21K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.74Å | |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C20 | N07 | sing | 1.47Å | 1.45Å | |
| C21 | C04 | sing | 1.53Å | 1.48Å | |
| C22 | S02 | sing | 1.81Å | 1.76Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| O01 | S02 | doub | 1.42Å | 1.45Å | |
| S02 | N03 | sing | 1.66Å | 1.64Å | |
| S02 | O24 | doub | 1.42Å | 1.44Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| C04 | C05 | sing | 1.53Å | 1.49Å | |
| C05 | C06 | sing | 1.53Å | 1.48Å | |
| C06 | N07 | sing | 1.47Å | 1.44Å | |
| N07 | C08 | sing | 1.35Å | 1.42Å | |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C08 | O19 | doub | 1.21Å | 1.23Å | |
| C09 | N10 | sing | 1.46Å | 1.42Å | |
| N10 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C13 | C12 | C11 | 119.3° | 119.9° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C13 | C12 | H121 | 120.3° | 120.0° |
| C13 | C14 | CL1 | 121.0° | 119.9° |
| C13 | C14 | C16 | 121.2° | 120.1° |
| C14 | C13 | H131 | 120.3° | 119.9° |
| C11 | C17 | C16 | 118.9° | 119.9° |
| C11 | C17 | CL2 | 121.0° | 120.0° |
| C17 | C11 | N10 | 119.3° | 120.1° |
| C17 | C11 | C12 | 121.1° | 119.9° |
| C16 | C17 | CL2 | 120.1° | 120.0° |
| C17 | C16 | C14 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C21 | C20 | N07 | 110.0° | 108.8° |
| C20 | C21 | C04 | 116.1° | 109.3° |
| C21 | C20 | H201 | 109.4° | 109.6° |
| C21 | C20 | H202 | 109.3° | 109.6° |
| C20 | C21 | H211 | 107.8° | 109.5° |
| C20 | C21 | H212 | 107.8° | 109.6° |
| C20 | N07 | C06 | 113.2° | 118.7° |
| C20 | N07 | C08 | 126.1° | 120.6° |
| N07 | C20 | H201 | 109.3° | 109.6° |
| N07 | C20 | H202 | 109.3° | 109.6° |
| C21 | C04 | N03 | 112.1° | 109.5° |
| C21 | C04 | C05 | 112.9° | 109.5° |
| C04 | C21 | H211 | 107.8° | 109.4° |
| C04 | C21 | H212 | 107.8° | 109.5° |
| C21 | C04 | H041 | 108.1° | 109.4° |
| S02 | C22 | C23 | 118.4° | 109.5° |
| C22 | S02 | O01 | 111.1° | 110.5° |
| C22 | S02 | N03 | 111.3° | 104.4° |
| C22 | S02 | O24 | 111.2° | 110.6° |
| S02 | C22 | H221 | 107.2° | 109.5° |
| S02 | C22 | H222 | 107.2° | 109.5° |
| C23 | C22 | H221 | 107.2° | 109.5° |
| C23 | C22 | H222 | 107.2° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.4° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H2 | 109.5° | 109.5° |
| O01 | S02 | N03 | 108.7° | 104.3° |
| O01 | S02 | O24 | 105.2° | 121.0° |
| N03 | S02 | O24 | 109.1° | 104.3° |
| S02 | N03 | C04 | 112.7° | 120.0° |
| S02 | N03 | H031 | 108.7° | 120.0° |
| N03 | C04 | C05 | 106.8° | 109.4° |
| C04 | N03 | H031 | 108.7° | 120.0° |
| N03 | C04 | H041 | 108.8° | 109.5° |
| C04 | C05 | C06 | 115.1° | 109.3° |
| C05 | C04 | H041 | 108.1° | 109.4° |
| C04 | C05 | H051 | 108.1° | 109.5° |
| C04 | C05 | H052 | 108.0° | 109.5° |
| C05 | C06 | N07 | 116.7° | 108.8° |
| C06 | C05 | H051 | 108.1° | 109.5° |
| C06 | C05 | H052 | 108.1° | 109.5° |
| C05 | C06 | H061 | 107.7° | 109.6° |
| C05 | C06 | H062 | 107.6° | 109.6° |
| C06 | N07 | C08 | 120.6° | 120.7° |
| N07 | C06 | H061 | 107.6° | 109.6° |
| N07 | C06 | H062 | 107.6° | 109.6° |
| N07 | C08 | C09 | 120.9° | 120.0° |
| N07 | C08 | O19 | 119.5° | 120.0° |
| C09 | C08 | O19 | 119.6° | 119.9° |
| C08 | C09 | N10 | 116.5° | 109.5° |
| C08 | C09 | H091 | 107.7° | 109.5° |
| C08 | C09 | H092 | 107.7° | 109.5° |
| C09 | N10 | C11 | 120.2° | 120.0° |
| N10 | C09 | H091 | 107.7° | 109.4° |
| N10 | C09 | H092 | 107.7° | 109.5° |
| C09 | N10 | H101 | 106.7° | 120.0° |
| N10 | C11 | C12 | 119.6° | 120.0° |
| C11 | N10 | H101 | 106.7° | 120.0° |
| C11 | C12 | H121 | 120.3° | 120.1° |
| CL1 | C14 | C16 | 117.7° | 119.9° |
| C14 | C16 | H161 | 120.0° | 120.0° |
| H201 | C20 | H202 | 109.5° | 109.7° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.7° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H2 | 109.5° | 109.5° |
| H232 | C23 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | C11 | C17 | 0.4° | 0.1° |
| C13 | C12 | C11 | N10 | 179.9° | 179.9° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C12 | C13 | C14 | CL1 | 179.7° | 180.0° |
| C12 | C13 | C14 | C16 | 0.8° | 0.0° |
| C13 | C14 | C16 | C17 | 0.5° | 0.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | CL1 | C16 | 179.5° | 180.0° |
| C14 | C13 | C12 | H121 | 179.3° | 179.9° |
| C13 | C14 | C16 | H161 | 179.5° | 180.0° |
| C11 | C17 | C16 | CL2 | 179.8° | 179.9° |
| C17 | C11 | N10 | C09 | 152.2° | 180.0° |
| C17 | C11 | N10 | C12 | 179.5° | 179.8° |
| C11 | C17 | C16 | C14 | 0.1° | 0.0° |
| C17 | C11 | N10 | H101 | 86.3° | 0.1° |
| C17 | C11 | C12 | H121 | 179.7° | 180.0° |
| C11 | C17 | C16 | H161 | 179.9° | 180.0° |
| C16 | C17 | C11 | N10 | 179.5° | 179.9° |
| C16 | C17 | C11 | C12 | 0.0° | 0.1° |
| C17 | C16 | C14 | CL1 | 180.0° | 180.0° |
| C17 | C16 | C14 | H161 | 180.0° | 180.0° |
| CL2 | C17 | C11 | N10 | 0.3° | 0.1° |
| CL2 | C17 | C11 | C12 | 179.8° | 180.0° |
| CL2 | C17 | C16 | C14 | 179.7° | 180.0° |
| CL2 | C17 | C16 | H161 | 0.3° | 0.0° |
| C21 | C20 | N07 | H201 | 120.1° | 119.8° |
| C21 | C20 | N07 | H202 | 120.1° | 119.8° |
| C20 | C21 | C04 | H211 | 121.0° | 119.9° |
| C20 | C21 | C04 | H212 | 121.0° | 120.0° |
| C20 | C21 | C04 | N03 | 164.4° | 178.7° |
| C20 | C21 | C04 | C05 | 43.7° | 61.3° |
| C21 | C20 | N07 | C06 | 54.1° | 53.6° |
| C21 | C20 | N07 | C08 | 126.5° | 126.4° |
| C21 | C20 | H201 | H202 | 119.7° | 120.3° |
| C20 | C21 | H211 | H212 | 117.0° | 120.2° |
| C20 | C21 | C04 | H041 | 75.7° | 58.6° |
| N07 | C20 | C21 | C04 | 52.9° | 54.6° |
| C20 | N07 | C06 | C05 | 49.5° | 53.6° |
| C20 | N07 | C06 | C08 | 179.5° | 179.9° |
| C20 | N07 | C08 | C09 | 178.9° | 180.0° |
| C20 | N07 | C08 | O19 | 0.2° | 0.0° |
| N07 | C20 | H201 | H202 | 119.8° | 120.3° |
| N07 | C20 | C21 | H211 | 68.1° | 65.3° |
| N07 | C20 | C21 | H212 | 173.8° | 174.6° |
| C20 | N07 | C06 | H061 | 170.5° | 173.4° |
| C20 | N07 | C06 | H062 | 71.6° | 66.2° |
| C21 | C04 | N03 | S02 | 104.2° | 145.0° |
| C21 | C04 | N03 | C05 | 124.1° | 120.1° |
| C21 | C04 | N03 | H041 | 119.5° | 120.0° |
| C21 | C04 | C05 | H041 | 119.5° | 120.0° |
| C21 | C04 | C05 | C06 | 35.5° | 61.3° |
| C04 | C21 | C20 | H201 | 67.2° | 65.2° |
| C04 | C21 | C20 | H202 | 172.9° | 174.4° |
| C04 | C21 | H211 | H212 | 117.0° | 120.0° |
| C21 | C04 | N03 | H031 | 16.3° | 35.0° |
| C21 | C04 | C05 | H051 | 85.3° | 58.6° |
| C21 | C04 | C05 | H052 | 156.4° | 178.7° |
| S02 | C22 | C23 | H221 | 121.3° | 120.0° |
| S02 | C22 | C23 | H222 | 121.3° | 120.0° |
| C22 | S02 | O01 | N03 | 122.8° | 111.7° |
| C22 | S02 | O01 | O24 | 120.4° | 131.5° |
| C22 | S02 | N03 | O24 | 123.2° | 116.1° |
| C22 | S02 | N03 | C04 | 76.1° | 65.1° |
| S02 | C22 | H221 | H222 | 116.0° | 120.0° |
| C22 | S02 | N03 | H031 | 163.4° | 115.0° |
| S02 | C22 | C23 | H231 | 180.0° | 60.0° |
| S02 | C22 | C23 | H232 | 60.0° | 180.0° |
| S02 | C22 | C23 | H2 | 60.0° | 60.0° |
| C23 | C22 | S02 | O01 | 178.2° | 68.4° |
| C23 | C22 | S02 | N03 | 60.5° | 179.9° |
| C23 | C22 | S02 | O24 | 61.4° | 68.4° |
| C23 | C22 | H221 | H222 | 115.9° | 120.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H2 | 120.0° | 120.0° |
| C22 | C23 | H232 | H2 | 119.9° | 120.0° |
| O01 | S02 | N03 | O24 | 114.2° | 127.9° |
| O01 | S02 | N03 | C04 | 46.6° | 178.9° |
| O01 | S02 | C22 | H221 | 56.9° | 171.6° |
| O01 | S02 | C22 | H222 | 60.5° | 51.6° |
| O01 | S02 | N03 | H031 | 74.0° | 1.0° |
| S02 | N03 | C04 | H031 | 120.5° | 179.9° |
| S02 | N03 | C04 | C05 | 131.6° | 95.0° |
| N03 | S02 | C22 | H221 | 178.2° | 60.1° |
| N03 | S02 | C22 | H222 | 60.7° | 59.9° |
| S02 | N03 | C04 | H041 | 15.3° | 25.0° |
| O24 | S02 | N03 | C04 | 160.7° | 51.0° |
| O24 | S02 | C22 | H221 | 59.8° | 51.6° |
| O24 | S02 | C22 | H222 | 177.3° | 171.6° |
| O24 | S02 | N03 | H031 | 40.2° | 128.9° |
| N03 | C04 | C05 | H041 | 116.9° | 120.0° |
| N03 | C04 | C05 | C06 | 159.2° | 178.6° |
| N03 | C04 | C21 | H211 | 43.4° | 61.4° |
| N03 | C04 | C21 | H212 | 74.7° | 58.7° |
| N03 | C04 | C05 | H051 | 38.3° | 61.4° |
| N03 | C04 | C05 | H052 | 80.0° | 58.6° |
| C04 | C05 | C06 | H051 | 120.8° | 120.0° |
| C04 | C05 | C06 | H052 | 120.8° | 120.0° |
| C04 | C05 | C06 | N07 | 39.6° | 54.6° |
| C05 | C04 | C21 | H211 | 77.2° | 58.6° |
| C05 | C04 | C21 | H212 | 164.7° | 178.7° |
| C05 | C04 | N03 | H031 | 107.8° | 85.1° |
| C04 | C05 | H051 | H052 | 117.4° | 120.1° |
| C04 | C05 | C06 | H061 | 160.6° | 174.4° |
| C04 | C05 | C06 | H062 | 81.5° | 65.2° |
| C05 | C06 | N07 | H061 | 121.1° | 119.8° |
| C05 | C06 | N07 | H062 | 121.0° | 119.8° |
| C05 | C06 | N07 | C08 | 131.1° | 126.4° |
| C06 | C05 | C04 | H041 | 84.0° | 58.6° |
| C06 | C05 | H051 | H052 | 117.5° | 120.1° |
| C05 | C06 | H061 | H062 | 116.7° | 120.4° |
| C06 | N07 | C08 | C09 | 1.7° | 0.0° |
| C06 | N07 | C08 | O19 | 179.6° | 179.9° |
| C06 | N07 | C20 | H201 | 66.0° | 66.2° |
| C06 | N07 | C20 | H202 | 174.2° | 173.4° |
| N07 | C06 | C05 | H051 | 81.3° | 65.3° |
| N07 | C06 | C05 | H052 | 160.4° | 174.6° |
| N07 | C06 | H061 | H062 | 116.7° | 120.3° |
| N07 | C08 | C09 | O19 | 178.7° | 180.0° |
| N07 | C08 | C09 | N10 | 176.4° | 180.0° |
| C08 | N07 | C20 | H201 | 113.4° | 113.8° |
| C08 | N07 | C20 | H202 | 6.4° | 6.5° |
| C08 | N07 | C06 | H061 | 10.0° | 6.5° |
| C08 | N07 | C06 | H062 | 107.9° | 113.8° |
| N07 | C08 | C09 | H091 | 55.4° | 60.0° |
| N07 | C08 | C09 | H092 | 62.6° | 60.0° |
| C08 | C09 | N10 | H091 | 121.0° | 120.0° |
| C08 | C09 | N10 | H092 | 121.0° | 120.0° |
| C08 | C09 | N10 | C11 | 57.7° | 180.0° |
| C08 | C09 | H091 | H092 | 116.8° | 120.0° |
| C08 | C09 | N10 | H101 | 179.2° | 0.0° |
| O19 | C08 | C09 | N10 | 2.4° | 0.0° |
| O19 | C08 | C09 | H091 | 123.4° | 120.0° |
| O19 | C08 | C09 | H092 | 118.7° | 120.0° |
| C09 | N10 | C11 | H101 | 121.5° | 179.9° |
| C09 | N10 | C11 | C12 | 28.3° | 0.2° |
| N10 | C09 | H091 | H092 | 116.8° | 120.0° |
| C11 | N10 | C09 | H091 | 63.3° | 60.1° |
| C11 | N10 | C09 | H092 | 178.7° | 60.0° |
| N10 | C11 | C12 | H121 | 0.2° | 0.2° |
| C11 | C12 | C13 | H131 | 179.3° | 179.7° |
| C12 | C11 | N10 | H101 | 93.2° | 179.9° |
| CL1 | C14 | C13 | H131 | 0.3° | 0.3° |
| CL1 | C14 | C16 | H161 | 0.0° | 0.0° |
| C16 | C14 | C13 | H131 | 179.2° | 179.7° |
| H131 | C13 | C12 | H121 | 0.7° | 0.4° |
| H201 | C20 | C21 | H211 | 171.8° | 174.9° |
| H201 | C20 | C21 | H212 | 53.7° | 54.8° |
| H202 | C20 | C21 | H211 | 52.0° | 54.5° |
| H202 | C20 | C21 | H212 | 66.1° | 65.6° |
| H211 | C21 | C04 | H041 | 163.3° | 178.6° |
| H212 | C21 | C04 | H041 | 45.2° | 61.4° |
| H221 | C22 | C23 | H231 | 58.7° | 60.0° |
| H221 | C22 | C23 | H232 | 178.7° | 60.0° |
| H221 | C22 | C23 | H2 | 61.3° | 180.0° |
| H222 | C22 | C23 | H231 | 58.7° | 180.0° |
| H222 | C22 | C23 | H232 | 61.3° | 60.0° |
| H222 | C22 | C23 | H2 | 178.7° | 60.0° |
| H031 | N03 | C04 | H041 | 135.8° | 154.9° |
| H041 | C04 | C05 | H051 | 155.2° | 178.6° |
| H041 | C04 | C05 | H052 | 36.9° | 61.4° |
| H051 | C05 | C06 | H061 | 39.8° | 54.5° |
| H051 | C05 | C06 | H062 | 157.7° | 174.9° |
| H052 | C05 | C06 | H061 | 78.6° | 65.6° |
| H052 | C05 | C06 | H062 | 39.3° | 54.8° |
| H091 | C09 | N10 | H101 | 58.2° | 120.0° |
| H092 | C09 | N10 | H101 | 59.8° | 120.0° |
| H231 | C23 | H232 | H2 | 120.0° | 120.0° |
