DPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | C2A | doub | 1.35Å | 1.42Å | Aromatic |
| C1A | CHA | sing | 1.51Å | 1.50Å | |
| C1A | NA | sing | 1.36Å | 1.43Å | Aromatic |
| C2A | C3A | sing | 1.41Å | 1.39Å | Aromatic |
| C2A | C5A | sing | 1.51Å | 1.51Å | |
| C3A | C4A | doub | 1.35Å | 1.42Å | Aromatic |
| C3A | C7A | sing | 1.51Å | 1.54Å | |
| C4A | NA | sing | 1.36Å | 1.40Å | Aromatic |
| C4A | CHB | sing | 1.51Å | 1.44Å | |
| C5A | C6A | sing | 1.51Å | 1.55Å | |
| C6A | O1A | doub | 1.21Å | 1.22Å | |
| C6A | O2A | sing | 1.34Å | 1.27Å | |
| C7A | C8A | sing | 1.53Å | 1.48Å | |
| C8A | C9A | sing | 1.51Å | 1.58Å | |
| C9A | O3A | doub | 1.21Å | 1.26Å | |
| C9A | O4A | sing | 1.34Å | 1.27Å | |
| C1B | C2B | doub | 1.35Å | 1.46Å | Aromatic |
| C1B | CHB | sing | 1.51Å | 1.40Å | |
| C1B | NB | sing | 1.36Å | 1.42Å | Aromatic |
| C2B | C3B | sing | 1.41Å | 1.41Å | Aromatic |
| C2B | C5B | sing | 1.51Å | 1.52Å | |
| C3B | C4B | doub | 1.35Å | 1.43Å | Aromatic |
| C3B | C7B | sing | 1.51Å | 1.54Å | |
| C4B | NB | sing | 1.36Å | 1.44Å | Aromatic |
| C5B | C6B | sing | 1.51Å | 1.57Å | |
| C6B | O1B | doub | 1.21Å | 1.25Å | |
| C6B | O2B | sing | 1.34Å | 1.27Å | |
| C7B | C8B | sing | 1.53Å | 1.54Å | |
| C8B | C9B | sing | 1.51Å | 1.58Å | |
| C9B | O3B | doub | 1.21Å | 1.23Å | |
| C9B | O4B | sing | 1.34Å | 1.24Å | |
| C5A | H5A1 | sing | 1.09Å | 1.10Å | |
| C5A | H5A2 | sing | 1.09Å | 1.10Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| C8A | H8A1 | sing | 1.09Å | 1.10Å | |
| C8A | H8A2 | sing | 1.09Å | 1.10Å | |
| CHA | HCA1 | sing | 1.09Å | 1.10Å | |
| CHA | HCA2 | sing | 1.09Å | 1.10Å | |
| CHA | HCA3 | sing | 1.09Å | 1.10Å | |
| NA | H10 | sing | 0.97Å | 1.00Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O4A | HOA4 | sing | 0.97Å | 0.95Å | |
| C4B | H4B1 | sing | 1.08Å | 1.08Å | |
| C5B | H5B1 | sing | 1.09Å | 1.10Å | |
| C5B | H5B2 | sing | 1.09Å | 1.10Å | |
| C7B | H7B1 | sing | 1.09Å | 1.10Å | |
| C7B | H7B2 | sing | 1.09Å | 1.10Å | |
| C8B | H8B1 | sing | 1.09Å | 1.10Å | |
| C8B | H8B2 | sing | 1.09Å | 1.10Å | |
| CHB | HCB1 | sing | 1.09Å | 1.10Å | |
| CHB | HCB2 | sing | 1.09Å | 1.10Å | |
| NB | H22 | sing | 0.97Å | 1.00Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O4B | HOB4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C1A | CHA | 130.2° | 125.9° |
| C2A | C1A | NA | 108.8° | 108.2° |
| C1A | C2A | C3A | 107.4° | 107.4° |
| C1A | C2A | C5A | 127.1° | 126.3° |
| CHA | C1A | NA | 120.8° | 125.9° |
| C1A | CHA | HCA1 | 109.5° | 109.5° |
| C1A | CHA | HCA2 | 109.5° | 109.4° |
| C1A | CHA | HCA3 | 109.5° | 109.5° |
| C1A | NA | C4A | 106.0° | 108.8° |
| C1A | NA | H10 | 127.0° | 125.6° |
| C3A | C2A | C5A | 125.4° | 126.3° |
| C2A | C3A | C4A | 108.4° | 107.4° |
| C2A | C3A | C7A | 128.8° | 126.3° |
| C2A | C5A | C6A | 113.5° | 109.5° |
| C2A | C5A | H5A1 | 108.5° | 109.4° |
| C2A | C5A | H5A2 | 108.4° | 109.5° |
| C4A | C3A | C7A | 122.4° | 126.3° |
| C3A | C4A | NA | 109.3° | 108.2° |
| C3A | C4A | CHB | 122.9° | 125.9° |
| C3A | C7A | C8A | 112.9° | 109.5° |
| C3A | C7A | H7A1 | 108.6° | 109.5° |
| C3A | C7A | H7A2 | 108.6° | 109.5° |
| NA | C4A | CHB | 126.8° | 125.9° |
| C4A | NA | H10 | 127.0° | 125.6° |
| C4A | CHB | C1B | 124.9° | 109.5° |
| C4A | CHB | HCB1 | 105.5° | 109.5° |
| C4A | CHB | HCB2 | 105.5° | 109.5° |
| C5A | C6A | O1A | 124.8° | 120.0° |
| C5A | C6A | O2A | 117.0° | 120.0° |
| C6A | C5A | H5A1 | 108.5° | 109.4° |
| C6A | C5A | H5A2 | 108.5° | 109.5° |
| O1A | C6A | O2A | 118.2° | 120.0° |
| C6A | O2A | HOA2 | 109.5° | 117.0° |
| C7A | C8A | C9A | 105.6° | 109.4° |
| C8A | C7A | H7A1 | 108.6° | 109.5° |
| C8A | C7A | H7A2 | 108.6° | 109.4° |
| C7A | C8A | H8A1 | 110.4° | 109.5° |
| C7A | C8A | H8A2 | 110.4° | 109.4° |
| C8A | C9A | O3A | 115.1° | 120.0° |
| C8A | C9A | O4A | 128.5° | 120.0° |
| C9A | C8A | H8A1 | 110.4° | 109.5° |
| C9A | C8A | H8A2 | 110.4° | 109.5° |
| O3A | C9A | O4A | 115.8° | 120.0° |
| C9A | O4A | HOA4 | 109.5° | 117.0° |
| C2B | C1B | CHB | 122.7° | 125.9° |
| C2B | C1B | NB | 107.2° | 108.2° |
| C1B | C2B | C3B | 106.9° | 107.5° |
| C1B | C2B | C5B | 124.1° | 126.3° |
| CHB | C1B | NB | 130.1° | 125.9° |
| C1B | CHB | HCB1 | 105.5° | 109.5° |
| C1B | CHB | HCB2 | 105.5° | 109.5° |
| C1B | NB | C4B | 109.3° | 108.7° |
| C1B | NB | H22 | 125.3° | 125.7° |
| C3B | C2B | C5B | 129.0° | 126.2° |
| C2B | C3B | C4B | 110.4° | 107.4° |
| C2B | C3B | C7B | 123.1° | 126.3° |
| C2B | C5B | C6B | 114.0° | 109.5° |
| C2B | C5B | H5B1 | 108.3° | 109.5° |
| C2B | C5B | H5B2 | 108.3° | 109.4° |
| C4B | C3B | C7B | 126.3° | 126.3° |
| C3B | C4B | NB | 106.1° | 108.2° |
| C3B | C4B | H4B1 | 127.0° | 125.9° |
| C3B | C7B | C8B | 104.3° | 109.5° |
| C3B | C7B | H7B1 | 110.8° | 109.4° |
| C3B | C7B | H7B2 | 110.7° | 109.4° |
| NB | C4B | H4B1 | 126.9° | 125.9° |
| C4B | NB | H22 | 125.3° | 125.6° |
| C5B | C6B | O1B | 124.0° | 120.0° |
| C5B | C6B | O2B | 121.9° | 120.0° |
| C6B | C5B | H5B1 | 108.3° | 109.5° |
| C6B | C5B | H5B2 | 108.3° | 109.5° |
| O1B | C6B | O2B | 114.0° | 120.0° |
| C6B | O2B | HOB2 | 109.5° | 117.0° |
| C7B | C8B | C9B | 112.6° | 109.4° |
| C8B | C7B | H7B1 | 110.7° | 109.5° |
| C8B | C7B | H7B2 | 110.8° | 109.5° |
| C7B | C8B | H8B1 | 108.7° | 109.5° |
| C7B | C8B | H8B2 | 108.6° | 109.5° |
| C8B | C9B | O3B | 114.6° | 120.0° |
| C8B | C9B | O4B | 123.6° | 120.0° |
| C9B | C8B | H8B1 | 108.7° | 109.4° |
| C9B | C8B | H8B2 | 108.7° | 109.5° |
| O3B | C9B | O4B | 121.3° | 120.0° |
| C9B | O4B | HOB4 | 109.5° | 117.0° |
| H5A1 | C5A | H5A2 | 109.5° | 109.5° |
| H7A1 | C7A | H7A2 | 109.5° | 109.5° |
| H8A1 | C8A | H8A2 | 109.5° | 109.5° |
| HCA1 | CHA | HCA2 | 109.5° | 109.5° |
| HCA1 | CHA | HCA3 | 109.4° | 109.5° |
| HCA2 | CHA | HCA3 | 109.5° | 109.4° |
| H5B1 | C5B | H5B2 | 109.5° | 109.5° |
| H7B1 | C7B | H7B2 | 109.5° | 109.5° |
| H8B1 | C8B | H8B2 | 109.5° | 109.5° |
| HCB1 | CHB | HCB2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C1A | CHA | NA | 174.3° | 179.6° |
| C1A | C2A | C3A | C5A | 179.9° | 180.0° |
| C1A | C2A | C3A | C4A | 1.3° | 0.0° |
| C1A | C2A | C3A | C7A | 171.4° | 180.0° |
| C2A | C1A | NA | C4A | 1.9° | 0.4° |
| C1A | C2A | C5A | C6A | 89.5° | 90.0° |
| C1A | C2A | C5A | H5A1 | 149.9° | 150.0° |
| C1A | C2A | C5A | H5A2 | 31.1° | 30.1° |
| C2A | C1A | CHA | HCA1 | 86.6° | 90.0° |
| C2A | C1A | CHA | HCA2 | 153.3° | 150.0° |
| C2A | C1A | CHA | HCA3 | 33.3° | 30.1° |
| C2A | C1A | NA | H10 | 178.1° | 180.0° |
| CHA | C1A | C2A | C3A | 175.2° | 179.9° |
| CHA | C1A | C2A | C5A | 4.9° | 0.1° |
| CHA | C1A | NA | C4A | 177.3° | 179.9° |
| C1A | CHA | HCA1 | HCA2 | 120.0° | 120.0° |
| C1A | CHA | HCA1 | HCA3 | 120.0° | 120.0° |
| C1A | CHA | HCA2 | HCA3 | 120.0° | 120.0° |
| CHA | C1A | NA | H10 | 2.7° | 0.3° |
| NA | C1A | C2A | C3A | 0.4° | 0.3° |
| NA | C1A | C2A | C5A | 179.8° | 179.7° |
| C1A | NA | C4A | C3A | 2.7° | 0.5° |
| C1A | NA | C4A | H10 | 180.0° | 179.6° |
| C1A | NA | C4A | CHB | 171.5° | 179.9° |
| NA | C1A | CHA | HCA1 | 87.7° | 89.7° |
| NA | C1A | CHA | HCA2 | 32.4° | 30.4° |
| NA | C1A | CHA | HCA3 | 152.4° | 150.3° |
| C2A | C3A | C4A | C7A | 173.2° | 179.9° |
| C2A | C3A | C4A | NA | 2.5° | 0.3° |
| C2A | C3A | C4A | CHB | 171.9° | 180.0° |
| C3A | C2A | C5A | C6A | 90.3° | 90.0° |
| C2A | C3A | C7A | C8A | 97.6° | 90.0° |
| C3A | C2A | C5A | H5A1 | 30.3° | 30.0° |
| C3A | C2A | C5A | H5A2 | 149.1° | 149.9° |
| C2A | C3A | C7A | H7A1 | 141.9° | 150.0° |
| C2A | C3A | C7A | H7A2 | 22.9° | 30.0° |
| C5A | C2A | C3A | C4A | 178.6° | 180.0° |
| C5A | C2A | C3A | C7A | 8.8° | 0.0° |
| C2A | C5A | C6A | H5A1 | 120.6° | 119.9° |
| C2A | C5A | C6A | H5A2 | 120.6° | 120.1° |
| C2A | C5A | C6A | O1A | 7.0° | 0.1° |
| C2A | C5A | C6A | O2A | 173.8° | 180.0° |
| C2A | C5A | H5A1 | H5A2 | 118.2° | 120.0° |
| C3A | C4A | NA | CHB | 168.8° | 179.7° |
| C4A | C3A | C7A | C8A | 90.6° | 90.0° |
| C3A | C4A | CHB | C1B | 171.4° | 85.1° |
| C4A | C3A | C7A | H7A1 | 29.9° | 30.1° |
| C4A | C3A | C7A | H7A2 | 148.8° | 150.1° |
| C3A | C4A | NA | H10 | 177.3° | 180.0° |
| C3A | C4A | CHB | HCB1 | 66.5° | 154.9° |
| C3A | C4A | CHB | HCB2 | 49.4° | 34.9° |
| C7A | C3A | C4A | NA | 170.7° | 179.8° |
| C7A | C3A | C4A | CHB | 1.4° | 0.1° |
| C3A | C7A | C8A | H7A1 | 120.5° | 120.0° |
| C3A | C7A | C8A | H7A2 | 120.5° | 120.0° |
| C3A | C7A | C8A | C9A | 173.3° | 180.0° |
| C3A | C7A | H7A1 | H7A2 | 118.4° | 120.0° |
| C3A | C7A | C8A | H8A1 | 53.9° | 60.0° |
| C3A | C7A | C8A | H8A2 | 67.3° | 60.0° |
| NA | C4A | CHB | C1B | 21.2° | 95.3° |
| NA | C4A | CHB | HCB1 | 100.9° | 24.7° |
| NA | C4A | CHB | HCB2 | 143.2° | 144.7° |
| C4A | CHB | C1B | C2B | 172.7° | 85.0° |
| C4A | CHB | C1B | HCB1 | 122.1° | 120.0° |
| C4A | CHB | C1B | HCB2 | 122.1° | 120.0° |
| C4A | CHB | C1B | NB | 6.3° | 94.7° |
| CHB | C4A | NA | H10 | 8.5° | 0.3° |
| C4A | CHB | HCB1 | HCB2 | 113.1° | 120.1° |
| C5A | C6A | O1A | O2A | 179.2° | 179.9° |
| C6A | C5A | H5A1 | H5A2 | 118.2° | 120.0° |
| C5A | C6A | O2A | HOA2 | 179.2° | 179.9° |
| O1A | C6A | C5A | H5A1 | 113.6° | 120.0° |
| O1A | C6A | C5A | H5A2 | 127.6° | 120.0° |
| O1A | C6A | O2A | HOA2 | 0.0° | 0.0° |
| O2A | C6A | C5A | H5A1 | 65.6° | 60.1° |
| O2A | C6A | C5A | H5A2 | 53.2° | 59.9° |
| C7A | C8A | C9A | H8A1 | 119.4° | 120.0° |
| C7A | C8A | C9A | H8A2 | 119.4° | 120.0° |
| C7A | C8A | C9A | O3A | 150.4° | 0.0° |
| C7A | C8A | C9A | O4A | 38.9° | 180.0° |
| C8A | C7A | H7A1 | H7A2 | 118.4° | 120.0° |
| C7A | C8A | H8A1 | H8A2 | 121.8° | 120.0° |
| C8A | C9A | O3A | O4A | 171.9° | 180.0° |
| C9A | C8A | C7A | H7A1 | 66.2° | 60.0° |
| C9A | C8A | C7A | H7A2 | 52.8° | 60.0° |
| C9A | C8A | H8A1 | H8A2 | 121.8° | 120.0° |
| C8A | C9A | O4A | HOA4 | 170.6° | 180.0° |
| O3A | C9A | C8A | H8A1 | 31.0° | 120.0° |
| O3A | C9A | C8A | H8A2 | 90.2° | 120.0° |
| O3A | C9A | O4A | HOA4 | 0.0° | 0.0° |
| O4A | C9A | C8A | H8A1 | 158.3° | 60.0° |
| O4A | C9A | C8A | H8A2 | 80.5° | 60.0° |
| C2B | C1B | CHB | NB | 179.0° | 179.7° |
| C1B | C2B | C3B | C5B | 179.9° | 180.0° |
| C1B | C2B | C3B | C4B | 1.7° | 0.0° |
| C1B | C2B | C3B | C7B | 173.2° | 180.0° |
| C2B | C1B | NB | C4B | 0.0° | 0.4° |
| C1B | C2B | C5B | C6B | 93.1° | 90.0° |
| C1B | C2B | C5B | H5B1 | 27.5° | 150.0° |
| C1B | C2B | C5B | H5B2 | 146.2° | 30.0° |
| C2B | C1B | CHB | HCB1 | 65.2° | 35.0° |
| C2B | C1B | CHB | HCB2 | 50.6° | 155.0° |
| C2B | C1B | NB | H22 | 180.0° | 179.9° |
| CHB | C1B | C2B | C3B | 178.1° | 180.0° |
| CHB | C1B | C2B | C5B | 1.8° | 0.0° |
| CHB | C1B | NB | C4B | 179.1° | 179.8° |
| C1B | CHB | HCB1 | HCB2 | 113.0° | 120.0° |
| CHB | C1B | NB | H22 | 0.9° | 0.3° |
| NB | C1B | C2B | C3B | 1.1° | 0.3° |
| NB | C1B | C2B | C5B | 179.0° | 179.7° |
| C1B | NB | C4B | C3B | 1.0° | 0.4° |
| C1B | NB | C4B | H22 | 180.0° | 179.5° |
| C1B | NB | C4B | H4B1 | 179.0° | 179.8° |
| NB | C1B | CHB | HCB1 | 115.8° | 145.3° |
| NB | C1B | CHB | HCB2 | 128.4° | 25.3° |
| C2B | C3B | C4B | C7B | 174.7° | 180.0° |
| C2B | C3B | C4B | NB | 1.7° | 0.3° |
| C3B | C2B | C5B | C6B | 87.0° | 90.1° |
| C2B | C3B | C7B | C8B | 89.0° | 85.0° |
| C2B | C3B | C4B | H4B1 | 178.3° | 180.0° |
| C3B | C2B | C5B | H5B1 | 152.3° | 30.0° |
| C3B | C2B | C5B | H5B2 | 33.7° | 150.0° |
| C2B | C3B | C7B | H7B1 | 151.8° | 155.0° |
| C2B | C3B | C7B | H7B2 | 30.1° | 35.1° |
| C5B | C2B | C3B | C4B | 178.4° | 180.0° |
| C5B | C2B | C3B | C7B | 6.7° | 0.0° |
| C2B | C5B | C6B | H5B1 | 120.7° | 120.0° |
| C2B | C5B | C6B | H5B2 | 120.7° | 119.9° |
| C2B | C5B | C6B | O1B | 141.6° | 0.0° |
| C2B | C5B | C6B | O2B | 43.2° | 180.0° |
| C2B | C5B | H5B1 | H5B2 | 118.0° | 119.9° |
| C3B | C4B | NB | H4B1 | 180.0° | 179.8° |
| C4B | C3B | C7B | C8B | 85.1° | 95.0° |
| C4B | C3B | C7B | H7B1 | 34.1° | 25.0° |
| C4B | C3B | C7B | H7B2 | 155.7° | 145.0° |
| C3B | C4B | NB | H22 | 179.0° | 180.0° |
| C7B | C3B | C4B | NB | 173.0° | 179.7° |
| C3B | C7B | C8B | H7B1 | 119.2° | 120.0° |
| C3B | C7B | C8B | H7B2 | 119.1° | 120.0° |
| C3B | C7B | C8B | C9B | 165.5° | 180.0° |
| C7B | C3B | C4B | H4B1 | 7.0° | 0.0° |
| C3B | C7B | H7B1 | H7B2 | 122.4° | 119.9° |
| C3B | C7B | C8B | H8B1 | 74.0° | 60.1° |
| C3B | C7B | C8B | H8B2 | 45.1° | 60.0° |
| C5B | C6B | O1B | O2B | 175.6° | 180.0° |
| C6B | C5B | H5B1 | H5B2 | 117.9° | 120.0° |
| C5B | C6B | O2B | HOB2 | 175.7° | 180.0° |
| O1B | C6B | C5B | H5B1 | 20.9° | 120.0° |
| O1B | C6B | C5B | H5B2 | 97.7° | 120.0° |
| O1B | C6B | O2B | HOB2 | 0.0° | 0.0° |
| O2B | C6B | C5B | H5B1 | 163.8° | 60.0° |
| O2B | C6B | C5B | H5B2 | 77.5° | 60.1° |
| C7B | C8B | C9B | H8B1 | 120.5° | 119.9° |
| C7B | C8B | C9B | H8B2 | 120.4° | 120.1° |
| C7B | C8B | C9B | O3B | 58.2° | 0.1° |
| C7B | C8B | C9B | O4B | 130.0° | 180.0° |
| C8B | C7B | H7B1 | H7B2 | 122.4° | 120.1° |
| C7B | C8B | H8B1 | H8B2 | 118.5° | 120.1° |
| C8B | C9B | O3B | O4B | 172.1° | 179.9° |
| C9B | C8B | C7B | H7B1 | 46.4° | 60.1° |
| C9B | C8B | C7B | H7B2 | 75.3° | 60.0° |
| C9B | C8B | H8B1 | H8B2 | 118.6° | 120.0° |
| C8B | C9B | O4B | HOB4 | 171.3° | 179.9° |
| O3B | C9B | C8B | H8B1 | 178.6° | 120.0° |
| O3B | C9B | C8B | H8B2 | 62.3° | 120.0° |
| O3B | C9B | O4B | HOB4 | 0.0° | 0.0° |
| O4B | C9B | C8B | H8B1 | 9.5° | 60.1° |
| O4B | C9B | C8B | H8B2 | 109.6° | 59.9° |
| H7A1 | C7A | C8A | H8A1 | 174.4° | 180.0° |
| H7A1 | C7A | C8A | H8A2 | 53.2° | 60.0° |
| H7A2 | C7A | C8A | H8A1 | 66.6° | 60.0° |
| H7A2 | C7A | C8A | H8A2 | 172.2° | 180.0° |
| HCA1 | CHA | HCA2 | HCA3 | 120.0° | 120.0° |
| H4B1 | C4B | NB | H22 | 1.0° | 0.3° |
| H7B1 | C7B | C8B | H8B1 | 166.9° | 179.9° |
| H7B1 | C7B | C8B | H8B2 | 74.1° | 60.0° |
| H7B2 | C7B | C8B | H8B1 | 45.2° | 59.9° |
| H7B2 | C7B | C8B | H8B2 | 164.2° | 180.0° |
