21S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C17 | sing | 1.53Å | 1.50Å | |
| C10 | C09 | sing | 1.53Å | 1.50Å | |
| C10 | N11 | sing | 1.47Å | 1.49Å | |
| C13 | S12 | sing | 1.81Å | 1.80Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C20 | C24 | sing | 1.46Å | 1.47Å | Aromatic |
| C20 | C03 | sing | 1.42Å | 1.38Å | Aromatic |
| C20 | N21 | doub | 1.32Å | 1.40Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.42Å | 1.37Å | Aromatic |
| CL1 | C02 | sing | 1.74Å | 1.71Å | |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C03 | N04 | sing | 1.40Å | 1.47Å | |
| N04 | C05 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.47Å | |
| C06 | N07 | sing | 1.35Å | 1.43Å | |
| C06 | O19 | doub | 1.21Å | 1.24Å | |
| N07 | C08 | sing | 1.47Å | 1.44Å | |
| N07 | C18 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.53Å | 1.49Å | |
| N11 | S12 | sing | 1.66Å | 1.67Å | |
| S12 | O15 | doub | 1.42Å | 1.46Å | |
| S12 | O16 | doub | 1.42Å | 1.48Å | |
| N21 | S22 | sing | 1.56Å | 1.53Å | Aromatic |
| S22 | N23 | sing | 1.56Å | 1.54Å | Aromatic |
| C25 | CL2 | sing | 1.74Å | 1.74Å | |
| C25 | C27 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 1.01Å | 1.00Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C10 | C09 | 111.3° | 109.6° |
| C17 | C10 | N11 | 106.5° | 109.5° |
| C10 | C17 | C18 | 110.4° | 109.3° |
| C17 | C10 | H101 | 108.3° | 109.5° |
| C10 | C17 | H171 | 109.3° | 109.5° |
| C10 | C17 | H172 | 109.2° | 109.5° |
| C09 | C10 | N11 | 113.8° | 109.4° |
| C10 | C09 | C08 | 111.9° | 109.3° |
| C09 | C10 | H101 | 108.3° | 109.5° |
| C10 | C09 | H091 | 108.9° | 109.5° |
| C10 | C09 | H092 | 108.9° | 109.5° |
| C10 | N11 | S12 | 114.0° | 120.0° |
| N11 | C10 | H101 | 108.5° | 109.4° |
| C10 | N11 | H111 | 108.3° | 120.0° |
| S12 | C13 | C14 | 117.3° | 109.5° |
| C13 | S12 | N11 | 113.4° | 104.5° |
| C13 | S12 | O15 | 109.0° | 110.6° |
| C13 | S12 | O16 | 109.5° | 110.5° |
| S12 | C13 | H131 | 107.5° | 109.5° |
| S12 | C13 | H132 | 107.5° | 109.5° |
| C14 | C13 | H131 | 107.5° | 109.5° |
| C14 | C13 | H132 | 107.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H1 | 109.5° | 109.5° |
| C17 | C18 | N07 | 108.4° | 108.8° |
| C18 | C17 | H171 | 109.2° | 109.5° |
| C18 | C17 | H172 | 109.2° | 109.5° |
| C17 | C18 | H181 | 109.7° | 109.6° |
| C17 | C18 | H182 | 109.8° | 109.6° |
| C24 | C20 | C03 | 120.0° | 118.5° |
| C24 | C20 | N21 | 108.9° | 110.5° |
| C20 | C24 | N23 | 110.3° | 110.5° |
| C20 | C24 | C25 | 117.6° | 118.6° |
| C03 | C20 | N21 | 131.1° | 131.0° |
| C20 | C03 | C02 | 120.8° | 119.8° |
| C20 | C03 | N04 | 121.9° | 120.1° |
| C20 | N21 | S22 | 109.3° | 109.5° |
| N23 | C24 | C25 | 132.1° | 131.0° |
| C24 | N23 | S22 | 108.1° | 109.4° |
| C24 | C25 | CL2 | 120.7° | 120.0° |
| C24 | C25 | C27 | 122.4° | 120.0° |
| CL1 | C02 | C03 | 122.2° | 119.3° |
| CL1 | C02 | C27 | 118.9° | 119.3° |
| C03 | C02 | C27 | 118.9° | 121.5° |
| C02 | C03 | N04 | 117.3° | 120.1° |
| C02 | C27 | C25 | 120.2° | 121.6° |
| C02 | C27 | H271 | 119.9° | 119.2° |
| C03 | N04 | C05 | 121.4° | 111.0° |
| C03 | N04 | H041 | 106.4° | 111.0° |
| N04 | C05 | C06 | 114.5° | 109.5° |
| C05 | N04 | H041 | 106.4° | 111.0° |
| N04 | C05 | H051 | 108.2° | 109.4° |
| N04 | C05 | H052 | 108.2° | 109.4° |
| C05 | C06 | N07 | 119.3° | 120.0° |
| C05 | C06 | O19 | 119.4° | 120.0° |
| C06 | C05 | H051 | 108.2° | 109.5° |
| C06 | C05 | H052 | 108.2° | 109.5° |
| N07 | C06 | O19 | 121.3° | 120.0° |
| C06 | N07 | C08 | 123.1° | 120.6° |
| C06 | N07 | C18 | 123.7° | 120.6° |
| C08 | N07 | C18 | 113.1° | 118.8° |
| N07 | C08 | C09 | 104.2° | 108.8° |
| N07 | C08 | H081 | 110.8° | 109.6° |
| N07 | C08 | H082 | 110.8° | 109.6° |
| N07 | C18 | H181 | 109.8° | 109.6° |
| N07 | C18 | H182 | 109.7° | 109.6° |
| C09 | C08 | H081 | 110.8° | 109.6° |
| C09 | C08 | H082 | 110.8° | 109.5° |
| C08 | C09 | H091 | 108.9° | 109.5° |
| C08 | C09 | H092 | 108.9° | 109.5° |
| N11 | S12 | O15 | 111.0° | 104.3° |
| N11 | S12 | O16 | 108.8° | 104.2° |
| S12 | N11 | H111 | 108.4° | 120.0° |
| O15 | S12 | O16 | 104.7° | 121.0° |
| N21 | S22 | N23 | 103.4° | 100.1° |
| CL2 | C25 | C27 | 116.9° | 119.9° |
| C25 | C27 | H271 | 119.9° | 119.2° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.7° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H1 | 109.4° | 109.5° |
| H142 | C14 | H1 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C10 | C09 | N11 | 120.3° | 120.0° |
| C17 | C10 | C09 | H101 | 118.9° | 120.1° |
| C17 | C10 | N11 | H101 | 116.3° | 120.0° |
| C10 | C17 | C18 | H171 | 120.2° | 120.0° |
| C10 | C17 | C18 | H172 | 120.1° | 119.9° |
| C10 | C17 | C18 | N07 | 54.5° | 54.6° |
| C17 | C10 | C09 | C08 | 54.5° | 61.4° |
| C17 | C10 | N11 | S12 | 125.0° | 145.0° |
| C10 | C17 | H171 | H172 | 119.6° | 120.1° |
| C17 | C10 | C09 | H091 | 174.9° | 178.7° |
| C17 | C10 | C09 | H092 | 65.9° | 58.5° |
| C17 | C10 | N11 | H111 | 4.3° | 35.0° |
| C10 | C17 | C18 | H181 | 174.3° | 174.5° |
| C10 | C17 | C18 | H182 | 65.3° | 65.2° |
| C09 | C10 | N11 | H101 | 120.6° | 120.0° |
| C09 | C10 | C17 | C18 | 50.6° | 61.4° |
| C10 | C09 | C08 | N07 | 59.4° | 54.6° |
| C10 | C09 | C08 | H091 | 120.4° | 120.0° |
| C10 | C09 | C08 | H092 | 120.3° | 119.9° |
| C09 | C10 | N11 | S12 | 112.0° | 95.0° |
| C09 | C10 | C17 | H171 | 69.5° | 58.6° |
| C09 | C10 | C17 | H172 | 170.7° | 178.7° |
| C10 | C09 | C08 | H081 | 178.5° | 174.4° |
| C10 | C09 | C08 | H082 | 59.8° | 65.2° |
| C10 | C09 | H091 | H092 | 118.9° | 120.1° |
| C09 | C10 | N11 | H111 | 127.3° | 85.1° |
| C10 | N11 | S12 | C13 | 68.0° | 65.0° |
| N11 | C10 | C17 | C18 | 175.2° | 178.6° |
| N11 | C10 | C09 | C08 | 174.8° | 178.6° |
| C10 | N11 | S12 | H111 | 120.7° | 180.0° |
| C10 | N11 | S12 | O15 | 168.9° | 51.1° |
| C10 | N11 | S12 | O16 | 54.1° | 178.9° |
| N11 | C10 | C17 | H171 | 55.0° | 61.4° |
| N11 | C10 | C17 | H172 | 64.7° | 58.7° |
| N11 | C10 | C09 | H091 | 64.8° | 58.7° |
| N11 | C10 | C09 | H092 | 54.5° | 61.5° |
| S12 | C13 | C14 | H131 | 121.1° | 120.0° |
| S12 | C13 | C14 | H132 | 121.2° | 120.0° |
| C13 | S12 | N11 | O15 | 123.1° | 116.1° |
| C13 | S12 | N11 | O16 | 122.1° | 116.1° |
| C13 | S12 | O15 | O16 | 117.1° | 131.5° |
| S12 | C13 | H131 | H132 | 116.5° | 120.0° |
| C13 | S12 | N11 | H111 | 52.7° | 115.0° |
| S12 | C13 | C14 | H141 | 180.0° | 180.0° |
| S12 | C13 | C14 | H142 | 60.0° | 60.0° |
| S12 | C13 | C14 | H1 | 60.0° | 60.0° |
| C14 | C13 | S12 | N11 | 65.2° | 180.0° |
| C14 | C13 | S12 | O15 | 59.0° | 68.3° |
| C14 | C13 | S12 | O16 | 173.0° | 68.4° |
| C14 | C13 | H131 | H132 | 116.4° | 120.0° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H1 | 120.0° | 120.0° |
| C13 | C14 | H142 | H1 | 120.0° | 120.0° |
| C17 | C18 | N07 | C06 | 110.2° | 126.4° |
| C17 | C18 | N07 | C08 | 66.0° | 53.6° |
| C17 | C18 | N07 | H181 | 119.8° | 119.8° |
| C17 | C18 | N07 | H182 | 119.8° | 119.8° |
| C18 | C17 | C10 | H101 | 68.4° | 58.7° |
| C18 | C17 | H171 | H172 | 119.6° | 120.1° |
| C17 | C18 | H181 | H182 | 120.5° | 120.3° |
| C24 | C20 | C03 | N21 | 179.1° | 179.7° |
| C20 | C24 | N23 | C25 | 179.1° | 180.0° |
| C24 | C20 | C03 | C02 | 0.4° | 0.0° |
| C24 | C20 | C03 | N04 | 179.8° | 179.9° |
| C24 | C20 | N21 | S22 | 0.3° | 0.0° |
| C20 | C24 | N23 | S22 | 0.5° | 0.3° |
| C20 | C24 | C25 | CL2 | 179.5° | 180.0° |
| C20 | C24 | C25 | C27 | 0.0° | 0.0° |
| C03 | C20 | C24 | N23 | 179.4° | 180.0° |
| C03 | C20 | C24 | C25 | 0.2° | 0.0° |
| C20 | C03 | C02 | CL1 | 179.5° | 180.0° |
| C20 | C03 | C02 | N04 | 179.4° | 179.9° |
| C20 | C03 | C02 | C27 | 1.1° | 0.0° |
| C20 | C03 | N04 | C05 | 42.4° | 83.9° |
| C03 | C20 | N21 | S22 | 178.8° | 179.7° |
| C20 | C03 | N04 | H041 | 164.1° | 40.1° |
| N21 | C20 | C24 | N23 | 0.1° | 0.2° |
| N21 | C20 | C24 | C25 | 179.1° | 179.8° |
| N21 | C20 | C03 | C02 | 179.5° | 179.7° |
| N21 | C20 | C03 | N04 | 1.1° | 0.4° |
| C20 | N21 | S22 | N23 | 0.6° | 0.2° |
| C24 | N23 | S22 | N21 | 0.6° | 0.3° |
| N23 | C24 | C25 | CL2 | 0.5° | 0.0° |
| N23 | C24 | C25 | C27 | 179.0° | 180.0° |
| C24 | C25 | C27 | C02 | 0.8° | 0.1° |
| C25 | C24 | N23 | S22 | 178.6° | 179.6° |
| C24 | C25 | CL2 | C27 | 179.5° | 180.0° |
| C24 | C25 | C27 | H271 | 179.3° | 180.0° |
| CL1 | C02 | C03 | C27 | 178.4° | 179.9° |
| CL1 | C02 | C03 | N04 | 1.1° | 0.1° |
| CL1 | C02 | C27 | C25 | 179.7° | 180.0° |
| CL1 | C02 | C27 | H271 | 0.3° | 0.1° |
| C02 | C03 | N04 | C05 | 137.0° | 96.1° |
| C03 | C02 | C27 | C25 | 1.3° | 0.1° |
| C02 | C03 | N04 | H041 | 15.3° | 139.9° |
| C03 | C02 | C27 | H271 | 178.7° | 180.0° |
| C27 | C02 | C03 | N04 | 179.5° | 179.9° |
| C02 | C27 | C25 | CL2 | 179.8° | 179.9° |
| C02 | C27 | C25 | H271 | 180.0° | 179.9° |
| C03 | N04 | C05 | H041 | 121.7° | 124.0° |
| C03 | N04 | C05 | C06 | 61.3° | 174.7° |
| C03 | N04 | C05 | H051 | 177.9° | 54.7° |
| C03 | N04 | C05 | H052 | 59.4° | 65.3° |
| N04 | C05 | C06 | H051 | 120.7° | 120.0° |
| N04 | C05 | C06 | H052 | 120.7° | 119.9° |
| N04 | C05 | C06 | N07 | 170.4° | 180.0° |
| N04 | C05 | C06 | O19 | 7.8° | 0.0° |
| N04 | C05 | H051 | H052 | 117.7° | 119.9° |
| C05 | C06 | N07 | O19 | 178.2° | 180.0° |
| C05 | C06 | N07 | C08 | 176.8° | 180.0° |
| C05 | C06 | N07 | C18 | 1.0° | 0.0° |
| C06 | C05 | N04 | H041 | 60.3° | 61.3° |
| C06 | C05 | H051 | H052 | 117.7° | 120.1° |
| C06 | N07 | C08 | C18 | 176.2° | 180.0° |
| C06 | N07 | C08 | C09 | 109.6° | 126.4° |
| N07 | C06 | C05 | H051 | 68.8° | 60.0° |
| N07 | C06 | C05 | H052 | 49.7° | 60.1° |
| C06 | N07 | C08 | H081 | 9.5° | 6.6° |
| C06 | N07 | C08 | H082 | 131.2° | 113.8° |
| C06 | N07 | C18 | H181 | 9.6° | 6.6° |
| C06 | N07 | C18 | H182 | 130.0° | 113.8° |
| O19 | C06 | N07 | C08 | 1.3° | 0.0° |
| O19 | C06 | N07 | C18 | 177.2° | 180.0° |
| O19 | C06 | C05 | H051 | 113.0° | 120.0° |
| O19 | C06 | C05 | H052 | 128.5° | 119.9° |
| N07 | C08 | C09 | H081 | 119.1° | 119.8° |
| N07 | C08 | C09 | H082 | 119.2° | 119.7° |
| N07 | C08 | H081 | H082 | 122.4° | 120.4° |
| N07 | C08 | C09 | H091 | 179.8° | 174.6° |
| N07 | C08 | C09 | H092 | 60.9° | 65.3° |
| C08 | N07 | C18 | H181 | 174.2° | 173.4° |
| C08 | N07 | C18 | H182 | 53.8° | 66.2° |
| C18 | N07 | C08 | C09 | 66.6° | 53.6° |
| N07 | C18 | C17 | H171 | 65.7° | 65.3° |
| N07 | C18 | C17 | H172 | 174.6° | 174.6° |
| C18 | N07 | C08 | H081 | 174.2° | 173.4° |
| C18 | N07 | C08 | H082 | 52.6° | 66.1° |
| N07 | C18 | H181 | H182 | 120.5° | 120.4° |
| C08 | C09 | C10 | H101 | 64.5° | 58.7° |
| C09 | C08 | H081 | H082 | 122.5° | 120.3° |
| C08 | C09 | H091 | H092 | 118.9° | 120.0° |
| N11 | S12 | O15 | O16 | 117.3° | 116.7° |
| S12 | N11 | C10 | H101 | 8.6° | 25.0° |
| N11 | S12 | C13 | H131 | 173.7° | 60.0° |
| N11 | S12 | C13 | H132 | 55.9° | 60.0° |
| O15 | S12 | C13 | H131 | 62.1° | 51.6° |
| O15 | S12 | C13 | H132 | 179.9° | 171.7° |
| O15 | S12 | N11 | H111 | 70.4° | 128.9° |
| O16 | S12 | C13 | H131 | 51.9° | 171.6° |
| O16 | S12 | C13 | H132 | 65.8° | 51.6° |
| O16 | S12 | N11 | H111 | 174.8° | 1.1° |
| CL2 | C25 | C27 | H271 | 0.2° | 0.0° |
| H101 | C10 | C17 | H171 | 171.5° | 178.6° |
| H101 | C10 | C17 | H172 | 51.8° | 61.3° |
| H101 | C10 | C09 | H091 | 55.9° | 61.3° |
| H101 | C10 | C09 | H092 | 175.2° | 178.6° |
| H101 | C10 | N11 | H111 | 112.0° | 154.9° |
| H131 | C13 | C14 | H141 | 58.9° | 60.0° |
| H131 | C13 | C14 | H142 | 178.9° | 180.0° |
| H131 | C13 | C14 | H1 | 61.1° | 60.0° |
| H132 | C13 | C14 | H141 | 58.9° | 60.0° |
| H132 | C13 | C14 | H142 | 61.2° | 60.0° |
| H132 | C13 | C14 | H1 | 178.8° | 180.0° |
| H171 | C17 | C18 | H181 | 54.2° | 54.5° |
| H171 | C17 | C18 | H182 | 174.5° | 174.9° |
| H172 | C17 | C18 | H181 | 65.5° | 65.6° |
| H172 | C17 | C18 | H182 | 54.8° | 54.8° |
| H041 | N04 | C05 | H051 | 60.4° | 178.7° |
| H041 | N04 | C05 | H052 | 179.0° | 58.7° |
| H081 | C08 | C09 | H091 | 61.1° | 65.6° |
| H081 | C08 | C09 | H092 | 58.2° | 54.5° |
| H082 | C08 | C09 | H091 | 60.6° | 54.8° |
| H082 | C08 | C09 | H092 | 179.9° | 174.9° |
| H141 | C14 | H142 | H1 | 119.9° | 120.0° |
