2B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAK | CAH | doub | 1.32Å | 1.39Å | Aromatic |
| NAK | CAL | sing | 1.32Å | 1.34Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAA | CAL | sing | 1.51Å | 1.42Å | |
| CAL | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAI | sing | 1.51Å | 1.41Å | |
| CAN | CAO | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.45Å | |
| CAM | CAO | sing | 1.41Å | 1.41Å | Aromatic |
| CAM | OAD | sing | 1.36Å | 1.37Å | |
| CAO | C1 | sing | 1.47Å | 1.39Å | |
| OAE | PAP | doub | 1.48Å | 1.58Å | |
| CAJ | PAP | sing | 1.82Å | 1.77Å | |
| PAP | OAC | sing | 1.61Å | 1.48Å | |
| PAP | OAF | sing | 1.61Å | 1.54Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| OAD | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | C1 | doub | 1.21Å | 33.54Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | NAK | CAL | 123.2° | 122.3° |
| NAK | CAH | CAN | 120.2° | 121.1° |
| NAK | CAH | H7 | 119.9° | 119.5° |
| NAK | CAL | CAA | 118.6° | 119.6° |
| NAK | CAL | CAM | 117.7° | 120.8° |
| CAH | CAN | CAI | 114.6° | 120.5° |
| CAH | CAN | CAO | 118.2° | 119.0° |
| CAN | CAH | H7 | 119.9° | 119.4° |
| CAA | CAL | CAM | 123.7° | 119.6° |
| CAL | CAA | H8 | 109.5° | 109.4° |
| CAL | CAA | H9 | 109.5° | 109.4° |
| CAL | CAA | H10 | 109.4° | 109.5° |
| CAL | CAM | CAO | 121.3° | 118.8° |
| CAL | CAM | OAD | 118.8° | 120.6° |
| CAI | CAN | CAO | 127.1° | 120.5° |
| CAN | CAI | CAJ | 113.8° | 109.5° |
| CAN | CAI | H5 | 108.4° | 109.5° |
| CAN | CAI | H6 | 108.4° | 109.5° |
| CAN | CAO | CAM | 119.5° | 118.0° |
| CAN | CAO | C1 | 120.8° | 121.0° |
| CAI | CAJ | PAP | 110.5° | 109.5° |
| CAI | CAJ | H3 | 109.2° | 109.5° |
| CAI | CAJ | H4 | 109.2° | 109.5° |
| CAJ | CAI | H5 | 108.4° | 109.5° |
| CAJ | CAI | H6 | 108.4° | 109.5° |
| CAO | CAM | OAD | 119.9° | 120.7° |
| CAM | CAO | C1 | 119.7° | 121.0° |
| CAM | OAD | H11 | 109.5° | 114.0° |
| CAO | C1 | H12 | 118.8° | 120.0° |
| CAO | C1 | O2 | 122.5° | 120.0° |
| OAE | PAP | CAJ | 109.8° | 109.5° |
| OAE | PAP | OAC | 111.2° | 109.5° |
| OAE | PAP | OAF | 110.1° | 109.5° |
| CAJ | PAP | OAC | 120.6° | 109.5° |
| CAJ | PAP | OAF | 91.1° | 109.5° |
| PAP | CAJ | H3 | 109.2° | 109.4° |
| PAP | CAJ | H4 | 109.2° | 109.4° |
| OAC | PAP | OAF | 112.4° | 109.5° |
| PAP | OAC | H2 | 109.5° | 114.0° |
| PAP | OAF | H1 | 109.5° | 114.0° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H5 | CAI | H6 | 109.5° | 109.4° |
| H8 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H10 | 109.5° | 109.5° |
| H9 | CAA | H10 | 109.5° | 109.5° |
| H12 | C1 | O2 | 118.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAK | CAH | CAN | H7 | 180.0° | 180.0° |
| CAH | NAK | CAL | CAA | 179.2° | 180.0° |
| CAH | NAK | CAL | CAM | 0.1° | 0.1° |
| NAK | CAH | CAN | CAI | 177.0° | 180.0° |
| NAK | CAH | CAN | CAO | 1.0° | 0.3° |
| CAL | NAK | CAH | CAN | 0.2° | 0.1° |
| NAK | CAL | CAA | CAM | 179.3° | 179.9° |
| NAK | CAL | CAM | CAO | 1.1° | 0.3° |
| NAK | CAL | CAM | OAD | 179.1° | 180.0° |
| CAL | NAK | CAH | H7 | 179.9° | 180.0° |
| NAK | CAL | CAA | H8 | 0.0° | 90.1° |
| NAK | CAL | CAA | H9 | 120.0° | 150.0° |
| NAK | CAL | CAA | H10 | 120.0° | 30.0° |
| CAH | CAN | CAI | CAO | 175.5° | 179.8° |
| CAH | CAN | CAI | CAJ | 142.8° | 94.7° |
| CAH | CAN | CAO | CAM | 2.3° | 0.5° |
| CAH | CAN | CAO | C1 | 177.5° | 179.7° |
| CAH | CAN | CAI | H5 | 96.5° | 145.3° |
| CAH | CAN | CAI | H6 | 22.2° | 25.3° |
| CAA | CAL | CAM | CAO | 179.6° | 179.8° |
| CAA | CAL | CAM | OAD | 0.2° | 0.1° |
| CAL | CAA | H8 | H9 | 120.0° | 119.9° |
| CAL | CAA | H8 | H10 | 120.0° | 120.0° |
| CAL | CAA | H9 | H10 | 120.0° | 120.0° |
| CAL | CAM | CAO | CAN | 2.4° | 0.5° |
| CAL | CAM | CAO | OAD | 179.7° | 179.7° |
| CAL | CAM | CAO | C1 | 177.4° | 179.7° |
| CAM | CAL | CAA | H8 | 179.3° | 90.0° |
| CAM | CAL | CAA | H9 | 60.7° | 30.0° |
| CAM | CAL | CAA | H10 | 59.3° | 150.0° |
| CAL | CAM | OAD | H11 | 180.0° | 90.0° |
| CAN | CAI | CAJ | H5 | 120.7° | 120.0° |
| CAN | CAI | CAJ | H6 | 120.6° | 120.0° |
| CAI | CAN | CAO | CAM | 177.6° | 179.7° |
| CAI | CAN | CAO | C1 | 2.2° | 0.1° |
| CAN | CAI | CAJ | PAP | 152.7° | 180.0° |
| CAN | CAI | CAJ | H3 | 87.1° | 60.0° |
| CAN | CAI | CAJ | H4 | 32.6° | 60.0° |
| CAN | CAI | H5 | H6 | 118.0° | 120.0° |
| CAI | CAN | CAH | H7 | 3.0° | 0.0° |
| CAO | CAN | CAI | CAJ | 41.7° | 85.1° |
| CAN | CAO | CAM | C1 | 179.8° | 179.8° |
| CAN | CAO | CAM | OAD | 177.9° | 179.8° |
| CAO | CAN | CAI | H5 | 79.0° | 35.0° |
| CAO | CAN | CAI | H6 | 162.3° | 154.9° |
| CAO | CAN | CAH | H7 | 178.9° | 179.8° |
| CAN | CAO | C1 | H12 | 44.4° | 179.9° |
| CAN | CAO | C1 | O2 | 135.6° | 0.0° |
| CAI | CAJ | PAP | OAE | 68.4° | 55.0° |
| CAI | CAJ | PAP | H3 | 120.1° | 120.0° |
| CAI | CAJ | PAP | H4 | 120.1° | 120.0° |
| CAI | CAJ | PAP | OAC | 62.8° | 175.0° |
| CAI | CAJ | PAP | OAF | 179.8° | 65.0° |
| CAI | CAJ | H3 | H4 | 119.6° | 120.0° |
| CAJ | CAI | H5 | H6 | 118.0° | 120.0° |
| CAO | CAM | OAD | H11 | 0.3° | 89.7° |
| CAM | CAO | C1 | H12 | 135.8° | 0.2° |
| CAM | CAO | C1 | O2 | 44.2° | 179.8° |
| OAD | CAM | CAO | C1 | 2.3° | 0.0° |
| CAO | C1 | H12 | O2 | 180.0° | 180.0° |
| OAE | PAP | CAJ | OAC | 131.1° | 120.0° |
| OAE | PAP | CAJ | OAF | 111.8° | 120.0° |
| OAE | PAP | OAC | OAF | 123.9° | 120.0° |
| OAE | PAP | OAF | H1 | 0.0° | 180.0° |
| OAE | PAP | OAC | H2 | 0.0° | 60.0° |
| OAE | PAP | CAJ | H3 | 51.8° | 175.0° |
| OAE | PAP | CAJ | H4 | 171.5° | 65.0° |
| CAJ | PAP | OAC | OAF | 105.5° | 120.0° |
| CAJ | PAP | OAF | H1 | 111.5° | 60.0° |
| CAJ | PAP | OAC | H2 | 130.5° | 180.0° |
| PAP | CAJ | H3 | H4 | 119.5° | 120.0° |
| PAP | CAJ | CAI | H5 | 32.1° | 60.0° |
| PAP | CAJ | CAI | H6 | 86.6° | 60.0° |
| OAC | PAP | OAF | H1 | 124.5° | 60.0° |
| OAC | PAP | CAJ | H3 | 177.1° | 65.0° |
| OAC | PAP | CAJ | H4 | 57.4° | 55.0° |
| OAF | PAP | OAC | H2 | 123.9° | 60.0° |
| OAF | PAP | CAJ | H3 | 60.1° | 55.0° |
| OAF | PAP | CAJ | H4 | 59.6° | 175.0° |
| H3 | CAJ | CAI | H5 | 152.2° | 180.0° |
| H3 | CAJ | CAI | H6 | 33.5° | 60.0° |
| H4 | CAJ | CAI | H5 | 88.1° | 60.0° |
| H4 | CAJ | CAI | H6 | 153.2° | 179.9° |
| H8 | CAA | H9 | H10 | 120.1° | 120.1° |
