D1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | CAA | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | CAC | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.35Å | 1.40Å | Aromatic |
| CAC | HAC1 | sing | 1.09Å | 1.10Å | |
| CAC | HAC2 | sing | 1.09Å | 1.10Å | |
| CAC | HAC3 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.34Å | 1.40Å | Aromatic |
| N1 | CAK | sing | 1.47Å | 1.48Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAL | NBB | sing | 1.46Å | 1.48Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| NBB | CAP | sing | 1.35Å | 1.40Å | Aromatic |
| NBB | CAR | sing | 1.34Å | 1.40Å | Aromatic |
| CAP | OAF | doub | 1.22Å | 1.23Å | |
| CAP | CAV | sing | 1.41Å | 1.39Å | Aromatic |
| CAV | NAX | sing | 1.38Å | 1.33Å | Aromatic |
| CAV | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| NAX | CAB | sing | 1.46Å | 1.48Å | |
| NAX | CAJ | sing | 1.35Å | 1.33Å | Aromatic |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAJ | NAN | doub | 1.31Å | 1.33Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAN | CAT | sing | 1.34Å | 1.33Å | Aromatic |
| CAT | NAZ | sing | 1.39Å | 1.40Å | Aromatic |
| NAZ | CAD | sing | 1.46Å | 1.48Å | |
| NAZ | CAR | sing | 1.35Å | 1.40Å | Aromatic |
| CAD | HAD1 | sing | 1.09Å | 1.10Å | |
| CAD | HAD2 | sing | 1.09Å | 1.10Å | |
| CAD | HAD3 | sing | 1.09Å | 1.10Å | |
| CAR | OAH | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 120.6° | 120.4° |
| O6 | C6 | N1 | 119.3° | 120.4° |
| C5 | C6 | N1 | 120.0° | 119.2° |
| C6 | C5 | N7 | 134.1° | 134.6° |
| C6 | C5 | C4 | 119.8° | 119.2° |
| C6 | N1 | C2 | 120.3° | 121.0° |
| C6 | N1 | CAK | 118.9° | 119.5° |
| N7 | C5 | C4 | 106.0° | 106.3° |
| C5 | N7 | CAA | 125.8° | 126.5° |
| C5 | N7 | C8 | 109.9° | 107.0° |
| C5 | C4 | N9 | 107.3° | 107.2° |
| C5 | C4 | N3 | 120.7° | 118.8° |
| CAA | N7 | C8 | 124.3° | 126.4° |
| N7 | CAA | HAA1 | 109.4° | 109.5° |
| N7 | CAA | HAA2 | 109.5° | 109.4° |
| N7 | CAA | HAA3 | 109.5° | 109.5° |
| N7 | C8 | N9 | 107.8° | 109.7° |
| N7 | C8 | H8 | 126.1° | 125.2° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| N9 | C8 | H8 | 126.1° | 125.1° |
| C8 | N9 | C4 | 109.0° | 109.8° |
| N9 | C4 | N3 | 132.0° | 133.9° |
| C4 | N3 | CAC | 119.8° | 119.9° |
| C4 | N3 | C2 | 119.7° | 120.1° |
| CAC | N3 | C2 | 120.5° | 119.9° |
| N3 | CAC | HAC1 | 109.5° | 109.4° |
| N3 | CAC | HAC2 | 109.5° | 109.5° |
| N3 | CAC | HAC3 | 109.5° | 109.5° |
| N3 | C2 | O2 | 121.1° | 119.2° |
| N3 | C2 | N1 | 119.4° | 121.6° |
| HAC1 | CAC | HAC2 | 109.5° | 109.4° |
| HAC1 | CAC | HAC3 | 109.5° | 109.5° |
| HAC2 | CAC | HAC3 | 109.4° | 109.5° |
| O2 | C2 | N1 | 119.5° | 119.2° |
| C2 | N1 | CAK | 118.9° | 119.5° |
| N1 | CAK | CAL | 111.7° | 109.5° |
| N1 | CAK | HAK1 | 108.2° | 109.4° |
| N1 | CAK | HAK2 | 108.7° | 109.4° |
| CAL | CAK | HAK1 | 108.2° | 109.5° |
| CAL | CAK | HAK2 | 108.7° | 109.5° |
| CAK | CAL | NBB | 106.0° | 109.5° |
| CAK | CAL | HAL1 | 111.4° | 109.5° |
| CAK | CAL | HAL2 | 110.6° | 109.4° |
| HAK1 | CAK | HAK2 | 111.2° | 109.5° |
| NBB | CAL | HAL1 | 111.4° | 109.5° |
| NBB | CAL | HAL2 | 110.6° | 109.5° |
| CAL | NBB | CAP | 119.8° | 119.5° |
| CAL | NBB | CAR | 119.8° | 119.5° |
| HAL1 | CAL | HAL2 | 106.9° | 109.5° |
| CAP | NBB | CAR | 120.4° | 120.9° |
| NBB | CAP | OAF | 119.9° | 120.4° |
| NBB | CAP | CAV | 119.9° | 119.2° |
| NBB | CAR | NAZ | 119.3° | 121.7° |
| NBB | CAR | OAH | 119.7° | 119.2° |
| OAF | CAP | CAV | 120.1° | 120.4° |
| CAP | CAV | NAX | 133.8° | 134.6° |
| CAP | CAV | CAT | 120.1° | 119.2° |
| NAX | CAV | CAT | 106.1° | 106.2° |
| CAV | NAX | CAB | 125.3° | 126.5° |
| CAV | NAX | CAJ | 109.9° | 107.0° |
| CAV | CAT | NAN | 107.2° | 107.3° |
| CAV | CAT | NAZ | 120.4° | 118.8° |
| CAB | NAX | CAJ | 124.8° | 126.5° |
| NAX | CAB | HAB1 | 109.5° | 109.5° |
| NAX | CAB | HAB2 | 109.5° | 109.5° |
| NAX | CAB | HAB3 | 109.5° | 109.5° |
| NAX | CAJ | NAN | 107.8° | 109.7° |
| NAX | CAJ | HAJ | 126.1° | 125.2° |
| HAB1 | CAB | HAB2 | 109.5° | 109.4° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.4° | 109.5° |
| NAN | CAJ | HAJ | 126.1° | 125.1° |
| CAJ | NAN | CAT | 109.0° | 109.8° |
| NAN | CAT | NAZ | 132.4° | 133.9° |
| CAT | NAZ | CAD | 119.9° | 119.9° |
| CAT | NAZ | CAR | 119.9° | 120.1° |
| CAD | NAZ | CAR | 120.1° | 120.0° |
| NAZ | CAD | HAD1 | 109.5° | 109.5° |
| NAZ | CAD | HAD2 | 109.5° | 109.5° |
| NAZ | CAD | HAD3 | 109.5° | 109.5° |
| NAZ | CAR | OAH | 120.9° | 119.2° |
| HAD1 | CAD | HAD2 | 109.5° | 109.4° |
| HAD1 | CAD | HAD3 | 109.5° | 109.4° |
| HAD2 | CAD | HAD3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | N1 | 177.1° | 179.8° |
| O6 | C6 | C5 | N7 | 8.1° | 0.6° |
| O6 | C6 | C5 | C4 | 175.9° | 179.8° |
| O6 | C6 | N1 | C2 | 173.8° | 179.9° |
| O6 | C6 | N1 | CAK | 21.7° | 0.0° |
| C6 | C5 | N7 | C4 | 176.3° | 179.3° |
| C6 | C5 | N7 | CAA | 5.5° | 0.6° |
| C6 | C5 | N7 | C8 | 175.8° | 179.6° |
| C6 | C5 | C4 | N9 | 176.6° | 179.8° |
| C6 | C5 | C4 | N3 | 1.1° | 0.5° |
| C5 | C6 | N1 | C2 | 3.4° | 0.2° |
| C5 | C6 | N1 | CAK | 161.2° | 179.8° |
| N1 | C6 | C5 | N7 | 174.8° | 179.6° |
| N1 | C6 | C5 | C4 | 1.2° | 0.4° |
| C6 | N1 | C2 | N3 | 3.2° | 0.1° |
| C6 | N1 | C2 | O2 | 172.9° | 180.0° |
| C6 | N1 | C2 | CAK | 164.6° | 179.9° |
| C6 | N1 | CAK | CAL | 100.0° | 90.0° |
| C6 | N1 | CAK | HAK1 | 140.9° | 30.1° |
| C6 | N1 | CAK | HAK2 | 20.0° | 150.0° |
| C5 | N7 | CAA | C8 | 178.5° | 179.7° |
| C5 | N7 | CAA | HAA1 | 86.9° | 90.2° |
| C5 | N7 | CAA | HAA2 | 153.1° | 29.7° |
| C5 | N7 | CAA | HAA3 | 33.1° | 149.7° |
| C5 | N7 | C8 | N9 | 0.4° | 0.2° |
| C5 | N7 | C8 | H8 | 179.6° | 179.8° |
| N7 | C5 | C4 | N9 | 0.4° | 0.4° |
| N7 | C5 | C4 | N3 | 178.1° | 179.9° |
| C4 | C5 | N7 | CAA | 178.2° | 179.9° |
| C4 | C5 | N7 | C8 | 0.5° | 0.4° |
| C5 | C4 | N9 | C8 | 0.2° | 0.3° |
| C5 | C4 | N9 | N3 | 177.3° | 179.7° |
| C5 | C4 | N3 | CAC | 179.5° | 179.8° |
| C5 | C4 | N3 | C2 | 1.2° | 0.2° |
| N7 | CAA | HAA1 | HAA2 | 120.0° | 119.9° |
| N7 | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| N7 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | N7 | C8 | N9 | 178.3° | 180.0° |
| CAA | N7 | C8 | H8 | 1.7° | 0.0° |
| C8 | N7 | CAA | HAA1 | 94.6° | 90.1° |
| C8 | N7 | CAA | HAA2 | 25.4° | 150.0° |
| C8 | N7 | CAA | HAA3 | 145.4° | 30.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.1° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| C8 | N9 | C4 | N3 | 177.4° | 179.9° |
| H8 | C8 | N9 | C4 | 179.9° | 180.0° |
| N9 | C4 | N3 | CAC | 2.6° | 0.1° |
| N9 | C4 | N3 | C2 | 175.8° | 179.9° |
| C4 | N3 | CAC | C2 | 178.3° | 180.0° |
| C4 | N3 | CAC | HAC1 | 154.5° | 90.1° |
| C4 | N3 | CAC | HAC2 | 85.5° | 150.0° |
| C4 | N3 | CAC | HAC3 | 34.5° | 29.9° |
| C4 | N3 | C2 | O2 | 175.1° | 180.0° |
| C4 | N3 | C2 | N1 | 1.0° | 0.0° |
| N3 | CAC | HAC1 | HAC2 | 120.0° | 120.0° |
| N3 | CAC | HAC1 | HAC3 | 120.0° | 120.0° |
| N3 | CAC | HAC2 | HAC3 | 120.0° | 120.1° |
| CAC | N3 | C2 | O2 | 6.5° | 0.0° |
| CAC | N3 | C2 | N1 | 177.4° | 180.0° |
| C2 | N3 | CAC | HAC1 | 23.8° | 89.9° |
| C2 | N3 | CAC | HAC2 | 96.2° | 30.0° |
| C2 | N3 | CAC | HAC3 | 143.8° | 150.1° |
| N3 | C2 | O2 | N1 | 176.1° | 180.0° |
| N3 | C2 | N1 | CAK | 161.3° | 180.0° |
| HAC1 | CAC | HAC2 | HAC3 | 120.0° | 120.0° |
| O2 | C2 | N1 | CAK | 22.5° | 0.1° |
| C2 | N1 | CAK | CAL | 95.2° | 90.0° |
| C2 | N1 | CAK | HAK1 | 23.9° | 150.0° |
| C2 | N1 | CAK | HAK2 | 144.8° | 30.0° |
| N1 | CAK | CAL | HAK1 | 119.1° | 120.0° |
| N1 | CAK | CAL | HAK2 | 120.0° | 120.0° |
| N1 | CAK | HAK1 | HAK2 | 119.4° | 120.0° |
| N1 | CAK | CAL | NBB | 177.5° | 180.0° |
| N1 | CAK | CAL | HAL1 | 61.2° | 60.0° |
| N1 | CAK | CAL | HAL2 | 57.5° | 60.0° |
| CAL | CAK | HAK1 | HAK2 | 119.4° | 120.0° |
| CAK | CAL | NBB | HAL1 | 121.3° | 120.0° |
| CAK | CAL | NBB | HAL2 | 120.0° | 120.0° |
| CAK | CAL | HAL1 | HAL2 | 120.9° | 120.0° |
| CAK | CAL | NBB | CAP | 87.2° | 90.2° |
| CAK | CAL | NBB | CAR | 92.2° | 90.0° |
| HAK1 | CAK | CAL | NBB | 58.4° | 60.0° |
| HAK1 | CAK | CAL | HAL1 | 179.7° | 180.0° |
| HAK1 | CAK | CAL | HAL2 | 61.6° | 60.0° |
| HAK2 | CAK | CAL | NBB | 62.6° | 60.0° |
| HAK2 | CAK | CAL | HAL1 | 58.8° | 60.0° |
| HAK2 | CAK | CAL | HAL2 | 177.5° | 180.0° |
| NBB | CAL | HAL1 | HAL2 | 120.9° | 120.0° |
| CAL | NBB | CAP | CAR | 179.4° | 179.8° |
| CAL | NBB | CAP | OAF | 3.8° | 0.1° |
| CAL | NBB | CAP | CAV | 180.0° | 179.8° |
| CAL | NBB | CAR | NAZ | 180.0° | 180.0° |
| CAL | NBB | CAR | OAH | 3.7° | 0.0° |
| HAL1 | CAL | NBB | CAP | 34.1° | 149.8° |
| HAL1 | CAL | NBB | CAR | 146.5° | 30.0° |
| HAL2 | CAL | NBB | CAP | 152.8° | 29.7° |
| HAL2 | CAL | NBB | CAR | 27.8° | 150.0° |
| NBB | CAP | OAF | CAV | 176.2° | 179.9° |
| NBB | CAP | CAV | NAX | 178.6° | 179.9° |
| NBB | CAP | CAV | CAT | 0.4° | 0.4° |
| CAP | NBB | CAR | NAZ | 0.6° | 0.2° |
| CAP | NBB | CAR | OAH | 175.7° | 179.8° |
| CAR | NBB | CAP | OAF | 175.7° | 179.6° |
| CAR | NBB | CAP | CAV | 0.5° | 0.4° |
| NBB | CAR | NAZ | CAT | 0.5° | 0.0° |
| NBB | CAR | NAZ | CAD | 178.2° | 180.0° |
| NBB | CAR | NAZ | OAH | 176.3° | 180.0° |
| OAF | CAP | CAV | NAX | 2.4° | 0.0° |
| OAF | CAP | CAV | CAT | 175.8° | 179.6° |
| CAP | CAV | NAX | CAT | 178.4° | 179.7° |
| CAP | CAV | NAX | CAB | 1.8° | 0.3° |
| CAP | CAV | NAX | CAJ | 178.2° | 179.7° |
| CAP | CAV | CAT | NAN | 178.4° | 179.7° |
| CAP | CAV | CAT | NAZ | 0.3° | 0.2° |
| CAV | NAX | CAB | CAJ | 180.0° | 180.0° |
| CAV | NAX | CAB | HAB1 | 118.7° | 90.0° |
| CAV | NAX | CAB | HAB2 | 1.4° | 29.9° |
| CAV | NAX | CAB | HAB3 | 121.3° | 150.0° |
| CAV | NAX | CAJ | NAN | 0.0° | 0.0° |
| CAV | NAX | CAJ | HAJ | 180.0° | 179.9° |
| NAX | CAV | CAT | NAN | 0.2° | 0.0° |
| NAX | CAV | CAT | NAZ | 179.0° | 180.0° |
| CAT | CAV | NAX | CAB | 179.9° | 180.0° |
| CAT | CAV | NAX | CAJ | 0.1° | 0.0° |
| CAV | CAT | NAN | CAJ | 0.2° | 0.0° |
| CAV | CAT | NAN | NAZ | 178.6° | 180.0° |
| CAV | CAT | NAZ | CAD | 178.3° | 180.0° |
| CAV | CAT | NAZ | CAR | 0.4° | 0.0° |
| NAX | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAX | CAB | HAB1 | HAB3 | 120.0° | 120.1° |
| NAX | CAB | HAB2 | HAB3 | 120.0° | 120.1° |
| CAB | NAX | CAJ | NAN | 180.0° | 180.0° |
| CAB | NAX | CAJ | HAJ | 0.0° | 0.1° |
| CAJ | NAX | CAB | HAB1 | 61.3° | 90.0° |
| CAJ | NAX | CAB | HAB2 | 178.6° | 150.0° |
| CAJ | NAX | CAB | HAB3 | 58.7° | 30.0° |
| NAX | CAJ | NAN | HAJ | 180.0° | 179.9° |
| NAX | CAJ | NAN | CAT | 0.1° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 119.9° |
| CAJ | NAN | CAT | NAZ | 178.7° | 180.0° |
| HAJ | CAJ | NAN | CAT | 179.9° | 179.9° |
| NAN | CAT | NAZ | CAD | 3.3° | 0.0° |
| NAN | CAT | NAZ | CAR | 178.0° | 180.0° |
| CAT | NAZ | CAD | CAR | 178.7° | 180.0° |
| CAT | NAZ | CAD | HAD1 | 8.7° | 180.0° |
| CAT | NAZ | CAD | HAD2 | 111.3° | 60.0° |
| CAT | NAZ | CAD | HAD3 | 128.7° | 60.0° |
| CAT | NAZ | CAR | OAH | 175.8° | 180.0° |
| NAZ | CAD | HAD1 | HAD2 | 120.0° | 120.0° |
| NAZ | CAD | HAD1 | HAD3 | 120.0° | 120.0° |
| NAZ | CAD | HAD2 | HAD3 | 120.0° | 120.1° |
| CAD | NAZ | CAR | OAH | 5.5° | 0.0° |
| CAR | NAZ | CAD | HAD1 | 172.6° | 0.0° |
| CAR | NAZ | CAD | HAD2 | 67.4° | 120.0° |
| CAR | NAZ | CAD | HAD3 | 52.6° | 120.0° |
| HAD1 | CAD | HAD2 | HAD3 | 120.0° | 119.9° |
