0OJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | PBC | doub | 1.48Å | 1.53Å | |
| OAF | PBC | sing | 1.61Å | 1.50Å | |
| OAG | PBC | sing | 1.61Å | 1.52Å | |
| PBC | OAS | sing | 1.61Å | 1.60Å | |
| OAH | PBD | doub | 1.48Å | 1.52Å | |
| OAC | PBD | sing | 1.61Å | 1.51Å | |
| OAT | PBD | sing | 1.61Å | 1.57Å | |
| OAT | PBE | sing | 1.61Å | 1.57Å | |
| PBD | OAR | sing | 1.61Å | 1.59Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| OAS | PBE | sing | 1.61Å | 1.58Å | |
| PBE | OAI | doub | 1.48Å | 1.50Å | |
| PBE | OAD | sing | 1.61Å | 1.51Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.44Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| OAR | CAL | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| CAL | CAY | sing | 1.53Å | 1.44Å | |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| N9 | CBB | sing | 1.47Å | 1.46Å | |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| CAM | CAX | sing | 1.55Å | 1.49Å | |
| CAM | CBB | sing | 1.54Å | 1.49Å | |
| CAY | CAZ | sing | 1.54Å | 1.54Å | |
| CAY | CAX | sing | 1.55Å | 1.50Å | |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| CAZ | CBB | sing | 1.54Å | 1.51Å | |
| CAZ | CAN | sing | 1.53Å | 1.51Å | |
| CAX | OAE | sing | 1.43Å | 1.34Å | |
| CBB | CAN | sing | 1.53Å | 1.51Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAG | H2 | sing | 0.97Å | 0.95Å | |
| OAD | H3 | sing | 0.97Å | 0.95Å | |
| OAC | H4 | sing | 0.97Å | 0.95Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAY | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAX | H11 | sing | 1.09Å | 1.10Å | |
| OAE | H12 | sing | 0.97Å | 0.95Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | PBC | OAF | 106.8° | 109.5° |
| OAB | PBC | OAG | 113.1° | 109.5° |
| OAB | PBC | OAS | 111.7° | 109.5° |
| OAF | PBC | OAG | 104.3° | 109.5° |
| OAF | PBC | OAS | 112.7° | 109.4° |
| PBC | OAF | H1 | 109.5° | 114.0° |
| OAG | PBC | OAS | 108.2° | 109.5° |
| PBC | OAG | H2 | 109.5° | 114.0° |
| PBC | OAS | PBE | 122.7° | 133.9° |
| OAH | PBD | OAC | 108.8° | 109.5° |
| OAH | PBD | OAT | 107.6° | 109.5° |
| OAH | PBD | OAR | 110.5° | 109.5° |
| OAC | PBD | OAT | 107.2° | 109.5° |
| OAC | PBD | OAR | 111.9° | 109.5° |
| PBD | OAC | H4 | 109.5° | 114.0° |
| PBD | OAT | PBE | 125.0° | 134.0° |
| OAT | PBD | OAR | 110.7° | 109.5° |
| OAT | PBE | OAS | 103.1° | 109.4° |
| OAT | PBE | OAI | 112.2° | 109.5° |
| OAT | PBE | OAD | 111.5° | 109.5° |
| PBD | OAR | CAL | 119.5° | 123.0° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| C2 | N1 | C6 | 119.6° | 121.2° |
| N1 | C2 | H16 | 119.2° | 118.8° |
| C2 | N3 | C4 | 120.6° | 120.6° |
| N3 | C2 | H16 | 119.1° | 118.8° |
| N1 | C6 | N6 | 119.8° | 120.8° |
| N1 | C6 | C5 | 120.8° | 118.5° |
| OAS | PBE | OAI | 110.4° | 109.5° |
| OAS | PBE | OAD | 110.3° | 109.5° |
| OAI | PBE | OAD | 109.3° | 109.5° |
| PBE | OAD | H3 | 109.5° | 114.0° |
| N3 | C4 | C5 | 120.0° | 119.1° |
| N3 | C4 | N9 | 133.5° | 134.9° |
| N6 | C6 | C5 | 119.4° | 120.8° |
| C6 | N6 | H17 | 109.5° | 120.0° |
| C6 | N6 | H18 | 109.4° | 120.0° |
| C6 | C5 | C4 | 117.4° | 118.2° |
| C6 | C5 | N7 | 135.5° | 134.7° |
| OAR | CAL | CAY | 118.7° | 109.5° |
| OAR | CAL | H5 | 107.1° | 109.5° |
| OAR | CAL | H6 | 107.1° | 109.5° |
| C5 | C4 | N9 | 106.5° | 106.0° |
| C4 | C5 | N7 | 107.1° | 107.2° |
| C4 | N9 | CBB | 128.1° | 126.3° |
| C4 | N9 | C8 | 109.2° | 107.4° |
| CAL | CAY | CAZ | 110.0° | 110.5° |
| CAL | CAY | CAX | 111.0° | 110.5° |
| CAY | CAL | H5 | 107.1° | 109.5° |
| CAY | CAL | H6 | 107.1° | 109.5° |
| CAL | CAY | H7 | 110.6° | 110.4° |
| C5 | N7 | C8 | 109.0° | 109.4° |
| CBB | N9 | C8 | 122.7° | 126.3° |
| N9 | CBB | CAM | 106.3° | 117.4° |
| N9 | CBB | CAZ | 134.2° | 121.3° |
| N9 | CBB | CAN | 112.8° | 119.7° |
| N9 | C8 | N7 | 108.2° | 110.0° |
| N9 | C8 | H15 | 125.9° | 125.0° |
| CAX | CAM | CBB | 106.1° | 104.2° |
| CAM | CAX | CAY | 106.1° | 102.7° |
| CAM | CAX | OAE | 110.2° | 110.8° |
| CAM | CAX | H11 | 109.7° | 110.9° |
| CAX | CAM | H13 | 110.3° | 110.5° |
| CAX | CAM | H14 | 110.3° | 110.5° |
| CAM | CBB | CAZ | 107.3° | 106.6° |
| CAM | CBB | CAN | 133.7° | 118.2° |
| CBB | CAM | H13 | 110.3° | 110.5° |
| CBB | CAM | H14 | 110.3° | 110.5° |
| CAZ | CAY | CAX | 106.0° | 104.2° |
| CAY | CAZ | CBB | 105.9° | 106.6° |
| CAY | CAZ | CAN | 125.3° | 118.2° |
| CAZ | CAY | H7 | 109.3° | 110.5° |
| CAY | CAZ | H8 | 116.3° | 117.4° |
| CAY | CAX | OAE | 109.4° | 110.8° |
| CAX | CAY | H7 | 109.8° | 110.6° |
| CAY | CAX | H11 | 109.5° | 110.7° |
| N7 | C8 | H15 | 125.9° | 125.0° |
| CBB | CAZ | CAN | 59.7° | 59.8° |
| CAZ | CBB | CAN | 60.1° | 59.8° |
| CBB | CAZ | H8 | 116.8° | 121.3° |
| CAZ | CAN | CBB | 60.1° | 60.4° |
| CAN | CAZ | H8 | 116.8° | 119.7° |
| CAZ | CAN | H9 | 120.0° | 117.5° |
| CAZ | CAN | H10 | 120.0° | 117.5° |
| OAE | CAX | H11 | 111.9° | 110.7° |
| CAX | OAE | H12 | 109.5° | 114.0° |
| CBB | CAN | H9 | 120.0° | 117.4° |
| CBB | CAN | H10 | 120.0° | 117.5° |
| H5 | CAL | H6 | 109.4° | 109.5° |
| H9 | CAN | H10 | 109.4° | 115.5° |
| H13 | CAM | H14 | 109.5° | 110.5° |
| H17 | N6 | H18 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | PBC | OAF | OAG | 119.9° | 120.0° |
| OAB | PBC | OAF | OAS | 123.0° | 120.0° |
| OAB | PBC | OAG | OAS | 124.2° | 120.1° |
| OAB | PBC | OAS | PBE | 70.0° | 40.1° |
| OAB | PBC | OAF | H1 | 0.0° | 60.0° |
| OAB | PBC | OAG | H2 | 0.0° | 180.0° |
| OAF | PBC | OAG | OAS | 120.2° | 119.9° |
| OAF | PBC | OAS | PBE | 50.2° | 160.0° |
| OAF | PBC | OAG | H2 | 115.6° | 60.0° |
| OAG | PBC | OAS | PBE | 164.9° | 80.0° |
| OAG | PBC | OAF | H1 | 119.9° | 60.1° |
| PBC | OAS | PBE | OAT | 33.5° | 165.0° |
| PBC | OAS | PBE | OAI | 86.6° | 45.0° |
| PBC | OAS | PBE | OAD | 152.6° | 75.0° |
| OAS | PBC | OAF | H1 | 123.0° | 180.0° |
| OAS | PBC | OAG | H2 | 124.2° | 59.9° |
| OAH | PBD | OAC | OAT | 116.1° | 120.0° |
| OAH | PBD | OAC | OAR | 122.3° | 120.0° |
| OAH | PBD | OAT | OAR | 120.8° | 120.0° |
| OAH | PBD | OAT | PBE | 148.8° | 45.0° |
| OAH | PBD | OAR | CAL | 130.3° | 55.0° |
| OAH | PBD | OAC | H4 | 0.0° | 180.0° |
| OAC | PBD | OAT | OAR | 122.3° | 120.0° |
| OAC | PBD | OAT | PBE | 94.3° | 75.0° |
| OAC | PBD | OAR | CAL | 9.0° | 65.0° |
| PBD | OAT | PBE | OAS | 165.0° | 160.0° |
| PBD | OAT | PBE | OAI | 76.2° | 40.0° |
| PBD | OAT | PBE | OAD | 46.8° | 80.0° |
| OAT | PBD | OAR | CAL | 110.5° | 175.0° |
| OAT | PBD | OAC | H4 | 116.1° | 59.9° |
| PBE | OAT | PBD | OAR | 28.0° | 165.0° |
| OAT | PBE | OAS | OAI | 120.0° | 120.0° |
| OAT | PBE | OAS | OAD | 119.1° | 120.0° |
| OAT | PBE | OAI | OAD | 124.2° | 120.0° |
| OAT | PBE | OAD | H3 | 124.6° | 60.0° |
| PBD | OAR | CAL | CAY | 179.8° | 180.0° |
| OAR | PBD | OAC | H4 | 122.3° | 60.0° |
| PBD | OAR | CAL | H5 | 58.5° | 60.0° |
| PBD | OAR | CAL | H6 | 58.9° | 60.0° |
| N1 | C2 | N3 | H16 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C6 | N6 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.4° |
| N3 | C2 | N1 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | C5 | 0.4° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 179.5° |
| N1 | C6 | N6 | C5 | 180.0° | 179.6° |
| N1 | C6 | C5 | C4 | 0.1° | 0.4° |
| N1 | C6 | C5 | N7 | 179.7° | 179.9° |
| C6 | N1 | C2 | H16 | 179.9° | 180.0° |
| N1 | C6 | N6 | H17 | 0.0° | 0.1° |
| N1 | C6 | N6 | H18 | 120.0° | 180.0° |
| OAS | PBE | OAI | OAD | 121.4° | 120.0° |
| OAS | PBE | OAD | H3 | 121.5° | 60.0° |
| OAI | PBE | OAD | H3 | 0.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.2° |
| N3 | C4 | C5 | N9 | 179.5° | 179.6° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N3 | C4 | N9 | CBB | 0.1° | 0.3° |
| N3 | C4 | N9 | C8 | 179.1° | 179.9° |
| C4 | N3 | C2 | H16 | 179.7° | 179.9° |
| N6 | C6 | C5 | C4 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.3° | 0.3° |
| C6 | N6 | H17 | H18 | 120.0° | 179.9° |
| C6 | C5 | C4 | N7 | 179.7° | 179.8° |
| C6 | C5 | C4 | N9 | 179.7° | 179.8° |
| C6 | C5 | N7 | C8 | 179.4° | 180.0° |
| C5 | C6 | N6 | H17 | 180.0° | 179.5° |
| C5 | C6 | N6 | H18 | 60.0° | 0.4° |
| OAR | CAL | CAY | H5 | 121.3° | 120.0° |
| OAR | CAL | CAY | H6 | 121.3° | 120.0° |
| OAR | CAL | CAY | CAZ | 106.7° | 175.0° |
| OAR | CAL | CAY | CAX | 10.3° | 70.2° |
| OAR | CAL | H5 | H6 | 115.8° | 120.0° |
| OAR | CAL | CAY | H7 | 132.5° | 52.4° |
| C5 | C4 | N9 | CBB | 179.5° | 179.9° |
| C5 | C4 | N9 | C8 | 0.3° | 0.4° |
| C4 | C5 | N7 | C8 | 0.2° | 0.2° |
| N9 | C4 | C5 | N7 | 0.1° | 0.4° |
| C4 | N9 | CBB | C8 | 179.1° | 179.7° |
| C4 | N9 | CBB | CAM | 64.2° | 45.9° |
| C4 | N9 | C8 | N7 | 0.4° | 0.3° |
| C4 | N9 | CBB | CAZ | 71.4° | 179.8° |
| C4 | N9 | CBB | CAN | 141.2° | 109.6° |
| C4 | N9 | C8 | H15 | 179.6° | 179.8° |
| CAL | CAY | CAX | CAM | 95.0° | 156.6° |
| CAL | CAY | CAZ | CAX | 120.1° | 118.7° |
| CAL | CAY | CAZ | H7 | 121.6° | 122.5° |
| CAL | CAY | CAX | H7 | 122.6° | 122.5° |
| CAL | CAY | CAZ | CBB | 110.7° | 142.2° |
| CAL | CAY | CAZ | CAN | 174.6° | 153.6° |
| CAL | CAY | CAX | OAE | 146.1° | 85.1° |
| CAY | CAL | H5 | H6 | 115.8° | 120.0° |
| CAL | CAY | CAZ | H8 | 20.8° | 2.3° |
| CAL | CAY | CAX | H11 | 23.2° | 38.2° |
| C5 | N7 | C8 | N9 | 0.4° | 0.0° |
| C5 | N7 | C8 | H15 | 179.6° | 180.0° |
| N9 | CBB | CAM | CAX | 172.7° | 116.4° |
| N9 | CBB | CAM | CAZ | 148.3° | 140.0° |
| N9 | CBB | CAM | CAN | 146.9° | 155.9° |
| N9 | CBB | CAZ | CAY | 144.4° | 138.1° |
| CBB | N9 | C8 | N7 | 179.6° | 180.0° |
| N9 | CBB | CAZ | CAN | 93.7° | 108.5° |
| N9 | CBB | CAZ | H8 | 13.2° | 0.1° |
| N9 | CBB | CAN | H9 | 121.4° | 141.3° |
| N9 | CBB | CAN | H10 | 19.6° | 3.5° |
| N9 | CBB | CAM | H13 | 53.2° | 2.3° |
| N9 | CBB | CAM | H14 | 67.9° | 125.0° |
| CBB | N9 | C8 | H15 | 0.4° | 0.0° |
| C8 | N9 | CBB | CAM | 114.9° | 133.8° |
| N9 | C8 | N7 | H15 | 180.0° | 180.0° |
| C8 | N9 | CBB | CAZ | 109.6° | 0.1° |
| C8 | N9 | CBB | CAN | 39.8° | 70.7° |
| CAX | CAM | CBB | H13 | 119.5° | 118.7° |
| CAX | CAM | CBB | H14 | 119.5° | 118.7° |
| CAM | CAX | CAY | CAZ | 24.4° | 37.9° |
| CAM | CAX | CAY | OAE | 118.8° | 118.3° |
| CAM | CAX | CAY | H11 | 118.3° | 118.4° |
| CAX | CAM | CBB | CAZ | 24.4° | 23.6° |
| CAM | CAX | OAE | H11 | 122.3° | 123.4° |
| CAX | CAM | CBB | CAN | 40.5° | 87.8° |
| CAM | CAX | CAY | H7 | 142.4° | 80.8° |
| CAM | CAX | OAE | H12 | 180.0° | 66.7° |
| CAX | CAM | H13 | H14 | 121.6° | 122.6° |
| CAM | CBB | CAZ | CAY | 9.1° | 0.0° |
| CBB | CAM | CAX | CAY | 30.4° | 37.9° |
| CAM | CBB | CAZ | CAN | 131.0° | 113.4° |
| CBB | CAM | CAX | OAE | 87.9° | 156.3° |
| CAM | CBB | CAZ | H8 | 122.1° | 138.0° |
| CAM | CBB | CAN | H9 | 23.9° | 14.0° |
| CAM | CBB | CAN | H10 | 164.9° | 158.7° |
| CBB | CAM | CAX | H11 | 148.5° | 80.4° |
| CBB | CAM | H13 | H14 | 121.5° | 122.6° |
| CAZ | CAY | CAX | H7 | 117.9° | 118.8° |
| CAY | CAZ | CBB | CAN | 121.9° | 113.4° |
| CAY | CAZ | CBB | H8 | 131.2° | 138.0° |
| CAY | CAZ | CAN | H8 | 164.6° | 155.3° |
| CAZ | CAY | CAX | OAE | 94.4° | 156.2° |
| CAZ | CAY | CAL | H5 | 132.0° | 55.0° |
| CAZ | CAY | CAL | H6 | 14.6° | 65.0° |
| CAY | CAZ | CAN | H9 | 20.9° | 14.0° |
| CAY | CAZ | CAN | H10 | 161.9° | 158.8° |
| CAZ | CAY | CAX | H11 | 142.7° | 80.5° |
| CAX | CAY | CAZ | CBB | 9.4° | 23.6° |
| CAX | CAY | CAZ | CAN | 54.4° | 87.8° |
| CAY | CAX | OAE | H11 | 121.5° | 123.3° |
| CAX | CAY | CAL | H5 | 111.0° | 169.8° |
| CAX | CAY | CAL | H6 | 131.7° | 49.8° |
| CAX | CAY | CAZ | H8 | 140.9° | 116.3° |
| CAY | CAX | OAE | H12 | 63.8° | 180.0° |
| CAY | CAX | CAM | H13 | 89.1° | 156.6° |
| CAY | CAX | CAM | H14 | 149.8° | 80.7° |
| CBB | CAZ | CAN | H8 | 106.8° | 111.1° |
| CBB | CAZ | CAY | H7 | 127.7° | 95.2° |
| CBB | CAZ | CAN | H9 | 109.5° | 107.6° |
| CBB | CAZ | CAN | H10 | 109.5° | 107.6° |
| CAZ | CBB | CAM | H13 | 95.1° | 142.3° |
| CAZ | CBB | CAM | H14 | 143.9° | 95.0° |
| CAN | CAZ | CAY | H7 | 63.8° | 31.0° |
| CAZ | CAN | H9 | H10 | 144.7° | 145.5° |
| OAE | CAX | CAY | H7 | 23.5° | 37.5° |
| OAE | CAX | CAM | H13 | 152.6° | 85.0° |
| OAE | CAX | CAM | H14 | 31.5° | 37.6° |
| CBB | CAN | H9 | H10 | 144.6° | 145.4° |
| CAN | CBB | CAM | H13 | 160.0° | 153.5° |
| CAN | CBB | CAM | H14 | 79.0° | 30.9° |
| H5 | CAL | CAY | H7 | 11.2° | 67.6° |
| H6 | CAL | CAY | H7 | 106.2° | 172.4° |
| H7 | CAY | CAZ | H8 | 100.8° | 124.9° |
| H7 | CAY | CAX | H11 | 99.4° | 160.7° |
| H8 | CAZ | CAN | H9 | 143.7° | 141.3° |
| H8 | CAZ | CAN | H10 | 2.7° | 3.5° |
| H11 | CAX | OAE | H12 | 57.7° | 56.7° |
| H11 | CAX | CAM | H13 | 29.1° | 38.3° |
| H11 | CAX | CAM | H14 | 92.0° | 160.9° |
