4NR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAO | doub | 1.40Å | 1.38Å | Aromatic |
| CAD | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | FAC | sing | 1.35Å | 1.49Å | |
| CAL | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAG | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.48Å | 1.37Å | |
| CAP | C5 | sing | 1.46Å | 1.38Å | Aromatic |
| CAP | CAH | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | NAB | sing | 1.37Å | 1.36Å | |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | NAA | sing | 1.37Å | 1.31Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | NAK | doub | 1.32Å | 1.35Å | Aromatic |
| NAK | CAH | sing | 1.33Å | 1.36Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAF | CAO | 123.1° | 119.8° |
| CAF | CAD | CAL | 120.2° | 120.2° |
| CAD | CAF | HAF | 118.5° | 120.1° |
| CAF | CAD | HAD | 119.9° | 119.9° |
| CAF | CAO | CAG | 115.8° | 119.8° |
| CAF | CAO | CAP | 123.0° | 120.1° |
| CAO | CAF | HAF | 118.5° | 120.1° |
| CAD | CAL | FAC | 118.9° | 119.9° |
| CAD | CAL | CAE | 118.3° | 120.2° |
| CAL | CAD | HAD | 119.9° | 119.9° |
| FAC | CAL | CAE | 122.8° | 119.9° |
| CAL | CAE | CAG | 120.0° | 120.1° |
| CAL | CAE | HAE | 120.0° | 120.0° |
| CAE | CAG | CAO | 122.1° | 119.9° |
| CAG | CAE | HAE | 120.0° | 119.9° |
| CAE | CAG | HAG | 118.9° | 120.1° |
| CAG | CAO | CAP | 119.8° | 120.1° |
| CAO | CAG | HAG | 118.9° | 120.0° |
| CAO | CAP | C5 | 134.8° | 127.5° |
| CAO | CAP | CAH | 116.9° | 127.5° |
| C5 | CAP | CAH | 107.3° | 105.1° |
| CAP | C5 | C6 | 137.8° | 135.4° |
| CAP | C5 | C4 | 106.5° | 105.3° |
| CAP | CAH | NAK | 109.3° | 109.4° |
| CAP | CAH | HAH | 125.4° | 125.2° |
| C6 | C5 | C4 | 115.6° | 119.2° |
| C5 | C6 | NAB | 119.4° | 120.3° |
| C5 | C6 | N1 | 122.1° | 119.4° |
| C5 | C4 | N3 | 121.5° | 117.8° |
| C5 | C4 | NAK | 109.1° | 108.1° |
| NAB | C6 | N1 | 118.5° | 120.3° |
| C6 | NAB | HAB1 | 109.5° | 120.0° |
| C6 | NAB | HAB2 | 109.5° | 120.0° |
| C6 | N1 | C2 | 121.1° | 121.7° |
| N1 | C2 | NAA | 119.7° | 118.9° |
| N1 | C2 | N3 | 118.8° | 122.2° |
| NAA | C2 | N3 | 121.4° | 118.9° |
| C2 | NAA | HAA1 | 109.5° | 120.0° |
| C2 | NAA | HAA2 | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.7° | 119.6° |
| C2 | N3 | H3 | 119.6° | 120.2° |
| N3 | C4 | NAK | 129.4° | 134.1° |
| C4 | N3 | H3 | 119.6° | 120.2° |
| C4 | NAK | CAH | 107.6° | 112.0° |
| NAK | CAH | HAH | 125.3° | 125.3° |
| HAB1 | NAB | HAB2 | 109.5° | 120.0° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAF | CAO | HAF | 180.0° | 179.7° |
| CAF | CAD | CAL | HAD | 180.0° | 179.9° |
| CAF | CAD | CAL | FAC | 180.0° | 180.0° |
| CAF | CAD | CAL | CAE | 0.1° | 0.0° |
| CAD | CAF | CAO | CAG | 7.3° | 0.0° |
| CAD | CAF | CAO | CAP | 173.5° | 180.0° |
| CAO | CAF | CAD | CAL | 4.1° | 0.0° |
| CAF | CAO | CAG | CAE | 6.8° | 0.1° |
| CAF | CAO | CAG | CAP | 166.7° | 180.0° |
| CAF | CAO | CAP | C5 | 154.1° | 115.0° |
| CAF | CAO | CAP | CAH | 38.9° | 64.6° |
| CAO | CAF | CAD | HAD | 175.9° | 179.9° |
| CAF | CAO | CAG | HAG | 173.2° | 180.0° |
| CAD | CAL | FAC | CAE | 180.0° | 179.9° |
| CAD | CAL | CAE | CAG | 0.3° | 0.1° |
| CAL | CAD | CAF | HAF | 176.0° | 179.7° |
| CAD | CAL | CAE | HAE | 179.7° | 180.0° |
| FAC | CAL | CAE | CAG | 179.7° | 180.0° |
| FAC | CAL | CAD | HAD | 0.1° | 0.0° |
| FAC | CAL | CAE | HAE | 0.3° | 0.1° |
| CAL | CAE | CAG | HAE | 180.0° | 179.9° |
| CAL | CAE | CAG | CAO | 3.3° | 0.1° |
| CAE | CAL | CAD | HAD | 179.9° | 179.9° |
| CAL | CAE | CAG | HAG | 176.7° | 180.0° |
| CAE | CAG | CAO | HAG | 180.0° | 179.9° |
| CAE | CAG | CAO | CAP | 173.6° | 180.0° |
| CAG | CAO | CAP | C5 | 40.2° | 65.0° |
| CAG | CAO | CAP | CAH | 126.8° | 115.3° |
| CAG | CAO | CAF | HAF | 172.8° | 179.8° |
| CAO | CAG | CAE | HAE | 176.7° | 180.0° |
| CAO | CAP | C5 | CAH | 167.9° | 179.7° |
| CAO | CAP | C5 | C6 | 10.8° | 0.0° |
| CAO | CAP | C5 | C4 | 171.5° | 180.0° |
| CAO | CAP | CAH | NAK | 174.9° | 179.9° |
| CAP | CAO | CAF | HAF | 6.5° | 0.3° |
| CAP | CAO | CAG | HAG | 6.4° | 0.0° |
| CAO | CAP | CAH | HAH | 5.1° | 0.1° |
| CAP | C5 | C6 | C4 | 177.6° | 180.0° |
| CAP | C5 | C6 | NAB | 2.1° | 0.0° |
| CAP | C5 | C6 | N1 | 178.4° | 180.0° |
| CAP | C5 | C4 | N3 | 179.4° | 180.0° |
| CAP | C5 | C4 | NAK | 1.4° | 0.0° |
| C5 | CAP | CAH | NAK | 4.6° | 0.4° |
| C5 | CAP | CAH | HAH | 175.4° | 179.8° |
| CAH | CAP | C5 | C6 | 178.6° | 179.7° |
| CAH | CAP | C5 | C4 | 3.6° | 0.3° |
| CAP | CAH | NAK | C4 | 3.7° | 0.5° |
| CAP | CAH | NAK | HAH | 180.0° | 179.7° |
| C5 | C6 | NAB | N1 | 179.5° | 180.0° |
| C5 | C6 | N1 | C2 | 1.1° | 0.0° |
| C6 | C5 | C4 | N3 | 1.1° | 0.0° |
| C6 | C5 | C4 | NAK | 179.8° | 180.0° |
| C5 | C6 | NAB | HAB1 | 179.5° | 0.0° |
| C5 | C6 | NAB | HAB2 | 59.5° | 180.0° |
| C4 | C5 | C6 | NAB | 179.8° | 180.0° |
| C4 | C5 | C6 | N1 | 0.7° | 0.0° |
| C5 | C4 | N3 | C2 | 1.9° | 0.0° |
| C5 | C4 | N3 | NAK | 179.0° | 180.0° |
| C5 | C4 | NAK | CAH | 1.4° | 0.3° |
| C5 | C4 | N3 | H3 | 178.2° | 180.0° |
| NAB | C6 | N1 | C2 | 179.4° | 180.0° |
| C6 | NAB | HAB1 | HAB2 | 120.0° | 180.0° |
| C6 | N1 | C2 | NAA | 179.2° | 180.0° |
| C6 | N1 | C2 | N3 | 1.8° | 0.0° |
| N1 | C6 | NAB | HAB1 | 0.0° | 180.0° |
| N1 | C6 | NAB | HAB2 | 120.0° | 0.0° |
| N1 | C2 | NAA | N3 | 177.4° | 180.0° |
| N1 | C2 | N3 | C4 | 2.1° | 0.0° |
| N1 | C2 | NAA | HAA1 | 0.0° | 0.0° |
| N1 | C2 | NAA | HAA2 | 120.0° | 180.0° |
| N1 | C2 | N3 | H3 | 177.9° | 180.0° |
| NAA | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | NAA | HAA1 | HAA2 | 120.0° | 180.0° |
| NAA | C2 | N3 | H3 | 0.5° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | NAK | 179.2° | 180.0° |
| N3 | C2 | NAA | HAA1 | 177.3° | 179.9° |
| N3 | C2 | NAA | HAA2 | 62.6° | 0.0° |
| N3 | C4 | NAK | CAH | 177.7° | 179.7° |
| C4 | NAK | CAH | HAH | 176.3° | 179.8° |
| NAK | C4 | N3 | H3 | 0.8° | 0.0° |
| HAF | CAF | CAD | HAD | 4.1° | 0.2° |
| HAE | CAE | CAG | HAG | 3.3° | 0.1° |
