5WB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1F | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N1G | sing | 1.38Å | 1.34Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C1H | C5 | sing | 1.43Å | 1.44Å | |
| C1E | C6 | sing | 1.51Å | 1.53Å | |
| O1N | C1A | sing | 1.43Å | 1.44Å | |
| C1A | H1A | sing | 1.09Å | 1.10Å | |
| C1A | H1AA | sing | 1.09Å | 1.10Å | |
| C1A | H1AB | sing | 1.09Å | 1.10Å | |
| O1O | C1B | sing | 1.43Å | 1.44Å | |
| C1B | H1B | sing | 1.09Å | 1.10Å | |
| C1B | H1BA | sing | 1.09Å | 1.10Å | |
| C1B | H1BB | sing | 1.09Å | 1.10Å | |
| O1P | C1C | sing | 1.43Å | 1.46Å | |
| C1C | H1C | sing | 1.09Å | 1.10Å | |
| C1C | H1CA | sing | 1.09Å | 1.10Å | |
| C1C | H1CB | sing | 1.09Å | 1.10Å | |
| C1D | O1Q | sing | 1.43Å | 1.45Å | |
| C1D | H1D | sing | 1.09Å | 1.10Å | |
| C1D | H1DA | sing | 1.09Å | 1.10Å | |
| C1D | H1DB | sing | 1.09Å | 1.10Å | |
| C1E | H1E | sing | 1.09Å | 1.10Å | |
| C1E | H1EA | sing | 1.09Å | 1.10Å | |
| C1E | H1EB | sing | 1.09Å | 1.10Å | |
| N1F | HN1F | sing | 0.97Å | 1.00Å | |
| N1F | HN1A | sing | 0.97Å | 1.00Å | |
| N1G | HN1G | sing | 0.97Å | 1.00Å | |
| N1G | HN1B | sing | 0.97Å | 1.00Å | |
| C1I | C1H | trip | 1.17Å | 1.21Å | |
| C1Z | C1I | sing | 1.47Å | 1.47Å | |
| C1W | C1J | doub | 1.39Å | 1.40Å | Aromatic |
| C1J | C1U | sing | 1.38Å | 1.39Å | Aromatic |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1X | C1K | sing | 1.39Å | 1.40Å | Aromatic |
| C1K | C1U | doub | 1.38Å | 1.40Å | Aromatic |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| O1N | C1W | sing | 1.36Å | 1.37Å | |
| O1O | C1X | sing | 1.36Å | 1.38Å | |
| O1P | C1Y | sing | 1.36Å | 1.37Å | |
| O1Q | C1Z | sing | 1.43Å | 1.46Å | |
| C1U | C1Z | sing | 1.51Å | 1.54Å | |
| C1Y | C1W | sing | 1.39Å | 1.41Å | Aromatic |
| C1Y | C1X | doub | 1.39Å | 1.40Å | Aromatic |
| C1Z | H1Z | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 120.4° | 121.1° |
| N1 | C6 | C5 | 120.1° | 119.1° |
| N1 | C6 | C1E | 118.8° | 120.4° |
| N1 | C2 | N1F | 120.4° | 119.0° |
| N1 | C2 | N3 | 119.9° | 122.0° |
| N1F | C2 | N3 | 119.7° | 119.0° |
| C2 | N1F | HN1F | 109.5° | 120.0° |
| C2 | N1F | HN1A | 109.4° | 120.0° |
| C2 | N3 | C4 | 122.7° | 120.7° |
| N3 | C4 | C5 | 118.4° | 118.9° |
| N3 | C4 | N1G | 119.8° | 120.5° |
| C5 | C4 | N1G | 121.8° | 120.6° |
| C4 | C5 | C6 | 118.4° | 118.2° |
| C4 | C5 | C1H | 121.0° | 120.9° |
| C4 | N1G | HN1G | 109.5° | 120.0° |
| C4 | N1G | HN1B | 109.4° | 120.0° |
| C6 | C5 | C1H | 120.6° | 120.9° |
| C5 | C6 | C1E | 121.1° | 120.5° |
| C5 | C1H | C1I | 176.0° | 180.0° |
| C6 | C1E | H1E | 109.5° | 109.5° |
| C6 | C1E | H1EA | 109.5° | 109.5° |
| C6 | C1E | H1EB | 109.5° | 109.5° |
| O1N | C1A | H1A | 109.5° | 109.5° |
| O1N | C1A | H1AA | 109.4° | 109.5° |
| O1N | C1A | H1AB | 109.4° | 109.5° |
| C1A | O1N | C1W | 115.7° | 117.0° |
| H1A | C1A | H1AA | 109.5° | 109.5° |
| H1A | C1A | H1AB | 109.5° | 109.4° |
| H1AA | C1A | H1AB | 109.5° | 109.4° |
| O1O | C1B | H1B | 109.5° | 109.5° |
| O1O | C1B | H1BA | 109.5° | 109.4° |
| O1O | C1B | H1BB | 109.5° | 109.4° |
| C1B | O1O | C1X | 115.5° | 117.0° |
| H1B | C1B | H1BA | 109.5° | 109.5° |
| H1B | C1B | H1BB | 109.5° | 109.5° |
| H1BA | C1B | H1BB | 109.5° | 109.5° |
| O1P | C1C | H1C | 109.5° | 109.5° |
| O1P | C1C | H1CA | 109.5° | 109.5° |
| O1P | C1C | H1CB | 109.5° | 109.5° |
| C1C | O1P | C1Y | 112.8° | 117.0° |
| H1C | C1C | H1CA | 109.5° | 109.4° |
| H1C | C1C | H1CB | 109.5° | 109.5° |
| H1CA | C1C | H1CB | 109.4° | 109.4° |
| O1Q | C1D | H1D | 109.5° | 109.5° |
| O1Q | C1D | H1DA | 109.5° | 109.5° |
| O1Q | C1D | H1DB | 109.5° | 109.5° |
| C1D | O1Q | C1Z | 116.6° | 114.0° |
| H1D | C1D | H1DA | 109.5° | 109.5° |
| H1D | C1D | H1DB | 109.5° | 109.5° |
| H1DA | C1D | H1DB | 109.5° | 109.4° |
| H1E | C1E | H1EA | 109.5° | 109.4° |
| H1E | C1E | H1EB | 109.5° | 109.4° |
| H1EA | C1E | H1EB | 109.5° | 109.5° |
| HN1F | N1F | HN1A | 109.5° | 120.0° |
| HN1G | N1G | HN1B | 109.5° | 120.1° |
| C1H | C1I | C1Z | 175.5° | 179.9° |
| C1I | C1Z | O1Q | 110.3° | 109.4° |
| C1I | C1Z | C1U | 113.1° | 109.5° |
| C1I | C1Z | H1Z | 105.7° | 109.5° |
| C1W | C1J | C1U | 120.0° | 120.1° |
| C1W | C1J | H1J | 120.0° | 119.9° |
| C1J | C1W | O1N | 121.0° | 120.1° |
| C1J | C1W | C1Y | 119.9° | 119.9° |
| C1U | C1J | H1J | 120.0° | 120.0° |
| C1J | C1U | C1K | 119.8° | 120.2° |
| C1J | C1U | C1Z | 120.3° | 119.9° |
| C1X | C1K | C1U | 121.0° | 120.1° |
| C1X | C1K | H1K | 119.5° | 120.0° |
| C1K | C1X | O1O | 121.2° | 120.0° |
| C1K | C1X | C1Y | 119.1° | 119.9° |
| C1U | C1K | H1K | 119.5° | 119.9° |
| C1K | C1U | C1Z | 120.0° | 119.9° |
| O1N | C1W | C1Y | 119.1° | 120.1° |
| O1O | C1X | C1Y | 119.7° | 120.0° |
| O1P | C1Y | C1W | 120.5° | 120.1° |
| O1P | C1Y | C1X | 119.2° | 120.1° |
| O1Q | C1Z | C1U | 107.1° | 109.5° |
| O1Q | C1Z | H1Z | 111.8° | 109.5° |
| C1U | C1Z | H1Z | 109.0° | 109.5° |
| C1W | C1Y | C1X | 120.3° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N1F | 179.5° | 179.9° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| N1 | C6 | C5 | C4 | 0.9° | 0.0° |
| N1 | C6 | C5 | C1E | 179.3° | 179.9° |
| N1 | C6 | C5 | C1H | 179.6° | 179.9° |
| N1 | C6 | C1E | H1E | 0.0° | 90.1° |
| N1 | C6 | C1E | H1EA | 120.0° | 150.0° |
| N1 | C6 | C1E | H1EB | 120.0° | 30.0° |
| N1 | C2 | N1F | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.9° | 0.0° |
| C2 | N1 | C6 | C5 | 0.3° | 0.1° |
| C2 | N1 | C6 | C1E | 179.6° | 180.0° |
| N1 | C2 | N1F | HN1F | 0.0° | 0.0° |
| N1 | C2 | N1F | HN1A | 120.0° | 180.0° |
| N1F | C2 | N3 | C4 | 179.2° | 180.0° |
| C2 | N1F | HN1F | HN1A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.1° |
| C2 | N3 | C4 | N1G | 180.0° | 180.0° |
| N3 | C2 | N1F | HN1F | 179.9° | 180.0° |
| N3 | C2 | N1F | HN1A | 59.9° | 0.0° |
| N3 | C4 | C5 | N1G | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| N3 | C4 | C5 | C1H | 179.4° | 180.0° |
| N3 | C4 | N1G | HN1G | 0.0° | 0.1° |
| N3 | C4 | N1G | HN1B | 120.0° | 180.0° |
| C4 | C5 | C6 | C1H | 178.8° | 180.0° |
| C4 | C5 | C6 | C1E | 179.8° | 179.9° |
| C5 | C4 | N1G | HN1G | 179.7° | 180.0° |
| C5 | C4 | N1G | HN1B | 59.7° | 0.1° |
| C4 | C5 | C1H | C1I | 177.9° | 51.3° |
| N1G | C4 | C5 | C6 | 179.1° | 179.9° |
| N1G | C4 | C5 | C1H | 0.4° | 0.1° |
| C4 | N1G | HN1G | HN1B | 120.0° | 179.9° |
| C5 | C6 | C1E | H1E | 179.3° | 90.0° |
| C5 | C6 | C1E | H1EA | 59.3° | 29.9° |
| C5 | C6 | C1E | H1EB | 60.7° | 150.0° |
| C6 | C5 | C1H | C1I | 3.4° | 128.7° |
| C1H | C5 | C6 | C1E | 1.1° | 0.0° |
| C5 | C1H | C1I | C1Z | 1.4° | 178.5° |
| C6 | C1E | H1E | H1EA | 120.0° | 120.0° |
| C6 | C1E | H1E | H1EB | 120.0° | 120.1° |
| C6 | C1E | H1EA | H1EB | 120.0° | 120.1° |
| O1N | C1A | H1A | H1AA | 120.0° | 120.1° |
| O1N | C1A | H1A | H1AB | 120.0° | 120.0° |
| O1N | C1A | H1AA | H1AB | 120.0° | 120.0° |
| C1A | O1N | C1W | C1J | 11.7° | 0.0° |
| C1A | O1N | C1W | C1Y | 168.3° | 180.0° |
| H1A | C1A | H1AA | H1AB | 120.1° | 119.9° |
| H1A | C1A | O1N | C1W | 180.0° | 59.9° |
| H1AA | C1A | O1N | C1W | 60.0° | 180.0° |
| H1AB | C1A | O1N | C1W | 60.0° | 60.0° |
| O1O | C1B | H1B | H1BA | 120.0° | 120.0° |
| O1O | C1B | H1B | H1BB | 120.0° | 120.0° |
| O1O | C1B | H1BA | H1BB | 120.0° | 120.0° |
| C1B | O1O | C1X | C1K | 39.8° | 0.1° |
| C1B | O1O | C1X | C1Y | 141.2° | 179.5° |
| H1B | C1B | H1BA | H1BB | 120.0° | 120.1° |
| H1B | C1B | O1O | C1X | 180.0° | 180.0° |
| H1BA | C1B | O1O | C1X | 60.0° | 60.0° |
| H1BB | C1B | O1O | C1X | 60.0° | 60.0° |
| O1P | C1C | H1C | H1CA | 120.0° | 120.0° |
| O1P | C1C | H1C | H1CB | 120.0° | 120.1° |
| O1P | C1C | H1CA | H1CB | 120.0° | 120.0° |
| C1C | O1P | C1Y | C1W | 71.5° | 90.0° |
| C1C | O1P | C1Y | C1X | 109.0° | 90.0° |
| H1C | C1C | H1CA | H1CB | 120.0° | 120.0° |
| H1C | C1C | O1P | C1Y | 180.0° | 180.0° |
| H1CA | C1C | O1P | C1Y | 60.0° | 60.0° |
| H1CB | C1C | O1P | C1Y | 60.0° | 60.0° |
| O1Q | C1D | H1D | H1DA | 120.0° | 120.1° |
| O1Q | C1D | H1D | H1DB | 120.0° | 120.0° |
| O1Q | C1D | H1DA | H1DB | 120.0° | 120.0° |
| C1D | O1Q | C1Z | C1I | 51.0° | 90.0° |
| C1D | O1Q | C1Z | C1U | 72.5° | 150.0° |
| C1D | O1Q | C1Z | H1Z | 168.3° | 30.0° |
| H1D | C1D | H1DA | H1DB | 120.0° | 120.0° |
| H1D | C1D | O1Q | C1Z | 180.0° | 60.0° |
| H1DA | C1D | O1Q | C1Z | 60.0° | 179.9° |
| H1DB | C1D | O1Q | C1Z | 60.0° | 60.0° |
| H1E | C1E | H1EA | H1EB | 120.0° | 119.9° |
| C1H | C1I | C1Z | O1Q | 85.7° | 172.8° |
| C1H | C1I | C1Z | C1U | 34.1° | 52.9° |
| C1H | C1I | C1Z | H1Z | 153.3° | 67.2° |
| C1I | C1Z | C1U | C1J | 44.3° | 100.1° |
| C1I | C1Z | C1U | C1K | 135.8° | 80.0° |
| C1I | C1Z | O1Q | C1U | 123.4° | 120.0° |
| C1I | C1Z | O1Q | H1Z | 117.3° | 119.9° |
| C1I | C1Z | C1U | H1Z | 117.2° | 120.0° |
| C1W | C1J | C1U | H1J | 180.0° | 179.8° |
| C1W | C1J | C1U | C1K | 0.3° | 0.3° |
| C1J | C1W | O1N | C1Y | 180.0° | 180.0° |
| C1J | C1W | C1Y | O1P | 179.5° | 180.0° |
| C1W | C1J | C1U | C1Z | 179.8° | 179.8° |
| C1J | C1W | C1Y | C1X | 0.0° | 0.1° |
| C1J | C1U | C1K | C1X | 0.0° | 0.5° |
| C1J | C1U | C1K | C1Z | 179.9° | 180.0° |
| C1J | C1U | C1K | H1K | 180.0° | 180.0° |
| C1U | C1J | C1W | O1N | 179.8° | 180.0° |
| C1J | C1U | C1Z | O1Q | 166.0° | 140.0° |
| C1U | C1J | C1W | C1Y | 0.3° | 0.0° |
| C1J | C1U | C1Z | H1Z | 72.9° | 20.0° |
| H1J | C1J | C1U | C1K | 179.7° | 180.0° |
| H1J | C1J | C1W | O1N | 0.3° | 0.3° |
| H1J | C1J | C1U | C1Z | 0.2° | 0.0° |
| H1J | C1J | C1W | C1Y | 179.7° | 179.7° |
| C1X | C1K | C1U | H1K | 180.0° | 179.5° |
| C1K | C1X | O1O | C1Y | 179.0° | 179.5° |
| C1K | C1X | C1Y | O1P | 179.3° | 179.8° |
| C1X | C1K | C1U | C1Z | 179.9° | 179.5° |
| C1K | C1X | C1Y | C1W | 0.2° | 0.2° |
| C1U | C1K | C1X | O1O | 179.3° | 180.0° |
| C1K | C1U | C1Z | O1Q | 14.1° | 39.9° |
| C1U | C1K | C1X | C1Y | 0.2° | 0.5° |
| C1K | C1U | C1Z | H1Z | 107.0° | 160.0° |
| H1K | C1K | C1X | O1O | 0.7° | 0.5° |
| H1K | C1K | C1U | C1Z | 0.1° | 0.0° |
| H1K | C1K | C1X | C1Y | 179.7° | 180.0° |
| O1N | C1W | C1Y | O1P | 0.5° | 0.0° |
| O1N | C1W | C1Y | C1X | 180.0° | 179.9° |
| O1O | C1X | C1Y | O1P | 0.3° | 0.2° |
| O1O | C1X | C1Y | C1W | 179.3° | 179.7° |
| O1P | C1Y | C1W | C1X | 179.5° | 180.0° |
| O1Q | C1Z | C1U | H1Z | 121.1° | 120.0° |
