EKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1E | sing | 1.38Å | 1.32Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1K | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1H | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N1F | sing | 1.38Å | 1.33Å | |
| C1A | C1K | sing | 1.53Å | 1.52Å | |
| 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 | 1.46Å | |
| 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 | 1.45Å | |
| 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 | 1.47Å | |
| 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 | |
| C1L | C1G | sing | 1.47Å | 1.47Å | |
| C1G | C1H | trip | 1.17Å | 1.22Å | |
| C1V | C1I | doub | 1.39Å | 1.40Å | Aromatic |
| C1I | C1S | sing | 1.38Å | 1.39Å | Aromatic |
| C1I | H1I | sing | 1.08Å | 1.08Å | |
| C1W | C1J | sing | 1.39Å | 1.40Å | Aromatic |
| C1J | C1S | doub | 1.38Å | 1.40Å | Aromatic |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1K | H1K | sing | 1.09Å | 1.10Å | |
| C1K | H1KA | sing | 1.09Å | 1.10Å | |
| C1S | C1L | sing | 1.51Å | 1.54Å | |
| C1L | H1L | sing | 1.09Å | 1.10Å | |
| C1L | H1LA | sing | 1.09Å | 1.10Å | |
| O1O | C1V | sing | 1.36Å | 1.37Å | |
| O1P | C1W | sing | 1.36Å | 1.37Å | |
| O1Q | C1Y | sing | 1.36Å | 1.37Å | |
| C1Y | C1V | sing | 1.39Å | 1.41Å | Aromatic |
| C1Y | C1W | doub | 1.39Å | 1.39Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.2° | 120.8° |
| N1 | C2 | N3 | 120.9° | 122.0° |
| N1 | C2 | N1E | 121.4° | 119.0° |
| N1 | C6 | C5 | 119.4° | 118.8° |
| N1 | C6 | N1F | 121.1° | 120.6° |
| N3 | C2 | N1E | 117.7° | 119.0° |
| C2 | N3 | C4 | 121.9° | 121.1° |
| C2 | N1E | HN1E | 109.5° | 120.0° |
| C2 | N1E | HN1A | 109.5° | 120.0° |
| N3 | C4 | C1K | 117.2° | 120.4° |
| N3 | C4 | C5 | 118.2° | 119.1° |
| C1K | C4 | C5 | 124.6° | 120.5° |
| C4 | C1K | C1A | 108.1° | 109.5° |
| C4 | C1K | H1K | 109.9° | 109.4° |
| C4 | C1K | H1KA | 109.9° | 109.5° |
| C4 | C5 | C1H | 120.1° | 120.9° |
| C4 | C5 | C6 | 119.4° | 118.2° |
| C1H | C5 | C6 | 120.5° | 120.9° |
| C5 | C1H | C1G | 179.3° | 180.0° |
| C5 | C6 | N1F | 119.5° | 120.6° |
| C6 | N1F | HN1F | 109.5° | 120.0° |
| C6 | N1F | HN1B | 109.5° | 120.0° |
| C1K | C1A | H1A | 109.5° | 109.5° |
| C1K | C1A | H1AA | 109.5° | 109.4° |
| C1K | C1A | H1AB | 109.5° | 109.4° |
| C1A | C1K | H1K | 109.9° | 109.5° |
| C1A | C1K | H1KA | 109.9° | 109.5° |
| H1A | C1A | H1AA | 109.4° | 109.5° |
| H1A | C1A | H1AB | 109.5° | 109.5° |
| H1AA | C1A | H1AB | 109.5° | 109.6° |
| O1O | C1B | H1B | 109.5° | 109.5° |
| O1O | C1B | H1BA | 109.5° | 109.5° |
| O1O | C1B | H1BB | 109.5° | 109.5° |
| C1B | O1O | C1V | 115.6° | 117.0° |
| H1B | C1B | H1BA | 109.5° | 109.5° |
| H1B | C1B | H1BB | 109.4° | 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 | 109.4° | 109.5° |
| C1C | O1P | C1W | 116.5° | 117.1° |
| H1C | C1C | H1CA | 109.5° | 109.5° |
| H1C | C1C | H1CB | 109.5° | 109.4° |
| H1CA | C1C | H1CB | 109.5° | 109.5° |
| O1Q | C1D | H1D | 109.5° | 109.5° |
| O1Q | C1D | H1DA | 109.5° | 109.5° |
| O1Q | C1D | H1DB | 109.4° | 109.4° |
| C1D | O1Q | C1Y | 111.1° | 117.0° |
| H1D | C1D | H1DA | 109.5° | 109.5° |
| H1D | C1D | H1DB | 109.5° | 109.5° |
| H1DA | C1D | H1DB | 109.5° | 109.5° |
| HN1E | N1E | HN1A | 109.4° | 120.0° |
| HN1F | N1F | HN1B | 109.5° | 120.0° |
| C1L | C1G | C1H | 178.9° | 180.0° |
| C1G | C1L | C1S | 111.1° | 109.4° |
| C1G | C1L | H1L | 108.9° | 109.5° |
| C1G | C1L | H1LA | 108.9° | 109.5° |
| C1V | C1I | C1S | 120.0° | 120.1° |
| C1V | C1I | H1I | 120.0° | 120.0° |
| C1I | C1V | O1O | 121.1° | 120.0° |
| C1I | C1V | C1Y | 119.7° | 119.9° |
| C1S | C1I | H1I | 120.0° | 119.9° |
| C1I | C1S | C1J | 119.9° | 120.1° |
| C1I | C1S | C1L | 120.2° | 119.9° |
| C1W | C1J | C1S | 120.8° | 120.1° |
| C1W | C1J | H1J | 119.6° | 119.9° |
| C1J | C1W | O1P | 121.9° | 120.0° |
| C1J | C1W | C1Y | 119.3° | 119.9° |
| C1S | C1J | H1J | 119.6° | 119.9° |
| C1J | C1S | C1L | 120.0° | 119.9° |
| H1K | C1K | H1KA | 109.0° | 109.4° |
| C1S | C1L | H1L | 108.9° | 109.5° |
| C1S | C1L | H1LA | 108.9° | 109.4° |
| H1L | C1L | H1LA | 110.0° | 109.5° |
| O1O | C1V | C1Y | 119.2° | 120.1° |
| O1P | C1W | C1Y | 118.7° | 120.1° |
| O1Q | C1Y | C1V | 121.1° | 120.1° |
| O1Q | C1Y | C1W | 118.6° | 120.0° |
| C1V | C1Y | C1W | 120.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N1E | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | N1F | 180.0° | 180.0° |
| N1 | C2 | N1E | HN1E | 0.0° | 0.1° |
| N1 | C2 | N1E | HN1A | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | N1E | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| N1 | C6 | C5 | C1H | 179.9° | 180.0° |
| N1 | C6 | C5 | N1F | 179.6° | 180.0° |
| N1 | C6 | N1F | HN1F | 0.0° | 180.0° |
| N1 | C6 | N1F | HN1B | 120.0° | 0.0° |
| C2 | N3 | C4 | C1K | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C2 | N1E | HN1E | 179.8° | 180.0° |
| N3 | C2 | N1E | HN1A | 60.2° | 0.0° |
| N1E | C2 | N3 | C4 | 179.5° | 180.0° |
| C2 | N1E | HN1E | HN1A | 120.0° | 180.0° |
| N3 | C4 | C1K | C5 | 179.8° | 180.0° |
| N3 | C4 | C5 | C1H | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C1K | C1A | 86.9° | 90.0° |
| N3 | C4 | C1K | H1K | 33.1° | 150.0° |
| N3 | C4 | C1K | H1KA | 153.1° | 30.1° |
| C1K | C4 | C5 | C1H | 0.0° | 0.0° |
| C1K | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C1K | C1A | H1K | 120.0° | 120.0° |
| C4 | C1K | C1A | H1KA | 120.0° | 120.1° |
| C4 | C1K | C1A | H1A | 180.0° | 180.0° |
| C4 | C1K | C1A | H1AA | 60.0° | 60.0° |
| C4 | C1K | C1A | H1AB | 60.0° | 60.0° |
| C4 | C1K | H1K | H1KA | 120.5° | 120.0° |
| C4 | C5 | C1H | C6 | 179.6° | 180.0° |
| C4 | C5 | C6 | N1F | 180.0° | 180.0° |
| C5 | C4 | C1K | C1A | 93.3° | 90.0° |
| C4 | C5 | C1H | C1G | 15.2° | 140.4° |
| C5 | C4 | C1K | H1K | 146.7° | 30.0° |
| C5 | C4 | C1K | H1KA | 26.7° | 150.0° |
| C1H | C5 | C6 | N1F | 0.4° | 0.0° |
| C5 | C1H | C1G | C1L | 22.0° | 116.2° |
| C5 | C6 | N1F | HN1F | 179.6° | 0.0° |
| C5 | C6 | N1F | HN1B | 59.6° | 180.0° |
| C6 | C5 | C1H | C1G | 165.2° | 39.6° |
| C6 | N1F | HN1F | HN1B | 120.0° | 180.0° |
| C1K | C1A | H1A | H1AA | 120.0° | 120.0° |
| C1K | C1A | H1A | H1AB | 120.0° | 119.9° |
| C1K | C1A | H1AA | H1AB | 120.0° | 120.0° |
| C1A | C1K | H1K | H1KA | 120.6° | 120.0° |
| H1A | C1A | H1AA | H1AB | 120.0° | 120.0° |
| H1A | C1A | C1K | H1K | 60.0° | 60.0° |
| H1A | C1A | C1K | H1KA | 60.0° | 60.0° |
| H1AA | C1A | C1K | H1K | 180.0° | 180.0° |
| H1AA | C1A | C1K | H1KA | 60.0° | 60.0° |
| H1AB | C1A | C1K | H1K | 60.0° | 60.0° |
| H1AB | C1A | C1K | H1KA | 180.0° | 179.9° |
| 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 | C1V | C1I | 2.0° | 0.0° |
| C1B | O1O | C1V | C1Y | 178.2° | 180.0° |
| H1B | C1B | H1BA | H1BB | 120.0° | 120.0° |
| H1B | C1B | O1O | C1V | 180.0° | 60.0° |
| H1BA | C1B | O1O | C1V | 60.0° | 60.0° |
| H1BB | C1B | O1O | C1V | 60.0° | 180.0° |
| O1P | C1C | H1C | H1CA | 120.0° | 120.0° |
| O1P | C1C | H1C | H1CB | 120.0° | 120.0° |
| O1P | C1C | H1CA | H1CB | 120.0° | 120.0° |
| C1C | O1P | C1W | C1J | 31.0° | 0.0° |
| C1C | O1P | C1W | C1Y | 149.7° | 179.5° |
| H1C | C1C | H1CA | H1CB | 120.0° | 120.0° |
| H1C | C1C | O1P | C1W | 180.0° | 60.0° |
| H1CA | C1C | O1P | C1W | 60.0° | 180.0° |
| H1CB | C1C | O1P | C1W | 60.0° | 60.0° |
| O1Q | C1D | H1D | H1DA | 120.0° | 120.0° |
| O1Q | C1D | H1D | H1DB | 120.0° | 119.9° |
| O1Q | C1D | H1DA | H1DB | 120.0° | 119.9° |
| C1D | O1Q | C1Y | C1V | 87.0° | 90.0° |
| C1D | O1Q | C1Y | C1W | 93.3° | 90.0° |
| H1D | C1D | H1DA | H1DB | 120.0° | 120.0° |
| H1D | C1D | O1Q | C1Y | 180.0° | 60.0° |
| H1DA | C1D | O1Q | C1Y | 60.0° | 60.0° |
| H1DB | C1D | O1Q | C1Y | 60.0° | 180.0° |
| C1G | C1L | C1S | C1I | 138.6° | 90.0° |
| C1G | C1L | C1S | C1J | 41.9° | 90.0° |
| C1G | C1L | C1S | H1L | 120.0° | 120.0° |
| C1G | C1L | C1S | H1LA | 120.0° | 120.0° |
| C1G | C1L | H1L | H1LA | 119.3° | 120.0° |
| C1H | C1G | C1L | C1S | 28.3° | 155.8° |
| C1H | C1G | C1L | H1L | 148.3° | 35.8° |
| C1H | C1G | C1L | H1LA | 91.7° | 84.2° |
| C1V | C1I | C1S | H1I | 180.0° | 179.8° |
| C1V | C1I | C1S | C1J | 0.2° | 0.3° |
| C1V | C1I | C1S | C1L | 179.3° | 179.7° |
| C1I | C1V | O1O | C1Y | 179.8° | 180.0° |
| C1I | C1V | C1Y | O1Q | 179.5° | 180.0° |
| C1I | C1V | C1Y | C1W | 0.8° | 0.0° |
| C1I | C1S | C1J | C1W | 0.2° | 0.6° |
| C1I | C1S | C1J | C1L | 179.5° | 180.0° |
| C1I | C1S | C1J | H1J | 179.8° | 180.0° |
| C1I | C1S | C1L | H1L | 101.4° | 30.0° |
| C1I | C1S | C1L | H1LA | 18.6° | 150.0° |
| C1S | C1I | C1V | O1O | 179.7° | 180.0° |
| C1S | C1I | C1V | C1Y | 0.5° | 0.0° |
| H1I | C1I | C1S | C1J | 179.8° | 180.0° |
| H1I | C1I | C1S | C1L | 0.7° | 0.0° |
| H1I | C1I | C1V | O1O | 0.3° | 0.3° |
| H1I | C1I | C1V | C1Y | 179.5° | 179.7° |
| C1W | C1J | C1S | H1J | 180.0° | 179.4° |
| C1W | C1J | C1S | C1L | 179.3° | 179.4° |
| C1J | C1W | O1P | C1Y | 179.2° | 179.4° |
| C1J | C1W | C1Y | O1Q | 179.5° | 179.7° |
| C1J | C1W | C1Y | C1V | 0.8° | 0.3° |
| C1J | C1S | C1L | H1L | 78.2° | 150.0° |
| C1J | C1S | C1L | H1LA | 161.8° | 30.0° |
| C1S | C1J | C1W | O1P | 179.7° | 180.0° |
| C1S | C1J | C1W | C1Y | 0.5° | 0.6° |
| H1J | C1J | C1S | C1L | 0.7° | 0.0° |
| H1J | C1J | C1W | O1P | 0.3° | 0.6° |
| H1J | C1J | C1W | C1Y | 179.5° | 180.0° |
| C1S | C1L | H1L | H1LA | 119.3° | 120.0° |
| O1O | C1V | C1Y | O1Q | 0.3° | 0.0° |
| O1O | C1V | C1Y | C1W | 179.4° | 180.0° |
| O1P | C1W | C1Y | O1Q | 0.3° | 0.3° |
| O1P | C1W | C1Y | C1V | 180.0° | 179.7° |
| O1Q | C1Y | C1V | C1W | 179.7° | 180.0° |
