Table 3. Average bond lengths and angles for PETN–CH, PETN–PO compared with PETN–CNH3Cl, PETN–CNH3Br, and PETN20.
| Average bond lengths (Å) | |||||
| Bond type | PETN–CH | PETN–PO | PETN–CNH3Cl | PETN–CNH3Br | PETN |
| C–C | 1.526(4) | N/A | 1.529(2) | 1.529(2) | 1.532 |
| P–C | N/A | 1.824(5) | N/A | N/A | N/A |
| P–O | N/A | 1.495(4) | N/A | N/A | N/A |
| C–Namine | N/A | N/A | 1.487(2) | 1.567(2) | N/A |
| C–O | 1.451(4) | 1.437(6) | 1.431(2) | 1.451(2) | 1.446 |
| Nnitro–Obridge | 1.392(4) | 1.426(6) | 1.396(2) | 1.386(2) | 1.401 |
| Nnitro–Oterminal | 1.192(4) | 1.193(6) | 1.195(2) | 1.210(2) | 1.199 |
| Average angle (°) | |||||
| Angle type | PETN–CH | PETN–PO | PETN–CNH3Cl | PETN–CNH3Br | PETN |
| C–C–Namine | N/A | N/A | 109.4(3) | 107.7(2) | N/A |
| C–P–O | N/A | 114.4(2) | N/A | N/A | N/A |
| C–C–Obridge | 106.6(2) | N/A | 108.8(3) | 108.0(2) | 106.8 |
| P–C–Obridge | N/A | 104.5(3) | N/A | N/A | N/A |
| C–Obridge–Nnitro | 114.6(2) | 113.0(3) | 112.8(3) | 113.6(2) | 113.0 |
| Obridge–N–Oterminal | 115.6(3) | 114.8(4) | 114.9(3) | 115.1(2) | 115.2 |