5WA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1E | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N1F | sing | 1.38Å | 1.33Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C1H | C5 | sing | 1.43Å | 1.44Å | |
| C1D | C6 | sing | 1.51Å | 1.54Å | |
| 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 | |
| C1C | O1P | sing | 1.43Å | 1.45Å | |
| C1C | H1C | sing | 1.09Å | 1.10Å | |
| C1C | H1CA | sing | 1.09Å | 1.10Å | |
| C1C | H1CB | sing | 1.09Å | 1.10Å | |
| C1D | H1D | sing | 1.09Å | 1.10Å | |
| C1D | H1DA | sing | 1.09Å | 1.10Å | |
| C1D | H1DB | sing | 1.09Å | 1.10Å | |
| N1E | HN1E | sing | 0.97Å | 1.00Å | |
| N1E | HN1A | sing | 0.97Å | 1.00Å | |
| N1F | HN1F | sing | 0.97Å | 1.00Å | |
| N1F | HN1B | sing | 0.97Å | 1.00Å | |
| C1Y | O1G | sing | 1.43Å | 1.43Å | |
| O1G | HO1G | sing | 0.97Å | 0.95Å | |
| C1I | C1H | trip | 1.17Å | 1.23Å | |
| C1Y | C1I | sing | 1.47Å | 1.48Å | |
| C1V | C1J | doub | 1.39Å | 1.40Å | Aromatic |
| C1J | C1U | sing | 1.38Å | 1.40Å | Aromatic |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1W | C1K | sing | 1.39Å | 1.40Å | Aromatic |
| C1K | C1U | doub | 1.38Å | 1.40Å | Aromatic |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| O1N | C1V | sing | 1.36Å | 1.38Å | |
| O1O | C1W | sing | 1.36Å | 1.37Å | |
| O1P | C1X | sing | 1.36Å | 1.37Å | |
| C1U | C1Y | sing | 1.51Å | 1.54Å | |
| C1X | C1V | sing | 1.39Å | 1.40Å | Aromatic |
| C1X | C1W | doub | 1.39Å | 1.40Å | Aromatic |
| C1Y | H1Y | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 121.3° | 121.1° |
| N1 | C6 | C5 | 119.4° | 119.1° |
| N1 | C6 | C1D | 118.6° | 120.4° |
| N1 | C2 | N1E | 118.7° | 119.0° |
| N1 | C2 | N3 | 120.6° | 122.0° |
| N1E | C2 | N3 | 120.7° | 119.0° |
| C2 | N1E | HN1E | 109.5° | 120.0° |
| C2 | N1E | HN1A | 109.5° | 120.0° |
| C2 | N3 | C4 | 120.8° | 120.8° |
| N3 | C4 | C5 | 119.6° | 118.8° |
| N3 | C4 | N1F | 119.9° | 120.6° |
| C5 | C4 | N1F | 120.5° | 120.6° |
| C4 | C5 | C6 | 118.3° | 118.2° |
| C4 | C5 | C1H | 120.4° | 120.9° |
| C4 | N1F | HN1F | 109.5° | 120.0° |
| C4 | N1F | HN1B | 109.5° | 120.0° |
| C6 | C5 | C1H | 121.3° | 120.9° |
| C5 | C6 | C1D | 122.0° | 120.5° |
| C5 | C1H | C1I | 179.9° | 179.9° |
| C6 | C1D | H1D | 109.5° | 109.5° |
| C6 | C1D | H1DA | 109.5° | 109.5° |
| C6 | C1D | H1DB | 109.5° | 109.5° |
| O1N | C1A | H1A | 109.5° | 109.5° |
| O1N | C1A | H1AA | 109.5° | 109.5° |
| O1N | C1A | H1AB | 109.4° | 109.5° |
| C1A | O1N | C1V | 115.9° | 117.0° |
| H1A | C1A | H1AA | 109.4° | 109.5° |
| H1A | C1A | H1AB | 109.5° | 109.4° |
| H1AA | C1A | H1AB | 109.5° | 109.5° |
| O1O | C1B | H1B | 109.5° | 109.5° |
| O1O | C1B | H1BA | 109.5° | 109.4° |
| O1O | C1B | H1BB | 109.5° | 109.5° |
| C1B | O1O | C1W | 115.1° | 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 | 109.4° | 109.5° |
| O1P | C1C | H1CB | 109.5° | 109.5° |
| C1C | O1P | C1X | 113.4° | 117.0° |
| H1C | C1C | H1CA | 109.5° | 109.4° |
| H1C | C1C | H1CB | 109.5° | 109.4° |
| H1CA | C1C | H1CB | 109.5° | 109.4° |
| H1D | C1D | H1DA | 109.4° | 109.4° |
| H1D | C1D | H1DB | 109.4° | 109.5° |
| H1DA | C1D | H1DB | 109.5° | 109.5° |
| HN1E | N1E | HN1A | 109.4° | 120.1° |
| HN1F | N1F | HN1B | 109.5° | 120.0° |
| C1Y | O1G | HO1G | 109.5° | 114.1° |
| O1G | C1Y | C1I | 108.2° | 109.5° |
| O1G | C1Y | C1U | 110.1° | 109.5° |
| O1G | C1Y | H1Y | 110.1° | 109.5° |
| C1H | C1I | C1Y | 179.6° | 180.0° |
| C1I | C1Y | C1U | 110.1° | 109.4° |
| C1I | C1Y | H1Y | 110.1° | 109.5° |
| C1V | C1J | C1U | 120.7° | 120.1° |
| C1V | C1J | H1J | 119.6° | 119.9° |
| C1J | C1V | O1N | 122.0° | 120.1° |
| C1J | C1V | C1X | 119.5° | 119.9° |
| C1U | C1J | H1J | 119.6° | 120.0° |
| C1J | C1U | C1K | 119.4° | 120.2° |
| C1J | C1U | C1Y | 120.9° | 119.9° |
| C1W | C1K | C1U | 120.8° | 120.1° |
| C1W | C1K | H1K | 119.6° | 120.0° |
| C1K | C1W | O1O | 121.1° | 120.1° |
| C1K | C1W | C1X | 119.5° | 119.9° |
| C1U | C1K | H1K | 119.6° | 119.9° |
| C1K | C1U | C1Y | 119.8° | 119.9° |
| O1N | C1V | C1X | 118.5° | 120.1° |
| O1O | C1W | C1X | 119.3° | 120.0° |
| O1P | C1X | C1V | 119.7° | 120.1° |
| O1P | C1X | C1W | 120.1° | 120.1° |
| C1U | C1Y | H1Y | 108.3° | 109.5° |
| C1V | C1X | C1W | 120.1° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N1E | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | C1D | 179.8° | 180.0° |
| N1 | C6 | C5 | C1H | 179.9° | 180.0° |
| N1 | C6 | C1D | H1D | 0.0° | 90.0° |
| N1 | C6 | C1D | H1DA | 120.0° | 150.0° |
| N1 | C6 | C1D | H1DB | 120.0° | 30.0° |
| N1 | C2 | N1E | N3 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| C2 | N1 | C6 | C1D | 179.4° | 180.0° |
| N1 | C2 | N1E | HN1E | 0.0° | 0.1° |
| N1 | C2 | N1E | HN1A | 120.0° | 180.0° |
| N1E | C2 | N3 | C4 | 179.9° | 179.9° |
| C2 | N1E | HN1E | HN1A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.4° | 0.1° |
| C2 | N3 | C4 | N1F | 179.6° | 179.9° |
| N3 | C2 | N1E | HN1E | 179.7° | 180.0° |
| N3 | C2 | N1E | HN1A | 60.4° | 0.1° |
| N3 | C4 | C5 | N1F | 179.3° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | C5 | C1H | 179.5° | 179.9° |
| N3 | C4 | N1F | HN1F | 0.0° | 0.0° |
| N3 | C4 | N1F | HN1B | 120.0° | 179.9° |
| C4 | C5 | C6 | C1H | 180.0° | 180.0° |
| C4 | C5 | C6 | C1D | 180.0° | 180.0° |
| C5 | C4 | N1F | HN1F | 179.3° | 179.9° |
| C5 | C4 | N1F | HN1B | 59.3° | 0.0° |
| C4 | C5 | C1H | C1I | 98.1° | 9.4° |
| N1F | C4 | C5 | C6 | 179.7° | 180.0° |
| N1F | C4 | C5 | C1H | 0.3° | 0.0° |
| C4 | N1F | HN1F | HN1B | 120.0° | 179.9° |
| C5 | C6 | C1D | H1D | 179.8° | 90.0° |
| C5 | C6 | C1D | H1DA | 59.8° | 30.0° |
| C5 | C6 | C1D | H1DB | 60.2° | 150.0° |
| C6 | C5 | C1H | C1I | 81.9° | 170.5° |
| C1H | C5 | C6 | C1D | 0.1° | 0.0° |
| C5 | C1H | C1I | C1Y | 75.5° | 134.6° |
| C6 | C1D | H1D | H1DA | 120.0° | 120.0° |
| C6 | C1D | H1D | H1DB | 120.0° | 120.1° |
| C6 | C1D | H1DA | H1DB | 120.0° | 120.0° |
| O1N | C1A | H1A | H1AA | 120.0° | 120.0° |
| O1N | C1A | H1A | H1AB | 120.0° | 120.0° |
| O1N | C1A | H1AA | H1AB | 120.0° | 120.1° |
| C1A | O1N | C1V | C1J | 18.8° | 0.1° |
| C1A | O1N | C1V | C1X | 161.8° | 180.0° |
| H1A | C1A | H1AA | H1AB | 120.0° | 120.0° |
| H1A | C1A | O1N | C1V | 180.0° | 60.0° |
| H1AA | C1A | O1N | C1V | 60.0° | 60.0° |
| H1AB | C1A | O1N | C1V | 60.0° | 180.0° |
| O1O | C1B | H1B | H1BA | 120.0° | 120.0° |
| O1O | C1B | H1B | H1BB | 120.0° | 120.0° |
| O1O | C1B | H1BA | H1BB | 120.0° | 119.9° |
| C1B | O1O | C1W | C1K | 30.8° | 0.0° |
| C1B | O1O | C1W | C1X | 150.6° | 179.5° |
| H1B | C1B | H1BA | H1BB | 120.0° | 120.1° |
| H1B | C1B | O1O | C1W | 180.0° | 180.0° |
| H1BA | C1B | O1O | C1W | 60.0° | 60.0° |
| H1BB | C1B | O1O | C1W | 60.0° | 60.0° |
| O1P | C1C | H1C | H1CA | 120.0° | 120.1° |
| O1P | C1C | H1C | H1CB | 120.0° | 120.0° |
| O1P | C1C | H1CA | H1CB | 120.0° | 120.1° |
| C1C | O1P | C1X | C1V | 85.8° | 90.0° |
| C1C | O1P | C1X | C1W | 95.4° | 90.0° |
| H1C | C1C | H1CA | H1CB | 120.0° | 119.9° |
| H1C | C1C | O1P | C1X | 180.0° | 60.0° |
| H1CA | C1C | O1P | C1X | 60.0° | 180.0° |
| H1CB | C1C | O1P | C1X | 60.0° | 60.0° |
| H1D | C1D | H1DA | H1DB | 120.0° | 120.0° |
| O1G | C1Y | C1I | C1H | 3.0° | 174.9° |
| O1G | C1Y | C1I | C1U | 120.4° | 120.0° |
| O1G | C1Y | C1I | H1Y | 120.4° | 120.0° |
| O1G | C1Y | C1U | C1J | 71.6° | 145.0° |
| O1G | C1Y | C1U | C1K | 108.7° | 34.9° |
| O1G | C1Y | C1U | H1Y | 120.4° | 120.0° |
| HO1G | O1G | C1Y | C1I | 180.0° | 60.0° |
| HO1G | O1G | C1Y | C1U | 59.6° | 60.0° |
| HO1G | O1G | C1Y | H1Y | 59.6° | 180.0° |
| C1H | C1I | C1Y | C1U | 123.3° | 54.9° |
| C1H | C1I | C1Y | H1Y | 117.4° | 65.1° |
| C1I | C1Y | C1U | C1J | 47.6° | 95.1° |
| C1I | C1Y | C1U | C1K | 132.0° | 85.0° |
| C1I | C1Y | C1U | H1Y | 120.4° | 120.0° |
| C1V | C1J | C1U | H1J | 180.0° | 179.8° |
| C1V | C1J | C1U | C1K | 0.1° | 0.2° |
| C1J | C1V | O1N | C1X | 179.4° | 180.0° |
| C1J | C1V | C1X | O1P | 179.8° | 179.9° |
| C1V | C1J | C1U | C1Y | 179.7° | 179.7° |
| C1J | C1V | C1X | C1W | 1.1° | 0.0° |
| C1J | C1U | C1K | C1W | 0.3° | 0.5° |
| C1J | C1U | C1K | C1Y | 179.6° | 179.9° |
| C1J | C1U | C1K | H1K | 179.7° | 180.0° |
| C1U | C1J | C1V | O1N | 179.8° | 179.9° |
| C1U | C1J | C1V | C1X | 0.4° | 0.1° |
| C1J | C1U | C1Y | H1Y | 168.0° | 25.0° |
| H1J | C1J | C1U | C1K | 179.9° | 180.0° |
| H1J | C1J | C1V | O1N | 0.2° | 0.2° |
| H1J | C1J | C1U | C1Y | 0.3° | 0.1° |
| H1J | C1J | C1V | C1X | 179.6° | 179.8° |
| C1W | C1K | C1U | H1K | 180.0° | 179.5° |
| C1K | C1W | O1O | C1X | 178.6° | 179.5° |
| C1K | C1W | C1X | O1P | 179.9° | 179.8° |
| C1W | C1K | C1U | C1Y | 180.0° | 179.5° |
| C1K | C1W | C1X | C1V | 1.3° | 0.2° |
| C1U | C1K | C1W | O1O | 179.5° | 180.0° |
| C1U | C1K | C1W | C1X | 1.0° | 0.5° |
| C1K | C1U | C1Y | H1Y | 11.6° | 154.9° |
| H1K | C1K | C1W | O1O | 0.5° | 0.5° |
| H1K | C1K | C1U | C1Y | 0.0° | 0.1° |
| H1K | C1K | C1W | C1X | 179.0° | 180.0° |
| O1N | C1V | C1X | O1P | 0.8° | 0.1° |
| O1N | C1V | C1X | C1W | 179.5° | 180.0° |
| O1O | C1W | C1X | O1P | 1.3° | 0.3° |
| O1O | C1W | C1X | C1V | 179.9° | 179.7° |
| O1P | C1X | C1V | C1W | 178.8° | 180.0° |
