A1EEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | S02 | doub | 1.42Å | 1.45Å | |
| N11 | S02 | sing | 1.66Å | 1.68Å | |
| N11 | C12 | sing | 1.35Å | 1.41Å | |
| C10 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| S02 | C04 | sing | 1.76Å | 1.79Å | |
| S02 | O03 | doub | 1.42Å | 1.47Å | |
| C09 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N14 | C12 | sing | 1.35Å | 1.42Å | |
| N14 | C15 | sing | 1.47Å | 1.43Å | |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| C07 | CL08 | sing | 1.74Å | 1.77Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | S02 | N11 | 99.4° | 106.4° |
| O01 | S02 | C04 | 109.9° | 106.4° |
| O01 | S02 | O03 | 104.2° | 123.2° |
| S02 | N11 | C12 | 115.2° | 120.0° |
| N11 | S02 | C04 | 101.0° | 107.2° |
| N11 | S02 | O03 | 124.6° | 106.4° |
| S02 | N11 | H111 | 122.4° | 119.9° |
| N11 | C12 | N14 | 118.7° | 120.0° |
| N11 | C12 | O13 | 118.8° | 120.0° |
| C12 | N11 | H111 | 122.4° | 120.0° |
| C09 | C10 | C04 | 119.1° | 120.1° |
| C10 | C09 | C07 | 119.4° | 120.0° |
| C09 | C10 | H101 | 120.4° | 120.0° |
| C10 | C09 | H091 | 120.3° | 120.0° |
| C10 | C04 | S02 | 115.5° | 120.0° |
| C10 | C04 | C05 | 122.2° | 120.0° |
| C04 | C10 | H101 | 120.4° | 120.0° |
| C04 | S02 | O03 | 116.2° | 106.4° |
| S02 | C04 | C05 | 122.1° | 120.0° |
| C09 | C07 | CL08 | 117.3° | 120.0° |
| C09 | C07 | C06 | 121.7° | 120.0° |
| C07 | C09 | H091 | 120.3° | 120.0° |
| C04 | C05 | C06 | 118.4° | 120.0° |
| C04 | C05 | H051 | 120.8° | 120.0° |
| C12 | N14 | C15 | 113.1° | 120.1° |
| N14 | C12 | O13 | 122.4° | 119.9° |
| C12 | N14 | H141 | 123.5° | 120.0° |
| N14 | C15 | C16 | 109.8° | 109.5° |
| N14 | C15 | H152 | 109.4° | 109.5° |
| N14 | C15 | H151 | 109.4° | 109.4° |
| C15 | N14 | H141 | 123.5° | 119.9° |
| CL08 | C07 | C06 | 121.0° | 120.0° |
| C07 | C06 | C05 | 118.9° | 120.0° |
| C07 | C06 | H061 | 120.6° | 120.0° |
| C06 | C05 | H051 | 120.8° | 120.0° |
| C05 | C06 | H061 | 120.5° | 120.0° |
| C15 | C16 | C17 | 99.7° | 109.4° |
| C16 | C15 | H152 | 109.4° | 109.5° |
| C16 | C15 | H151 | 109.4° | 109.5° |
| C15 | C16 | H162 | 111.9° | 109.5° |
| C15 | C16 | H161 | 111.8° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.4° |
| C17 | C16 | H162 | 111.8° | 109.4° |
| C17 | C16 | H161 | 111.9° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.5° |
| H173 | C17 | H171 | 109.5° | 109.4° |
| H172 | C17 | H171 | 109.4° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | S02 | N11 | C04 | 112.5° | 113.5° |
| O01 | S02 | N11 | O03 | 114.6° | 132.9° |
| O01 | S02 | N11 | C12 | 177.4° | 48.5° |
| O01 | S02 | C04 | C10 | 69.3° | 156.5° |
| O01 | S02 | C04 | O03 | 117.8° | 132.9° |
| O01 | S02 | C04 | C05 | 115.3° | 23.5° |
| O01 | S02 | N11 | H111 | 2.6° | 131.5° |
| S02 | N11 | C12 | H111 | 180.0° | 180.0° |
| N11 | S02 | C04 | C10 | 35.1° | 90.0° |
| N11 | S02 | C04 | O03 | 137.8° | 113.6° |
| N11 | S02 | C04 | C05 | 140.3° | 90.0° |
| S02 | N11 | C12 | N14 | 177.1° | 180.0° |
| S02 | N11 | C12 | O13 | 3.0° | 0.0° |
| C12 | N11 | S02 | C04 | 64.9° | 65.0° |
| C12 | N11 | S02 | O03 | 68.0° | 178.5° |
| N11 | C12 | N14 | O13 | 179.9° | 180.0° |
| N11 | C12 | N14 | C15 | 179.1° | 180.0° |
| N11 | C12 | N14 | H141 | 0.9° | 0.0° |
| C09 | C10 | C04 | H101 | 180.0° | 179.8° |
| C09 | C10 | C04 | S02 | 178.8° | 179.9° |
| C10 | C09 | C07 | H091 | 180.0° | 179.9° |
| C09 | C10 | C04 | C05 | 5.8° | 0.0° |
| C10 | C09 | C07 | CL08 | 178.5° | 179.9° |
| C10 | C09 | C07 | C06 | 0.1° | 0.0° |
| C10 | C04 | S02 | C05 | 175.4° | 180.0° |
| C10 | C04 | S02 | O03 | 172.9° | 23.6° |
| C04 | C10 | C09 | C07 | 2.8° | 0.1° |
| C10 | C04 | C05 | C06 | 6.0° | 0.1° |
| C10 | C04 | C05 | H051 | 174.0° | 179.9° |
| C04 | C10 | C09 | H091 | 177.2° | 180.0° |
| S02 | C04 | C05 | C06 | 178.9° | 180.0° |
| S02 | C04 | C10 | H101 | 1.2° | 0.3° |
| S02 | C04 | C05 | H051 | 1.1° | 0.1° |
| C04 | S02 | N11 | H111 | 115.1° | 115.0° |
| O03 | S02 | C04 | C05 | 2.5° | 156.4° |
| O03 | S02 | N11 | H111 | 112.0° | 1.5° |
| C09 | C07 | CL08 | C06 | 178.6° | 179.9° |
| C09 | C07 | C06 | C05 | 0.3° | 0.1° |
| C07 | C09 | C10 | H101 | 177.2° | 179.7° |
| C09 | C07 | C06 | H061 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 3.1° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C10 | H101 | 174.1° | 179.7° |
| C04 | C05 | C06 | H061 | 176.8° | 180.0° |
| C12 | N14 | C15 | H141 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 82.6° | 180.0° |
| C12 | N14 | C15 | H152 | 37.4° | 60.0° |
| C12 | N14 | C15 | H151 | 157.3° | 59.9° |
| N14 | C12 | N11 | H111 | 2.9° | 0.0° |
| C15 | N14 | C12 | O13 | 0.8° | 0.0° |
| N14 | C15 | C16 | H152 | 120.1° | 120.0° |
| N14 | C15 | C16 | H151 | 120.0° | 120.0° |
| N14 | C15 | C16 | C17 | 130.8° | 180.0° |
| N14 | C15 | H152 | H151 | 119.9° | 120.0° |
| N14 | C15 | C16 | H162 | 12.4° | 60.1° |
| N14 | C15 | C16 | H161 | 110.8° | 60.0° |
| O13 | C12 | N11 | H111 | 177.0° | 180.0° |
| O13 | C12 | N14 | H141 | 179.2° | 180.0° |
| CL08 | C07 | C06 | C05 | 178.2° | 180.0° |
| CL08 | C07 | C06 | H061 | 1.8° | 0.1° |
| CL08 | C07 | C09 | H091 | 1.6° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | H051 | 176.9° | 180.0° |
| C06 | C07 | C09 | H091 | 179.9° | 179.9° |
| C15 | C16 | C17 | H162 | 118.4° | 120.0° |
| C15 | C16 | C17 | H161 | 118.4° | 120.0° |
| C16 | C15 | H152 | H151 | 119.9° | 120.0° |
| C15 | C16 | C17 | H173 | 180.0° | 180.0° |
| C15 | C16 | C17 | H172 | 60.0° | 60.0° |
| C15 | C16 | C17 | H171 | 60.0° | 60.0° |
| C15 | C16 | H162 | H161 | 124.6° | 120.1° |
| C16 | C15 | N14 | H141 | 97.4° | 0.0° |
| C17 | C16 | C15 | H152 | 109.1° | 60.0° |
| C17 | C16 | C15 | H151 | 10.8° | 60.0° |
| C16 | C17 | H173 | H172 | 120.0° | 120.0° |
| C16 | C17 | H173 | H171 | 120.0° | 119.9° |
| C16 | C17 | H172 | H171 | 120.0° | 120.0° |
| C17 | C16 | H162 | H161 | 124.6° | 120.0° |
| H101 | C10 | C09 | H091 | 2.8° | 0.2° |
| H152 | C15 | C16 | H162 | 132.5° | 59.9° |
| H152 | C15 | C16 | H161 | 9.3° | 180.0° |
| H152 | C15 | N14 | H141 | 142.6° | 120.0° |
| H151 | C15 | C16 | H162 | 107.6° | 180.0° |
| H151 | C15 | C16 | H161 | 129.2° | 60.0° |
| H151 | C15 | N14 | H141 | 22.6° | 120.0° |
| H173 | C17 | H172 | H171 | 120.0° | 120.0° |
| H173 | C17 | C16 | H162 | 61.6° | 60.0° |
| H173 | C17 | C16 | H161 | 61.6° | 60.0° |
| H172 | C17 | C16 | H162 | 178.4° | 180.0° |
| H172 | C17 | C16 | H161 | 58.4° | 60.0° |
| H171 | C17 | C16 | H162 | 58.4° | 60.0° |
| H171 | C17 | C16 | H161 | 178.4° | 180.0° |
| H051 | C05 | C06 | H061 | 3.2° | 0.1° |
