A1C1L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | O01 | doub | 1.42Å | 1.47Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.35Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | S02 | sing | 1.76Å | 1.82Å | |
| N10 | S02 | sing | 1.66Å | 1.77Å | |
| C11 | N10 | sing | 1.47Å | 1.64Å | |
| C12 | C11 | sing | 1.54Å | 1.38Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| C14 | C13 | sing | 1.55Å | 1.59Å | |
| C04 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C14 | sing | 1.47Å | 1.33Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | O03 | 101.9° | 123.2° |
| O01 | S02 | C04 | 112.0° | 106.4° |
| O01 | S02 | N10 | 110.4° | 106.4° |
| O03 | S02 | C04 | 112.2° | 106.4° |
| O03 | S02 | N10 | 111.3° | 106.4° |
| C04 | C05 | C06 | 119.4° | 120.0° |
| C05 | C04 | S02 | 120.0° | 120.0° |
| C05 | C04 | C09 | 120.2° | 120.0° |
| C04 | C05 | H051 | 120.3° | 120.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C06 | C05 | H051 | 120.3° | 120.0° |
| C05 | C06 | H061 | 119.7° | 120.0° |
| C06 | C07 | C08 | 119.7° | 120.0° |
| C07 | C06 | H061 | 119.7° | 120.0° |
| C06 | C07 | H071 | 120.2° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | C04 | 120.1° | 120.0° |
| C09 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | H091 | 119.9° | 120.0° |
| C04 | S02 | N10 | 108.9° | 107.2° |
| S02 | C04 | C09 | 119.8° | 120.0° |
| S02 | N10 | C11 | 125.7° | 125.6° |
| S02 | N10 | C14 | 125.9° | 125.7° |
| N10 | C11 | C12 | 105.4° | 107.3° |
| C11 | N10 | C14 | 107.9° | 108.7° |
| N10 | C11 | H112 | 110.5° | 109.9° |
| N10 | C11 | H111 | 110.5° | 109.9° |
| C11 | C12 | C13 | 106.5° | 102.9° |
| C12 | C11 | H112 | 110.5° | 109.9° |
| C12 | C11 | H111 | 110.5° | 110.0° |
| C11 | C12 | H121 | 110.2° | 110.7° |
| C11 | C12 | H122 | 110.2° | 110.7° |
| C12 | C13 | C14 | 105.8° | 101.6° |
| C12 | C13 | H131 | 110.4° | 110.9° |
| C12 | C13 | H132 | 110.4° | 111.0° |
| C13 | C12 | H121 | 110.2° | 110.7° |
| C13 | C12 | H122 | 110.2° | 110.8° |
| C13 | C14 | N10 | 106.9° | 104.8° |
| C14 | C13 | H131 | 110.4° | 111.0° |
| C14 | C13 | H132 | 110.4° | 111.1° |
| C13 | C14 | H141 | 110.1° | 110.4° |
| C13 | C14 | H142 | 110.1° | 110.4° |
| C04 | C09 | H091 | 119.9° | 120.0° |
| N10 | C14 | H141 | 110.1° | 110.4° |
| N10 | C14 | H142 | 110.1° | 110.5° |
| H131 | C13 | H132 | 109.5° | 110.9° |
| H112 | C11 | H111 | 109.5° | 109.8° |
| H121 | C12 | H122 | 109.5° | 110.8° |
| H141 | C14 | H142 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | O03 | C04 | 120.0° | 123.0° |
| O01 | S02 | O03 | N10 | 117.6° | 122.9° |
| O01 | S02 | C04 | C05 | 19.6° | 23.8° |
| O01 | S02 | C04 | N10 | 122.4° | 113.5° |
| O01 | S02 | N10 | C11 | 2.1° | 23.5° |
| O01 | S02 | C04 | C09 | 161.2° | 156.5° |
| O01 | S02 | N10 | C14 | 172.7° | 156.4° |
| O03 | S02 | C04 | C05 | 133.5° | 156.8° |
| O03 | S02 | C04 | N10 | 123.7° | 113.5° |
| O03 | S02 | N10 | C11 | 114.4° | 156.5° |
| O03 | S02 | C04 | C09 | 47.3° | 23.5° |
| O03 | S02 | N10 | C14 | 75.0° | 23.5° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.7° | 0.0° |
| C05 | C04 | C09 | C08 | 0.5° | 0.6° |
| C05 | C04 | S02 | C09 | 179.2° | 179.7° |
| C05 | C04 | S02 | N10 | 102.8° | 89.7° |
| C04 | C05 | C06 | H061 | 179.2° | 179.9° |
| C05 | C04 | C09 | H091 | 179.5° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | S02 | 179.9° | 180.0° |
| C06 | C05 | C04 | C09 | 0.9° | 0.3° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.3° |
| C07 | C06 | C05 | H051 | 179.2° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 0.1° | 0.6° |
| C08 | C07 | C06 | H061 | 179.9° | 179.9° |
| C07 | C08 | C09 | H091 | 179.9° | 179.7° |
| C08 | C09 | C04 | S02 | 179.7° | 179.6° |
| C08 | C09 | C04 | H091 | 180.0° | 179.6° |
| C09 | C08 | C07 | H071 | 179.7° | 179.7° |
| C04 | S02 | N10 | C11 | 121.3° | 90.0° |
| C04 | S02 | N10 | C14 | 49.3° | 90.0° |
| S02 | C04 | C05 | H051 | 0.1° | 0.0° |
| S02 | C04 | C09 | H091 | 0.3° | 0.0° |
| S02 | N10 | C11 | C14 | 172.0° | 180.0° |
| S02 | N10 | C11 | C12 | 159.2° | 178.9° |
| S02 | N10 | C14 | C13 | 170.4° | 155.8° |
| N10 | S02 | C04 | C09 | 76.4° | 90.0° |
| S02 | N10 | C11 | H112 | 81.4° | 59.5° |
| S02 | N10 | C11 | H111 | 39.9° | 61.5° |
| S02 | N10 | C14 | H141 | 70.1° | 85.3° |
| S02 | N10 | C14 | H142 | 50.8° | 36.9° |
| N10 | C11 | C12 | H112 | 119.4° | 119.4° |
| N10 | C11 | C12 | H111 | 119.3° | 119.5° |
| N10 | C11 | C12 | C13 | 25.1° | 22.2° |
| C11 | N10 | C14 | C13 | 17.6° | 24.1° |
| N10 | C11 | H112 | H111 | 121.8° | 121.0° |
| N10 | C11 | C12 | H121 | 144.6° | 140.5° |
| N10 | C11 | C12 | H122 | 94.4° | 96.2° |
| C11 | N10 | C14 | H141 | 101.9° | 94.7° |
| C11 | N10 | C14 | H142 | 137.2° | 143.0° |
| C11 | C12 | C13 | H121 | 119.5° | 118.3° |
| C11 | C12 | C13 | H122 | 119.5° | 118.4° |
| C11 | C12 | C13 | C14 | 15.7° | 35.5° |
| C12 | C11 | N10 | C14 | 28.7° | 1.0° |
| C11 | C12 | C13 | H131 | 103.8° | 153.6° |
| C11 | C12 | C13 | H132 | 135.1° | 82.6° |
| C12 | C11 | H112 | H111 | 121.9° | 121.2° |
| C11 | C12 | H121 | H122 | 121.4° | 123.2° |
| C12 | C13 | C14 | H131 | 119.4° | 118.0° |
| C12 | C13 | C14 | H132 | 119.4° | 118.1° |
| C12 | C13 | C14 | N10 | 3.1° | 37.0° |
| C12 | C13 | H131 | H132 | 121.7° | 123.8° |
| C13 | C12 | C11 | H112 | 94.3° | 97.2° |
| C13 | C12 | C11 | H111 | 144.4° | 141.7° |
| C13 | C12 | H121 | H122 | 121.4° | 123.3° |
| C12 | C13 | C14 | H141 | 116.5° | 81.8° |
| C12 | C13 | C14 | H142 | 122.7° | 156.0° |
| C13 | C14 | N10 | H141 | 119.6° | 118.8° |
| C13 | C14 | N10 | H142 | 119.6° | 118.9° |
| C14 | C13 | H131 | H132 | 121.7° | 124.0° |
| C14 | C13 | C12 | H121 | 135.2° | 153.8° |
| C14 | C13 | C12 | H122 | 103.9° | 82.8° |
| C13 | C14 | H141 | H142 | 121.2° | 122.2° |
| C09 | C04 | C05 | H051 | 179.1° | 179.7° |
| C04 | C09 | C08 | H081 | 179.9° | 179.7° |
| N10 | C14 | C13 | H131 | 122.5° | 155.0° |
| N10 | C14 | C13 | H132 | 116.4° | 81.1° |
| C14 | N10 | C11 | H112 | 90.6° | 120.5° |
| C14 | N10 | C11 | H111 | 148.1° | 118.6° |
| N10 | C14 | H141 | H142 | 121.2° | 122.4° |
| H131 | C13 | C12 | H121 | 15.8° | 88.1° |
| H131 | C13 | C12 | H122 | 136.7° | 35.2° |
| H131 | C13 | C14 | H141 | 2.9° | 36.2° |
| H131 | C13 | C14 | H142 | 117.9° | 86.0° |
| H132 | C13 | C12 | H121 | 105.4° | 35.7° |
| H132 | C13 | C12 | H122 | 15.5° | 159.0° |
| H132 | C13 | C14 | H141 | 124.0° | 160.1° |
| H132 | C13 | C14 | H142 | 3.2° | 37.9° |
| H051 | C05 | C06 | H061 | 0.8° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
| H112 | C11 | C12 | H121 | 25.3° | 21.1° |
| H112 | C11 | C12 | H122 | 146.2° | 144.4° |
| H111 | C11 | C12 | H121 | 96.0° | 99.9° |
| H111 | C11 | C12 | H122 | 24.9° | 23.3° |
