OF6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | C13 | doub | 1.34Å | 1.44Å | Aromatic |
| C09 | N08 | sing | 1.31Å | 1.47Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.59Å | Aromatic |
| N08 | C07 | doub | 1.30Å | 1.39Å | Aromatic |
| S14 | C07 | sing | 1.76Å | 1.64Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.57Å | |
| C06 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.81Å | |
| C04 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N11 | C10 | 109.8° | 111.0° |
| N11 | C12 | H122 | 109.5° | 109.5° |
| N11 | C12 | H123 | 109.4° | 109.5° |
| N11 | C12 | H121 | 109.5° | 109.4° |
| C12 | N11 | H111 | 109.4° | 111.0° |
| N11 | C10 | C09 | 110.2° | 109.5° |
| N11 | C10 | H102 | 109.3° | 109.5° |
| N11 | C10 | H101 | 109.3° | 109.4° |
| C10 | N11 | H111 | 109.4° | 111.0° |
| C10 | C09 | C13 | 125.7° | 122.1° |
| C10 | C09 | N08 | 124.4° | 122.1° |
| C09 | C10 | H102 | 109.3° | 109.5° |
| C09 | C10 | H101 | 109.3° | 109.5° |
| C13 | C09 | N08 | 110.0° | 115.8° |
| C09 | C13 | S14 | 110.2° | 108.2° |
| C09 | C13 | H131 | 124.9° | 125.9° |
| C09 | N08 | C07 | 111.0° | 117.0° |
| C13 | S14 | C07 | 98.6° | 89.8° |
| S14 | C13 | H131 | 124.9° | 125.9° |
| N08 | C07 | S14 | 110.2° | 109.1° |
| N08 | C07 | C06 | 123.2° | 125.5° |
| S14 | C07 | C06 | 126.5° | 125.5° |
| C07 | C06 | C15 | 120.5° | 120.1° |
| C07 | C06 | C05 | 119.5° | 120.2° |
| C15 | C06 | C05 | 120.1° | 119.7° |
| C06 | C15 | C02 | 119.5° | 119.9° |
| C06 | C15 | H151 | 120.2° | 120.1° |
| C06 | C05 | C04 | 120.4° | 119.9° |
| C06 | C05 | H051 | 119.8° | 120.1° |
| C15 | C02 | C03 | 120.5° | 120.1° |
| C15 | C02 | CL01 | 119.6° | 120.0° |
| C02 | C15 | H151 | 120.3° | 120.1° |
| C05 | C04 | C03 | 119.6° | 120.1° |
| C05 | C04 | H041 | 120.2° | 119.9° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C03 | C02 | CL01 | 119.9° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.3° |
| C02 | C03 | H031 | 120.0° | 119.8° |
| C04 | C03 | H031 | 120.0° | 119.9° |
| C03 | C04 | H041 | 120.2° | 119.9° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H123 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N11 | C10 | H111 | 120.1° | 123.9° |
| C12 | N11 | C10 | C09 | 107.2° | 180.0° |
| C12 | N11 | C10 | H102 | 132.7° | 60.0° |
| C12 | N11 | C10 | H101 | 12.9° | 60.1° |
| N11 | C12 | H122 | H123 | 120.0° | 120.0° |
| N11 | C12 | H122 | H121 | 120.0° | 120.0° |
| N11 | C12 | H123 | H121 | 120.0° | 120.0° |
| N11 | C10 | C09 | H102 | 120.1° | 120.0° |
| N11 | C10 | C09 | H101 | 120.1° | 119.9° |
| N11 | C10 | C09 | C13 | 56.4° | 95.0° |
| N11 | C10 | C09 | N08 | 123.1° | 85.1° |
| N11 | C10 | H102 | H101 | 119.7° | 120.0° |
| C10 | N11 | C12 | H122 | 180.0° | 60.0° |
| C10 | N11 | C12 | H123 | 60.0° | 60.1° |
| C10 | N11 | C12 | H121 | 60.0° | 179.9° |
| C10 | C09 | C13 | N08 | 179.6° | 179.9° |
| C10 | C09 | C13 | S14 | 180.0° | 179.9° |
| C10 | C09 | N08 | C07 | 179.7° | 180.0° |
| C09 | C10 | H102 | H101 | 119.7° | 120.1° |
| C10 | C09 | C13 | H131 | 0.0° | 0.3° |
| C09 | C10 | N11 | H111 | 12.9° | 56.1° |
| C09 | C13 | S14 | H131 | 180.0° | 179.8° |
| C13 | C09 | N08 | C07 | 0.1° | 0.0° |
| C09 | C13 | S14 | C07 | 0.5° | 0.0° |
| C13 | C09 | C10 | H102 | 176.5° | 145.0° |
| C13 | C09 | C10 | H101 | 63.7° | 25.0° |
| N08 | C09 | C13 | S14 | 0.4° | 0.0° |
| C09 | N08 | C07 | S14 | 0.2° | 0.0° |
| C09 | N08 | C07 | C06 | 179.7° | 180.0° |
| N08 | C09 | C10 | H102 | 3.0° | 34.9° |
| N08 | C09 | C10 | H101 | 116.8° | 155.0° |
| N08 | C09 | C13 | H131 | 179.6° | 179.8° |
| C13 | S14 | C07 | N08 | 0.4° | 0.0° |
| C13 | S14 | C07 | C06 | 179.9° | 180.0° |
| N08 | C07 | S14 | C06 | 179.4° | 180.0° |
| N08 | C07 | C06 | C15 | 151.9° | 180.0° |
| N08 | C07 | C06 | C05 | 27.5° | 0.4° |
| S14 | C07 | C06 | C15 | 27.4° | 0.0° |
| S14 | C07 | C06 | C05 | 153.1° | 179.6° |
| C07 | S14 | C13 | H131 | 179.5° | 179.8° |
| C07 | C06 | C15 | C05 | 179.4° | 179.6° |
| C07 | C06 | C15 | C02 | 179.6° | 180.0° |
| C07 | C06 | C05 | C04 | 179.7° | 180.0° |
| C07 | C06 | C15 | H151 | 0.4° | 0.2° |
| C07 | C06 | C05 | H051 | 0.3° | 0.2° |
| C06 | C15 | C02 | H151 | 180.0° | 179.8° |
| C15 | C06 | C05 | C04 | 0.2° | 0.4° |
| C06 | C15 | C02 | C03 | 0.3° | 0.2° |
| C06 | C15 | C02 | CL01 | 179.8° | 179.8° |
| C15 | C06 | C05 | H051 | 179.8° | 179.8° |
| C05 | C06 | C15 | C02 | 0.2° | 0.4° |
| C06 | C05 | C04 | H051 | 180.0° | 179.8° |
| C06 | C05 | C04 | C03 | 0.3° | 0.2° |
| C05 | C06 | C15 | H151 | 179.8° | 179.8° |
| C06 | C05 | C04 | H041 | 179.7° | 179.8° |
| C15 | C02 | C03 | CL01 | 179.5° | 180.0° |
| C15 | C02 | C03 | C04 | 0.4° | 0.0° |
| C15 | C02 | C03 | H031 | 179.5° | 180.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.5° | 179.9° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C15 | H151 | 179.7° | 180.0° |
| C02 | C03 | C04 | H041 | 179.6° | 180.0° |
| CL01 | C02 | C03 | C04 | 179.9° | 180.0° |
| CL01 | C02 | C15 | H151 | 0.2° | 0.0° |
| CL01 | C02 | C03 | H031 | 0.1° | 0.1° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| H102 | C10 | N11 | H111 | 107.3° | 63.9° |
| H101 | C10 | N11 | H111 | 132.9° | 176.0° |
| H031 | C03 | C04 | H041 | 0.5° | 0.0° |
| H041 | C04 | C05 | H051 | 0.4° | 0.0° |
| H122 | C12 | H123 | H121 | 120.0° | 120.0° |
| H122 | C12 | N11 | H111 | 59.9° | 63.9° |
| H123 | C12 | N11 | H111 | 60.1° | 176.0° |
| H121 | C12 | N11 | H111 | 179.9° | 56.0° |
