K94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.40Å | 1.38Å | |
| C6 | C4 | sing | 1.53Å | 1.53Å | |
| C7 | C4 | sing | 1.53Å | 1.54Å | |
| C7 | F2 | sing | 1.40Å | 1.37Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | O2 | sing | 1.34Å | 1.33Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | C4 | 114.8° | 109.5° |
| F1 | C7 | F2 | 112.1° | 109.5° |
| F1 | C7 | H14 | 108.9° | 109.4° |
| C6 | C4 | C7 | 109.7° | 109.5° |
| C6 | C4 | C5 | 108.3° | 109.5° |
| C6 | C4 | C3 | 113.5° | 109.5° |
| C4 | C6 | H8 | 109.5° | 109.4° |
| C4 | C6 | H9 | 109.4° | 109.4° |
| C4 | C6 | H10 | 109.5° | 109.4° |
| C4 | C7 | F2 | 104.9° | 109.5° |
| C7 | C4 | C5 | 112.3° | 109.4° |
| C7 | C4 | C3 | 103.4° | 109.5° |
| C4 | C7 | H14 | 106.8° | 109.4° |
| F2 | C7 | H14 | 109.0° | 109.5° |
| C5 | C4 | C3 | 109.6° | 109.5° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| C4 | C5 | H12 | 109.5° | 109.5° |
| C4 | C5 | H13 | 109.5° | 109.5° |
| C4 | C3 | C1 | 115.0° | 109.5° |
| C4 | C3 | H6 | 108.1° | 109.5° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| N1 | C1 | C3 | 111.6° | 109.5° |
| N1 | C1 | C2 | 109.0° | 109.5° |
| N1 | C1 | H2 | 109.8° | 109.4° |
| C1 | N1 | H3 | 109.5° | 111.0° |
| C1 | N1 | H4 | 109.5° | 111.0° |
| C3 | C1 | C2 | 107.4° | 109.5° |
| C3 | C1 | H2 | 109.3° | 109.5° |
| C1 | C3 | H6 | 108.1° | 109.5° |
| C1 | C3 | H7 | 108.1° | 109.5° |
| C1 | C2 | O1 | 121.1° | 120.0° |
| C1 | C2 | O2 | 120.0° | 120.0° |
| C2 | C1 | H2 | 109.7° | 109.5° |
| O1 | C2 | O2 | 118.9° | 120.0° |
| C2 | O2 | H1 | 109.5° | 117.0° |
| H3 | N1 | H4 | 109.5° | 110.9° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H8 | C6 | H10 | 109.4° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.6° |
| H11 | C5 | H12 | 109.5° | 109.4° |
| H11 | C5 | H13 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | C4 | C6 | 38.9° | 180.0° |
| F1 | C7 | C4 | F2 | 123.5° | 120.1° |
| F1 | C7 | C4 | H14 | 120.8° | 119.9° |
| F1 | C7 | F2 | H14 | 120.6° | 120.0° |
| F1 | C7 | C4 | C5 | 81.6° | 60.1° |
| F1 | C7 | C4 | C3 | 160.3° | 59.9° |
| C6 | C4 | C7 | C5 | 120.5° | 120.0° |
| C6 | C4 | C7 | C3 | 121.4° | 120.0° |
| C6 | C4 | C7 | F2 | 162.4° | 60.0° |
| C6 | C4 | C5 | C3 | 124.3° | 120.0° |
| C6 | C4 | C3 | C1 | 40.5° | 53.3° |
| C6 | C4 | C3 | H6 | 161.3° | 173.3° |
| C6 | C4 | C3 | H7 | 80.3° | 66.7° |
| C4 | C6 | H8 | H9 | 120.0° | 120.0° |
| C4 | C6 | H8 | H10 | 120.0° | 119.9° |
| C4 | C6 | H9 | H10 | 120.0° | 120.0° |
| C6 | C4 | C5 | H11 | 180.0° | 160.9° |
| C6 | C4 | C5 | H12 | 60.0° | 79.1° |
| C6 | C4 | C5 | H13 | 60.0° | 41.0° |
| C6 | C4 | C7 | H14 | 81.9° | 60.0° |
| C4 | C7 | F2 | H14 | 114.2° | 120.0° |
| C7 | C4 | C5 | C3 | 114.3° | 120.0° |
| C7 | C4 | C3 | C1 | 159.3° | 173.3° |
| C7 | C4 | C3 | H6 | 79.9° | 66.6° |
| C7 | C4 | C3 | H7 | 38.5° | 53.3° |
| C7 | C4 | C6 | H8 | 180.0° | 60.0° |
| C7 | C4 | C6 | H9 | 60.0° | 60.0° |
| C7 | C4 | C6 | H10 | 60.0° | 179.9° |
| C7 | C4 | C5 | H11 | 58.7° | 79.1° |
| C7 | C4 | C5 | H12 | 178.6° | 40.9° |
| C7 | C4 | C5 | H13 | 61.3° | 160.9° |
| F2 | C7 | C4 | C5 | 41.9° | 60.0° |
| F2 | C7 | C4 | C3 | 76.2° | 180.0° |
| C5 | C4 | C3 | C1 | 80.7° | 66.7° |
| C5 | C4 | C3 | H6 | 40.0° | 53.3° |
| C5 | C4 | C3 | H7 | 158.5° | 173.3° |
| C5 | C4 | C6 | H8 | 57.1° | 60.0° |
| C5 | C4 | C6 | H9 | 177.1° | 180.0° |
| C5 | C4 | C6 | H10 | 62.9° | 60.0° |
| C4 | C5 | H11 | H12 | 120.0° | 120.0° |
| C4 | C5 | H11 | H13 | 120.0° | 120.0° |
| C4 | C5 | H12 | H13 | 120.0° | 120.0° |
| C5 | C4 | C7 | H14 | 157.5° | 180.0° |
| C4 | C3 | C1 | N1 | 79.1° | 64.8° |
| C4 | C3 | C1 | H6 | 120.8° | 120.0° |
| C4 | C3 | C1 | H7 | 120.8° | 120.0° |
| C4 | C3 | C1 | C2 | 161.5° | 175.2° |
| C4 | C3 | C1 | H2 | 42.6° | 55.1° |
| C4 | C3 | H6 | H7 | 117.5° | 120.0° |
| C3 | C4 | C6 | H8 | 64.9° | 180.0° |
| C3 | C4 | C6 | H9 | 55.1° | 60.0° |
| C3 | C4 | C6 | H10 | 175.1° | 60.0° |
| C3 | C4 | C5 | H11 | 55.7° | 40.9° |
| C3 | C4 | C5 | H12 | 64.3° | 160.9° |
| C3 | C4 | C5 | H13 | 175.7° | 79.1° |
| C3 | C4 | C7 | H14 | 39.4° | 60.0° |
| N1 | C1 | C3 | C2 | 119.4° | 120.0° |
| N1 | C1 | C3 | H2 | 121.7° | 120.0° |
| N1 | C1 | C2 | H2 | 120.3° | 120.0° |
| N1 | C1 | C2 | O1 | 30.5° | 20.0° |
| N1 | C1 | C2 | O2 | 148.7° | 159.7° |
| C1 | N1 | H3 | H4 | 120.0° | 123.9° |
| N1 | C1 | C3 | H6 | 160.1° | 55.2° |
| N1 | C1 | C3 | H7 | 41.7° | 175.1° |
| C3 | C1 | C2 | H2 | 118.7° | 120.0° |
| C3 | C1 | C2 | O1 | 151.5° | 100.0° |
| C3 | C1 | C2 | O2 | 27.7° | 80.3° |
| C3 | C1 | N1 | H3 | 180.0° | 30.3° |
| C3 | C1 | N1 | H4 | 60.0° | 93.6° |
| C1 | C3 | H6 | H7 | 117.5° | 120.0° |
| C1 | C2 | O1 | O2 | 179.2° | 179.7° |
| C1 | C2 | O2 | H1 | 179.3° | 179.7° |
| C2 | C1 | N1 | H3 | 61.5° | 89.6° |
| C2 | C1 | N1 | H4 | 58.5° | 146.5° |
| C2 | C1 | C3 | H6 | 40.7° | 64.8° |
| C2 | C1 | C3 | H7 | 77.7° | 55.2° |
| O1 | C2 | O2 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H2 | 89.8° | 140.0° |
| O2 | C2 | C1 | H2 | 91.0° | 39.8° |
| H2 | C1 | N1 | H3 | 58.6° | 150.4° |
| H2 | C1 | N1 | H4 | 178.6° | 26.5° |
| H2 | C1 | C3 | H6 | 78.2° | 175.1° |
| H2 | C1 | C3 | H7 | 163.4° | 64.9° |
| H8 | C6 | H9 | H10 | 120.0° | 120.0° |
| H11 | C5 | H12 | H13 | 120.0° | 120.0° |
