1R0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAC | C2 | sing | 1.38Å | 1.33Å | |
| N3 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| CAP | C4 | sing | 1.51Å | 1.36Å | |
| CAP | CAA | sing | 1.53Å | 1.51Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | NAD | sing | 1.38Å | 1.33Å | |
| C5 | CAF | sing | 1.43Å | 1.44Å | |
| CAF | CAE | trip | 1.17Å | 1.14Å | |
| CAE | CAQ | sing | 1.47Å | 1.46Å | |
| CAJ | CAG | doub | 1.36Å | 1.37Å | Aromatic |
| CAJ | CBD | sing | 1.40Å | 1.38Å | Aromatic |
| CAG | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CBD | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | NAR | sing | 1.31Å | 1.39Å | Aromatic |
| CBD | CBE | sing | 1.42Å | 1.40Å | Aromatic |
| CAI | CBC | doub | 1.38Å | 1.38Å | Aromatic |
| NAR | CAH | doub | 1.33Å | 1.38Å | Aromatic |
| CBE | CBC | sing | 1.41Å | 1.43Å | Aromatic |
| CBE | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CBC | CAZ | sing | 1.48Å | 1.43Å | |
| CAH | CAK | sing | 1.36Å | 1.38Å | Aromatic |
| CAZ | CAO | doub | 1.39Å | 1.37Å | Aromatic |
| CAZ | CAN | sing | 1.40Å | 1.41Å | Aromatic |
| CAO | CAY | sing | 1.39Å | 1.36Å | Aromatic |
| CAN | CAW | doub | 1.38Å | 1.42Å | Aromatic |
| OAU | CAY | sing | 1.36Å | 1.37Å | |
| OAU | CAB | sing | 1.43Å | 1.41Å | |
| CAY | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAQ | sing | 1.51Å | 1.42Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| NAC | H6 | sing | 0.97Å | 1.00Å | |
| NAC | H7 | sing | 0.97Å | 1.00Å | |
| NAD | H8 | sing | 0.97Å | 1.00Å | |
| NAD | H9 | sing | 0.97Å | 1.00Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.08Å | 1.08Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAB | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| CAJ | H21 | sing | 1.08Å | 1.08Å | |
| CAG | H22 | sing | 1.08Å | 1.08Å | |
| CAI | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAC | C2 | N3 | 119.0° | 119.0° |
| NAC | C2 | N1 | 120.2° | 119.0° |
| C2 | NAC | H6 | 109.5° | 120.1° |
| C2 | NAC | H7 | 109.5° | 119.9° |
| C2 | N3 | C4 | 120.0° | 121.0° |
| N3 | C2 | N1 | 120.7° | 122.0° |
| N3 | C4 | CAP | 119.7° | 120.4° |
| N3 | C4 | C5 | 121.0° | 119.2° |
| C2 | N1 | C6 | 120.7° | 120.8° |
| C4 | CAP | CAA | 100.4° | 109.5° |
| CAP | C4 | C5 | 119.3° | 120.4° |
| C4 | CAP | H4 | 111.7° | 109.4° |
| C4 | CAP | H5 | 111.7° | 109.5° |
| CAP | CAA | H1 | 109.5° | 109.5° |
| CAP | CAA | H2 | 109.4° | 109.5° |
| CAP | CAA | H3 | 109.5° | 109.4° |
| CAA | CAP | H4 | 111.7° | 109.5° |
| CAA | CAP | H5 | 111.7° | 109.5° |
| N1 | C6 | C5 | 120.0° | 118.8° |
| N1 | C6 | NAD | 124.3° | 120.6° |
| C4 | C5 | C6 | 117.6° | 118.2° |
| C4 | C5 | CAF | 121.0° | 120.9° |
| C5 | C6 | NAD | 115.7° | 120.6° |
| C6 | C5 | CAF | 121.4° | 120.9° |
| C6 | NAD | H8 | 109.5° | 120.0° |
| C6 | NAD | H9 | 109.5° | 120.0° |
| C5 | CAF | CAE | 178.5° | 180.0° |
| CAF | CAE | CAQ | 178.0° | 180.0° |
| CAE | CAQ | CAW | 107.7° | 109.5° |
| CAE | CAQ | H10 | 109.9° | 109.5° |
| CAE | CAQ | H11 | 109.9° | 109.5° |
| CAG | CAJ | CBD | 117.4° | 119.9° |
| CAJ | CAG | CAI | 121.0° | 121.3° |
| CAG | CAJ | H21 | 121.3° | 120.1° |
| CAJ | CAG | H22 | 119.5° | 119.4° |
| CAJ | CBD | CAL | 116.6° | 122.0° |
| CAJ | CBD | CBE | 122.2° | 119.5° |
| CBD | CAJ | H21 | 121.3° | 120.0° |
| CAG | CAI | CBC | 123.6° | 120.7° |
| CAI | CAG | H22 | 119.5° | 119.4° |
| CAG | CAI | H23 | 118.2° | 119.7° |
| CBD | CAL | NAR | 121.9° | 119.9° |
| CAL | CBD | CBE | 121.2° | 118.6° |
| CBD | CAL | H20 | 119.1° | 120.1° |
| CAL | NAR | CAH | 118.2° | 122.7° |
| NAR | CAL | H20 | 119.0° | 120.1° |
| CBD | CBE | CBC | 120.5° | 119.5° |
| CBD | CBE | CAK | 114.9° | 118.3° |
| CAI | CBC | CBE | 115.3° | 119.1° |
| CAI | CBC | CAZ | 116.9° | 120.4° |
| CBC | CAI | H23 | 118.2° | 119.6° |
| NAR | CAH | CAK | 119.0° | 121.8° |
| NAR | CAH | H19 | 120.5° | 119.1° |
| CBC | CBE | CAK | 124.6° | 122.2° |
| CBE | CBC | CAZ | 127.9° | 120.4° |
| CBE | CAK | CAH | 124.8° | 118.7° |
| CBE | CAK | H18 | 117.6° | 120.7° |
| CBC | CAZ | CAO | 118.1° | 120.1° |
| CBC | CAZ | CAN | 126.9° | 120.1° |
| CAH | CAK | H18 | 117.6° | 120.6° |
| CAK | CAH | H19 | 120.5° | 119.1° |
| CAO | CAZ | CAN | 114.8° | 119.8° |
| CAZ | CAO | CAY | 127.4° | 119.8° |
| CAZ | CAO | H17 | 116.3° | 120.1° |
| CAZ | CAN | CAW | 120.2° | 120.0° |
| CAZ | CAN | H12 | 119.9° | 120.0° |
| CAO | CAY | OAU | 112.9° | 120.0° |
| CAO | CAY | CAM | 118.2° | 120.0° |
| CAY | CAO | H17 | 116.3° | 120.1° |
| CAN | CAW | CAM | 120.5° | 120.2° |
| CAN | CAW | CAQ | 122.6° | 119.9° |
| CAW | CAN | H12 | 119.9° | 120.0° |
| CAY | OAU | CAB | 120.6° | 117.0° |
| OAU | CAY | CAM | 128.8° | 120.0° |
| OAU | CAB | H14 | 109.5° | 109.5° |
| OAU | CAB | H15 | 109.5° | 109.5° |
| OAU | CAB | H16 | 109.5° | 109.5° |
| CAY | CAM | CAW | 118.8° | 120.2° |
| CAY | CAM | H13 | 120.6° | 119.9° |
| CAM | CAW | CAQ | 116.9° | 119.9° |
| CAW | CAM | H13 | 120.6° | 119.9° |
| CAW | CAQ | H10 | 109.9° | 109.5° |
| CAW | CAQ | H11 | 109.9° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H4 | CAP | H5 | 109.5° | 109.4° |
| H6 | NAC | H7 | 109.5° | 120.0° |
| H8 | NAD | H9 | 109.4° | 120.0° |
| H10 | CAQ | H11 | 109.5° | 109.5° |
| H14 | CAB | H15 | 109.4° | 109.4° |
| H14 | CAB | H16 | 109.4° | 109.5° |
| H15 | CAB | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAC | C2 | N3 | N1 | 179.8° | 180.0° |
| NAC | C2 | N3 | C4 | 179.7° | 180.0° |
| NAC | C2 | N1 | C6 | 179.7° | 180.0° |
| C2 | NAC | H6 | H7 | 120.0° | 180.0° |
| C2 | N3 | C4 | CAP | 177.7° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 1.1° | 0.3° |
| N3 | C2 | NAC | H6 | 0.0° | 0.0° |
| N3 | C2 | NAC | H7 | 120.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.0° | 0.0° |
| N3 | C4 | CAP | C5 | 176.7° | 179.7° |
| N3 | C4 | CAP | CAA | 87.5° | 89.7° |
| N3 | C4 | C5 | C6 | 2.2° | 0.5° |
| N3 | C4 | C5 | CAF | 179.1° | 179.7° |
| N3 | C4 | CAP | H4 | 154.0° | 150.3° |
| N3 | C4 | CAP | H5 | 31.0° | 30.3° |
| C2 | N1 | C6 | C5 | 1.2° | 0.2° |
| C2 | N1 | C6 | NAD | 179.4° | 180.0° |
| N1 | C2 | NAC | H6 | 179.8° | 180.0° |
| N1 | C2 | NAC | H7 | 59.8° | 0.0° |
| C4 | CAP | CAA | H4 | 118.5° | 120.0° |
| C4 | CAP | CAA | H5 | 118.5° | 120.0° |
| CAP | C4 | C5 | C6 | 178.8° | 179.8° |
| CAP | C4 | C5 | CAF | 2.5° | 0.0° |
| C4 | CAP | CAA | H1 | 180.0° | 60.0° |
| C4 | CAP | CAA | H2 | 60.0° | 180.0° |
| C4 | CAP | CAA | H3 | 60.0° | 60.0° |
| C4 | CAP | H4 | H5 | 124.3° | 120.0° |
| CAA | CAP | C4 | C5 | 89.2° | 90.0° |
| CAP | CAA | H1 | H2 | 120.0° | 120.0° |
| CAP | CAA | H1 | H3 | 120.0° | 120.0° |
| CAP | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAP | H4 | H5 | 124.2° | 120.0° |
| N1 | C6 | C5 | C4 | 2.2° | 0.4° |
| N1 | C6 | C5 | NAD | 178.3° | 179.8° |
| N1 | C6 | C5 | CAF | 179.1° | 179.8° |
| N1 | C6 | NAD | H8 | 0.0° | 0.1° |
| N1 | C6 | NAD | H9 | 120.0° | 180.0° |
| C4 | C5 | C6 | CAF | 178.7° | 179.8° |
| C4 | C5 | C6 | NAD | 179.5° | 179.7° |
| C4 | C5 | CAF | CAE | 15.9° | 162.4° |
| C5 | C4 | CAP | H4 | 29.3° | 30.0° |
| C5 | C4 | CAP | H5 | 152.3° | 150.0° |
| C6 | C5 | CAF | CAE | 165.4° | 17.8° |
| C5 | C6 | NAD | H8 | 178.3° | 179.7° |
| C5 | C6 | NAD | H9 | 61.8° | 0.1° |
| NAD | C6 | C5 | CAF | 0.8° | 0.1° |
| C6 | NAD | H8 | H9 | 120.0° | 179.8° |
| C5 | CAF | CAE | CAQ | 4.8° | 166.7° |
| CAF | CAE | CAQ | CAW | 30.4° | 149.0° |
| CAF | CAE | CAQ | H10 | 150.1° | 91.0° |
| CAF | CAE | CAQ | H11 | 89.3° | 29.0° |
| CAE | CAQ | CAW | CAN | 59.0° | 89.7° |
| CAE | CAQ | CAW | CAM | 119.2° | 90.0° |
| CAE | CAQ | CAW | H10 | 119.7° | 120.0° |
| CAE | CAQ | CAW | H11 | 119.7° | 120.0° |
| CAE | CAQ | H10 | H11 | 120.8° | 120.0° |
| CAG | CAJ | CBD | H21 | 180.0° | 179.7° |
| CAJ | CAG | CAI | H22 | 180.0° | 179.8° |
| CAG | CAJ | CBD | CAL | 179.8° | 179.9° |
| CAG | CAJ | CBD | CBE | 0.5° | 0.0° |
| CAJ | CAG | CAI | CBC | 1.2° | 0.5° |
| CAJ | CAG | CAI | H23 | 178.9° | 180.0° |
| CBD | CAJ | CAG | CAI | 0.1° | 0.2° |
| CAJ | CBD | CAL | CBE | 179.7° | 180.0° |
| CAJ | CBD | CAL | NAR | 179.4° | 180.0° |
| CAJ | CBD | CBE | CBC | 0.2° | 0.0° |
| CAJ | CBD | CBE | CAK | 179.4° | 180.0° |
| CAJ | CBD | CAL | H20 | 0.6° | 0.0° |
| CBD | CAJ | CAG | H22 | 179.9° | 180.0° |
| CAG | CAI | CBC | H23 | 180.0° | 179.5° |
| CAG | CAI | CBC | CBE | 1.8° | 0.5° |
| CAG | CAI | CBC | CAZ | 178.9° | 179.8° |
| CAI | CAG | CAJ | H21 | 179.9° | 179.9° |
| CBD | CAL | NAR | H20 | 180.0° | 180.0° |
| CBD | CAL | NAR | CAH | 0.3° | 0.0° |
| CAL | CBD | CBE | CBC | 179.5° | 180.0° |
| CAL | CBD | CBE | CAK | 0.4° | 0.0° |
| CAL | CBD | CAJ | H21 | 0.2° | 0.3° |
| NAR | CAL | CBD | CBE | 0.3° | 0.0° |
| CAL | NAR | CAH | CAK | 0.9° | 0.0° |
| CAL | NAR | CAH | H19 | 179.1° | 180.0° |
| CBD | CBE | CBC | CAI | 1.3° | 0.3° |
| CBD | CBE | CBC | CAK | 179.0° | 180.0° |
| CBD | CBE | CBC | CAZ | 179.5° | 179.9° |
| CBD | CBE | CAK | CAH | 0.2° | 0.0° |
| CBD | CBE | CAK | H18 | 179.8° | 180.0° |
| CBE | CBD | CAL | H20 | 179.6° | 180.0° |
| CBE | CBD | CAJ | H21 | 179.5° | 179.7° |
| CAI | CBC | CBE | CAZ | 179.2° | 179.7° |
| CAI | CBC | CBE | CAK | 179.6° | 179.7° |
| CAI | CBC | CAZ | CAO | 173.3° | 129.7° |
| CAI | CBC | CAZ | CAN | 2.0° | 49.5° |
| CBC | CAI | CAG | H22 | 178.8° | 179.7° |
| NAR | CAH | CAK | CBE | 0.9° | 0.0° |
| NAR | CAH | CAK | H19 | 180.0° | 180.0° |
| NAR | CAH | CAK | H18 | 179.1° | 179.9° |
| CAH | NAR | CAL | H20 | 179.7° | 180.0° |
| CBC | CBE | CAK | CAH | 178.8° | 180.0° |
| CBE | CBC | CAZ | CAO | 7.6° | 50.0° |
| CBE | CBC | CAZ | CAN | 177.1° | 130.9° |
| CBC | CBE | CAK | H18 | 1.1° | 0.0° |
| CBE | CBC | CAI | H23 | 178.2° | 180.0° |
| CAK | CBE | CBC | CAZ | 0.5° | 0.0° |
| CBE | CAK | CAH | H18 | 180.0° | 180.0° |
| CBE | CAK | CAH | H19 | 179.1° | 180.0° |
| CBC | CAZ | CAO | CAN | 175.8° | 179.1° |
| CBC | CAZ | CAO | CAY | 179.3° | 180.0° |
| CBC | CAZ | CAN | CAW | 178.8° | 179.7° |
| CBC | CAZ | CAN | H12 | 1.3° | 0.2° |
| CBC | CAZ | CAO | H17 | 0.7° | 0.6° |
| CAZ | CBC | CAI | H23 | 1.0° | 0.3° |
| CAZ | CAO | CAY | H17 | 180.0° | 179.3° |
| CAO | CAZ | CAN | CAW | 3.3° | 0.6° |
| CAZ | CAO | CAY | OAU | 179.3° | 179.5° |
| CAZ | CAO | CAY | CAM | 2.7° | 0.7° |
| CAO | CAZ | CAN | H12 | 176.7° | 179.4° |
| CAN | CAZ | CAO | CAY | 3.5° | 0.9° |
| CAZ | CAN | CAW | H12 | 180.0° | 180.0° |
| CAZ | CAN | CAW | CAM | 2.8° | 0.0° |
| CAZ | CAN | CAW | CAQ | 179.1° | 179.7° |
| CAN | CAZ | CAO | H17 | 176.5° | 179.8° |
| CAO | CAY | OAU | CAM | 177.8° | 179.9° |
| CAO | CAY | OAU | CAB | 178.6° | 179.9° |
| CAO | CAY | CAM | CAW | 1.7° | 0.1° |
| CAO | CAY | CAM | H13 | 178.2° | 180.0° |
| CAN | CAW | CAM | CAY | 1.9° | 0.2° |
| CAN | CAW | CAM | CAQ | 178.2° | 179.7° |
| CAN | CAW | CAQ | H10 | 60.7° | 150.3° |
| CAN | CAW | CAQ | H11 | 178.7° | 30.3° |
| CAN | CAW | CAM | H13 | 178.1° | 179.7° |
| OAU | CAY | CAM | CAW | 179.4° | 180.0° |
| OAU | CAY | CAM | H13 | 0.6° | 0.1° |
| CAY | OAU | CAB | H14 | 180.0° | 59.9° |
| CAY | OAU | CAB | H15 | 60.0° | 60.0° |
| CAY | OAU | CAB | H16 | 60.0° | 180.0° |
| OAU | CAY | CAO | H17 | 0.8° | 0.1° |
| CAB | OAU | CAY | CAM | 0.8° | 0.1° |
| OAU | CAB | H14 | H15 | 120.0° | 120.0° |
| OAU | CAB | H14 | H16 | 120.0° | 120.1° |
| OAU | CAB | H15 | H16 | 120.0° | 120.0° |
| CAY | CAM | CAW | H13 | 180.0° | 179.9° |
| CAY | CAM | CAW | CAQ | 179.9° | 179.9° |
| CAM | CAY | CAO | H17 | 177.3° | 180.0° |
| CAM | CAW | CAQ | H10 | 121.1° | 30.0° |
| CAM | CAW | CAQ | H11 | 0.5° | 150.0° |
| CAM | CAW | CAN | H12 | 177.2° | 179.9° |
| CAW | CAQ | H10 | H11 | 120.8° | 120.0° |
| CAQ | CAW | CAN | H12 | 0.9° | 0.3° |
| CAQ | CAW | CAM | H13 | 0.2° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAP | H4 | 61.5° | 180.0° |
| H1 | CAA | CAP | H5 | 61.5° | 60.0° |
| H2 | CAA | CAP | H4 | 178.5° | 60.0° |
| H2 | CAA | CAP | H5 | 58.5° | 60.0° |
| H3 | CAA | CAP | H4 | 58.5° | 60.0° |
| H3 | CAA | CAP | H5 | 178.5° | 180.0° |
| H14 | CAB | H15 | H16 | 119.9° | 120.0° |
| H18 | CAK | CAH | H19 | 0.9° | 0.1° |
| H21 | CAJ | CAG | H22 | 0.1° | 0.2° |
| H22 | CAG | CAI | H23 | 1.1° | 0.2° |
