21M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C22 | sing | 1.74Å | 1.72Å | |
| C24 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C02 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| CL1 | C02 | sing | 1.74Å | 1.68Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | O06 | sing | 1.36Å | 1.44Å | |
| C05 | C04 | doub | 1.39Å | 1.43Å | Aromatic |
| O06 | C07 | sing | 1.43Å | 1.37Å | |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| O21 | C08 | doub | 1.21Å | 1.29Å | |
| C08 | N09 | sing | 1.35Å | 1.45Å | |
| N09 | C20 | sing | 1.47Å | 1.45Å | |
| N09 | C10 | sing | 1.47Å | 1.44Å | |
| C20 | C19 | sing | 1.54Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C19 | C12 | sing | 1.53Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | N13 | sing | 1.46Å | 1.47Å | |
| N13 | S14 | sing | 1.66Å | 1.66Å | |
| S14 | O17 | doub | 1.42Å | 1.48Å | |
| S14 | C15 | sing | 1.81Å | 1.75Å | |
| S14 | O18 | doub | 1.42Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C22 | C24 | 120.5° | 120.0° |
| CL2 | C22 | C05 | 119.5° | 120.0° |
| C22 | C24 | C02 | 119.8° | 120.0° |
| C24 | C22 | C05 | 120.0° | 119.9° |
| C22 | C24 | H241 | 120.1° | 120.0° |
| C24 | C02 | CL1 | 120.5° | 119.9° |
| C24 | C02 | C03 | 120.1° | 120.1° |
| C02 | C24 | H241 | 120.1° | 120.0° |
| C22 | C05 | O06 | 118.8° | 120.0° |
| C22 | C05 | C04 | 119.8° | 119.9° |
| CL1 | C02 | C03 | 119.3° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C02 | C03 | H031 | 120.1° | 120.0° |
| O06 | C05 | C04 | 121.4° | 120.1° |
| C05 | O06 | C07 | 120.1° | 117.0° |
| C05 | C04 | C03 | 120.4° | 120.0° |
| C05 | C04 | H041 | 119.8° | 120.0° |
| O06 | C07 | C08 | 114.3° | 109.4° |
| O06 | C07 | H072 | 108.2° | 109.5° |
| O06 | C07 | H071 | 108.2° | 109.4° |
| C04 | C03 | H031 | 120.1° | 120.0° |
| C03 | C04 | H041 | 119.8° | 120.0° |
| C07 | C08 | O21 | 117.5° | 120.0° |
| C07 | C08 | N09 | 122.1° | 119.9° |
| C08 | C07 | H072 | 108.3° | 109.4° |
| C08 | C07 | H071 | 108.3° | 109.5° |
| O21 | C08 | N09 | 120.4° | 120.1° |
| C08 | N09 | C20 | 124.3° | 120.6° |
| C08 | N09 | C10 | 123.7° | 120.7° |
| C20 | N09 | C10 | 112.1° | 118.7° |
| N09 | C20 | C19 | 110.2° | 108.5° |
| N09 | C20 | H202 | 109.3° | 109.6° |
| N09 | C20 | H201 | 109.3° | 109.6° |
| N09 | C10 | C11 | 109.9° | 108.8° |
| N09 | C10 | H101 | 109.4° | 109.6° |
| N09 | C10 | H102 | 109.4° | 109.5° |
| C20 | C19 | C12 | 111.1° | 109.2° |
| C20 | C19 | H192 | 109.1° | 109.7° |
| C20 | C19 | H191 | 109.1° | 109.4° |
| C19 | C20 | H202 | 109.3° | 109.8° |
| C19 | C20 | H201 | 109.3° | 109.7° |
| C10 | C11 | C12 | 113.7° | 109.3° |
| C11 | C10 | H101 | 109.4° | 109.6° |
| C11 | C10 | H102 | 109.4° | 109.6° |
| C10 | C11 | H111 | 108.4° | 109.5° |
| C10 | C11 | H112 | 108.4° | 109.5° |
| C19 | C12 | C11 | 112.4° | 109.5° |
| C19 | C12 | N13 | 106.6° | 109.4° |
| C19 | C12 | H121 | 108.4° | 109.5° |
| C12 | C19 | H192 | 109.1° | 109.5° |
| C12 | C19 | H191 | 109.1° | 109.5° |
| C11 | C12 | N13 | 112.7° | 109.5° |
| C12 | C11 | H111 | 108.4° | 109.5° |
| C12 | C11 | H112 | 108.4° | 109.5° |
| C11 | C12 | H121 | 108.1° | 109.5° |
| C12 | N13 | S14 | 112.9° | 120.0° |
| N13 | C12 | H121 | 108.5° | 109.4° |
| C12 | N13 | H131 | 108.6° | 120.0° |
| N13 | S14 | O17 | 110.9° | 104.3° |
| N13 | S14 | C15 | 113.2° | 104.4° |
| N13 | S14 | O18 | 109.5° | 104.2° |
| S14 | N13 | H131 | 108.6° | 119.9° |
| O17 | S14 | C15 | 111.6° | 110.6° |
| O17 | S14 | O18 | 100.9° | 121.1° |
| C15 | S14 | O18 | 109.9° | 110.5° |
| S14 | C15 | C16 | 119.1° | 109.5° |
| S14 | C15 | H151 | 107.0° | 109.5° |
| S14 | C15 | H152 | 107.0° | 109.4° |
| C16 | C15 | H151 | 107.0° | 109.5° |
| C16 | C15 | H152 | 107.0° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H1 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.7° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H162 | C16 | H1 | 109.5° | 109.5° |
| H161 | C16 | H1 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C22 | C24 | C05 | 179.7° | 179.8° |
| CL2 | C22 | C24 | C02 | 179.9° | 179.7° |
| CL2 | C22 | C05 | O06 | 0.1° | 0.1° |
| CL2 | C22 | C05 | C04 | 180.0° | 180.0° |
| CL2 | C22 | C24 | H241 | 0.1° | 0.0° |
| C22 | C24 | C02 | H241 | 180.0° | 179.7° |
| C22 | C24 | C02 | CL1 | 179.9° | 179.7° |
| C22 | C24 | C02 | C03 | 0.2° | 0.6° |
| C24 | C22 | C05 | O06 | 179.7° | 179.7° |
| C24 | C22 | C05 | C04 | 0.2° | 0.2° |
| C02 | C24 | C22 | C05 | 0.1° | 0.5° |
| C24 | C02 | CL1 | C03 | 179.7° | 179.7° |
| C24 | C02 | C03 | C04 | 0.3° | 0.3° |
| C24 | C02 | C03 | H031 | 179.7° | 179.7° |
| C22 | C05 | O06 | C04 | 179.9° | 179.9° |
| C22 | C05 | O06 | C07 | 172.9° | 180.0° |
| C22 | C05 | C04 | C03 | 0.1° | 0.0° |
| C22 | C05 | C04 | H041 | 180.0° | 180.0° |
| C05 | C22 | C24 | H241 | 179.9° | 179.8° |
| CL1 | C02 | C03 | C04 | 179.9° | 180.0° |
| CL1 | C02 | C03 | H031 | 0.1° | 0.0° |
| CL1 | C02 | C24 | H241 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C02 | C24 | H241 | 179.9° | 179.7° |
| O06 | C05 | C04 | C03 | 179.8° | 179.9° |
| C05 | O06 | C07 | C08 | 76.2° | 179.9° |
| O06 | C05 | C04 | H041 | 0.1° | 0.1° |
| C05 | O06 | C07 | H072 | 163.1° | 60.0° |
| C05 | O06 | C07 | H071 | 44.5° | 60.1° |
| C04 | C05 | O06 | C07 | 7.2° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.8° | 180.0° |
| O06 | C07 | C08 | H072 | 120.7° | 120.0° |
| O06 | C07 | C08 | H071 | 120.7° | 119.9° |
| O06 | C07 | C08 | O21 | 7.0° | 0.0° |
| O06 | C07 | C08 | N09 | 172.4° | 180.0° |
| O06 | C07 | H072 | H071 | 117.8° | 120.0° |
| C07 | C08 | O21 | N09 | 179.4° | 180.0° |
| C07 | C08 | N09 | C20 | 0.3° | 180.0° |
| C07 | C08 | N09 | C10 | 178.5° | 0.2° |
| C08 | C07 | H072 | H071 | 117.8° | 120.0° |
| O21 | C08 | N09 | C20 | 179.7° | 0.1° |
| O21 | C08 | N09 | C10 | 0.9° | 179.7° |
| O21 | C08 | C07 | H072 | 113.7° | 120.0° |
| O21 | C08 | C07 | H071 | 127.7° | 119.9° |
| C08 | N09 | C20 | C10 | 178.9° | 179.8° |
| C08 | N09 | C20 | C19 | 115.8° | 126.3° |
| C08 | N09 | C10 | C11 | 120.6° | 126.4° |
| N09 | C08 | C07 | H072 | 66.9° | 60.1° |
| N09 | C08 | C07 | H071 | 51.7° | 60.0° |
| C08 | N09 | C10 | H101 | 0.5° | 6.6° |
| C08 | N09 | C10 | H102 | 119.3° | 113.9° |
| C08 | N09 | C20 | H202 | 124.1° | 113.8° |
| C08 | N09 | C20 | H201 | 4.3° | 6.6° |
| N09 | C20 | C19 | H202 | 120.1° | 119.7° |
| N09 | C20 | C19 | H201 | 120.1° | 119.7° |
| C20 | N09 | C10 | C11 | 58.3° | 53.8° |
| N09 | C20 | C19 | C12 | 57.2° | 54.8° |
| C20 | N09 | C10 | H101 | 178.4° | 173.6° |
| C20 | N09 | C10 | H102 | 61.8° | 65.9° |
| N09 | C20 | C19 | H192 | 177.4° | 65.1° |
| N09 | C20 | C19 | H191 | 63.1° | 174.7° |
| N09 | C20 | H202 | H201 | 119.7° | 120.3° |
| C10 | N09 | C20 | C19 | 63.1° | 53.9° |
| N09 | C10 | C11 | H101 | 120.1° | 119.8° |
| N09 | C10 | C11 | H102 | 120.1° | 119.7° |
| N09 | C10 | C11 | C12 | 49.8° | 54.6° |
| N09 | C10 | H101 | H102 | 119.8° | 120.3° |
| N09 | C10 | C11 | H111 | 70.8° | 65.3° |
| N09 | C10 | C11 | H112 | 170.4° | 174.6° |
| C10 | N09 | C20 | H202 | 57.1° | 65.9° |
| C10 | N09 | C20 | H201 | 176.8° | 173.7° |
| C20 | C19 | C12 | H192 | 120.3° | 120.1° |
| C20 | C19 | C12 | H191 | 120.3° | 119.8° |
| C20 | C19 | C12 | C11 | 49.3° | 61.5° |
| C20 | C19 | C12 | N13 | 173.3° | 178.4° |
| C20 | C19 | C12 | H121 | 70.1° | 58.5° |
| C20 | C19 | H192 | H191 | 119.3° | 120.1° |
| C19 | C20 | H202 | H201 | 119.7° | 120.6° |
| C10 | C11 | C12 | C19 | 46.3° | 61.4° |
| C10 | C11 | C12 | H111 | 120.6° | 119.9° |
| C10 | C11 | C12 | H112 | 120.6° | 120.0° |
| C10 | C11 | C12 | N13 | 166.8° | 178.6° |
| C11 | C10 | H101 | H102 | 119.8° | 120.4° |
| C10 | C11 | H111 | H112 | 118.1° | 120.1° |
| C10 | C11 | C12 | H121 | 73.3° | 58.7° |
| C19 | C12 | C11 | N13 | 120.5° | 120.0° |
| C19 | C12 | C11 | H121 | 119.6° | 120.0° |
| C19 | C12 | N13 | H121 | 116.6° | 119.9° |
| C19 | C12 | N13 | S14 | 145.3° | 94.9° |
| C19 | C12 | C11 | H111 | 74.4° | 58.6° |
| C19 | C12 | C11 | H112 | 166.9° | 178.6° |
| C19 | C12 | N13 | H131 | 24.8° | 85.1° |
| C12 | C19 | H192 | H191 | 119.2° | 120.0° |
| C12 | C19 | C20 | H202 | 62.9° | 64.9° |
| C12 | C19 | C20 | H201 | 177.3° | 174.5° |
| C11 | C12 | N13 | H121 | 119.7° | 120.0° |
| C11 | C12 | N13 | S14 | 90.9° | 145.0° |
| C12 | C11 | C10 | H101 | 169.9° | 174.4° |
| C12 | C11 | C10 | H102 | 70.3° | 65.1° |
| C12 | C11 | H111 | H112 | 118.1° | 120.0° |
| C11 | C12 | N13 | H131 | 148.6° | 35.0° |
| C11 | C12 | C19 | H192 | 169.6° | 58.6° |
| C11 | C12 | C19 | H191 | 70.9° | 178.7° |
| C12 | N13 | S14 | H131 | 120.5° | 180.0° |
| C12 | N13 | S14 | O17 | 44.0° | 178.9° |
| C12 | N13 | S14 | C15 | 82.4° | 65.0° |
| C12 | N13 | S14 | O18 | 154.5° | 51.0° |
| N13 | C12 | C11 | H111 | 46.1° | 61.5° |
| N13 | C12 | C11 | H112 | 72.6° | 58.6° |
| N13 | C12 | C19 | H192 | 66.5° | 61.4° |
| N13 | C12 | C19 | H191 | 53.0° | 58.6° |
| N13 | S14 | O17 | C15 | 127.3° | 111.7° |
| N13 | S14 | O17 | O18 | 116.0° | 116.7° |
| N13 | S14 | C15 | O18 | 122.9° | 111.6° |
| N13 | S14 | C15 | C16 | 39.9° | 180.0° |
| S14 | N13 | C12 | H121 | 28.7° | 25.0° |
| N13 | S14 | C15 | H151 | 161.2° | 60.0° |
| N13 | S14 | C15 | H152 | 81.5° | 60.1° |
| O17 | S14 | C15 | O18 | 111.1° | 136.8° |
| O17 | S14 | C15 | C16 | 165.9° | 68.4° |
| O17 | S14 | N13 | H131 | 164.5° | 1.1° |
| O17 | S14 | C15 | H151 | 72.7° | 171.6° |
| O17 | S14 | C15 | H152 | 44.6° | 51.6° |
| S14 | C15 | C16 | H151 | 121.4° | 120.0° |
| S14 | C15 | C16 | H152 | 121.3° | 119.9° |
| C15 | S14 | N13 | H131 | 38.1° | 115.0° |
| S14 | C15 | H151 | H152 | 115.6° | 120.0° |
| S14 | C15 | C16 | H162 | 180.0° | 60.0° |
| S14 | C15 | C16 | H161 | 60.0° | 60.0° |
| S14 | C15 | C16 | H1 | 60.0° | 180.0° |
| O18 | S14 | C15 | C16 | 83.0° | 68.4° |
| O18 | S14 | N13 | H131 | 85.0° | 129.0° |
| O18 | S14 | C15 | H151 | 38.4° | 51.6° |
| O18 | S14 | C15 | H152 | 155.7° | 171.6° |
| C16 | C15 | H151 | H152 | 115.6° | 120.0° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| C15 | C16 | H162 | H1 | 120.0° | 119.9° |
| C15 | C16 | H161 | H1 | 120.0° | 119.9° |
| H031 | C03 | C04 | H041 | 0.2° | 0.0° |
| H101 | C10 | C11 | H111 | 49.3° | 54.5° |
| H101 | C10 | C11 | H112 | 69.5° | 65.6° |
| H102 | C10 | C11 | H111 | 169.1° | 175.0° |
| H102 | C10 | C11 | H112 | 50.3° | 54.8° |
| H111 | C11 | C12 | H121 | 166.0° | 178.6° |
| H112 | C11 | C12 | H121 | 47.3° | 61.3° |
| H121 | C12 | N13 | H131 | 91.8° | 155.0° |
| H121 | C12 | C19 | H192 | 50.2° | 178.7° |
| H121 | C12 | C19 | H191 | 169.6° | 61.3° |
| H151 | C15 | C16 | H162 | 58.6° | 180.0° |
| H151 | C15 | C16 | H161 | 178.6° | 60.0° |
| H151 | C15 | C16 | H1 | 61.4° | 60.0° |
| H152 | C15 | C16 | H162 | 58.7° | 59.9° |
| H152 | C15 | C16 | H161 | 61.3° | 180.0° |
| H152 | C15 | C16 | H1 | 178.7° | 60.0° |
| H162 | C16 | H161 | H1 | 120.0° | 120.0° |
| H192 | C19 | C20 | H202 | 57.3° | 175.1° |
| H192 | C19 | C20 | H201 | 62.4° | 54.5° |
| H191 | C19 | C20 | H202 | 176.8° | 55.0° |
| H191 | C19 | C20 | H201 | 57.0° | 65.6° |
