PDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CP1 | CP2 | doub | 1.39Å | 1.39Å | Aromatic |
| CP1 | CP6 | sing | 1.39Å | 1.38Å | Aromatic |
| CP1 | NP1 | sing | 1.40Å | 1.44Å | |
| CP2 | CP3 | sing | 1.38Å | 1.40Å | Aromatic |
| CP2 | HP2 | sing | 1.08Å | 1.10Å | |
| CP3 | CP4 | doub | 1.39Å | 1.39Å | Aromatic |
| CP3 | HP3 | sing | 1.08Å | 1.10Å | |
| CP4 | CP5 | sing | 1.39Å | 1.42Å | Aromatic |
| CP4 | NP2 | sing | 1.40Å | 1.41Å | |
| CP5 | CP6 | doub | 1.38Å | 1.42Å | Aromatic |
| CP5 | HP5 | sing | 1.08Å | 1.10Å | |
| CP6 | HP6 | sing | 1.08Å | 1.10Å | |
| CP7 | CP8 | sing | 1.53Å | 1.55Å | |
| CP7 | NP2 | sing | 1.46Å | 1.34Å | |
| CP7 | OP3 | sing | 1.43Å | 1.24Å | |
| CP7 | HP7 | sing | 1.09Å | 1.12Å | |
| CP8 | CP9 | sing | 1.53Å | 1.55Å | |
| CP8 | HP81 | sing | 1.09Å | 1.11Å | |
| CP8 | HP82 | sing | 1.09Å | 1.12Å | |
| CP9 | C10 | sing | 1.51Å | 1.54Å | |
| CP9 | HP91 | sing | 1.09Å | 1.11Å | |
| CP9 | HP92 | sing | 1.09Å | 1.12Å | |
| C10 | OP4 | sing | 1.34Å | 1.25Å | |
| C10 | OP5 | doub | 1.21Å | 1.26Å | |
| C11 | NP1 | sing | 1.34Å | 1.35Å | |
| C11 | OP1 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.40Å | |
| NP1 | C14 | sing | 1.34Å | 1.35Å | |
| NP2 | HP2N | sing | 0.97Å | 1.02Å | |
| OP2 | C14 | doub | 1.21Å | 1.23Å | |
| OP3 | HP3O | sing | 0.97Å | 0.95Å | |
| OP4 | HP4O | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.54Å | 1.41Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C14 | C13 | sing | 1.51Å | 1.40Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CP2 | CP1 | CP6 | 120.3° | 120.0° |
| CP2 | CP1 | NP1 | 120.7° | 120.0° |
| CP1 | CP2 | CP3 | 120.7° | 120.0° |
| CP1 | CP2 | HP2 | 119.5° | 120.0° |
| CP6 | CP1 | NP1 | 117.9° | 120.1° |
| CP1 | CP6 | CP5 | 118.2° | 120.0° |
| CP1 | CP6 | HP6 | 119.5° | 120.0° |
| CP1 | NP1 | C11 | 122.8° | 122.7° |
| CP1 | NP1 | C14 | 122.9° | 122.8° |
| CP3 | CP2 | HP2 | 119.8° | 120.0° |
| CP2 | CP3 | CP4 | 120.5° | 120.0° |
| CP2 | CP3 | HP3 | 120.1° | 120.0° |
| CP4 | CP3 | HP3 | 119.4° | 120.0° |
| CP3 | CP4 | CP5 | 117.8° | 120.0° |
| CP3 | CP4 | NP2 | 119.6° | 120.0° |
| CP5 | CP4 | NP2 | 122.5° | 120.0° |
| CP4 | CP5 | CP6 | 121.5° | 120.0° |
| CP4 | CP5 | HP5 | 119.2° | 120.1° |
| CP4 | NP2 | CP7 | 132.3° | 120.0° |
| CP4 | NP2 | HP2N | 104.3° | 120.0° |
| CP6 | CP5 | HP5 | 119.3° | 120.0° |
| CP5 | CP6 | HP6 | 122.3° | 120.0° |
| CP8 | CP7 | NP2 | 116.9° | 109.5° |
| CP8 | CP7 | OP3 | 121.1° | 109.5° |
| CP8 | CP7 | HP7 | 106.8° | 109.5° |
| CP7 | CP8 | CP9 | 112.8° | 109.5° |
| CP7 | CP8 | HP81 | 111.0° | 109.5° |
| CP7 | CP8 | HP82 | 110.9° | 109.5° |
| NP2 | CP7 | OP3 | 121.7° | 109.5° |
| NP2 | CP7 | HP7 | 102.4° | 109.4° |
| CP7 | NP2 | HP2N | 104.3° | 120.0° |
| OP3 | CP7 | HP7 | 66.5° | 109.4° |
| CP7 | OP3 | HP3O | 121.1° | 106.8° |
| CP9 | CP8 | HP81 | 111.0° | 109.4° |
| CP9 | CP8 | HP82 | 111.0° | 109.5° |
| CP8 | CP9 | C10 | 112.6° | 109.5° |
| CP8 | CP9 | HP91 | 111.0° | 109.5° |
| CP8 | CP9 | HP92 | 111.0° | 109.6° |
| HP81 | CP8 | HP82 | 99.4° | 109.4° |
| C10 | CP9 | HP91 | 111.1° | 109.4° |
| C10 | CP9 | HP92 | 111.1° | 109.4° |
| CP9 | C10 | OP4 | 116.6° | 120.0° |
| CP9 | C10 | OP5 | 115.6° | 120.0° |
| HP91 | CP9 | HP92 | 99.2° | 109.4° |
| OP4 | C10 | OP5 | 121.6° | 120.0° |
| C10 | OP4 | HP4O | 116.6° | 120.0° |
| NP1 | C11 | OP1 | 125.6° | 125.4° |
| NP1 | C11 | C12 | 106.3° | 109.2° |
| C11 | NP1 | C14 | 112.5° | 114.5° |
| OP1 | C11 | C12 | 128.0° | 125.4° |
| C11 | C12 | C13 | 107.3° | 103.6° |
| C11 | C12 | H121 | 113.0° | 110.6° |
| C11 | C12 | H122 | 113.0° | 110.6° |
| NP1 | C14 | OP2 | 125.5° | 125.4° |
| NP1 | C14 | C13 | 106.4° | 109.2° |
| OP2 | C14 | C13 | 128.1° | 125.4° |
| C13 | C12 | H121 | 113.0° | 110.6° |
| C13 | C12 | H122 | 113.0° | 110.6° |
| C12 | C13 | C14 | 107.4° | 103.5° |
| C12 | C13 | H131 | 113.0° | 110.6° |
| C12 | C13 | H132 | 113.0° | 110.6° |
| H121 | C12 | H122 | 97.5° | 110.7° |
| C14 | C13 | H131 | 113.0° | 110.8° |
| C14 | C13 | H132 | 113.0° | 110.4° |
| H131 | C13 | H132 | 97.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CP2 | CP1 | CP6 | NP1 | 168.1° | 179.9° |
| CP1 | CP2 | CP3 | HP2 | 179.9° | 179.9° |
| CP1 | CP2 | CP3 | CP4 | 0.0° | 0.1° |
| CP1 | CP2 | CP3 | HP3 | 180.0° | 179.9° |
| CP2 | CP1 | CP6 | CP5 | 12.4° | 0.3° |
| CP2 | CP1 | CP6 | HP6 | 167.7° | 180.0° |
| CP2 | CP1 | NP1 | C11 | 169.6° | 140.3° |
| CP2 | CP1 | NP1 | C14 | 5.9° | 40.1° |
| CP6 | CP1 | CP2 | CP3 | 7.4° | 0.1° |
| CP6 | CP1 | CP2 | HP2 | 172.6° | 179.9° |
| CP1 | CP6 | CP5 | CP4 | 10.5° | 0.6° |
| CP1 | CP6 | CP5 | HP6 | 179.9° | 179.7° |
| CP1 | CP6 | CP5 | HP5 | 169.5° | 180.0° |
| CP6 | CP1 | NP1 | C11 | 1.5° | 39.7° |
| CP6 | CP1 | NP1 | C14 | 162.1° | 139.9° |
| NP1 | CP1 | CP2 | CP3 | 175.2° | 180.0° |
| NP1 | CP1 | CP2 | HP2 | 4.9° | 0.1° |
| NP1 | CP1 | CP6 | CP5 | 179.5° | 179.7° |
| NP1 | CP1 | CP6 | HP6 | 0.4° | 0.1° |
| CP1 | NP1 | C11 | C14 | 165.2° | 179.6° |
| CP1 | NP1 | C11 | OP1 | 19.8° | 0.0° |
| CP1 | NP1 | C11 | C12 | 163.9° | 179.9° |
| CP1 | NP1 | C14 | OP2 | 16.5° | 0.3° |
| CP1 | NP1 | C14 | C13 | 163.7° | 179.9° |
| CP2 | CP3 | CP4 | HP3 | 179.9° | 180.0° |
| CP2 | CP3 | CP4 | CP5 | 2.0° | 0.2° |
| CP2 | CP3 | CP4 | NP2 | 174.5° | 180.0° |
| HP2 | CP2 | CP3 | CP4 | 179.9° | 180.0° |
| HP2 | CP2 | CP3 | HP3 | 0.0° | 0.0° |
| CP3 | CP4 | CP5 | NP2 | 176.4° | 179.7° |
| CP3 | CP4 | CP5 | CP6 | 3.3° | 0.6° |
| CP3 | CP4 | CP5 | HP5 | 176.7° | 180.0° |
| CP3 | CP4 | NP2 | CP7 | 21.5° | 180.0° |
| CP3 | CP4 | NP2 | HP2N | 103.7° | 0.0° |
| HP3 | CP3 | CP4 | CP5 | 178.1° | 179.8° |
| HP3 | CP3 | CP4 | NP2 | 5.4° | 0.0° |
| CP4 | CP5 | CP6 | HP5 | 180.0° | 179.4° |
| CP4 | CP5 | CP6 | HP6 | 169.6° | 179.7° |
| CP5 | CP4 | NP2 | CP7 | 162.2° | 0.3° |
| CP5 | CP4 | NP2 | HP2N | 72.6° | 179.7° |
| NP2 | CP4 | CP5 | CP6 | 179.7° | 179.7° |
| NP2 | CP4 | CP5 | HP5 | 0.3° | 0.3° |
| CP4 | NP2 | CP7 | CP8 | 82.5° | 150.0° |
| CP4 | NP2 | CP7 | HP2N | 125.3° | 180.0° |
| CP4 | NP2 | CP7 | OP3 | 91.3° | 89.9° |
| CP4 | NP2 | CP7 | HP7 | 161.2° | 30.0° |
| HP5 | CP5 | CP6 | HP6 | 10.4° | 0.3° |
| CP8 | CP7 | NP2 | OP3 | 173.8° | 120.1° |
| CP8 | CP7 | NP2 | HP7 | 116.3° | 120.0° |
| CP8 | CP7 | OP3 | HP7 | 96.1° | 120.0° |
| CP7 | CP8 | CP9 | HP81 | 125.2° | 120.0° |
| CP7 | CP8 | CP9 | HP82 | 125.2° | 120.1° |
| CP7 | CP8 | HP81 | HP82 | 116.8° | 120.0° |
| CP7 | CP8 | CP9 | C10 | 162.0° | 180.0° |
| CP7 | CP8 | CP9 | HP91 | 72.7° | 60.1° |
| CP7 | CP8 | CP9 | HP92 | 36.7° | 59.9° |
| CP8 | CP7 | NP2 | HP2N | 152.2° | 30.0° |
| CP8 | CP7 | OP3 | HP3O | 180.0° | 60.0° |
| NP2 | CP7 | OP3 | HP7 | 90.4° | 119.9° |
| NP2 | CP7 | CP8 | CP9 | 132.3° | 180.0° |
| NP2 | CP7 | CP8 | HP81 | 7.0° | 60.0° |
| NP2 | CP7 | CP8 | HP82 | 102.4° | 59.9° |
| NP2 | CP7 | OP3 | HP3O | 6.5° | 60.0° |
| OP3 | CP7 | CP8 | CP9 | 41.5° | 59.9° |
| OP3 | CP7 | CP8 | HP81 | 166.7° | 60.0° |
| OP3 | CP7 | CP8 | HP82 | 83.8° | 180.0° |
| OP3 | CP7 | NP2 | HP2N | 34.0° | 90.0° |
| HP7 | CP7 | CP8 | CP9 | 113.8° | 60.0° |
| HP7 | CP7 | CP8 | HP81 | 120.9° | 180.0° |
| HP7 | CP7 | CP8 | HP82 | 11.5° | 60.1° |
| HP7 | CP7 | NP2 | HP2N | 35.9° | 150.0° |
| HP7 | CP7 | OP3 | HP3O | 83.9° | 180.0° |
| CP9 | CP8 | HP81 | HP82 | 116.9° | 120.0° |
| CP8 | CP9 | C10 | HP91 | 125.3° | 120.0° |
| CP8 | CP9 | C10 | HP92 | 125.3° | 120.1° |
| CP8 | CP9 | HP91 | HP92 | 116.9° | 120.1° |
| CP8 | CP9 | C10 | OP4 | 122.9° | 179.9° |
| CP8 | CP9 | C10 | OP5 | 84.3° | 0.0° |
| HP81 | CP8 | CP9 | C10 | 36.8° | 60.0° |
| HP81 | CP8 | CP9 | HP91 | 162.1° | 180.0° |
| HP81 | CP8 | CP9 | HP92 | 88.5° | 60.0° |
| HP82 | CP8 | CP9 | C10 | 72.7° | 59.9° |
| HP82 | CP8 | CP9 | HP91 | 52.6° | 60.0° |
| HP82 | CP8 | CP9 | HP92 | 162.0° | 180.0° |
| C10 | CP9 | HP91 | HP92 | 117.0° | 119.9° |
| CP9 | C10 | OP4 | OP5 | 151.1° | 180.0° |
| CP9 | C10 | OP4 | HP4O | 180.0° | 180.0° |
| HP91 | CP9 | C10 | OP4 | 111.8° | 60.0° |
| HP91 | CP9 | C10 | OP5 | 41.0° | 120.0° |
| HP92 | CP9 | C10 | OP4 | 2.3° | 60.0° |
| HP92 | CP9 | C10 | OP5 | 150.5° | 120.1° |
| OP5 | C10 | OP4 | HP4O | 28.9° | 0.0° |
| NP1 | C11 | OP1 | C12 | 175.4° | 179.9° |
| C11 | NP1 | C14 | OP2 | 178.3° | 179.9° |
| NP1 | C11 | C12 | C13 | 0.6° | 0.0° |
| NP1 | C11 | C12 | H121 | 125.8° | 118.5° |
| NP1 | C11 | C12 | H122 | 124.7° | 118.5° |
| C11 | NP1 | C14 | C13 | 1.4° | 0.5° |
| OP1 | C11 | NP1 | C14 | 175.0° | 179.6° |
| OP1 | C11 | C12 | C13 | 175.6° | 179.9° |
| OP1 | C11 | C12 | H121 | 50.3° | 61.6° |
| OP1 | C11 | C12 | H122 | 59.2° | 61.4° |
| C12 | C11 | NP1 | C14 | 1.3° | 0.3° |
| C11 | C12 | C13 | H121 | 125.2° | 118.5° |
| C11 | C12 | C13 | H122 | 125.2° | 118.5° |
| C11 | C12 | H121 | H122 | 118.9° | 122.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | H131 | 125.5° | 118.5° |
| C11 | C12 | C13 | H132 | 125.0° | 118.5° |
| NP1 | C14 | OP2 | C13 | 179.7° | 179.5° |
| NP1 | C14 | C13 | C12 | 1.0° | 0.4° |
| NP1 | C14 | C13 | H131 | 126.2° | 118.2° |
| NP1 | C14 | C13 | H132 | 124.3° | 118.9° |
| OP2 | C14 | C13 | C12 | 178.7° | 180.0° |
| OP2 | C14 | C13 | H131 | 53.5° | 61.4° |
| OP2 | C14 | C13 | H132 | 56.0° | 61.6° |
| C13 | C12 | H121 | H122 | 119.0° | 123.0° |
| C12 | C13 | C14 | H131 | 125.2° | 118.6° |
| C12 | C13 | C14 | H132 | 125.3° | 118.4° |
| C12 | C13 | H131 | H132 | 118.9° | 123.0° |
| H121 | C12 | C13 | C14 | 124.9° | 118.8° |
| H121 | C12 | C13 | H131 | 0.3° | 0.0° |
| H121 | C12 | C13 | H132 | 109.8° | 123.0° |
| H122 | C12 | C13 | C14 | 125.5° | 118.3° |
| H122 | C12 | C13 | H131 | 109.2° | 123.0° |
| H122 | C12 | C13 | H132 | 0.3° | 0.0° |
| C14 | C13 | H131 | H132 | 118.9° | 122.8° |
