21F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C20 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | N14 | sing | 1.46Å | 1.47Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.47Å | |
| C21 | N10 | sing | 1.47Å | 1.47Å | |
| C26 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C26 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| CL1 | C02 | sing | 1.74Å | 1.75Å | |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | I04 | sing | 2.10Å | 2.02Å | |
| C03 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.41Å | |
| C06 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.45Å | |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | N10 | sing | 1.35Å | 1.36Å | |
| C09 | O22 | doub | 1.21Å | 1.25Å | |
| N10 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| N14 | S15 | sing | 1.66Å | 1.65Å | |
| S15 | C16 | sing | 1.81Å | 1.74Å | |
| S15 | O18 | doub | 1.42Å | 1.42Å | |
| S15 | O19 | doub | 1.42Å | 1.43Å | |
| C23 | O24 | sing | 1.36Å | 1.36Å | |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | 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 | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C13 | C12 | 111.0° | 109.6° |
| C20 | C13 | N14 | 107.6° | 109.5° |
| C13 | C20 | C21 | 110.1° | 109.3° |
| C20 | C13 | H131 | 108.8° | 109.5° |
| C13 | C20 | H201 | 109.3° | 109.5° |
| C13 | C20 | H202 | 109.3° | 109.5° |
| C12 | C13 | N14 | 111.1° | 109.5° |
| C13 | C12 | C11 | 116.2° | 109.3° |
| C12 | C13 | H131 | 108.8° | 109.4° |
| C13 | C12 | H121 | 107.8° | 109.5° |
| C13 | C12 | H122 | 107.8° | 109.4° |
| C13 | N14 | S15 | 116.6° | 120.0° |
| N14 | C13 | H131 | 109.4° | 109.4° |
| C13 | N14 | H141 | 107.7° | 120.0° |
| C17 | C16 | S15 | 115.1° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H1 | 109.5° | 109.4° |
| C17 | C16 | H161 | 108.0° | 109.4° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C20 | C21 | N10 | 112.5° | 108.7° |
| C21 | C20 | H201 | 109.3° | 109.6° |
| C21 | C20 | H202 | 109.3° | 109.5° |
| C20 | C21 | H211 | 108.7° | 109.6° |
| C20 | C21 | H212 | 108.7° | 109.6° |
| C21 | N10 | C09 | 121.6° | 120.6° |
| C21 | N10 | C11 | 115.8° | 118.7° |
| N10 | C21 | H211 | 108.7° | 109.6° |
| N10 | C21 | H212 | 108.7° | 109.6° |
| C02 | C26 | C23 | 117.6° | 120.0° |
| C26 | C02 | CL1 | 117.8° | 119.9° |
| C26 | C02 | C03 | 122.8° | 120.1° |
| C02 | C26 | H261 | 121.2° | 120.0° |
| C26 | C23 | C06 | 120.0° | 119.8° |
| C26 | C23 | O24 | 124.0° | 120.1° |
| C23 | C26 | H261 | 121.2° | 120.0° |
| CL1 | C02 | C03 | 119.5° | 120.0° |
| C02 | C03 | I04 | 124.2° | 119.9° |
| C02 | C03 | C05 | 118.4° | 120.2° |
| I04 | C03 | C05 | 117.3° | 119.9° |
| C03 | C05 | C06 | 119.5° | 119.9° |
| C03 | C05 | H051 | 120.2° | 120.0° |
| C05 | C06 | N07 | 122.3° | 120.1° |
| C05 | C06 | C23 | 121.6° | 119.9° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| N07 | C06 | C23 | 116.0° | 120.0° |
| C06 | N07 | C08 | 119.1° | 120.0° |
| C06 | N07 | H071 | 107.0° | 120.0° |
| C06 | C23 | O24 | 115.9° | 120.1° |
| N07 | C08 | C09 | 109.5° | 109.5° |
| C08 | N07 | H071 | 107.0° | 120.0° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| N07 | C08 | H082 | 109.5° | 109.5° |
| C08 | C09 | N10 | 117.0° | 120.0° |
| C08 | C09 | O22 | 121.8° | 120.0° |
| C09 | C08 | H081 | 109.5° | 109.5° |
| C09 | C08 | H082 | 109.5° | 109.5° |
| N10 | C09 | O22 | 121.0° | 120.0° |
| C09 | N10 | C11 | 122.6° | 120.6° |
| N10 | C11 | C12 | 107.4° | 108.8° |
| N10 | C11 | H111 | 110.0° | 109.6° |
| N10 | C11 | H112 | 110.0° | 109.6° |
| C12 | C11 | H111 | 110.0° | 109.6° |
| C12 | C11 | H112 | 110.0° | 109.6° |
| C11 | C12 | H121 | 107.8° | 109.5° |
| C11 | C12 | H122 | 107.8° | 109.5° |
| N14 | S15 | C16 | 108.5° | 104.5° |
| N14 | S15 | O18 | 105.3° | 104.3° |
| N14 | S15 | O19 | 105.5° | 104.2° |
| S15 | N14 | H141 | 107.6° | 120.0° |
| C16 | S15 | O18 | 109.3° | 110.6° |
| C16 | S15 | O19 | 107.3° | 110.6° |
| S15 | C16 | H161 | 108.1° | 109.5° |
| S15 | C16 | H162 | 108.1° | 109.5° |
| O18 | S15 | O19 | 120.5° | 121.0° |
| C23 | O24 | C25 | 117.2° | 117.0° |
| O24 | C25 | H251 | 109.5° | 109.4° |
| O24 | C25 | H252 | 109.5° | 109.5° |
| O24 | C25 | H253 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H1 | 109.5° | 109.5° |
| H172 | C17 | H1 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.7° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.7° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C13 | C12 | N14 | 119.7° | 120.1° |
| C20 | C13 | C12 | H131 | 119.8° | 120.0° |
| C20 | C13 | N14 | H131 | 118.1° | 120.0° |
| C13 | C20 | C21 | H201 | 120.1° | 120.0° |
| C13 | C20 | C21 | H202 | 120.1° | 120.0° |
| C13 | C20 | C21 | N10 | 53.2° | 54.7° |
| C20 | C13 | C12 | C11 | 52.2° | 61.3° |
| C20 | C13 | N14 | S15 | 128.6° | 145.0° |
| C13 | C20 | H201 | H202 | 119.7° | 120.0° |
| C13 | C20 | C21 | H211 | 173.7° | 174.4° |
| C13 | C20 | C21 | H212 | 67.2° | 65.2° |
| C20 | C13 | C12 | H121 | 173.2° | 178.7° |
| C20 | C13 | C12 | H122 | 68.7° | 58.6° |
| C20 | C13 | N14 | H141 | 7.6° | 35.0° |
| C12 | C13 | N14 | H131 | 120.2° | 119.9° |
| C12 | C13 | C20 | C21 | 50.4° | 61.4° |
| C13 | C12 | C11 | N10 | 50.9° | 54.6° |
| C13 | C12 | C11 | H121 | 121.0° | 120.0° |
| C13 | C12 | C11 | H122 | 121.0° | 119.9° |
| C12 | C13 | N14 | S15 | 109.7° | 94.9° |
| C12 | C13 | C20 | H201 | 69.7° | 58.7° |
| C12 | C13 | C20 | H202 | 170.5° | 178.7° |
| C13 | C12 | C11 | H111 | 170.6° | 174.4° |
| C13 | C12 | C11 | H112 | 68.8° | 65.2° |
| C13 | C12 | H121 | H122 | 117.0° | 120.0° |
| C12 | C13 | N14 | H141 | 129.3° | 85.1° |
| N14 | C13 | C20 | C21 | 172.2° | 178.6° |
| N14 | C13 | C12 | C11 | 171.9° | 178.6° |
| C13 | N14 | S15 | H141 | 121.0° | 180.0° |
| C13 | N14 | S15 | C16 | 61.0° | 65.0° |
| C13 | N14 | S15 | O18 | 177.9° | 178.9° |
| C13 | N14 | S15 | O19 | 53.7° | 51.1° |
| N14 | C13 | C20 | H201 | 52.1° | 61.4° |
| N14 | C13 | C20 | H202 | 67.7° | 58.6° |
| N14 | C13 | C12 | H121 | 67.1° | 58.6° |
| N14 | C13 | C12 | H122 | 50.9° | 61.5° |
| C17 | C16 | S15 | N14 | 65.4° | 180.0° |
| C17 | C16 | S15 | H161 | 120.8° | 120.0° |
| C17 | C16 | S15 | H162 | 120.8° | 120.0° |
| C17 | C16 | S15 | O18 | 48.9° | 68.4° |
| C17 | C16 | S15 | O19 | 178.8° | 68.4° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H1 | 120.0° | 120.0° |
| C16 | C17 | H172 | H1 | 120.0° | 120.0° |
| C17 | C16 | H161 | H162 | 117.4° | 119.9° |
| C20 | C21 | N10 | H211 | 120.4° | 119.7° |
| C20 | C21 | N10 | H212 | 120.4° | 119.8° |
| C20 | C21 | N10 | C09 | 122.7° | 126.4° |
| C20 | C21 | N10 | C11 | 56.8° | 53.7° |
| C21 | C20 | C13 | H131 | 69.3° | 58.7° |
| C21 | C20 | H201 | H202 | 119.7° | 120.1° |
| C20 | C21 | H211 | H212 | 118.6° | 120.4° |
| C21 | N10 | C09 | C08 | 5.1° | 180.0° |
| C21 | N10 | C09 | C11 | 179.5° | 179.9° |
| C21 | N10 | C09 | O22 | 179.8° | 0.0° |
| C21 | N10 | C11 | C12 | 52.8° | 53.6° |
| N10 | C21 | C20 | H201 | 66.9° | 65.3° |
| N10 | C21 | C20 | H202 | 173.3° | 174.6° |
| N10 | C21 | H211 | H212 | 118.6° | 120.4° |
| C21 | N10 | C11 | H111 | 172.5° | 173.5° |
| C21 | N10 | C11 | H112 | 66.9° | 66.2° |
| C02 | C26 | C23 | H261 | 180.0° | 179.8° |
| C26 | C02 | CL1 | C03 | 178.8° | 180.0° |
| C26 | C02 | C03 | I04 | 178.2° | 180.0° |
| C26 | C02 | C03 | C05 | 1.6° | 0.0° |
| C02 | C26 | C23 | C06 | 2.9° | 0.0° |
| C02 | C26 | C23 | O24 | 178.6° | 179.9° |
| C23 | C26 | C02 | CL1 | 178.2° | 180.0° |
| C23 | C26 | C02 | C03 | 3.1° | 0.1° |
| C26 | C23 | C06 | C05 | 1.3° | 0.0° |
| C26 | C23 | C06 | N07 | 179.3° | 179.9° |
| C26 | C23 | C06 | O24 | 178.7° | 179.9° |
| C26 | C23 | O24 | C25 | 4.0° | 0.1° |
| CL1 | C02 | C03 | I04 | 3.1° | 0.0° |
| CL1 | C02 | C03 | C05 | 179.7° | 180.0° |
| CL1 | C02 | C26 | H261 | 1.8° | 0.2° |
| C02 | C03 | I04 | C05 | 176.6° | 180.0° |
| C02 | C03 | C05 | C06 | 0.1° | 0.0° |
| C03 | C02 | C26 | H261 | 176.9° | 179.7° |
| C02 | C03 | C05 | H051 | 179.9° | 179.9° |
| I04 | C03 | C05 | C06 | 176.7° | 180.0° |
| I04 | C03 | C05 | H051 | 3.2° | 0.1° |
| C03 | C05 | C06 | H051 | 180.0° | 180.0° |
| C03 | C05 | C06 | N07 | 179.2° | 180.0° |
| C03 | C05 | C06 | C23 | 0.2° | 0.0° |
| C05 | C06 | N07 | C23 | 179.4° | 180.0° |
| C05 | C06 | N07 | C08 | 29.2° | 0.0° |
| C05 | C06 | C23 | O24 | 180.0° | 179.9° |
| C05 | C06 | N07 | H071 | 150.6° | 180.0° |
| C06 | N07 | C08 | H071 | 121.3° | 180.0° |
| C06 | N07 | C08 | C09 | 69.1° | 180.0° |
| N07 | C06 | C23 | O24 | 0.6° | 0.0° |
| N07 | C06 | C05 | H051 | 0.8° | 0.1° |
| C06 | N07 | C08 | H081 | 170.9° | 60.0° |
| C06 | N07 | C08 | H082 | 50.9° | 60.0° |
| C23 | C06 | N07 | C08 | 151.3° | 180.0° |
| C06 | C23 | O24 | C25 | 177.4° | 180.0° |
| C06 | C23 | C26 | H261 | 177.1° | 179.8° |
| C23 | C06 | C05 | H051 | 179.8° | 179.9° |
| C23 | C06 | N07 | H071 | 30.0° | 0.0° |
| N07 | C08 | C09 | H081 | 120.0° | 120.0° |
| N07 | C08 | C09 | H082 | 120.0° | 120.0° |
| N07 | C08 | C09 | N10 | 169.1° | 180.0° |
| N07 | C08 | C09 | O22 | 5.9° | 0.0° |
| N07 | C08 | H081 | H082 | 120.0° | 120.0° |
| C08 | C09 | N10 | O22 | 175.1° | 180.0° |
| C08 | C09 | N10 | C11 | 174.4° | 0.0° |
| C09 | C08 | N07 | H071 | 52.3° | 0.0° |
| C09 | C08 | H081 | H082 | 120.0° | 120.0° |
| C09 | N10 | C11 | C12 | 126.7° | 126.4° |
| C09 | N10 | C21 | H211 | 2.2° | 6.7° |
| C09 | N10 | C21 | H212 | 116.9° | 113.8° |
| N10 | C09 | C08 | H081 | 70.8° | 60.0° |
| N10 | C09 | C08 | H082 | 49.2° | 60.0° |
| C09 | N10 | C11 | H111 | 7.0° | 6.6° |
| C09 | N10 | C11 | H112 | 113.6° | 113.8° |
| O22 | C09 | N10 | C11 | 0.7° | 179.9° |
| O22 | C09 | C08 | H081 | 114.1° | 120.0° |
| O22 | C09 | C08 | H082 | 125.9° | 120.0° |
| N10 | C11 | C12 | H111 | 119.7° | 119.8° |
| N10 | C11 | C12 | H112 | 119.7° | 119.8° |
| C11 | N10 | C21 | H211 | 177.3° | 173.4° |
| C11 | N10 | C21 | H212 | 63.6° | 66.2° |
| N10 | C11 | H111 | H112 | 120.9° | 120.3° |
| N10 | C11 | C12 | H121 | 171.9° | 174.6° |
| N10 | C11 | C12 | H122 | 70.1° | 65.3° |
| C11 | C12 | C13 | H131 | 67.5° | 58.7° |
| C12 | C11 | H111 | H112 | 120.9° | 120.4° |
| C11 | C12 | H121 | H122 | 116.9° | 120.1° |
| N14 | S15 | C16 | O18 | 114.3° | 111.7° |
| N14 | S15 | C16 | O19 | 113.5° | 111.6° |
| N14 | S15 | O18 | O19 | 118.8° | 116.7° |
| S15 | N14 | C13 | H131 | 10.5° | 25.0° |
| N14 | S15 | C16 | H161 | 55.5° | 60.0° |
| N14 | S15 | C16 | H162 | 173.8° | 60.0° |
| C16 | S15 | O18 | O19 | 124.9° | 131.5° |
| S15 | C16 | C17 | H171 | 180.0° | 180.0° |
| S15 | C16 | C17 | H172 | 60.0° | 60.0° |
| S15 | C16 | C17 | H1 | 60.0° | 60.0° |
| C16 | S15 | N14 | H141 | 60.1° | 115.0° |
| S15 | C16 | H161 | H162 | 117.5° | 120.0° |
| O18 | S15 | N14 | H141 | 56.8° | 1.1° |
| O18 | S15 | C16 | H161 | 169.8° | 51.6° |
| O18 | S15 | C16 | H162 | 71.9° | 171.6° |
| O19 | S15 | N14 | H141 | 174.7° | 128.9° |
| O19 | S15 | C16 | H161 | 58.0° | 171.6° |
| O19 | S15 | C16 | H162 | 60.3° | 51.6° |
| O24 | C23 | C26 | H261 | 1.4° | 0.1° |
| C23 | O24 | C25 | H251 | 180.0° | 60.1° |
| C23 | O24 | C25 | H252 | 60.0° | 60.0° |
| C23 | O24 | C25 | H253 | 60.0° | 180.0° |
| O24 | C25 | H251 | H252 | 120.0° | 120.1° |
| O24 | C25 | H251 | H253 | 120.0° | 119.9° |
| O24 | C25 | H252 | H253 | 120.0° | 120.0° |
| H131 | C13 | C20 | H201 | 170.6° | 178.7° |
| H131 | C13 | C20 | H202 | 50.8° | 61.3° |
| H131 | C13 | C12 | H121 | 53.4° | 61.3° |
| H131 | C13 | C12 | H122 | 171.5° | 178.6° |
| H131 | C13 | N14 | H141 | 110.5° | 155.0° |
| H171 | C17 | H172 | H1 | 120.0° | 120.0° |
| H171 | C17 | C16 | H161 | 59.2° | 60.0° |
| H171 | C17 | C16 | H162 | 59.2° | 60.0° |
| H172 | C17 | C16 | H161 | 60.9° | 60.0° |
| H172 | C17 | C16 | H162 | 179.2° | 179.9° |
| H1 | C17 | C16 | H161 | 179.2° | 179.9° |
| H1 | C17 | C16 | H162 | 60.9° | 60.0° |
| H201 | C20 | C21 | H211 | 53.6° | 54.4° |
| H201 | C20 | C21 | H212 | 172.7° | 174.8° |
| H202 | C20 | C21 | H211 | 66.3° | 65.6° |
| H202 | C20 | C21 | H212 | 52.8° | 54.8° |
| H071 | N07 | C08 | H081 | 67.8° | 120.0° |
| H071 | N07 | C08 | H082 | 172.3° | 120.0° |
| H111 | C11 | C12 | H121 | 68.4° | 65.6° |
| H111 | C11 | C12 | H122 | 49.6° | 54.5° |
| H112 | C11 | C12 | H121 | 52.2° | 54.8° |
| H112 | C11 | C12 | H122 | 170.2° | 174.9° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
