | 115.0° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C1 | C6 | S | O1 | 69.1° | 48.6° |
| C1 | C6 | S | O2 | 62.5° | 178.5° |
| C1 | C6 | S | N | 176.6° | 64.9° |
| C1 | C6 | C5 | H7 | 179.2° | 180.0° |
| C6 | C1 | C2 | H4 | 179.0° | 180.0° |
| C6 | S | O1 | O2 | 124.5° | 123.0° |
| C6 | S | O1 | N | 113.4° | 114.1° |
| C6 | S | O2 | N | 113.2° | 114.1° |
| C6 | S | N | C7 | 104.4° | 90.0° |
| C6 | S | N | C12 | 112.6° | 90.0° |
| S | C6 | C5 | H7 | 0.6° | 0.1° |
| O1 | S | O2 | N | 122.0° | 122.9° |
| O1 | S | N | C7 | 140.2° | 23.6° |
| O1 | S | N | C12 | 2.8° | 156.4° |
| O2 | S | N | C7 | 10.3° | 156.4° |
| O2 | S | N | C12 | 132.7° | 23.5° |
| S | N | C7 | C12 | 144.6° | 180.0° |
| S | N | C7 | C8 | 158.0° | 126.4° |
| S | N | C12 | C10 | 155.4° | 126.4° |
| S | N | C7 | H8 | 81.9° | 6.6° |
| S | N | C7 | H9 | 37.9° | 113.8° |
| S | N | C12 | H17 | 84.7° | 113.8° |
| S | N | C12 | H16 | 35.5° | 6.5° |
| N | C7 | C8 | H8 | 120.1° | 119.8° |
| N | C7 | C8 | H9 | 120.1° | 119.9° |
| N | C7 | C8 | C9 | 53.5° | 54.7° |
| C7 | N | C12 | C10 | 60.6° | 53.6° |
| N | C7 | H8 | H9 | 119.8° | 120.4° |
| N | C7 | C8 | H10 | 173.7° | 174.6° |
| N | C7 | C8 | H11 | 66.6° | 65.4° |
| C7 | N | C12 | H17 | 59.3° | 66.2° |
| C7 | N | C12 | H16 | 179.5° | 173.5° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 56.4° | 61.4° |
| C8 | C7 | N | C12 | 57.4° | 53.6° |
| C8 | C7 | H8 | H9 | 119.8° | 120.3° |
| C7 | C8 | H10 | H11 | 119.4° | 120.1° |
| C7 | C8 | C9 | H12 | 63.9° | 58.6° |
| C7 | C8 | C9 | H13 | 176.6° | 178.6° |
| C8 | C9 | C10 | H12 | 120.2° | 120.0° |
| C8 | C9 | C10 | H13 | 120.3° | 120.1° |
| C8 | C9 | C10 | C11 | 175.7° | 178.7° |
| C8 | C9 | C10 | C12 | 58.4° | 61.3° |
| C9 | C8 | C7 | H8 | 66.5° | 174.5° |
| C9 | C8 | C7 | H9 | 173.6° | 65.3° |
| C9 | C8 | H10 | H11 | 119.4° | 120.1° |
| C8 | C9 | C10 | H | 57.7° | 58.6° |
| C8 | C9 | H12 | H13 | 119.2° | 120.0° |
| C9 | C10 | C11 | C12 | 122.1° | 119.9° |
| C9 | C10 | C11 | H | 117.9° | 120.0° |
| C9 | C10 | C11 | N1 | 101.6° | 60.0° |
| C9 | C10 | C11 | O3 | 77.8° | 120.0° |
| C9 | C10 | C12 | H | 116.2° | 119.9° |
| C9 | C10 | C12 | N | 58.9° | 54.6° |
| C10 | C9 | C8 | H10 | 176.6° | 178.7° |
| C10 | C9 | C8 | H11 | 63.8° | 58.7° |
| C10 | C9 | H12 | H13 | 119.2° | 120.0° |
| C9 | C10 | C12 | H17 | 61.1° | 65.2° |
| C9 | C10 | C12 | H16 | 178.8° | 174.5° |
| C10 | C11 | N1 | O3 | 179.3° | 179.9° |
| C11 | C10 | C12 | H | 120.1° | 120.1° |
| C11 | C10 | C12 | N | 177.4° | 174.6° |
| C10 | C11 | N1 | H14 | 179.3° | 0.1° |
| C10 | C11 | N1 | H15 | 0.7° | 179.7° |
| C11 | C10 | C9 | H12 | 64.0° | 61.3° |
| C11 | C10 | C9 | H13 | 55.5° | 58.6° |
| C11 | C10 | C12 | H17 | 62.7° | 54.8° |
| C11 | C10 | C12 | H16 | 57.5° | 65.5° |
| N1 | C11 | C10 | C12 | 136.3° | 179.9° |
| C11 | N1 | H14 | H15 | 180.0° | 179.6° |
| N1 | C11 | C10 | H | 16.3° | 60.0° |
| O3 | C11 | C10 | C12 | 44.3° | 0.1° |
| O3 | C11 | N1 | H14 | 0.0° | 180.0° |
| O3 | C11 | N1 | H15 | 180.0° | 0.3° |
| O3 | C11 | C10 | H | 164.3° | 120.1° |
| C10 | C12 | N | H17 | 119.9° | 119.8° |
| C10 | C12 | N | H16 | 119.9° | 119.9° |
| C12 | C10 | C9 | H12 | 61.8° | 58.7° |
| C12 | C10 | C9 | H13 | 178.7° | 178.6° |
| C10 | C12 | H17 | H16 | 120.2° | 120.3° |
| C12 | N | C7 | H8 | 62.7° | 173.4° |
| C12 | N | C7 | H9 | 177.5° | 66.3° |
| N | C12 | C10 | H | 57.3° | 65.3° |
| N | C12 | H17 | H16 | 120.3° | 120.4° |
| H6 | C4 | C5 | H7 | 0.2° | 0.0° |
| H6 | C4 | C3 | H5 | 1.0° | 0.2° |
| H8 | C7 | C8 | H10 | 53.7° | 65.6° |
| H8 | C7 | C8 | H11 | 173.3° | 54.5° |
| H9 | C7 | C8 | H10 | 66.2° | 54.6° |
| H9 | C7 | C8 | H11 | 53.4° | 174.7° |
| H10 | C8 | C9 | H12 | 56.3° | 61.3° |
| H10 | C8 | C9 | H13 | 63.2° | 58.7° |
| H11 | C8 | C9 | H12 | 175.9° | 178.6° |
| H11 | C8 | C9 | H13 | 56.4° | 61.4° |
| H | C10 | C9 | H12 | 178.0° | 178.6° |
| H | C10 | C9 | H13 | 62.5° | 61.4° |
| H | C10 | C12 | H17 | 177.2° | 174.9° |
| H | C10 | C12 | H16 | 62.6° | 54.7° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.6° | 0.3° |
