I4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.80Å | 1.79Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.43Å | |
| N2 | C4 | sing | 1.46Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | CL2 | sing | 1.80Å | 1.79Å | |
| N2 | N3 | sing | 1.29Å | 1.39Å | |
| N3 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 110.8° | 109.5° |
| CL1 | C1 | H1 | 109.1° | 109.5° |
| CL1 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | N1 | 112.0° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| C1 | C2 | H3 | 108.8° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.4° |
| C2 | N1 | C3 | 123.7° | 120.0° |
| N1 | C2 | H3 | 108.8° | 109.5° |
| N1 | C2 | H4 | 108.9° | 109.5° |
| C2 | N1 | H5 | 118.1° | 120.0° |
| N1 | C3 | O1 | 122.0° | 120.0° |
| N1 | C3 | N2 | 118.3° | 120.0° |
| C3 | N1 | H5 | 118.2° | 120.0° |
| O1 | C3 | N2 | 119.7° | 120.0° |
| C3 | N2 | C4 | 122.2° | 120.0° |
| C3 | N2 | N3 | 116.7° | 120.0° |
| N2 | C4 | C5 | 111.7° | 109.5° |
| C4 | N2 | N3 | 121.1° | 120.0° |
| N2 | C4 | H6 | 108.9° | 109.5° |
| N2 | C4 | H7 | 108.9° | 109.5° |
| C4 | C5 | CL2 | 111.0° | 109.5° |
| C5 | C4 | H6 | 108.9° | 109.4° |
| C5 | C4 | H7 | 108.9° | 109.5° |
| C4 | C5 | H8 | 109.1° | 109.4° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| CL2 | C5 | H8 | 109.1° | 109.5° |
| CL2 | C5 | H9 | 109.1° | 109.5° |
| N2 | N3 | O2 | 116.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | H1 | 120.2° | 120.0° |
| CL1 | C1 | C2 | H2 | 120.2° | 120.0° |
| CL1 | C1 | C2 | N1 | 167.3° | 180.0° |
| CL1 | C1 | H1 | H2 | 119.4° | 120.0° |
| CL1 | C1 | C2 | H3 | 46.9° | 60.0° |
| CL1 | C1 | C2 | H4 | 72.3° | 60.0° |
| C1 | C2 | N1 | H3 | 120.4° | 120.1° |
| C1 | C2 | N1 | H4 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 72.8° | 180.0° |
| C2 | C1 | H1 | H2 | 119.4° | 120.0° |
| C1 | C2 | H3 | H4 | 118.8° | 120.0° |
| C1 | C2 | N1 | H5 | 107.2° | 0.0° |
| C2 | N1 | C3 | H5 | 180.0° | 180.0° |
| C2 | N1 | C3 | O1 | 0.0° | 0.0° |
| C2 | N1 | C3 | N2 | 179.1° | 180.0° |
| N1 | C2 | C1 | H1 | 72.5° | 60.0° |
| N1 | C2 | C1 | H2 | 47.0° | 60.0° |
| N1 | C2 | H3 | H4 | 118.9° | 120.0° |
| N1 | C3 | O1 | N2 | 179.1° | 180.0° |
| N1 | C3 | N2 | C4 | 177.7° | 180.0° |
| N1 | C3 | N2 | N3 | 3.1° | 0.0° |
| C3 | N1 | C2 | H3 | 166.8° | 59.9° |
| C3 | N1 | C2 | H4 | 47.5° | 60.0° |
| O1 | C3 | N2 | C4 | 3.2° | 0.0° |
| O1 | C3 | N2 | N3 | 176.1° | 179.9° |
| O1 | C3 | N1 | H5 | 180.0° | 179.9° |
| C3 | N2 | C4 | N3 | 179.2° | 180.0° |
| C3 | N2 | C4 | C5 | 99.0° | 90.0° |
| C3 | N2 | N3 | O2 | 178.0° | 180.0° |
| N2 | C3 | N1 | H5 | 0.9° | 0.0° |
| C3 | N2 | C4 | H6 | 140.6° | 150.0° |
| C3 | N2 | C4 | H7 | 21.3° | 30.0° |
| N2 | C4 | C5 | H6 | 120.4° | 120.0° |
| N2 | C4 | C5 | H7 | 120.3° | 120.0° |
| N2 | C4 | C5 | CL2 | 178.9° | 180.0° |
| C4 | N2 | N3 | O2 | 1.3° | 0.0° |
| N2 | C4 | H6 | H7 | 119.0° | 120.1° |
| N2 | C4 | C5 | H8 | 58.7° | 60.0° |
| N2 | C4 | C5 | H9 | 60.9° | 60.0° |
| C4 | C5 | CL2 | H8 | 120.2° | 119.9° |
| C4 | C5 | CL2 | H9 | 120.2° | 120.0° |
| C5 | C4 | N2 | N3 | 80.2° | 90.0° |
| C5 | C4 | H6 | H7 | 118.9° | 120.0° |
| C4 | C5 | H8 | H9 | 119.3° | 120.0° |
| CL2 | C5 | C4 | H6 | 60.7° | 60.0° |
| CL2 | C5 | C4 | H7 | 58.6° | 60.0° |
| CL2 | C5 | H8 | H9 | 119.3° | 120.0° |
| N3 | N2 | C4 | H6 | 40.1° | 30.0° |
| N3 | N2 | C4 | H7 | 159.4° | 150.1° |
| H1 | C1 | C2 | H3 | 167.1° | 180.0° |
| H1 | C1 | C2 | H4 | 47.9° | 60.0° |
| H2 | C1 | C2 | H3 | 73.3° | 60.0° |
| H2 | C1 | C2 | H4 | 167.4° | 180.0° |
| H3 | C2 | N1 | H5 | 13.2° | 120.1° |
| H4 | C2 | N1 | H5 | 132.4° | 120.0° |
| H6 | C4 | C5 | H8 | 179.0° | 180.0° |
| H6 | C4 | C5 | H9 | 59.5° | 60.0° |
| H7 | C4 | C5 | H8 | 61.7° | 60.0° |
| H7 | C4 | C5 | H9 | 178.8° | 180.0° |
