S4F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.44Å | |
| N19 | C02 | doub | 1.33Å | 1.32Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.31Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | CL04 | sing | 1.74Å | 1.79Å | |
| C03 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C05 | sing | 1.33Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.45Å | |
| C07 | N06 | sing | 1.47Å | 1.49Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| N06 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C08 | C09 | sing | 1.53Å | 1.50Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | O16 | sing | 1.34Å | 1.26Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N19 | 121.9° | 120.5° |
| N01 | C02 | C03 | 116.7° | 120.5° |
| C02 | N01 | H012 | 109.5° | 120.1° |
| C02 | N01 | H011 | 109.5° | 119.9° |
| C02 | N19 | C18 | 119.5° | 120.9° |
| N19 | C02 | C03 | 121.4° | 119.0° |
| N19 | C18 | N17 | 121.8° | 122.0° |
| N19 | C18 | H181 | 119.1° | 119.0° |
| C02 | C03 | CL04 | 118.9° | 120.9° |
| C02 | C03 | C05 | 117.2° | 118.3° |
| C18 | N17 | C05 | 120.7° | 120.9° |
| N17 | C18 | H181 | 119.1° | 119.0° |
| CL04 | C03 | C05 | 123.9° | 120.8° |
| C03 | C05 | N17 | 119.4° | 119.0° |
| C03 | C05 | N06 | 118.5° | 120.5° |
| N17 | C05 | N06 | 122.1° | 120.5° |
| C05 | N06 | C07 | 113.8° | 111.0° |
| C05 | N06 | C11 | 112.3° | 111.0° |
| N06 | C07 | C08 | 111.7° | 109.5° |
| C07 | N06 | C11 | 108.9° | 111.2° |
| N06 | C07 | H071 | 108.9° | 109.5° |
| N06 | C07 | H072 | 108.9° | 109.5° |
| C07 | C08 | C09 | 112.4° | 109.3° |
| C08 | C07 | H071 | 108.9° | 109.5° |
| C08 | C07 | H072 | 108.9° | 109.5° |
| C07 | C08 | H082 | 108.8° | 109.5° |
| C07 | C08 | H081 | 108.7° | 109.5° |
| N06 | C11 | C10 | 108.8° | 109.5° |
| N06 | C11 | H111 | 109.7° | 109.5° |
| N06 | C11 | H112 | 109.7° | 109.5° |
| C11 | C10 | C09 | 113.7° | 109.3° |
| C11 | C10 | C12 | 108.4° | 109.5° |
| C10 | C11 | H111 | 109.6° | 109.4° |
| C10 | C11 | H112 | 109.6° | 109.5° |
| C11 | C10 | H101 | 108.4° | 109.5° |
| C08 | C09 | C10 | 113.8° | 109.2° |
| C09 | C08 | H082 | 108.7° | 109.5° |
| C09 | C08 | H081 | 108.8° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C08 | C09 | H092 | 108.4° | 109.5° |
| C09 | C10 | C12 | 109.1° | 109.5° |
| C09 | C10 | H101 | 108.8° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.6° |
| C10 | C09 | H092 | 108.4° | 109.5° |
| C10 | C12 | C13 | 112.3° | 109.5° |
| C10 | C12 | H122 | 108.8° | 109.4° |
| C10 | C12 | H121 | 108.7° | 109.5° |
| C12 | C10 | H101 | 108.2° | 109.5° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C13 | C12 | H121 | 108.8° | 109.5° |
| C13 | C14 | O15 | 119.2° | 119.9° |
| C13 | C14 | O16 | 121.0° | 120.0° |
| C14 | C13 | H131 | 109.1° | 109.4° |
| C14 | C13 | H132 | 109.1° | 109.4° |
| O15 | C14 | O16 | 119.8° | 120.1° |
| C14 | O16 | H1 | 109.5° | 117.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H012 | N01 | H011 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N19 | C03 | 179.7° | 179.7° |
| N01 | C02 | N19 | C18 | 179.9° | 179.8° |
| N01 | C02 | C03 | CL04 | 0.5° | 0.0° |
| N01 | C02 | C03 | C05 | 179.4° | 180.0° |
| C02 | N01 | H012 | H011 | 120.0° | 179.9° |
| C02 | N19 | C18 | N17 | 0.5° | 0.1° |
| N19 | C02 | C03 | CL04 | 179.8° | 179.7° |
| N19 | C02 | C03 | C05 | 0.4° | 0.3° |
| C02 | N19 | C18 | H181 | 179.5° | 179.8° |
| N19 | C02 | N01 | H012 | 0.0° | 179.6° |
| N19 | C02 | N01 | H011 | 120.0° | 0.3° |
| C18 | N19 | C02 | C03 | 0.2° | 0.1° |
| N19 | C18 | N17 | H181 | 180.0° | 179.7° |
| N19 | C18 | N17 | C05 | 0.2° | 0.3° |
| C02 | C03 | CL04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C05 | N17 | 0.7° | 0.5° |
| C02 | C03 | C05 | N06 | 179.4° | 179.9° |
| C03 | C02 | N01 | H012 | 179.7° | 0.0° |
| C03 | C02 | N01 | H011 | 60.3° | 179.9° |
| C18 | N17 | C05 | C03 | 0.5° | 0.5° |
| C18 | N17 | C05 | N06 | 179.1° | 179.9° |
| CL04 | C03 | C05 | N17 | 179.4° | 179.5° |
| CL04 | C03 | C05 | N06 | 0.7° | 0.0° |
| C03 | C05 | N17 | N06 | 178.6° | 179.5° |
| C03 | C05 | N06 | C07 | 68.7° | 117.8° |
| C03 | C05 | N06 | C11 | 167.0° | 118.0° |
| N17 | C05 | N06 | C07 | 112.6° | 61.8° |
| N17 | C05 | N06 | C11 | 11.7° | 62.4° |
| C05 | N17 | C18 | H181 | 179.9° | 180.0° |
| C05 | N06 | C07 | C11 | 126.1° | 124.1° |
| C05 | N06 | C07 | C08 | 171.3° | 174.2° |
| C05 | N06 | C11 | C10 | 170.2° | 174.2° |
| C05 | N06 | C11 | H111 | 50.3° | 65.9° |
| C05 | N06 | C11 | H112 | 69.9° | 54.2° |
| C05 | N06 | C07 | H071 | 68.4° | 54.2° |
| C05 | N06 | C07 | H072 | 51.0° | 65.8° |
| N06 | C07 | C08 | H071 | 120.3° | 120.0° |
| N06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C07 | N06 | C11 | C10 | 62.9° | 61.8° |
| N06 | C07 | C08 | C09 | 51.9° | 59.2° |
| C07 | N06 | C11 | H111 | 177.2° | 58.2° |
| C07 | N06 | C11 | H112 | 57.0° | 178.2° |
| N06 | C07 | H071 | H072 | 119.0° | 120.0° |
| N06 | C07 | C08 | H082 | 172.4° | 179.1° |
| N06 | C07 | C08 | H081 | 68.6° | 60.8° |
| C08 | C07 | N06 | C11 | 62.6° | 61.8° |
| C07 | C08 | C09 | H082 | 120.5° | 119.9° |
| C07 | C08 | C09 | H081 | 120.5° | 120.0° |
| C07 | C08 | C09 | C10 | 43.0° | 57.6° |
| C08 | C07 | H071 | H072 | 119.0° | 120.0° |
| C07 | C08 | H082 | H081 | 118.6° | 120.1° |
| C07 | C08 | C09 | H091 | 77.6° | 177.6° |
| C07 | C08 | C09 | H092 | 163.7° | 62.2° |
| N06 | C11 | C10 | H111 | 119.9° | 120.0° |
| N06 | C11 | C10 | H112 | 119.9° | 120.0° |
| N06 | C11 | C10 | C09 | 55.2° | 59.2° |
| N06 | C11 | C10 | C12 | 176.7° | 179.1° |
| N06 | C11 | H111 | H112 | 120.3° | 120.0° |
| N06 | C11 | C10 | H101 | 66.0° | 60.8° |
| C11 | N06 | C07 | H071 | 57.7° | 178.2° |
| C11 | N06 | C07 | H072 | 177.0° | 58.2° |
| C11 | C10 | C09 | C08 | 45.5° | 57.6° |
| C11 | C10 | C09 | C12 | 121.1° | 119.9° |
| C11 | C10 | C09 | H101 | 120.9° | 120.0° |
| C11 | C10 | C12 | H101 | 117.4° | 120.1° |
| C11 | C10 | C12 | C13 | 63.4° | 175.0° |
| C11 | C10 | C12 | H122 | 57.0° | 65.0° |
| C11 | C10 | C12 | H121 | 176.1° | 55.0° |
| C10 | C11 | H111 | H112 | 120.3° | 120.0° |
| C11 | C10 | C09 | H091 | 75.2° | 177.6° |
| C11 | C10 | C09 | H092 | 166.1° | 62.2° |
| C08 | C09 | C10 | H091 | 120.6° | 119.9° |
| C08 | C09 | C10 | H092 | 120.7° | 119.9° |
| C08 | C09 | C10 | C12 | 166.6° | 177.6° |
| C08 | C09 | C10 | H101 | 75.5° | 62.3° |
| C09 | C08 | C07 | H071 | 68.4° | 179.2° |
| C09 | C08 | C07 | H072 | 172.2° | 60.8° |
| C09 | C08 | H082 | H081 | 118.7° | 120.1° |
| C08 | C09 | H091 | H092 | 118.0° | 120.2° |
| C09 | C10 | C12 | H101 | 118.3° | 120.1° |
| C09 | C10 | C12 | C13 | 172.3° | 65.2° |
| C09 | C10 | C12 | H122 | 67.3° | 54.8° |
| C09 | C10 | C12 | H121 | 51.8° | 174.8° |
| C09 | C10 | C11 | H111 | 175.1° | 60.8° |
| C09 | C10 | C11 | H112 | 64.7° | 179.2° |
| C10 | C09 | C08 | H082 | 163.5° | 177.6° |
| C10 | C09 | C08 | H081 | 77.4° | 62.3° |
| C10 | C09 | H091 | H092 | 118.0° | 120.1° |
| C10 | C12 | C13 | H122 | 120.5° | 120.0° |
| C10 | C12 | C13 | H121 | 120.4° | 120.0° |
| C10 | C12 | C13 | C14 | 84.1° | 180.0° |
| C10 | C12 | C13 | H131 | 36.1° | 60.0° |
| C10 | C12 | C13 | H132 | 155.7° | 60.0° |
| C10 | C12 | H122 | H121 | 118.7° | 120.0° |
| C12 | C10 | C11 | H111 | 63.4° | 59.1° |
| C12 | C10 | C11 | H112 | 56.8° | 60.8° |
| C12 | C10 | C09 | H091 | 46.0° | 62.5° |
| C12 | C10 | C09 | H092 | 72.8° | 57.7° |
| C12 | C13 | C14 | H131 | 120.2° | 120.1° |
| C12 | C13 | C14 | H132 | 120.2° | 120.0° |
| C12 | C13 | C14 | O15 | 40.8° | 0.0° |
| C12 | C13 | C14 | O16 | 138.7° | 180.0° |
| C12 | C13 | H131 | H132 | 119.4° | 120.0° |
| C13 | C12 | H122 | H121 | 118.7° | 120.0° |
| C13 | C12 | C10 | H101 | 54.0° | 54.9° |
| C13 | C14 | O15 | O16 | 179.5° | 180.0° |
| C14 | C13 | H131 | H132 | 119.4° | 119.9° |
| C14 | C13 | C12 | H122 | 155.5° | 60.0° |
| C14 | C13 | C12 | H121 | 36.3° | 60.0° |
| C13 | C14 | O16 | H1 | 179.5° | 180.0° |
| O15 | C14 | C13 | H131 | 79.3° | 120.0° |
| O15 | C14 | C13 | H132 | 161.1° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.1° |
| O16 | C14 | C13 | H131 | 101.1° | 59.9° |
| O16 | C14 | C13 | H132 | 18.5° | 60.0° |
| H131 | C13 | C12 | H122 | 84.4° | 180.0° |
| H131 | C13 | C12 | H121 | 156.5° | 60.0° |
| H132 | C13 | C12 | H122 | 35.3° | 59.9° |
| H132 | C13 | C12 | H121 | 83.9° | 180.0° |
| H122 | C12 | C10 | H101 | 174.4° | 174.9° |
| H121 | C12 | C10 | H101 | 66.5° | 65.1° |
| H111 | C11 | C10 | H101 | 53.9° | 179.2° |
| H112 | C11 | C10 | H101 | 174.1° | 59.2° |
| H101 | C10 | C09 | H091 | 163.9° | 57.6° |
| H101 | C10 | C09 | H092 | 45.2° | 177.8° |
| H071 | C07 | C08 | H082 | 52.0° | 60.9° |
| H071 | C07 | C08 | H081 | 171.1° | 59.2° |
| H072 | C07 | C08 | H082 | 67.3° | 59.1° |
| H072 | C07 | C08 | H081 | 51.8° | 179.2° |
| H082 | C08 | C09 | H091 | 42.9° | 62.5° |
| H082 | C08 | C09 | H092 | 75.9° | 57.7° |
| H081 | C08 | C09 | H091 | 162.0° | 57.6° |
| H081 | C08 | C09 | H092 | 43.2° | 177.8° |
