21R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C15 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL2 | sing | 1.74Å | 1.73Å | |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.46Å | |
| C22 | N07 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C24 | S02 | sing | 1.81Å | 1.77Å | |
| C24 | C25 | sing | 1.53Å | 1.47Å | |
| O01 | S02 | doub | 1.42Å | 1.47Å | |
| S02 | N03 | sing | 1.66Å | 1.68Å | |
| S02 | O26 | doub | 1.42Å | 1.43Å | |
| N03 | C04 | sing | 1.46Å | 1.43Å | |
| C04 | C05 | sing | 1.53Å | 1.49Å | |
| C04 | C23 | sing | 1.53Å | 1.50Å | |
| C05 | C06 | sing | 1.53Å | 1.48Å | |
| C06 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C08 | sing | 1.35Å | 1.45Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C08 | O21 | doub | 1.21Å | 1.23Å | |
| C09 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C11 | sing | 1.40Å | 1.46Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C12 | 119.9° | 120.1° |
| C15 | C13 | CL1 | 120.3° | 120.0° |
| C13 | C15 | C17 | 119.9° | 120.1° |
| C13 | C15 | CL2 | 120.9° | 120.0° |
| C12 | C13 | CL1 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.5° | 119.9° |
| C13 | C12 | H121 | 119.7° | 120.1° |
| C17 | C15 | CL2 | 119.2° | 119.9° |
| C15 | C17 | C18 | 120.7° | 120.1° |
| C15 | C17 | H171 | 119.6° | 120.0° |
| C17 | C18 | C11 | 119.8° | 120.0° |
| C17 | C18 | C19 | 117.9° | 120.0° |
| C18 | C17 | H171 | 119.6° | 119.9° |
| C20 | C19 | C18 | 117.3° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C20 | C19 | H191 | 107.5° | 109.4° |
| C20 | C19 | H192 | 107.5° | 109.5° |
| N07 | C22 | C23 | 109.6° | 108.8° |
| C22 | N07 | C06 | 111.5° | 118.7° |
| C22 | N07 | C08 | 127.0° | 120.6° |
| N07 | C22 | H221 | 109.5° | 109.6° |
| N07 | C22 | H222 | 109.4° | 109.6° |
| C22 | C23 | C04 | 111.5° | 109.3° |
| C23 | C22 | H221 | 109.4° | 109.6° |
| C23 | C22 | H222 | 109.4° | 109.5° |
| C22 | C23 | H231 | 108.9° | 109.4° |
| C22 | C23 | H232 | 109.0° | 109.5° |
| S02 | C24 | C25 | 121.9° | 109.5° |
| C24 | S02 | O01 | 111.0° | 110.6° |
| C24 | S02 | N03 | 107.9° | 104.5° |
| C24 | S02 | O26 | 111.2° | 110.6° |
| S02 | C24 | H241 | 106.3° | 109.5° |
| S02 | C24 | H242 | 106.3° | 109.4° |
| C25 | C24 | H241 | 106.3° | 109.5° |
| C25 | C24 | H242 | 106.3° | 109.5° |
| C24 | C25 | H251 | 109.5° | 109.4° |
| C24 | C25 | H253 | 109.5° | 109.5° |
| C24 | C25 | H2 | 109.5° | 109.5° |
| O01 | S02 | N03 | 112.1° | 104.3° |
| O01 | S02 | O26 | 101.7° | 121.0° |
| N03 | S02 | O26 | 112.9° | 104.2° |
| S02 | N03 | C04 | 112.7° | 120.0° |
| S02 | N03 | H031 | 108.6° | 120.0° |
| N03 | C04 | C05 | 111.3° | 109.5° |
| N03 | C04 | C23 | 110.6° | 109.4° |
| C04 | N03 | H031 | 108.7° | 120.0° |
| N03 | C04 | H041 | 108.1° | 109.5° |
| C05 | C04 | C23 | 112.1° | 109.6° |
| C04 | C05 | C06 | 109.1° | 109.3° |
| C05 | C04 | H041 | 107.4° | 109.5° |
| C04 | C05 | H051 | 109.6° | 109.5° |
| C04 | C05 | H052 | 109.6° | 109.5° |
| C23 | C04 | H041 | 107.2° | 109.4° |
| C04 | C23 | H231 | 109.0° | 109.5° |
| C04 | C23 | H232 | 109.0° | 109.6° |
| C05 | C06 | N07 | 111.1° | 108.8° |
| C06 | C05 | H051 | 109.6° | 109.5° |
| C06 | C05 | H052 | 109.6° | 109.5° |
| C05 | C06 | H061 | 109.1° | 109.5° |
| C05 | C06 | H062 | 109.1° | 109.6° |
| C06 | N07 | C08 | 121.5° | 120.7° |
| N07 | C06 | H061 | 109.1° | 109.6° |
| N07 | C06 | H062 | 109.1° | 109.7° |
| N07 | C08 | C09 | 123.3° | 120.0° |
| N07 | C08 | O21 | 118.8° | 120.0° |
| C09 | C08 | O21 | 118.0° | 120.0° |
| C08 | C09 | N10 | 119.5° | 109.5° |
| C08 | C09 | H091 | 106.9° | 109.5° |
| C08 | C09 | H092 | 106.9° | 109.5° |
| C09 | N10 | C11 | 123.9° | 120.0° |
| N10 | C09 | H091 | 106.9° | 109.5° |
| N10 | C09 | H092 | 106.9° | 109.4° |
| C09 | N10 | H101 | 105.8° | 120.0° |
| N10 | C11 | C12 | 120.3° | 120.0° |
| N10 | C11 | C18 | 120.4° | 120.1° |
| C11 | N10 | H101 | 105.7° | 120.0° |
| C12 | C11 | C18 | 119.3° | 119.9° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C11 | C18 | C19 | 122.4° | 120.0° |
| C18 | C19 | H191 | 107.5° | 109.5° |
| C18 | C19 | H192 | 107.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.4° | 109.7° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.4° | 109.6° |
| H061 | C06 | H062 | 109.5° | 109.7° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H2 | 109.4° | 109.5° |
| H253 | C25 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C12 | CL1 | 179.9° | 179.7° |
| C13 | C15 | C17 | CL2 | 179.8° | 179.9° |
| C13 | C15 | C17 | C18 | 0.1° | 0.0° |
| C15 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C15 | C17 | H171 | 179.9° | 180.0° |
| C15 | C13 | C12 | H121 | 179.6° | 180.0° |
| C12 | C13 | C15 | C17 | 0.0° | 0.0° |
| C12 | C13 | C15 | CL2 | 179.8° | 180.0° |
| C13 | C12 | C11 | N10 | 179.4° | 180.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C18 | 0.7° | 0.1° |
| CL1 | C13 | C15 | C17 | 179.9° | 179.8° |
| CL1 | C13 | C15 | CL2 | 0.1° | 0.3° |
| CL1 | C13 | C12 | C11 | 179.7° | 179.7° |
| CL1 | C13 | C12 | H121 | 0.3° | 0.2° |
| C15 | C17 | C18 | H171 | 180.0° | 180.0° |
| C15 | C17 | C18 | C11 | 0.5° | 0.0° |
| C15 | C17 | C18 | C19 | 179.8° | 179.9° |
| CL2 | C15 | C17 | C18 | 179.7° | 180.0° |
| CL2 | C15 | C17 | H171 | 0.3° | 0.0° |
| C17 | C18 | C19 | C20 | 62.0° | 95.0° |
| C17 | C18 | C11 | N10 | 179.5° | 179.9° |
| C17 | C18 | C11 | C12 | 0.8° | 0.1° |
| C17 | C18 | C11 | C19 | 179.3° | 180.0° |
| C17 | C18 | C19 | H191 | 59.2° | 145.0° |
| C17 | C18 | C19 | H192 | 176.9° | 25.0° |
| C20 | C19 | C18 | C11 | 117.3° | 85.0° |
| C20 | C19 | C18 | H191 | 121.1° | 120.0° |
| C20 | C19 | C18 | H192 | 121.1° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 116.5° | 120.0° |
| N07 | C22 | C23 | H221 | 120.1° | 119.8° |
| N07 | C22 | C23 | H222 | 120.0° | 119.8° |
| N07 | C22 | C23 | C04 | 54.6° | 54.6° |
| C22 | N07 | C06 | C05 | 60.9° | 53.7° |
| C22 | N07 | C06 | C08 | 178.6° | 179.9° |
| C22 | N07 | C08 | C09 | 1.1° | 180.0° |
| C22 | N07 | C08 | O21 | 179.5° | 0.1° |
| N07 | C22 | H221 | H222 | 119.9° | 120.4° |
| C22 | N07 | C06 | H061 | 178.8° | 173.4° |
| C22 | N07 | C06 | H062 | 59.3° | 66.2° |
| N07 | C22 | C23 | H231 | 65.7° | 65.3° |
| N07 | C22 | C23 | H232 | 174.9° | 174.6° |
| C22 | C23 | C04 | N03 | 178.6° | 178.6° |
| C22 | C23 | C04 | C05 | 53.7° | 61.3° |
| C22 | C23 | C04 | H231 | 120.3° | 119.9° |
| C22 | C23 | C04 | H232 | 120.3° | 120.0° |
| C23 | C22 | N07 | C06 | 58.5° | 53.6° |
| C23 | C22 | N07 | C08 | 120.0° | 126.5° |
| C23 | C22 | H221 | H222 | 119.9° | 120.3° |
| C22 | C23 | C04 | H041 | 63.8° | 58.7° |
| C22 | C23 | H231 | H232 | 119.0° | 120.1° |
| S02 | C24 | C25 | H241 | 121.7° | 120.0° |
| S02 | C24 | C25 | H242 | 121.7° | 120.0° |
| C24 | S02 | O01 | N03 | 120.7° | 111.8° |
| C24 | S02 | O01 | O26 | 118.4° | 131.5° |
| C24 | S02 | N03 | O26 | 123.3° | 116.1° |
| C24 | S02 | N03 | C04 | 30.3° | 64.9° |
| S02 | C24 | H241 | H242 | 114.4° | 120.0° |
| C24 | S02 | N03 | H031 | 90.2° | 115.0° |
| S02 | C24 | C25 | H251 | 180.0° | 180.0° |
| S02 | C24 | C25 | H253 | 60.0° | 60.0° |
| S02 | C24 | C25 | H2 | 60.0° | 60.0° |
| C25 | C24 | S02 | O01 | 26.4° | 68.4° |
| C25 | C24 | S02 | N03 | 149.6° | 180.0° |
| C25 | C24 | S02 | O26 | 86.1° | 68.4° |
| C25 | C24 | H241 | H242 | 114.4° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H251 | H2 | 120.0° | 120.0° |
| C24 | C25 | H253 | H2 | 120.0° | 120.0° |
| O01 | S02 | N03 | O26 | 114.2° | 127.8° |
| O01 | S02 | N03 | C04 | 152.8° | 179.0° |
| O01 | S02 | C24 | H241 | 95.3° | 171.6° |
| O01 | S02 | C24 | H242 | 148.1° | 51.6° |
| O01 | S02 | N03 | H031 | 32.3° | 1.1° |
| S02 | N03 | C04 | H031 | 120.5° | 179.9° |
| S02 | N03 | C04 | C05 | 112.2° | 145.0° |
| S02 | N03 | C04 | C23 | 122.6° | 94.9° |
| N03 | S02 | C24 | H241 | 27.8° | 60.0° |
| N03 | S02 | C24 | H242 | 88.7° | 60.0° |
| S02 | N03 | C04 | H041 | 5.5° | 25.0° |
| O26 | S02 | N03 | C04 | 93.1° | 51.1° |
| O26 | S02 | C24 | H241 | 152.2° | 51.6° |
| O26 | S02 | C24 | H242 | 35.6° | 171.6° |
| O26 | S02 | N03 | H031 | 146.4° | 129.0° |
| N03 | C04 | C05 | C23 | 124.5° | 120.0° |
| N03 | C04 | C05 | H041 | 118.1° | 120.0° |
| N03 | C04 | C23 | H041 | 117.6° | 119.9° |
| N03 | C04 | C05 | C06 | 178.3° | 178.6° |
| N03 | C04 | C05 | H051 | 58.4° | 61.4° |
| N03 | C04 | C05 | H052 | 61.7° | 58.7° |
| N03 | C04 | C23 | H231 | 58.3° | 61.5° |
| N03 | C04 | C23 | H232 | 61.1° | 58.6° |
| C05 | C04 | C23 | H041 | 117.6° | 120.0° |
| C04 | C05 | C06 | H051 | 120.0° | 119.9° |
| C04 | C05 | C06 | H052 | 120.0° | 119.9° |
| C04 | C05 | C06 | N07 | 57.2° | 54.7° |
| C05 | C04 | N03 | H031 | 127.3° | 34.9° |
| C04 | C05 | H051 | H052 | 120.2° | 120.1° |
| C04 | C05 | C06 | H061 | 177.4° | 174.4° |
| C04 | C05 | C06 | H062 | 63.1° | 65.2° |
| C05 | C04 | C23 | H231 | 66.6° | 58.6° |
| C05 | C04 | C23 | H232 | 174.0° | 178.7° |
| C23 | C04 | C05 | C06 | 53.9° | 61.4° |
| C04 | C23 | C22 | H221 | 174.7° | 174.4° |
| C04 | C23 | C22 | H222 | 65.4° | 65.2° |
| C23 | C04 | N03 | H031 | 2.1° | 85.2° |
| C23 | C04 | C05 | H051 | 66.1° | 58.6° |
| C23 | C04 | C05 | H052 | 173.8° | 178.7° |
| C04 | C23 | H231 | H232 | 119.1° | 120.1° |
| C05 | C06 | N07 | H061 | 120.2° | 119.7° |
| C05 | C06 | N07 | H062 | 120.2° | 119.9° |
| C05 | C06 | N07 | C08 | 117.7° | 126.4° |
| C06 | C05 | C04 | H041 | 63.6° | 58.6° |
| C06 | C05 | H051 | H052 | 120.1° | 120.1° |
| C05 | C06 | H061 | H062 | 119.3° | 120.3° |
| C06 | N07 | C08 | C09 | 179.5° | 0.1° |
| C06 | N07 | C08 | O21 | 1.1° | 179.9° |
| C06 | N07 | C22 | H221 | 178.5° | 173.4° |
| C06 | N07 | C22 | H222 | 61.5° | 66.1° |
| N07 | C06 | C05 | H051 | 62.8° | 65.2° |
| N07 | C06 | C05 | H052 | 177.2° | 174.6° |
| N07 | C06 | H061 | H062 | 119.3° | 120.4° |
| N07 | C08 | C09 | O21 | 179.4° | 179.9° |
| N07 | C08 | C09 | N10 | 132.2° | 180.0° |
| C08 | N07 | C22 | H221 | 0.0° | 6.7° |
| C08 | N07 | C22 | H222 | 119.9° | 113.8° |
| C08 | N07 | C06 | H061 | 2.5° | 6.7° |
| C08 | N07 | C06 | H062 | 122.1° | 113.7° |
| N07 | C08 | C09 | H091 | 106.4° | 60.0° |
| N07 | C08 | C09 | H092 | 10.8° | 60.1° |
| C08 | C09 | N10 | H091 | 121.4° | 120.0° |
| C08 | C09 | N10 | H092 | 121.4° | 120.0° |
| C08 | C09 | N10 | C11 | 50.0° | 180.0° |
| C08 | C09 | H091 | H092 | 115.5° | 120.0° |
| C08 | C09 | N10 | H101 | 172.0° | 0.1° |
| O21 | C08 | C09 | N10 | 48.4° | 0.0° |
| O21 | C08 | C09 | H091 | 73.0° | 120.0° |
| O21 | C08 | C09 | H092 | 169.8° | 120.0° |
| C09 | N10 | C11 | H101 | 122.0° | 179.9° |
| C09 | N10 | C11 | C12 | 81.3° | 0.0° |
| C09 | N10 | C11 | C18 | 100.0° | 179.9° |
| N10 | C09 | H091 | H092 | 115.5° | 119.9° |
| N10 | C11 | C12 | C18 | 178.7° | 180.0° |
| N10 | C11 | C18 | C19 | 1.2° | 0.1° |
| C11 | N10 | C09 | H091 | 71.4° | 59.9° |
| C11 | N10 | C09 | H092 | 171.4° | 60.0° |
| N10 | C11 | C12 | H121 | 0.5° | 0.0° |
| C12 | C11 | C18 | C19 | 179.9° | 179.9° |
| C12 | C11 | N10 | H101 | 156.8° | 180.0° |
| C11 | C18 | C17 | H171 | 179.5° | 180.0° |
| C18 | C11 | N10 | H101 | 22.0° | 0.0° |
| C18 | C11 | C12 | H121 | 179.3° | 180.0° |
| C11 | C18 | C19 | H191 | 121.5° | 35.0° |
| C11 | C18 | C19 | H192 | 3.8° | 155.0° |
| C19 | C18 | C17 | H171 | 0.2° | 0.0° |
| C18 | C19 | C20 | H201 | 180.0° | 60.0° |
| C18 | C19 | C20 | H202 | 60.0° | 180.0° |
| C18 | C19 | C20 | H203 | 60.0° | 60.0° |
| C18 | C19 | H191 | H192 | 116.4° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H201 | C20 | C19 | H191 | 58.8° | 180.0° |
| H201 | C20 | C19 | H192 | 58.9° | 60.0° |
| H202 | C20 | C19 | H191 | 61.2° | 60.0° |
| H202 | C20 | C19 | H192 | 178.9° | 60.0° |
| H203 | C20 | C19 | H191 | 178.8° | 60.0° |
| H203 | C20 | C19 | H192 | 61.1° | 179.9° |
| H221 | C22 | C23 | H231 | 54.4° | 54.5° |
| H221 | C22 | C23 | H232 | 65.0° | 65.6° |
| H222 | C22 | C23 | H231 | 174.3° | 174.9° |
| H222 | C22 | C23 | H232 | 54.9° | 54.9° |
| H241 | C24 | C25 | H251 | 58.3° | 60.0° |
| H241 | C24 | C25 | H253 | 178.3° | NaN° |
| H241 | C24 | C25 | H2 | 61.7° | 60.0° |
| H242 | C24 | C25 | H251 | 58.3° | 60.0° |
| H242 | C24 | C25 | H253 | 61.7° | 60.0° |
| H242 | C24 | C25 | H2 | 178.3° | 180.0° |
| H031 | N03 | C04 | H041 | 115.0° | 154.9° |
| H041 | C04 | C05 | H051 | 176.5° | 178.6° |
| H041 | C04 | C05 | H052 | 56.4° | 61.3° |
| H041 | C04 | C23 | H231 | 175.9° | 178.6° |
| H041 | C04 | C23 | H232 | 56.5° | 61.3° |
| H051 | C05 | C06 | H061 | 57.5° | 54.5° |
| H051 | C05 | C06 | H062 | 177.0° | 174.9° |
| H052 | C05 | C06 | H061 | 62.6° | 65.7° |
| H052 | C05 | C06 | H062 | 56.9° | 54.7° |
| H091 | C09 | N10 | H101 | 50.6° | 120.0° |
| H092 | C09 | N10 | H101 | 66.6° | 120.1° |
| H251 | C25 | H253 | H2 | 120.0° | 120.0° |
