M5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F5 | C5 | sing | 1.35Å | 1.37Å | |
| O4 | C4 | doub | 1.22Å | 1.32Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.35Å | 1.43Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | |
| C2 | N1 | sing | 1.34Å | 1.43Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| N1 | CAB | sing | 1.46Å | 1.47Å | |
| NAA | CAM | sing | 1.47Å | 1.42Å | |
| CAB | CAM | sing | 1.53Å | 1.53Å | |
| CAM | CAL | sing | 1.53Å | 1.53Å | |
| CAL | NAJ | sing | 1.47Å | 1.47Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| NAJ | H7 | sing | 1.01Å | 1.00Å | |
| NAJ | H8 | sing | 1.01Å | 1.00Å | |
| NAA | H10 | sing | 1.01Å | 1.00Å | |
| NAA | H11 | sing | 1.01Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C5 | C4 | 117.6° | 120.4° |
| F5 | C5 | C6 | 122.8° | 120.5° |
| O4 | C4 | C5 | 119.9° | 120.3° |
| O4 | C4 | N3 | 120.3° | 120.3° |
| C5 | C4 | N3 | 119.8° | 119.4° |
| C4 | C5 | C6 | 119.6° | 119.1° |
| C4 | N3 | C2 | 121.6° | 120.3° |
| C4 | N3 | H13 | 119.2° | 119.8° |
| C5 | C6 | N1 | 117.5° | 119.6° |
| C5 | C6 | H1 | 121.3° | 120.2° |
| N3 | C2 | N1 | 119.2° | 121.0° |
| N3 | C2 | O2 | 119.4° | 119.5° |
| C2 | N3 | H13 | 119.2° | 119.9° |
| C6 | N1 | C2 | 122.4° | 120.6° |
| C6 | N1 | CAB | 120.6° | 119.7° |
| N1 | C6 | H1 | 121.2° | 120.1° |
| N1 | C2 | O2 | 121.4° | 119.5° |
| C2 | N1 | CAB | 117.0° | 119.7° |
| N1 | CAB | CAM | 112.3° | 109.4° |
| N1 | CAB | H2 | 108.8° | 109.5° |
| N1 | CAB | H3 | 108.8° | 109.5° |
| NAA | CAM | CAB | 114.7° | 109.5° |
| NAA | CAM | CAL | 111.8° | 109.5° |
| NAA | CAM | H4 | 108.2° | 109.5° |
| CAM | NAA | H10 | 109.5° | 111.0° |
| CAM | NAA | H11 | 109.5° | 111.0° |
| CAB | CAM | CAL | 108.0° | 109.4° |
| CAM | CAB | H2 | 108.7° | 109.5° |
| CAM | CAB | H3 | 108.8° | 109.5° |
| CAB | CAM | H4 | 106.9° | 109.5° |
| CAM | CAL | NAJ | 117.3° | 109.4° |
| CAL | CAM | H4 | 106.9° | 109.5° |
| CAM | CAL | H5 | 107.5° | 109.5° |
| CAM | CAL | H6 | 107.5° | 109.5° |
| NAJ | CAL | H5 | 107.5° | 109.5° |
| NAJ | CAL | H6 | 107.5° | 109.5° |
| CAL | NAJ | H7 | 109.5° | 111.0° |
| CAL | NAJ | H8 | 109.5° | 111.0° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H5 | CAL | H6 | 109.5° | 109.5° |
| H7 | NAJ | H8 | 109.5° | 110.9° |
| H10 | NAA | H11 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F5 | C5 | C4 | O4 | 0.1° | 0.0° |
| F5 | C5 | C4 | C6 | 179.5° | 179.7° |
| F5 | C5 | C4 | N3 | 179.8° | 179.8° |
| F5 | C5 | C6 | N1 | 179.7° | 180.0° |
| F5 | C5 | C6 | H1 | 0.2° | 0.1° |
| O4 | C4 | C5 | N3 | 179.9° | 179.8° |
| O4 | C4 | C5 | C6 | 179.6° | 179.7° |
| O4 | C4 | N3 | C2 | 180.0° | 179.7° |
| O4 | C4 | N3 | H13 | 0.0° | 0.1° |
| C5 | C4 | N3 | C2 | 0.2° | 0.4° |
| C4 | C5 | C6 | N1 | 0.3° | 0.2° |
| C4 | C5 | C6 | H1 | 179.7° | 179.8° |
| C5 | C4 | N3 | H13 | 179.8° | 179.8° |
| N3 | C4 | C5 | C6 | 0.3° | 0.4° |
| C4 | N3 | C2 | H13 | 180.0° | 179.8° |
| C4 | N3 | C2 | N1 | 0.6° | 0.2° |
| C4 | N3 | C2 | O2 | 179.7° | 179.8° |
| C5 | C6 | N1 | H1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C5 | C6 | N1 | CAB | 178.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.1° |
| N3 | C2 | N1 | O2 | 179.7° | 179.9° |
| N3 | C2 | N1 | CAB | 178.5° | 180.0° |
| C6 | N1 | C2 | CAB | 177.9° | 180.0° |
| C6 | N1 | C2 | O2 | 179.7° | 180.0° |
| C6 | N1 | CAB | CAM | 110.6° | 90.0° |
| C6 | N1 | CAB | H2 | 9.8° | 150.0° |
| C6 | N1 | CAB | H3 | 129.0° | 30.0° |
| C2 | N1 | CAB | CAM | 67.4° | 90.0° |
| C2 | N1 | C6 | H1 | 179.9° | 179.9° |
| C2 | N1 | CAB | H2 | 172.2° | 30.0° |
| C2 | N1 | CAB | H3 | 53.0° | 150.0° |
| N1 | C2 | N3 | H13 | 179.4° | 180.0° |
| O2 | C2 | N1 | CAB | 1.8° | 0.0° |
| O2 | C2 | N3 | H13 | 0.3° | 0.1° |
| N1 | CAB | CAM | NAA | 73.1° | 55.0° |
| N1 | CAB | CAM | H2 | 120.4° | 120.0° |
| N1 | CAB | CAM | H3 | 120.4° | 120.0° |
| N1 | CAB | CAM | CAL | 161.5° | 175.0° |
| CAB | N1 | C6 | H1 | 2.0° | 0.0° |
| N1 | CAB | H2 | H3 | 118.7° | 120.1° |
| N1 | CAB | CAM | H4 | 46.9° | 65.0° |
| NAA | CAM | CAB | CAL | 125.4° | 120.0° |
| NAA | CAM | CAB | H4 | 119.9° | 120.0° |
| NAA | CAM | CAL | H4 | 118.2° | 120.0° |
| NAA | CAM | CAL | NAJ | 95.6° | 55.0° |
| NAA | CAM | CAB | H2 | 47.4° | 65.0° |
| NAA | CAM | CAB | H3 | 166.5° | 175.0° |
| NAA | CAM | CAL | H5 | 25.6° | 65.0° |
| NAA | CAM | CAL | H6 | 143.3° | 175.0° |
| CAM | NAA | H10 | H11 | 120.0° | 123.9° |
| CAB | CAM | CAL | H4 | 114.7° | 120.0° |
| CAB | CAM | CAL | NAJ | 137.4° | 175.0° |
| CAM | CAB | H2 | H3 | 118.7° | 120.0° |
| CAB | CAM | CAL | H5 | 101.5° | 55.0° |
| CAB | CAM | CAL | H6 | 16.2° | 65.0° |
| CAB | CAM | NAA | H10 | 180.0° | 64.0° |
| CAB | CAM | NAA | H11 | 60.0° | 60.0° |
| CAM | CAL | NAJ | H5 | 121.1° | 120.0° |
| CAM | CAL | NAJ | H6 | 121.1° | 120.0° |
| CAL | CAM | CAB | H2 | 78.0° | 55.0° |
| CAL | CAM | CAB | H3 | 41.1° | 65.0° |
| CAM | CAL | H5 | H6 | 116.4° | 120.1° |
| CAM | CAL | NAJ | H7 | 180.0° | 180.0° |
| CAM | CAL | NAJ | H8 | 60.0° | 56.1° |
| CAL | CAM | NAA | H10 | 56.7° | 176.1° |
| CAL | CAM | NAA | H11 | 176.7° | 60.0° |
| NAJ | CAL | CAM | H4 | 22.7° | 65.0° |
| NAJ | CAL | H5 | H6 | 116.4° | 120.0° |
| CAL | NAJ | H7 | H8 | 120.0° | 123.9° |
| H2 | CAB | CAM | H4 | 167.3° | 175.0° |
| H3 | CAB | CAM | H4 | 73.5° | 55.0° |
| H4 | CAM | CAL | H5 | 143.8° | 175.0° |
| H4 | CAM | CAL | H6 | 98.4° | 54.9° |
| H4 | CAM | NAA | H10 | 60.8° | 56.0° |
| H4 | CAM | NAA | H11 | 59.2° | 180.0° |
| H5 | CAL | NAJ | H7 | 58.9° | 60.0° |
| H5 | CAL | NAJ | H8 | 178.9° | 176.1° |
| H6 | CAL | NAJ | H7 | 58.9° | 60.0° |
| H6 | CAL | NAJ | H8 | 61.2° | 63.8° |
