73M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | PT1 | sing | 2.00Å | 2.10Å | |
| PT1 | N2 | sing | 2.00Å | 2.06Å | |
| PT1 | CL1 | sing | 2.30Å | 2.12Å | |
| PT1 | O2 | sing | 2.00Å | 2.18Å | |
| N1 | H1 | sing | 0.90Å | 1.00Å | |
| N1 | H2 | sing | 0.90Å | 1.00Å | |
| N2 | H3 | sing | 0.90Å | 1.00Å | |
| N2 | H4 | sing | 0.90Å | 1.00Å | |
| O2 | H5 | sing | 0.86Å | 0.95Å | |
| H6 | N2 | sing | 0.90Å | 1.00Å | |
| H8 | N1 | sing | 0.90Å | 1.00Å | |
| H7 | O2 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | PT1 | N2 | 98.9° | 89.8° |
| N1 | PT1 | CL1 | 94.2° | 90.0° |
| N1 | PT1 | O2 | 176.5° | 179.8° |
| PT1 | N1 | H1 | 109.5° | 110.9° |
| PT1 | N1 | H2 | 109.5° | 110.9° |
| PT1 | N1 | H8 | 109.5° | 110.9° |
| N2 | PT1 | CL1 | 163.0° | 179.7° |
| N2 | PT1 | O2 | 78.3° | 90.5° |
| PT1 | N2 | H3 | 109.5° | 110.9° |
| PT1 | N2 | H4 | 109.5° | 111.1° |
| PT1 | N2 | H6 | 109.4° | 110.9° |
| CL1 | PT1 | O2 | 88.1° | 89.8° |
| PT1 | O2 | H5 | 109.5° | 109.7° |
| PT1 | O2 | H7 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.4° | 107.9° |
| H1 | N1 | H8 | 109.5° | 108.0° |
| H2 | N1 | H8 | 109.5° | 108.0° |
| H3 | N2 | H4 | 109.5° | 107.9° |
| H3 | N2 | H6 | 109.5° | 108.0° |
| H4 | N2 | H6 | 109.5° | 107.9° |
| H5 | O2 | H7 | 109.5° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | PT1 | N2 | CL1 | 139.8° | 6.1° |
| N1 | PT1 | N2 | O2 | 177.8° | 180.0° |
| N1 | PT1 | CL1 | O2 | 177.3° | 180.0° |
| PT1 | N1 | H1 | H2 | 120.0° | 121.7° |
| PT1 | N1 | H1 | H8 | 120.0° | 121.7° |
| PT1 | N1 | H2 | H8 | 120.0° | 121.8° |
| N1 | PT1 | N2 | H3 | 180.0° | 89.0° |
| N1 | PT1 | N2 | H4 | 60.0° | 151.0° |
| N1 | PT1 | O2 | H5 | 180.0° | 143.9° |
| N1 | PT1 | N2 | H6 | 60.0° | 31.0° |
| N1 | PT1 | O2 | H7 | 60.0° | 98.4° |
| N2 | PT1 | CL1 | O2 | 37.1° | 173.9° |
| N2 | PT1 | N1 | H1 | 180.0° | 32.3° |
| N2 | PT1 | N1 | H2 | 60.0° | 87.7° |
| PT1 | N2 | H3 | H4 | 120.0° | 121.9° |
| PT1 | N2 | H3 | H6 | 120.0° | 121.7° |
| PT1 | N2 | H4 | H6 | 120.0° | 121.7° |
| N2 | PT1 | O2 | H5 | 141.2° | 28.5° |
| N2 | PT1 | N1 | H8 | 60.0° | 152.3° |
| N2 | PT1 | O2 | H7 | 98.7° | 89.1° |
| CL1 | PT1 | N1 | H1 | 10.9° | 147.7° |
| CL1 | PT1 | N1 | H2 | 130.9° | 92.3° |
| CL1 | PT1 | N2 | H3 | 40.2° | 95.1° |
| CL1 | PT1 | N2 | H4 | 79.8° | 144.9° |
| CL1 | PT1 | O2 | H5 | 49.1° | 151.5° |
| CL1 | PT1 | N2 | H6 | 160.2° | 24.9° |
| CL1 | PT1 | N1 | H8 | 109.1° | 27.7° |
| CL1 | PT1 | O2 | H7 | 70.9° | 90.8° |
| O2 | PT1 | N1 | H1 | 141.7° | 140.1° |
| O2 | PT1 | N1 | H2 | 98.4° | 99.9° |
| O2 | PT1 | N2 | H3 | 2.2° | 91.0° |
| O2 | PT1 | N2 | H4 | 117.8° | 29.0° |
| PT1 | O2 | H5 | H7 | 120.0° | 119.0° |
| O2 | PT1 | N2 | H6 | 122.2° | 149.0° |
| O2 | PT1 | N1 | H8 | 21.6° | 20.1° |
| H1 | N1 | H2 | H8 | 120.0° | 116.5° |
| H3 | N2 | H4 | H6 | 120.0° | 116.5° |
