CPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PT1 | N1 | sing | 2.02Å | 2.01Å | |
| PT1 | N2 | sing | 2.02Å | 2.00Å | |
| N1 | H11 | sing | 0.90Å | 1.00Å | |
| N1 | H12 | sing | 0.90Å | 1.00Å | |
| N1 | H13 | sing | 0.90Å | 1.00Å | |
| N2 | H21 | sing | 0.90Å | 1.00Å | |
| N2 | H22 | sing | 0.90Å | 1.00Å | |
| N2 | H23 | sing | 0.90Å | 1.00Å | |
| CL2 | PT1 | sing | 2.30Å | 1.23Å | |
| CL1 | PT1 | sing | 2.30Å | 1.47Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | PT1 | N2 | 89.0° | 85.3° |
| PT1 | N1 | H11 | 109.5° | 110.9° |
| PT1 | N1 | H12 | 109.5° | 110.8° |
| PT1 | N1 | H13 | 109.5° | 110.8° |
| N1 | PT1 | CL2 | 170.3° | 176.1° |
| N1 | PT1 | CL1 | 89.8° | 92.2° |
| PT1 | N2 | H21 | 109.5° | 110.8° |
| PT1 | N2 | H22 | 109.4° | 111.0° |
| PT1 | N2 | H23 | 109.4° | 110.8° |
| N2 | PT1 | CL2 | 100.5° | 92.2° |
| N2 | PT1 | CL1 | 178.5° | 176.1° |
| H11 | N1 | H12 | 109.5° | 108.1° |
| H11 | N1 | H13 | 109.4° | 108.0° |
| H12 | N1 | H13 | 109.5° | 108.1° |
| H21 | N2 | H22 | 109.5° | 108.0° |
| H21 | N2 | H23 | 109.5° | 108.1° |
| H22 | N2 | H23 | 109.5° | 108.0° |
| CL2 | PT1 | CL1 | 80.7° | 90.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | PT1 | N2 | CL2 | 178.3° | 177.0° |
| N1 | PT1 | N2 | CL1 | 37.9° | 50.7° |
| PT1 | N1 | H11 | H12 | 120.0° | 121.6° |
| PT1 | N1 | H11 | H13 | 120.0° | 121.6° |
| PT1 | N1 | H12 | H13 | 120.0° | 121.6° |
| N1 | PT1 | N2 | H21 | 180.0° | 92.8° |
| N1 | PT1 | N2 | H22 | 60.0° | 27.2° |
| N1 | PT1 | N2 | H23 | 60.0° | 147.2° |
| N1 | PT1 | CL2 | CL1 | 10.9° | 132.7° |
| N2 | PT1 | N1 | H11 | 180.0° | 45.2° |
| N2 | PT1 | N1 | H12 | 60.0° | 165.2° |
| N2 | PT1 | N1 | H13 | 60.0° | 74.8° |
| PT1 | N2 | H21 | H22 | 120.0° | 121.8° |
| PT1 | N2 | H21 | H23 | 120.0° | 121.6° |
| PT1 | N2 | H22 | H23 | 119.9° | 121.7° |
| N2 | PT1 | CL2 | CL1 | 179.1° | 177.1° |
| H11 | N1 | H12 | H13 | 119.9° | 116.7° |
| H11 | N1 | PT1 | CL2 | 9.9° | 95.6° |
| H11 | N1 | PT1 | CL1 | 0.9° | 131.8° |
| H12 | N1 | PT1 | CL2 | 110.1° | 144.5° |
| H12 | N1 | PT1 | CL1 | 120.9° | 11.8° |
| H13 | N1 | PT1 | CL2 | 129.9° | 24.4° |
| H13 | N1 | PT1 | CL1 | 119.0° | 108.3° |
| H21 | N2 | H22 | H23 | 120.0° | 116.7° |
| H21 | N2 | PT1 | CL2 | 1.7° | 90.2° |
| H21 | N2 | PT1 | CL1 | 142.1° | 42.0° |
| H22 | N2 | PT1 | CL2 | 121.7° | 149.7° |
| H22 | N2 | PT1 | CL1 | 22.1° | 78.0° |
| H23 | N2 | PT1 | CL2 | 118.3° | 29.7° |
| H23 | N2 | PT1 | CL1 | 97.9° | 162.0° |
