4WR
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 | 1.37Å | |
| C4 | C5 | sing | 1.42Å | 1.39Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| N3 | C2 | sing | 1.35Å | 1.30Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| N1 | CAB | sing | 1.47Å | 1.44Å | |
| CAL | NAJ | sing | 1.47Å | 1.43Å | |
| CAL | CAM | sing | 1.53Å | 1.48Å | |
| CAB | CAM | sing | 1.53Å | 1.54Å | |
| CAM | NAA | sing | 1.47Å | 1.46Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| NAA | H6 | sing | 1.01Å | 1.00Å | |
| NAA | H7 | sing | 1.01Å | 1.00Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| NAJ | H11 | sing | 1.01Å | 1.00Å | |
| NAJ | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C5 | C4 | 117.8° | 120.4° |
| F5 | C5 | C6 | 124.4° | 120.5° |
| O4 | C4 | C5 | 120.1° | 120.3° |
| O4 | C4 | N3 | 120.4° | 120.2° |
| C5 | C4 | N3 | 119.4° | 119.4° |
| C4 | C5 | C6 | 117.8° | 119.1° |
| C4 | N3 | C2 | 122.5° | 120.3° |
| C4 | N3 | H2 | 118.7° | 119.9° |
| C5 | C6 | N1 | 118.9° | 119.7° |
| C5 | C6 | H1 | 120.6° | 120.2° |
| N3 | C2 | N1 | 120.3° | 121.0° |
| N3 | C2 | O2 | 118.2° | 119.5° |
| C2 | N3 | H2 | 118.7° | 119.8° |
| C6 | N1 | C2 | 121.0° | 120.6° |
| C6 | N1 | CAB | 122.0° | 119.7° |
| N1 | C6 | H1 | 120.6° | 120.1° |
| N1 | C2 | O2 | 121.4° | 119.5° |
| C2 | N1 | CAB | 117.0° | 119.7° |
| N1 | CAB | CAM | 107.5° | 109.5° |
| N1 | CAB | H3 | 109.9° | 109.5° |
| N1 | CAB | H4 | 109.9° | 109.4° |
| NAJ | CAL | CAM | 110.8° | 109.4° |
| NAJ | CAL | H9 | 109.1° | 109.5° |
| NAJ | CAL | H10 | 109.1° | 109.4° |
| CAL | NAJ | H11 | 109.5° | 111.0° |
| CAL | NAJ | H12 | 109.4° | 111.0° |
| CAL | CAM | CAB | 112.6° | 109.4° |
| CAL | CAM | NAA | 111.0° | 109.5° |
| CAL | CAM | H5 | 106.3° | 109.5° |
| CAM | CAL | H9 | 109.2° | 109.5° |
| CAM | CAL | H10 | 109.2° | 109.5° |
| CAB | CAM | NAA | 114.2° | 109.5° |
| CAM | CAB | H3 | 110.0° | 109.5° |
| CAM | CAB | H4 | 110.0° | 109.5° |
| CAB | CAM | H5 | 105.6° | 109.5° |
| NAA | CAM | H5 | 106.5° | 109.5° |
| CAM | NAA | H6 | 109.5° | 111.0° |
| CAM | NAA | H7 | 109.4° | 111.0° |
| H3 | CAB | H4 | 109.5° | 109.5° |
| H6 | NAA | H7 | 109.5° | 111.0° |
| H9 | CAL | H10 | 109.5° | 109.5° |
| H11 | NAJ | H12 | 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° | 0.3° |
| F5 | C5 | C4 | C6 | 179.7° | 179.8° |
| F5 | C5 | C4 | N3 | 179.8° | 179.9° |
| F5 | C5 | C6 | N1 | 179.9° | 179.7° |
| F5 | C5 | C6 | H1 | 0.1° | 0.2° |
| O4 | C4 | C5 | N3 | 179.8° | 179.7° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| O4 | C4 | N3 | C2 | 179.8° | 179.8° |
| O4 | C4 | N3 | H2 | 0.2° | 0.4° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C4 | C5 | C6 | N1 | 0.2° | 0.5° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C5 | C4 | N3 | H2 | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | N3 | C2 | H2 | 180.0° | 179.9° |
| C4 | N3 | C2 | N1 | 0.5° | 0.1° |
| C4 | N3 | C2 | O2 | 179.5° | 179.8° |
| C5 | C6 | N1 | H1 | 180.0° | 179.5° |
| C5 | C6 | N1 | C2 | 0.0° | 0.5° |
| C5 | C6 | N1 | CAB | 178.6° | 179.5° |
| N3 | C2 | N1 | C6 | 0.4° | 0.3° |
| N3 | C2 | N1 | O2 | 179.9° | 179.7° |
| N3 | C2 | N1 | CAB | 179.1° | 179.7° |
| C6 | N1 | C2 | CAB | 178.7° | 180.0° |
| C6 | N1 | C2 | O2 | 179.7° | 180.0° |
| C6 | N1 | CAB | CAM | 112.2° | 90.0° |
| C6 | N1 | CAB | H3 | 7.5° | 30.0° |
| C6 | N1 | CAB | H4 | 128.1° | 150.0° |
| C2 | N1 | CAB | CAM | 66.5° | 90.0° |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| N1 | C2 | N3 | H2 | 179.5° | 180.0° |
| C2 | N1 | CAB | H3 | 173.8° | 150.0° |
| C2 | N1 | CAB | H4 | 53.2° | 30.0° |
| O2 | C2 | N1 | CAB | 1.0° | 0.0° |
| O2 | C2 | N3 | H2 | 0.5° | 0.4° |
| N1 | CAB | CAM | CAL | 64.6° | 175.0° |
| N1 | CAB | CAM | H3 | 119.7° | 120.0° |
| N1 | CAB | CAM | H4 | 119.7° | 120.0° |
| N1 | CAB | CAM | NAA | 167.6° | 55.0° |
| CAB | N1 | C6 | H1 | 1.4° | 0.0° |
| N1 | CAB | H3 | H4 | 120.9° | 120.0° |
| N1 | CAB | CAM | H5 | 51.0° | 65.0° |
| NAJ | CAL | CAM | H9 | 120.2° | 120.0° |
| NAJ | CAL | CAM | H10 | 120.2° | 120.0° |
| NAJ | CAL | CAM | CAB | 103.9° | 175.0° |
| NAJ | CAL | CAM | NAA | 25.6° | 55.0° |
| NAJ | CAL | CAM | H5 | 141.0° | 65.0° |
| NAJ | CAL | H9 | H10 | 119.4° | 119.9° |
| CAL | NAJ | H11 | H12 | 120.0° | 123.9° |
| CAL | CAM | CAB | NAA | 127.8° | 120.0° |
| CAL | CAM | CAB | H5 | 115.5° | 120.0° |
| CAL | CAM | NAA | H5 | 115.3° | 120.0° |
| CAL | CAM | CAB | H3 | 55.1° | 65.0° |
| CAL | CAM | CAB | H4 | 175.8° | 55.0° |
| CAL | CAM | NAA | H6 | 180.0° | 60.0° |
| CAL | CAM | NAA | H7 | 60.0° | 176.1° |
| CAM | CAL | H9 | H10 | 119.4° | 120.1° |
| CAM | CAL | NAJ | H11 | 180.0° | 56.0° |
| CAM | CAL | NAJ | H12 | 60.0° | 180.0° |
| CAB | CAM | NAA | H5 | 116.1° | 120.0° |
| CAM | CAB | H3 | H4 | 120.9° | 120.0° |
| CAB | CAM | NAA | H6 | 51.4° | 60.0° |
| CAB | CAM | NAA | H7 | 171.4° | 63.9° |
| CAB | CAM | CAL | H9 | 16.3° | 65.0° |
| CAB | CAM | CAL | H10 | 135.9° | 55.0° |
| NAA | CAM | CAB | H3 | 72.7° | 175.0° |
| NAA | CAM | CAB | H4 | 47.9° | 65.0° |
| CAM | NAA | H6 | H7 | 120.0° | 123.9° |
| NAA | CAM | CAL | H9 | 145.8° | 175.0° |
| NAA | CAM | CAL | H10 | 94.6° | 65.0° |
| H3 | CAB | CAM | H5 | 170.7° | 55.0° |
| H4 | CAB | CAM | H5 | 68.7° | 175.0° |
| H5 | CAM | NAA | H6 | 64.7° | 180.0° |
| H5 | CAM | NAA | H7 | 55.3° | 56.1° |
| H5 | CAM | CAL | H9 | 98.8° | 55.0° |
| H5 | CAM | CAL | H10 | 20.8° | 175.0° |
| H9 | CAL | NAJ | H11 | 59.8° | 64.0° |
| H9 | CAL | NAJ | H12 | 60.2° | 59.9° |
| H10 | CAL | NAJ | H11 | 59.8° | 176.0° |
| H10 | CAL | NAJ | H12 | 179.8° | 60.0° |
