0J9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| NAD | C6 | sing | 1.38Å | 1.32Å | |
| C2 | N3 | sing | 1.31Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.35Å | Aromatic |
| C5 | CAR | sing | 1.46Å | 1.36Å | Aromatic |
| C4 | NAW | sing | 1.36Å | 1.33Å | Aromatic |
| CAI | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.36Å | 1.38Å | Aromatic |
| CAA | CAX | sing | 1.53Å | 1.54Å | |
| CAR | CAQ | sing | 1.48Å | 1.37Å | |
| CAR | NAO | doub | 1.31Å | 1.33Å | Aromatic |
| CAK | CAS | doub | 1.41Å | 1.39Å | Aromatic |
| CAQ | CAT | doub | 1.42Å | 1.42Å | Aromatic |
| CAT | CAS | sing | 1.42Å | 1.41Å | Aromatic |
| CAT | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAS | CAJ | sing | 1.41Å | 1.39Å | Aromatic |
| CAL | CAF | doub | 1.36Å | 1.39Å | Aromatic |
| CAJ | CAE | doub | 1.36Å | 1.39Å | Aromatic |
| NAW | NAO | sing | 1.40Å | 1.23Å | Aromatic |
| NAW | CAX | sing | 1.47Å | 1.49Å | |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | CAC | sing | 1.53Å | 1.53Å | |
| CAX | CAB | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| NAD | H11 | sing | 0.97Å | 1.00Å | |
| NAD | H12 | sing | 0.97Å | 1.00Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| CAL | H18 | sing | 1.08Å | 1.08Å | |
| CAG | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.0° | 121.1° |
| N1 | C2 | N3 | 116.7° | 122.7° |
| N1 | C2 | H1 | 121.6° | 118.6° |
| N1 | C6 | NAD | 116.6° | 120.8° |
| N1 | C6 | C5 | 122.4° | 118.3° |
| NAD | C6 | C5 | 121.0° | 120.8° |
| C6 | NAD | H11 | 109.5° | 120.0° |
| C6 | NAD | H12 | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.2° | 120.7° |
| N3 | C2 | H1 | 121.6° | 118.7° |
| C6 | C5 | C4 | 116.8° | 118.5° |
| C6 | C5 | CAR | 138.0° | 135.0° |
| N3 | C4 | C5 | 122.9° | 118.7° |
| N3 | C4 | NAW | 128.6° | 134.5° |
| C4 | C5 | CAR | 105.1° | 106.5° |
| C5 | C4 | NAW | 108.5° | 106.8° |
| C5 | CAR | CAQ | 130.7° | 126.4° |
| C5 | CAR | NAO | 105.4° | 107.3° |
| C4 | NAW | NAO | 107.8° | 109.5° |
| C4 | NAW | CAX | 126.6° | 125.2° |
| CAG | CAI | CAQ | 124.4° | 120.7° |
| CAI | CAG | CAK | 119.0° | 121.1° |
| CAG | CAI | H15 | 117.8° | 119.6° |
| CAI | CAG | H19 | 120.5° | 119.4° |
| CAI | CAQ | CAR | 119.5° | 120.4° |
| CAI | CAQ | CAT | 115.2° | 119.3° |
| CAQ | CAI | H15 | 117.8° | 119.7° |
| CAG | CAK | CAS | 118.9° | 120.1° |
| CAG | CAK | H17 | 120.5° | 120.0° |
| CAK | CAG | H19 | 120.5° | 119.4° |
| CAA | CAX | NAW | 110.2° | 109.5° |
| CAA | CAX | CAC | 110.2° | 109.5° |
| CAA | CAX | CAB | 107.8° | 109.5° |
| CAX | CAA | H2 | 109.5° | 109.5° |
| CAX | CAA | H3 | 109.5° | 109.4° |
| CAX | CAA | H4 | 109.5° | 109.5° |
| CAQ | CAR | NAO | 122.3° | 126.3° |
| CAR | CAQ | CAT | 124.6° | 120.4° |
| CAR | NAO | NAW | 112.1° | 109.8° |
| CAK | CAS | CAT | 121.5° | 119.6° |
| CAK | CAS | CAJ | 117.4° | 121.2° |
| CAS | CAK | H17 | 120.6° | 120.0° |
| CAQ | CAT | CAS | 120.3° | 119.3° |
| CAQ | CAT | CAL | 122.1° | 121.3° |
| CAS | CAT | CAL | 117.5° | 119.5° |
| CAT | CAS | CAJ | 121.1° | 119.3° |
| CAT | CAL | CAF | 121.6° | 119.7° |
| CAT | CAL | H18 | 119.2° | 120.1° |
| CAS | CAJ | CAE | 120.5° | 119.7° |
| CAS | CAJ | H16 | 119.8° | 120.2° |
| CAL | CAF | CAE | 119.9° | 121.0° |
| CAL | CAF | H14 | 120.0° | 119.5° |
| CAF | CAL | H18 | 119.2° | 120.2° |
| CAJ | CAE | CAF | 119.4° | 120.9° |
| CAJ | CAE | H13 | 120.3° | 119.6° |
| CAE | CAJ | H16 | 119.7° | 120.2° |
| NAO | NAW | CAX | 125.4° | 125.3° |
| NAW | CAX | CAC | 109.9° | 109.4° |
| NAW | CAX | CAB | 109.1° | 109.5° |
| CAF | CAE | H13 | 120.3° | 119.5° |
| CAE | CAF | H14 | 120.1° | 119.5° |
| CAC | CAX | CAB | 109.5° | 109.5° |
| CAX | CAC | H8 | 109.5° | 109.5° |
| CAX | CAC | H9 | 109.5° | 109.5° |
| CAX | CAC | H10 | 109.4° | 109.4° |
| CAX | CAB | H5 | 109.5° | 109.5° |
| CAX | CAB | H6 | 109.4° | 109.5° |
| CAX | CAB | H7 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.4° |
| H5 | CAB | H6 | 109.4° | 109.4° |
| H5 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.5° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.5° |
| H8 | CAC | H10 | 109.5° | 109.4° |
| H9 | CAC | H10 | 109.5° | 109.5° |
| H11 | NAD | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | NAD | 179.6° | 179.9° |
| N1 | C2 | N3 | H1 | 180.0° | 179.9° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| N1 | C6 | NAD | C5 | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C6 | C5 | C4 | 1.0° | 0.0° |
| N1 | C6 | C5 | CAR | 175.2° | 180.0° |
| C6 | N1 | C2 | H1 | 179.8° | 180.0° |
| N1 | C6 | NAD | H11 | 0.0° | 7.9° |
| N1 | C6 | NAD | H12 | 120.0° | 172.2° |
| NAD | C6 | C5 | C4 | 179.3° | 180.0° |
| NAD | C6 | C5 | CAR | 4.5° | 0.0° |
| C6 | NAD | H11 | H12 | 120.1° | 179.9° |
| C2 | N3 | C4 | C5 | 0.4° | 0.1° |
| C2 | N3 | C4 | NAW | 179.4° | 180.0° |
| C6 | C5 | C4 | N3 | 0.8° | 0.0° |
| C6 | C5 | C4 | CAR | 177.3° | 180.0° |
| C6 | C5 | C4 | NAW | 180.0° | 180.0° |
| C6 | C5 | CAR | CAQ | 10.3° | 0.0° |
| C6 | C5 | CAR | NAO | 175.6° | 180.0° |
| C5 | C6 | NAD | H11 | 179.8° | 172.2° |
| C5 | C6 | NAD | H12 | 59.7° | 7.8° |
| N3 | C4 | C5 | NAW | 179.2° | 180.0° |
| N3 | C4 | C5 | CAR | 176.5° | 180.0° |
| N3 | C4 | NAW | NAO | 176.7° | 180.0° |
| N3 | C4 | NAW | CAX | 1.9° | 0.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C5 | CAR | CAQ | 173.2° | 180.0° |
| C4 | C5 | CAR | NAO | 8.0° | 0.0° |
| C5 | C4 | NAW | NAO | 4.2° | 0.0° |
| C5 | C4 | NAW | CAX | 179.0° | 180.0° |
| CAR | C5 | C4 | NAW | 2.7° | 0.0° |
| C5 | CAR | CAQ | CAI | 40.4° | 54.9° |
| C5 | CAR | CAQ | NAO | 163.1° | 180.0° |
| C5 | CAR | CAQ | CAT | 128.9° | 124.5° |
| C5 | CAR | NAO | NAW | 11.4° | 0.0° |
| C4 | NAW | CAX | CAA | 57.0° | 60.0° |
| C4 | NAW | NAO | CAR | 9.8° | 0.0° |
| C4 | NAW | NAO | CAX | 174.9° | 180.0° |
| C4 | NAW | CAX | CAC | 64.6° | 180.0° |
| C4 | NAW | CAX | CAB | 175.3° | 60.0° |
| CAG | CAI | CAQ | H15 | 180.0° | 178.9° |
| CAI | CAG | CAK | H19 | 180.0° | 178.9° |
| CAG | CAI | CAQ | CAR | 179.2° | 180.0° |
| CAI | CAG | CAK | CAS | 3.3° | 1.1° |
| CAG | CAI | CAQ | CAT | 10.5° | 0.5° |
| CAI | CAG | CAK | H17 | 176.7° | 179.0° |
| CAQ | CAI | CAG | CAK | 8.8° | 1.1° |
| CAI | CAQ | CAR | CAT | 169.3° | 179.4° |
| CAI | CAQ | CAR | NAO | 156.6° | 125.0° |
| CAI | CAQ | CAT | CAS | 7.2° | 0.0° |
| CAI | CAQ | CAT | CAL | 175.4° | 179.8° |
| CAQ | CAI | CAG | H19 | 171.2° | 180.0° |
| CAG | CAK | CAS | H17 | 180.0° | 179.9° |
| CAG | CAK | CAS | CAT | 0.6° | 0.5° |
| CAG | CAK | CAS | CAJ | 179.5° | 179.9° |
| CAK | CAG | CAI | H15 | 171.2° | 180.0° |
| CAA | CAX | NAW | NAO | 116.9° | 120.0° |
| CAA | CAX | NAW | CAC | 121.7° | 120.0° |
| CAA | CAX | NAW | CAB | 118.2° | 120.0° |
| CAA | CAX | CAC | CAB | 118.4° | 120.0° |
| CAX | CAA | H2 | H3 | 120.0° | 120.0° |
| CAX | CAA | H2 | H4 | 120.0° | 120.0° |
| CAX | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAX | CAB | H5 | 180.0° | 60.0° |
| CAA | CAX | CAB | H6 | 60.0° | 180.0° |
| CAA | CAX | CAB | H7 | 60.0° | 60.0° |
| CAA | CAX | CAC | H8 | 180.0° | 59.9° |
| CAA | CAX | CAC | H9 | 60.0° | 180.0° |
| CAA | CAX | CAC | H10 | 60.0° | 60.0° |
| CAR | CAQ | CAT | CAS | 176.9° | 179.4° |
| CAR | CAQ | CAT | CAL | 5.7° | 0.8° |
| CAQ | CAR | NAO | NAW | 178.1° | 180.0° |
| CAR | CAQ | CAI | H15 | 0.8° | 1.1° |
| NAO | CAR | CAQ | CAT | 34.2° | 55.5° |
| CAR | NAO | NAW | CAX | 175.4° | 180.0° |
| CAK | CAS | CAT | CAQ | 2.7° | 0.0° |
| CAK | CAS | CAT | CAJ | 179.9° | 179.6° |
| CAK | CAS | CAT | CAL | 179.8° | 179.7° |
| CAK | CAS | CAJ | CAE | 179.7° | 180.0° |
| CAK | CAS | CAJ | H16 | 0.3° | 0.1° |
| CAS | CAK | CAG | H19 | 176.7° | 180.0° |
| CAQ | CAT | CAS | CAL | 177.5° | 179.8° |
| CAQ | CAT | CAS | CAJ | 177.4° | 179.5° |
| CAQ | CAT | CAL | CAF | 177.3° | 179.8° |
| CAT | CAQ | CAI | H15 | 169.5° | 179.4° |
| CAQ | CAT | CAL | H18 | 2.8° | 0.3° |
| CAS | CAT | CAL | CAF | 0.2° | 0.5° |
| CAT | CAS | CAJ | CAE | 0.2° | 0.4° |
| CAT | CAS | CAJ | H16 | 179.8° | 179.5° |
| CAT | CAS | CAK | H17 | 179.4° | 179.6° |
| CAS | CAT | CAL | H18 | 179.7° | 179.5° |
| CAL | CAT | CAS | CAJ | 0.1° | 0.7° |
| CAT | CAL | CAF | H18 | 180.0° | 180.0° |
| CAT | CAL | CAF | CAE | 0.5° | 0.0° |
| CAT | CAL | CAF | H14 | 179.6° | 180.0° |
| CAS | CAJ | CAE | H16 | 180.0° | 180.0° |
| CAS | CAJ | CAE | CAF | 0.4° | 0.0° |
| CAS | CAJ | CAE | H13 | 179.6° | 179.9° |
| CAJ | CAS | CAK | H17 | 0.5° | 0.0° |
| CAL | CAF | CAE | CAJ | 0.5° | 0.3° |
| CAL | CAF | CAE | H14 | 180.0° | 180.0° |
| CAL | CAF | CAE | H13 | 179.5° | 179.9° |
| CAJ | CAE | CAF | H13 | 180.0° | 179.8° |
| CAJ | CAE | CAF | H14 | 179.5° | 179.7° |
| NAO | NAW | CAX | CAC | 121.5° | 0.0° |
| NAO | NAW | CAX | CAB | 1.4° | 120.0° |
| NAW | CAX | CAC | CAB | 119.9° | 120.0° |
| NAW | CAX | CAA | H2 | 180.0° | 60.0° |
| NAW | CAX | CAA | H3 | 60.0° | 180.0° |
| NAW | CAX | CAA | H4 | 60.0° | 60.0° |
| NAW | CAX | CAB | H5 | 60.3° | 180.0° |
| NAW | CAX | CAB | H6 | 179.7° | 60.0° |
| NAW | CAX | CAB | H7 | 59.7° | 60.0° |
| NAW | CAX | CAC | H8 | 58.3° | 60.1° |
| NAW | CAX | CAC | H9 | 61.7° | 60.0° |
| NAW | CAX | CAC | H10 | 178.3° | 180.0° |
| CAF | CAE | CAJ | H16 | 179.6° | 180.0° |
| CAE | CAF | CAL | H18 | 179.5° | 180.0° |
| CAC | CAX | CAA | H2 | 58.5° | 60.0° |
| CAC | CAX | CAA | H3 | 61.5° | 60.1° |
| CAC | CAX | CAA | H4 | 178.5° | 180.0° |
| CAC | CAX | CAB | H5 | 60.1° | 60.0° |
| CAC | CAX | CAB | H6 | 59.9° | 59.9° |
| CAC | CAX | CAB | H7 | 179.9° | 180.0° |
| CAX | CAC | H8 | H9 | 120.0° | 120.1° |
| CAX | CAC | H8 | H10 | 120.0° | 119.9° |
| CAX | CAC | H9 | H10 | 120.0° | 120.0° |
| CAB | CAX | CAA | H2 | 61.0° | 180.0° |
| CAB | CAX | CAA | H3 | 179.0° | 60.0° |
| CAB | CAX | CAA | H4 | 59.1° | 60.0° |
| CAX | CAB | H5 | H6 | 120.0° | 120.0° |
| CAX | CAB | H5 | H7 | 120.0° | 120.0° |
| CAX | CAB | H6 | H7 | 120.0° | 120.0° |
| CAB | CAX | CAC | H8 | 61.5° | 180.0° |
| CAB | CAX | CAC | H9 | 178.4° | 60.0° |
| CAB | CAX | CAC | H10 | 58.5° | 60.0° |
| H2 | CAA | H3 | H4 | 120.0° | 120.0° |
| H5 | CAB | H6 | H7 | 120.0° | 120.0° |
| H8 | CAC | H9 | H10 | 120.0° | 120.0° |
| H13 | CAE | CAF | H14 | 0.5° | 0.1° |
| H13 | CAE | CAJ | H16 | 0.4° | 0.2° |
| H14 | CAF | CAL | H18 | 0.5° | 0.0° |
| H15 | CAI | CAG | H19 | 8.9° | 1.1° |
| H17 | CAK | CAG | H19 | 3.3° | 0.1° |
