2ID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | PBB | doub | 1.48Å | 1.49Å | |
| OAD | PBB | sing | 1.61Å | 1.59Å | |
| OAE | PBB | sing | 1.61Å | 1.63Å | |
| PBB | OAQ | sing | 1.61Å | 1.61Å | |
| OAQ | CAJ | sing | 1.43Å | 1.41Å | |
| CAJ | CBA | sing | 1.53Å | 1.51Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| N6 | CAA | sing | 1.46Å | 1.47Å | |
| N6 | C6 | sing | 1.38Å | 1.32Å | |
| CBA | CAW | sing | 1.54Å | 1.58Å | |
| CBA | CAY | sing | 1.54Å | 1.49Å | |
| CBA | CAL | sing | 1.53Å | 1.49Å | |
| OAC | PBC | doub | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.41Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.33Å | Aromatic |
| OAG | PBC | sing | 1.61Å | 1.61Å | |
| CAW | OAR | sing | 1.43Å | 1.44Å | |
| CAW | CAK | sing | 1.55Å | 1.51Å | |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| CAY | CAL | sing | 1.53Å | 1.49Å | |
| CAY | CAX | sing | 1.54Å | 1.50Å | |
| N9 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| N9 | CAX | sing | 1.46Å | 1.48Å | |
| PBC | OAR | sing | 1.61Å | 1.64Å | |
| PBC | OAF | sing | 1.61Å | 1.60Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| CAX | CAK | sing | 1.55Å | 1.54Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | I2 | sing | 2.09Å | 2.10Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAG | H2 | sing | 0.97Å | 0.95Å | |
| CAW | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| OAD | H8 | sing | 0.97Å | 0.95Å | |
| OAE | H9 | sing | 0.97Å | 0.95Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAY | H12 | sing | 1.09Å | 1.10Å | |
| CAX | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | PBB | OAD | 115.2° | 109.5° |
| OAB | PBB | OAE | 112.6° | 109.4° |
| OAB | PBB | OAQ | 111.3° | 109.5° |
| OAD | PBB | OAE | 105.0° | 109.5° |
| OAD | PBB | OAQ | 106.3° | 109.5° |
| PBB | OAD | H8 | 109.5° | 114.0° |
| OAE | PBB | OAQ | 105.8° | 109.4° |
| PBB | OAE | H9 | 109.5° | 114.0° |
| PBB | OAQ | CAJ | 116.4° | 122.9° |
| OAQ | CAJ | CBA | 112.4° | 109.4° |
| OAQ | CAJ | H6 | 108.7° | 109.5° |
| OAQ | CAJ | H7 | 108.7° | 109.4° |
| CAJ | CBA | CAW | 119.6° | 117.4° |
| CAJ | CBA | CAY | 105.4° | 121.3° |
| CAJ | CBA | CAL | 119.1° | 119.8° |
| CBA | CAJ | H6 | 108.7° | 109.5° |
| CBA | CAJ | H7 | 108.7° | 109.4° |
| C8 | N7 | C5 | 107.6° | 109.4° |
| N7 | C8 | N9 | 108.8° | 110.0° |
| N7 | C8 | H14 | 125.6° | 125.0° |
| N7 | C5 | C6 | 132.2° | 134.6° |
| N7 | C5 | C4 | 107.7° | 107.1° |
| C8 | N9 | C4 | 107.2° | 107.4° |
| C8 | N9 | CAX | 128.6° | 126.3° |
| N9 | C8 | H14 | 125.6° | 125.0° |
| CAA | N6 | C6 | 117.2° | 120.0° |
| CAA | N6 | H15 | 107.5° | 120.0° |
| N6 | CAA | H16 | 109.5° | 109.5° |
| N6 | CAA | H17 | 109.5° | 109.4° |
| N6 | CAA | H18 | 109.5° | 109.5° |
| N6 | C6 | C5 | 116.8° | 120.8° |
| N6 | C6 | N1 | 121.8° | 120.8° |
| C6 | N6 | H15 | 107.5° | 120.0° |
| CAW | CBA | CAY | 105.5° | 106.6° |
| CAW | CBA | CAL | 121.2° | 118.2° |
| CBA | CAW | OAR | 111.6° | 110.5° |
| CBA | CAW | CAK | 106.5° | 104.2° |
| CBA | CAW | H3 | 109.3° | 110.6° |
| CAY | CBA | CAL | 60.2° | 59.8° |
| CBA | CAY | CAL | 60.0° | 59.8° |
| CBA | CAY | CAX | 110.1° | 106.6° |
| CBA | CAY | H12 | 116.5° | 121.4° |
| CBA | CAL | CAY | 59.8° | 60.4° |
| CBA | CAL | H10 | 120.0° | 117.5° |
| CBA | CAL | H11 | 120.0° | 117.5° |
| OAC | PBC | OAG | 113.1° | 109.5° |
| OAC | PBC | OAR | 114.2° | 109.5° |
| OAC | PBC | OAF | 108.2° | 109.5° |
| C6 | C5 | C4 | 120.0° | 118.2° |
| C5 | C6 | N1 | 121.4° | 118.5° |
| C5 | C4 | N9 | 108.6° | 106.1° |
| C5 | C4 | N3 | 119.8° | 119.1° |
| OAG | PBC | OAR | 107.9° | 109.4° |
| OAG | PBC | OAF | 104.7° | 109.4° |
| PBC | OAG | H2 | 109.5° | 114.0° |
| OAR | CAW | CAK | 107.8° | 110.5° |
| CAW | OAR | PBC | 122.4° | 123.0° |
| OAR | CAW | H3 | 111.2° | 110.4° |
| CAW | CAK | CAX | 105.6° | 102.7° |
| CAK | CAW | H3 | 110.3° | 110.5° |
| CAW | CAK | H4 | 110.4° | 110.8° |
| CAW | CAK | H5 | 110.5° | 110.7° |
| C6 | N1 | C2 | 118.7° | 121.2° |
| CAL | CAY | CAX | 124.0° | 118.2° |
| CAY | CAL | H10 | 120.0° | 117.5° |
| CAY | CAL | H11 | 120.1° | 117.5° |
| CAL | CAY | H12 | 116.3° | 119.3° |
| CAY | CAX | N9 | 108.4° | 110.5° |
| CAY | CAX | CAK | 106.2° | 104.2° |
| CAX | CAY | H12 | 116.2° | 117.7° |
| CAY | CAX | H13 | 110.2° | 110.5° |
| C4 | N9 | CAX | 124.2° | 126.3° |
| N9 | C4 | N3 | 131.6° | 134.9° |
| N9 | CAX | CAK | 111.8° | 110.5° |
| N9 | CAX | H13 | 110.4° | 110.5° |
| OAR | PBC | OAF | 108.1° | 109.5° |
| PBC | OAF | H1 | 109.5° | 114.1° |
| C4 | N3 | C2 | 119.6° | 120.7° |
| CAX | CAK | H4 | 110.4° | 110.7° |
| CAX | CAK | H5 | 110.4° | 110.9° |
| CAK | CAX | H13 | 109.7° | 110.5° |
| N1 | C2 | N3 | 120.5° | 122.4° |
| N1 | C2 | I2 | 119.3° | 118.8° |
| N3 | C2 | I2 | 120.2° | 118.8° |
| H4 | CAK | H5 | 109.5° | 110.7° |
| H6 | CAJ | H7 | 109.5° | 109.5° |
| H10 | CAL | H11 | 109.5° | 115.5° |
| H16 | CAA | H17 | 109.5° | 109.5° |
| H16 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | PBB | OAD | OAE | 124.4° | 119.9° |
| OAB | PBB | OAD | OAQ | 123.7° | 120.1° |
| OAB | PBB | OAE | OAQ | 121.8° | 120.0° |
| OAB | PBB | OAQ | CAJ | 169.7° | 55.0° |
| OAB | PBB | OAD | H8 | 0.0° | 180.0° |
| OAB | PBB | OAE | H9 | 0.0° | 60.0° |
| OAD | PBB | OAE | OAQ | 112.2° | 120.0° |
| OAD | PBB | OAQ | CAJ | 43.6° | 65.1° |
| OAD | PBB | OAE | H9 | 126.1° | 60.0° |
| OAE | PBB | OAQ | CAJ | 67.7° | 174.9° |
| OAE | PBB | OAD | H8 | 124.4° | 60.0° |
| PBB | OAQ | CAJ | CBA | 175.0° | 180.0° |
| PBB | OAQ | CAJ | H6 | 64.6° | 60.0° |
| PBB | OAQ | CAJ | H7 | 54.5° | 60.1° |
| OAQ | PBB | OAD | H8 | 123.7° | 59.9° |
| OAQ | PBB | OAE | H9 | 121.8° | 180.0° |
| OAQ | CAJ | CBA | H6 | 120.4° | 120.1° |
| OAQ | CAJ | CBA | H7 | 120.5° | 119.9° |
| OAQ | CAJ | CBA | CAW | 25.2° | 45.3° |
| OAQ | CAJ | CBA | CAY | 143.6° | 179.1° |
| OAQ | CAJ | CBA | CAL | 152.3° | 110.1° |
| OAQ | CAJ | H6 | H7 | 118.6° | 120.0° |
| CAJ | CBA | CAW | CAY | 118.4° | 139.9° |
| CAJ | CBA | CAW | CAL | 177.4° | 155.9° |
| CAJ | CBA | CAY | CAL | 115.1° | 108.6° |
| CAJ | CBA | CAW | OAR | 110.0° | 125.0° |
| CAJ | CBA | CAW | CAK | 132.6° | 116.4° |
| CAJ | CBA | CAY | CAX | 126.5° | 138.0° |
| CAJ | CBA | CAW | H3 | 13.4° | 2.4° |
| CBA | CAJ | H6 | H7 | 118.7° | 120.0° |
| CAJ | CBA | CAL | H10 | 158.8° | 141.3° |
| CAJ | CBA | CAL | H11 | 17.6° | 3.5° |
| CAJ | CBA | CAY | H12 | 8.5° | 0.6° |
| N7 | C8 | N9 | H14 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 179.9° | 180.0° |
| C8 | N7 | C5 | C4 | 0.0° | 0.0° |
| N7 | C8 | N9 | C4 | 0.0° | 0.0° |
| N7 | C8 | N9 | CAX | 178.5° | 179.7° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C5 | C6 | N6 | 0.2° | 0.0° |
| N7 | C5 | C6 | C4 | 180.0° | 180.0° |
| N7 | C5 | C6 | N1 | 179.9° | 179.9° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| N7 | C5 | C4 | N3 | 179.9° | 179.8° |
| C5 | N7 | C8 | H14 | 180.0° | 180.0° |
| C8 | N9 | C4 | C5 | 0.0° | 0.0° |
| C8 | N9 | CAX | CAY | 44.9° | 60.4° |
| C8 | N9 | C4 | CAX | 178.6° | 179.7° |
| C8 | N9 | C4 | N3 | 179.8° | 179.7° |
| C8 | N9 | CAX | CAK | 71.9° | 54.5° |
| C8 | N9 | CAX | H13 | 165.7° | 177.1° |
| CAA | N6 | C6 | H15 | 121.1° | 180.0° |
| CAA | N6 | C6 | C5 | 160.2° | 180.0° |
| CAA | N6 | C6 | N1 | 20.1° | 0.2° |
| N6 | CAA | H16 | H17 | 120.0° | 120.0° |
| N6 | CAA | H16 | H18 | 120.0° | 120.0° |
| N6 | CAA | H17 | H18 | 120.0° | 120.0° |
| N6 | C6 | C5 | N1 | 179.6° | 179.9° |
| N6 | C6 | C5 | C4 | 179.8° | 180.0° |
| N6 | C6 | N1 | C2 | 179.9° | 179.8° |
| C6 | N6 | CAA | H16 | 180.0° | 60.0° |
| C6 | N6 | CAA | H17 | 60.0° | 60.1° |
| C6 | N6 | CAA | H18 | 60.0° | 180.0° |
| CAW | CBA | CAY | CAL | 117.5° | 113.4° |
| CBA | CAW | OAR | CAK | 116.7° | 114.8° |
| CBA | CAW | OAR | H3 | 122.3° | 122.7° |
| CBA | CAW | CAK | H3 | 118.5° | 118.8° |
| CAW | CBA | CAY | CAX | 1.0° | 0.0° |
| CBA | CAW | OAR | PBC | 150.5° | 123.8° |
| CBA | CAW | CAK | CAX | 23.4° | 37.9° |
| CBA | CAW | CAK | H4 | 142.8° | 80.4° |
| CBA | CAW | CAK | H5 | 96.0° | 156.4° |
| CAW | CBA | CAJ | H6 | 145.6° | 74.7° |
| CAW | CBA | CAJ | H7 | 95.2° | 165.3° |
| CAW | CBA | CAL | H10 | 18.7° | 14.0° |
| CAW | CBA | CAL | H11 | 159.8° | 158.7° |
| CAW | CBA | CAY | H12 | 136.0° | 138.6° |
| CAY | CBA | CAW | OAR | 131.6° | 95.1° |
| CAY | CBA | CAW | CAK | 14.2° | 23.6° |
| CBA | CAY | CAL | CAX | 95.2° | 93.6° |
| CBA | CAY | CAL | H12 | 106.7° | 111.4° |
| CBA | CAY | CAX | H12 | 135.2° | 140.4° |
| CBA | CAY | CAX | N9 | 104.8° | 142.4° |
| CBA | CAY | CAX | CAK | 15.5° | 23.6° |
| CAY | CBA | CAW | H3 | 105.0° | 142.3° |
| CAY | CBA | CAJ | H6 | 96.0° | 59.1° |
| CAY | CBA | CAJ | H7 | 23.1° | 60.9° |
| CAY | CBA | CAL | H10 | 109.4° | 107.6° |
| CAY | CBA | CAL | H11 | 109.4° | 107.6° |
| CBA | CAY | CAX | H13 | 134.3° | 95.1° |
| CAL | CBA | CAW | OAR | 67.4° | 30.9° |
| CAL | CBA | CAW | CAK | 50.0° | 87.8° |
| CAL | CBA | CAW | H3 | 169.2° | 153.5° |
| CAL | CBA | CAJ | H6 | 31.8° | 129.8° |
| CAL | CBA | CAJ | H7 | 87.3° | 9.8° |
| CBA | CAL | H10 | H11 | 144.8° | 145.4° |
| OAC | PBC | OAG | OAR | 127.4° | 120.0° |
| OAC | PBC | OAG | OAF | 117.6° | 120.0° |
| OAC | PBC | OAR | CAW | 118.3° | 55.0° |
| OAC | PBC | OAR | OAF | 120.5° | 120.0° |
| OAC | PBC | OAF | H1 | 0.0° | 180.0° |
| OAC | PBC | OAG | H2 | 0.0° | 60.0° |
| C6 | C5 | C4 | N9 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.3° |
| C5 | C6 | N1 | C2 | 0.5° | 0.4° |
| C5 | C6 | N6 | H15 | 39.1° | 0.0° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C5 | C4 | N9 | N3 | 179.8° | 179.7° |
| C5 | C4 | N9 | CAX | 178.5° | 179.7° |
| C5 | C4 | N3 | C2 | 0.0° | 0.3° |
| OAG | PBC | OAR | CAW | 8.4° | 175.1° |
| OAG | PBC | OAR | OAF | 112.8° | 120.0° |
| OAG | PBC | OAF | H1 | 120.9° | 60.0° |
| OAR | CAW | CAK | H3 | 121.6° | 122.5° |
| CAW | OAR | PBC | OAF | 121.2° | 65.0° |
| OAR | CAW | CAK | CAX | 143.3° | 80.7° |
| OAR | CAW | CAK | H4 | 97.3° | 161.0° |
| OAR | CAW | CAK | H5 | 23.9° | 37.7° |
| CAW | CAK | CAX | CAY | 24.1° | 37.9° |
| CAW | CAK | CAX | N9 | 94.0° | 156.6° |
| CAK | CAW | OAR | PBC | 92.8° | 121.4° |
| CAW | CAK | CAX | H4 | 119.4° | 118.3° |
| CAW | CAK | CAX | H5 | 119.4° | 118.4° |
| CAW | CAK | H4 | H5 | 121.8° | 123.2° |
| CAW | CAK | CAX | H13 | 143.2° | 80.7° |
| C6 | N1 | C2 | N3 | 0.6° | 0.3° |
| C6 | N1 | C2 | I2 | 179.4° | 179.7° |
| N1 | C6 | N6 | H15 | 141.3° | 179.9° |
| CAL | CAY | CAX | H12 | 158.1° | 155.4° |
| CAL | CAY | CAX | N9 | 171.5° | 153.5° |
| CAL | CAY | CAX | CAK | 51.2° | 87.8° |
| CAY | CAL | H10 | H11 | 144.9° | 145.5° |
| CAL | CAY | CAX | H13 | 67.5° | 30.9° |
| CAY | CAX | N9 | C4 | 136.9° | 120.0° |
| CAY | CAX | N9 | CAK | 116.7° | 114.8° |
| CAY | CAX | N9 | H13 | 120.8° | 122.6° |
| CAY | CAX | CAK | H13 | 119.1° | 118.7° |
| CAY | CAX | CAK | H4 | 143.4° | 80.4° |
| CAY | CAX | CAK | H5 | 95.3° | 156.3° |
| CAX | CAY | CAL | H10 | 14.3° | 14.0° |
| CAX | CAY | CAL | H11 | 155.4° | 158.8° |
| C4 | N9 | CAX | CAK | 106.4° | 125.2° |
| N9 | C4 | N3 | C2 | 179.8° | 180.0° |
| C4 | N9 | CAX | H13 | 16.0° | 2.6° |
| C4 | N9 | C8 | H14 | 180.0° | 180.0° |
| CAX | N9 | C4 | N3 | 1.3° | 0.0° |
| N9 | CAX | CAK | H13 | 122.9° | 122.6° |
| N9 | CAX | CAK | H4 | 25.4° | 38.3° |
| N9 | CAX | CAK | H5 | 146.6° | 85.0° |
| N9 | CAX | CAY | H12 | 30.4° | 2.0° |
| CAX | N9 | C8 | H14 | 1.6° | 0.3° |
| OAR | PBC | OAF | H1 | 124.2° | 60.0° |
| OAR | PBC | OAG | H2 | 127.4° | 180.0° |
| PBC | OAR | CAW | H3 | 28.2° | 1.1° |
| OAF | PBC | OAG | H2 | 117.6° | 60.0° |
| C4 | N3 | C2 | N1 | 0.4° | 0.1° |
| C4 | N3 | C2 | I2 | 179.7° | 180.0° |
| CAX | CAK | CAW | H3 | 95.1° | 156.7° |
| CAX | CAK | H4 | H5 | 121.8° | 123.4° |
| CAK | CAX | CAY | H12 | 150.6° | 116.8° |
| N1 | C2 | N3 | I2 | 180.0° | 180.0° |
| H3 | CAW | CAK | H4 | 24.3° | 38.4° |
| H3 | CAW | CAK | H5 | 145.5° | 84.8° |
| H4 | CAK | CAX | H13 | 97.5° | 160.9° |
| H5 | CAK | CAX | H13 | 23.7° | 37.6° |
| H10 | CAL | CAY | H12 | 143.8° | 141.0° |
| H11 | CAL | CAY | H12 | 2.7° | 3.7° |
| H12 | CAY | CAX | H13 | 90.6° | 124.5° |
| H15 | N6 | CAA | H16 | 58.8° | 120.0° |
| H15 | N6 | CAA | H17 | 61.2° | 120.0° |
| H15 | N6 | CAA | H18 | 178.9° | 0.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
