EXU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | N7 | sing | 1.47Å | 1.43Å | |
| N7 | C8 | sing | 1.35Å | 1.34Å | |
| N7 | C5 | sing | 1.40Å | 1.38Å | |
| C8 | O8 | doub | 1.22Å | 1.40Å | |
| C8 | N9 | sing | 1.35Å | 1.33Å | |
| O6 | C6 | doub | 1.22Å | 1.41Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | |
| C5 | C4 | doub | 1.37Å | 1.40Å | |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| C4 | N3 | sing | 1.38Å | 1.37Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| N3 | CAK | sing | 1.46Å | 1.42Å | |
| N1 | CAJ | sing | 1.47Å | 1.42Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| CAK | H1 | sing | 1.09Å | 1.10Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | N7 | C8 | 125.2° | 126.2° |
| CAL | N7 | C5 | 126.3° | 126.2° |
| N7 | CAL | H8 | 109.5° | 109.5° |
| N7 | CAL | H9 | 109.5° | 109.4° |
| N7 | CAL | H10 | 109.5° | 109.5° |
| C8 | N7 | C5 | 108.1° | 107.6° |
| N7 | C8 | O8 | 124.8° | 125.6° |
| N7 | C8 | N9 | 108.6° | 108.9° |
| N7 | C5 | C4 | 106.0° | 107.2° |
| N7 | C5 | C6 | 137.3° | 133.5° |
| O8 | C8 | N9 | 124.3° | 125.5° |
| C8 | N9 | C4 | 108.8° | 108.8° |
| C8 | N9 | H7 | 125.6° | 125.6° |
| O6 | C6 | C5 | 120.4° | 120.4° |
| O6 | C6 | N1 | 118.9° | 120.4° |
| N9 | C4 | C5 | 106.1° | 107.5° |
| N9 | C4 | N3 | 134.2° | 133.2° |
| C4 | N9 | H7 | 125.6° | 125.6° |
| C4 | C5 | C6 | 116.5° | 119.3° |
| C5 | C4 | N3 | 119.5° | 119.3° |
| C5 | C6 | N1 | 119.2° | 119.2° |
| C4 | N3 | C2 | 122.2° | 120.3° |
| C4 | N3 | CAK | 118.9° | 119.9° |
| C6 | N1 | CAJ | 117.5° | 119.7° |
| C6 | N1 | C2 | 122.6° | 120.7° |
| C2 | N3 | CAK | 118.9° | 119.9° |
| N3 | C2 | N1 | 119.7° | 121.2° |
| N3 | C2 | O2 | 119.3° | 119.4° |
| N3 | CAK | H1 | 109.5° | 109.5° |
| N3 | CAK | H2 | 109.4° | 109.5° |
| N3 | CAK | H3 | 109.5° | 109.5° |
| CAJ | N1 | C2 | 117.8° | 119.7° |
| N1 | CAJ | H4 | 109.5° | 109.5° |
| N1 | CAJ | H5 | 109.4° | 109.5° |
| N1 | CAJ | H6 | 109.4° | 109.5° |
| N1 | C2 | O2 | 119.6° | 119.4° |
| H1 | CAK | H2 | 109.4° | 109.4° |
| H1 | CAK | H3 | 109.5° | 109.5° |
| H2 | CAK | H3 | 109.4° | 109.4° |
| H4 | CAJ | H5 | 109.5° | 109.4° |
| H4 | CAJ | H6 | 109.5° | 109.5° |
| H5 | CAJ | H6 | 109.5° | 109.4° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H8 | CAL | H10 | 109.4° | 109.5° |
| H9 | CAL | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | N7 | C8 | C5 | 173.6° | 179.9° |
| CAL | N7 | C8 | O8 | 26.2° | 0.3° |
| CAL | N7 | C8 | N9 | 170.3° | 180.0° |
| CAL | N7 | C5 | C4 | 174.3° | 179.8° |
| CAL | N7 | C5 | C6 | 0.4° | 0.3° |
| N7 | CAL | H8 | H9 | 120.0° | 120.0° |
| N7 | CAL | H8 | H10 | 120.0° | 120.0° |
| N7 | CAL | H9 | H10 | 120.0° | 120.0° |
| N7 | C8 | O8 | N9 | 160.9° | 179.6° |
| N7 | C8 | N9 | C4 | 13.5° | 0.3° |
| C8 | N7 | C5 | C4 | 12.2° | 0.1° |
| C8 | N7 | C5 | C6 | 173.9° | 179.8° |
| N7 | C8 | N9 | H7 | 166.4° | 180.0° |
| C8 | N7 | CAL | H8 | 180.0° | 0.0° |
| C8 | N7 | CAL | H9 | 60.0° | 120.0° |
| C8 | N7 | CAL | H10 | 60.0° | 120.0° |
| C5 | N7 | C8 | O8 | 147.4° | 179.8° |
| C5 | N7 | C8 | N9 | 16.1° | 0.1° |
| N7 | C5 | C6 | O6 | 10.9° | 0.1° |
| N7 | C5 | C4 | N9 | 4.0° | 0.2° |
| N7 | C5 | C4 | C6 | 175.4° | 179.9° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C6 | N1 | 176.9° | 180.0° |
| C5 | N7 | CAL | H8 | 7.6° | 179.9° |
| C5 | N7 | CAL | H9 | 112.4° | 60.1° |
| C5 | N7 | CAL | H10 | 127.6° | 59.9° |
| O8 | C8 | N9 | C4 | 150.0° | 179.9° |
| O8 | C8 | N9 | H7 | 30.0° | 0.3° |
| C8 | N9 | C4 | H7 | 180.0° | 179.7° |
| C8 | N9 | C4 | C5 | 5.7° | 0.3° |
| C8 | N9 | C4 | N3 | 169.5° | 180.0° |
| O6 | C6 | C5 | C4 | 162.6° | 179.9° |
| O6 | C6 | C5 | N1 | 166.0° | 179.9° |
| O6 | C6 | N1 | CAJ | 0.3° | 0.0° |
| O6 | C6 | N1 | C2 | 163.2° | 180.0° |
| N9 | C4 | C5 | N3 | 176.0° | 179.7° |
| N9 | C4 | C5 | C6 | 179.4° | 179.7° |
| N9 | C4 | N3 | C2 | 179.7° | 179.6° |
| N9 | C4 | N3 | CAK | 0.3° | 0.3° |
| C4 | C5 | C6 | N1 | 3.4° | 0.0° |
| C5 | C4 | N3 | C2 | 5.6° | 0.1° |
| C5 | C4 | N3 | CAK | 175.0° | 180.0° |
| C5 | C4 | N9 | H7 | 174.3° | 180.0° |
| C6 | C5 | C4 | N3 | 4.6° | 0.0° |
| C5 | C6 | N1 | CAJ | 165.9° | 180.0° |
| C5 | C6 | N1 | C2 | 3.0° | 0.0° |
| C4 | N3 | C2 | CAK | 179.4° | 179.9° |
| C4 | N3 | C2 | N1 | 5.0° | 0.1° |
| C4 | N3 | C2 | O2 | 161.4° | 180.0° |
| C4 | N3 | CAK | H1 | 180.0° | 90.0° |
| C4 | N3 | CAK | H2 | 60.0° | 150.0° |
| C4 | N3 | CAK | H3 | 60.0° | 30.0° |
| N3 | C4 | N9 | H7 | 10.5° | 0.3° |
| C6 | N1 | C2 | N3 | 3.7° | 0.0° |
| C6 | N1 | CAJ | C2 | 163.7° | 180.0° |
| C6 | N1 | C2 | O2 | 162.6° | 180.0° |
| C6 | N1 | CAJ | H4 | 180.0° | 90.0° |
| C6 | N1 | CAJ | H5 | 60.0° | 150.0° |
| C6 | N1 | CAJ | H6 | 60.0° | 30.0° |
| N3 | C2 | N1 | CAJ | 166.6° | 179.9° |
| N3 | C2 | N1 | O2 | 166.3° | 180.0° |
| C2 | N3 | CAK | H1 | 0.6° | 90.0° |
| C2 | N3 | CAK | H2 | 119.4° | 29.9° |
| C2 | N3 | CAK | H3 | 120.6° | 149.9° |
| CAK | N3 | C2 | N1 | 175.6° | 180.0° |
| CAK | N3 | C2 | O2 | 18.0° | 0.1° |
| N3 | CAK | H1 | H2 | 120.0° | 120.0° |
| N3 | CAK | H1 | H3 | 120.1° | 120.1° |
| N3 | CAK | H2 | H3 | 120.0° | 120.0° |
| CAJ | N1 | C2 | O2 | 0.3° | 0.0° |
| N1 | CAJ | H4 | H5 | 120.0° | 120.0° |
| N1 | CAJ | H4 | H6 | 120.0° | 120.0° |
| N1 | CAJ | H5 | H6 | 120.0° | 120.0° |
| C2 | N1 | CAJ | H4 | 16.3° | 90.0° |
| C2 | N1 | CAJ | H5 | 136.3° | 30.0° |
| C2 | N1 | CAJ | H6 | 103.7° | 150.0° |
| H1 | CAK | H2 | H3 | 120.0° | 120.0° |
| H4 | CAJ | H5 | H6 | 120.0° | 120.0° |
| H8 | CAL | H9 | H10 | 120.0° | 120.0° |
