YPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PT2 | I2 | sing | 2.59Å | 2.30Å | |
| PT2 | N3 | sing | 2.05Å | 2.46Å | |
| PT2 | I1 | sing | 2.59Å | 2.49Å | |
| N3 | H1 | sing | 0.90Å | 1.00Å | |
| N3 | H2 | sing | 0.90Å | 1.00Å | |
| PT2 | N1 | sing | 2.05Å | 18.89Å | |
| N1 | H3 | sing | 0.90Å | 0.00Å | |
| N1 | H4 | sing | 0.90Å | 0.00Å | |
| H5 | N1 | sing | 0.90Å | 0.00Å | |
| H6 | N3 | sing | 0.90Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I2 | PT2 | N3 | 91.0° | 91.0° |
| I2 | PT2 | I1 | 90.0° | 91.6° |
| I2 | PT2 | N1 | 95.4° | 176.2° |
| N3 | PT2 | I1 | 178.0° | 176.2° |
| PT2 | N3 | H1 | 109.5° | 110.9° |
| PT2 | N3 | H2 | 109.5° | 110.9° |
| N3 | PT2 | N1 | 118.0° | 86.2° |
| PT2 | N3 | H6 | 109.4° | 110.9° |
| I1 | PT2 | N1 | 60.2° | 91.0° |
| H1 | N3 | H2 | 109.5° | 108.0° |
| H1 | N3 | H6 | 109.5° | 108.0° |
| H2 | N3 | H6 | 109.4° | 108.0° |
| PT2 | N1 | H3 | 90.0° | 110.9° |
| PT2 | N1 | H4 | 90.0° | 111.0° |
| PT2 | N1 | H5 | 90.0° | 110.9° |
| H3 | N1 | H4 | 90.0° | 108.0° |
| H3 | N1 | H5 | 90.0° | 107.9° |
| H4 | N1 | H5 | 90.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I2 | PT2 | N3 | I1 | 119.2° | 132.7° |
| I2 | PT2 | N3 | N1 | 96.6° | 177.3° |
| I2 | PT2 | I1 | N1 | 96.2° | 177.2° |
| I2 | PT2 | N3 | H1 | 180.0° | 47.6° |
| I2 | PT2 | N3 | H2 | 60.0° | 167.6° |
| I2 | PT2 | N1 | H3 | 90.0° | 134.5° |
| I2 | PT2 | N1 | H4 | 90.0° | 105.5° |
| I2 | PT2 | N1 | H5 | 90.0° | 14.5° |
| I2 | PT2 | N3 | H6 | 60.0° | 72.5° |
| N3 | PT2 | I1 | N1 | 23.0° | 44.5° |
| PT2 | N3 | H1 | H2 | 120.0° | 121.7° |
| PT2 | N3 | H1 | H6 | 120.0° | 121.7° |
| PT2 | N3 | H2 | H6 | 120.0° | 121.7° |
| N3 | PT2 | N1 | H3 | 90.0° | 178.9° |
| N3 | PT2 | N1 | H4 | 90.0° | 61.1° |
| N3 | PT2 | N1 | H5 | 90.0° | 58.9° |
| I1 | PT2 | N3 | H1 | 60.8° | 85.2° |
| I1 | PT2 | N3 | H2 | 59.2° | 34.8° |
| I1 | PT2 | N1 | H3 | 90.0° | 1.6° |
| I1 | PT2 | N1 | H4 | 90.0° | 121.6° |
| I1 | PT2 | N1 | H5 | 90.0° | 118.4° |
| I1 | PT2 | N3 | H6 | 179.2° | 154.8° |
| H1 | N3 | H2 | H6 | 120.0° | 116.6° |
| H1 | N3 | PT2 | N1 | 83.4° | 129.8° |
| H2 | N3 | PT2 | N1 | 36.6° | 9.8° |
| PT2 | N1 | H3 | H4 | 90.0° | 121.8° |
| PT2 | N1 | H3 | H5 | 90.0° | 121.7° |
| PT2 | N1 | H4 | H5 | 90.0° | 121.7° |
| N1 | PT2 | N3 | H6 | 156.6° | 110.2° |
| H3 | N1 | H4 | H5 | 90.0° | 116.5° |
