5CP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N1G | sing | 1.39Å | 1.38Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N1X | sing | 1.39Å | 1.34Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1U | C1W | sing | 1.53Å | 1.54Å | |
| C1U | C1T | sing | 1.53Å | 1.52Å | |
| C1W | C1T | sing | 1.53Å | 1.52Å | |
| C1T | C1R | sing | 1.51Å | 1.52Å | |
| C1R | C1S | doub | 1.35Å | 1.33Å | Aromatic |
| C1R | N1Q | sing | 1.35Å | 1.34Å | Aromatic |
| C1S | C1H | sing | 1.40Å | 1.35Å | Aromatic |
| N1Q | N1P | sing | 1.40Å | 1.25Å | Aromatic |
| N1P | C1H | doub | 1.31Å | 1.34Å | Aromatic |
| C1H | N1G | sing | 1.40Å | 1.36Å | |
| N1X | C1Y | sing | 1.46Å | 1.49Å | |
| C2 | N1I | sing | 1.38Å | 1.35Å | |
| N1I | C1J | sing | 1.40Å | 1.36Å | |
| C1J | C1O | doub | 1.39Å | 1.41Å | Aromatic |
| C1J | C1K | sing | 1.39Å | 1.40Å | Aromatic |
| C1O | C1N | sing | 1.38Å | 1.40Å | Aromatic |
| C1N | C1M | doub | 1.38Å | 1.39Å | Aromatic |
| C1K | C1L | doub | 1.38Å | 1.40Å | Aromatic |
| C1L | C1M | sing | 1.38Å | 1.40Å | Aromatic |
| C1M | C1V | sing | 1.51Å | 1.51Å | |
| C1V | C1Z | sing | 1.47Å | 1.47Å | |
| C1Z | N1A | trip | 1.14Å | 1.14Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1U | H1U | sing | 1.09Å | 1.10Å | |
| C1U | H1UA | sing | 1.09Å | 1.10Å | |
| C1W | H1W | sing | 1.09Å | 1.10Å | |
| C1W | H1WA | sing | 1.09Å | 1.10Å | |
| C1T | H1T | sing | 1.09Å | 1.10Å | |
| C1S | H1S | sing | 1.08Å | 1.08Å | |
| N1Q | HN1Q | sing | 0.97Å | 1.00Å | |
| N1G | HN1G | sing | 0.97Å | 1.00Å | |
| N1X | HN1X | sing | 0.97Å | 1.00Å | |
| C1Y | H1Y | sing | 1.09Å | 1.10Å | |
| C1Y | H1YA | sing | 1.09Å | 1.10Å | |
| C1Y | H1YB | sing | 1.09Å | 1.10Å | |
| N1I | HN1I | sing | 0.97Å | 1.00Å | |
| C1O | H1O | sing | 1.08Å | 1.08Å | |
| C1N | H1N | sing | 1.08Å | 1.08Å | |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| C1L | H1L | sing | 1.08Å | 1.08Å | |
| C1V | H1V | sing | 1.09Å | 1.10Å | |
| C1V | H1VA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 116.6° | 119.1° |
| C5 | C4 | N1G | 119.1° | 120.5° |
| C4 | C5 | C6 | 120.4° | 118.4° |
| C4 | C5 | H5 | 119.8° | 120.8° |
| N3 | C4 | N1G | 124.3° | 120.4° |
| C4 | N3 | C2 | 123.6° | 120.8° |
| C4 | N1G | C1H | 125.6° | 120.0° |
| C4 | N1G | HN1G | 117.2° | 120.0° |
| C5 | C6 | N1 | 119.3° | 119.1° |
| C5 | C6 | N1X | 119.9° | 120.4° |
| C6 | C5 | H5 | 119.8° | 120.8° |
| N1 | C6 | N1X | 120.8° | 120.4° |
| C6 | N1 | C2 | 120.6° | 120.8° |
| C6 | N1X | C1Y | 122.6° | 120.0° |
| C6 | N1X | HN1X | 105.3° | 120.0° |
| N1 | C2 | N3 | 119.4° | 121.8° |
| N1 | C2 | N1I | 119.8° | 119.1° |
| N3 | C2 | N1I | 120.8° | 119.1° |
| C1W | C1U | C1T | 59.7° | 60.0° |
| C1U | C1W | C1T | 59.5° | 60.0° |
| C1W | C1U | H1U | 131.1° | 117.5° |
| C1W | C1U | H1UA | 136.2° | 117.5° |
| C1U | C1W | H1W | 131.2° | 117.5° |
| C1U | C1W | H1WA | 136.2° | 117.5° |
| C1U | C1T | C1W | 60.8° | 60.0° |
| C1U | C1T | C1R | 113.5° | 117.5° |
| C1T | C1U | H1U | 131.1° | 117.5° |
| C1T | C1U | H1UA | 136.1° | 117.5° |
| C1U | C1T | H1T | 136.6° | 117.6° |
| C1W | C1T | C1R | 117.7° | 117.5° |
| C1T | C1W | H1W | 131.2° | 117.5° |
| C1T | C1W | H1WA | 136.3° | 117.5° |
| C1W | C1T | H1T | 133.0° | 117.5° |
| C1T | C1R | C1S | 125.1° | 126.0° |
| C1T | C1R | N1Q | 124.2° | 126.1° |
| C1R | C1T | H1T | 95.2° | 115.6° |
| C1S | C1R | N1Q | 110.7° | 107.8° |
| C1R | C1S | C1H | 104.1° | 107.8° |
| C1R | C1S | H1S | 127.9° | 126.1° |
| C1R | N1Q | N1P | 106.5° | 108.1° |
| C1R | N1Q | HN1Q | 126.8° | 126.0° |
| C1S | C1H | N1P | 107.1° | 108.1° |
| C1S | C1H | N1G | 126.5° | 125.9° |
| C1H | C1S | H1S | 128.0° | 126.1° |
| N1Q | N1P | C1H | 111.5° | 108.2° |
| N1P | N1Q | HN1Q | 126.8° | 125.9° |
| N1P | C1H | N1G | 126.0° | 126.0° |
| C1H | N1G | HN1G | 117.2° | 120.0° |
| C1Y | N1X | HN1X | 105.3° | 120.0° |
| N1X | C1Y | H1Y | 109.5° | 109.5° |
| N1X | C1Y | H1YA | 109.5° | 109.5° |
| N1X | C1Y | H1YB | 109.5° | 109.5° |
| C2 | N1I | C1J | 126.8° | 120.0° |
| C2 | N1I | HN1I | 116.6° | 120.1° |
| N1I | C1J | C1O | 122.2° | 120.1° |
| N1I | C1J | C1K | 119.4° | 120.1° |
| C1J | N1I | HN1I | 116.6° | 119.9° |
| C1O | C1J | C1K | 118.4° | 119.8° |
| C1J | C1O | C1N | 122.4° | 119.9° |
| C1J | C1O | H1O | 118.8° | 120.0° |
| C1J | C1K | C1L | 119.5° | 119.9° |
| C1J | C1K | H1K | 120.3° | 120.0° |
| C1O | C1N | C1M | 118.5° | 120.0° |
| C1N | C1O | H1O | 118.8° | 120.0° |
| C1O | C1N | H1N | 120.8° | 120.0° |
| C1N | C1M | C1L | 120.0° | 120.2° |
| C1N | C1M | C1V | 119.8° | 119.9° |
| C1M | C1N | H1N | 120.8° | 120.0° |
| C1K | C1L | C1M | 121.3° | 120.1° |
| C1L | C1K | H1K | 120.2° | 120.1° |
| C1K | C1L | H1L | 119.4° | 119.9° |
| C1L | C1M | C1V | 120.3° | 119.9° |
| C1M | C1L | H1L | 119.3° | 120.0° |
| C1M | C1V | C1Z | 111.1° | 109.5° |
| C1M | C1V | H1V | 108.9° | 109.5° |
| C1M | C1V | H1VA | 108.6° | 109.4° |
| C1V | C1Z | N1A | 177.2° | 180.0° |
| C1Z | C1V | H1V | 108.9° | 109.5° |
| C1Z | C1V | H1VA | 108.6° | 109.5° |
| H1U | C1U | H1UA | 74.5° | 115.5° |
| H1W | C1W | H1WA | 74.4° | 115.6° |
| H1Y | C1Y | H1YA | 109.5° | 109.4° |
| H1Y | C1Y | H1YB | 109.4° | 109.4° |
| H1YA | C1Y | H1YB | 109.5° | 109.4° |
| H1V | C1V | H1VA | 110.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | N1G | 179.7° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 1.1° | 0.0° |
| C4 | C5 | C6 | N1X | 179.8° | 180.0° |
| C5 | C4 | N3 | C2 | 1.9° | 0.0° |
| C5 | C4 | N1G | C1H | 157.7° | 175.0° |
| C5 | C4 | N1G | HN1G | 22.3° | 4.9° |
| N3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | N3 | C2 | N1 | 1.7° | 0.0° |
| N3 | C4 | N1G | C1H | 22.0° | 5.2° |
| C4 | N3 | C2 | N1I | 177.4° | 180.0° |
| N3 | C4 | C5 | H5 | 179.5° | 179.9° |
| N3 | C4 | N1G | HN1G | 158.0° | 174.8° |
| N1G | C4 | C5 | C6 | 179.2° | 179.7° |
| N1G | C4 | N3 | C2 | 177.8° | 179.7° |
| C4 | N1G | C1H | C1S | 37.5° | 6.7° |
| C4 | N1G | C1H | N1P | 150.8° | 173.1° |
| C4 | N1G | C1H | HN1G | 180.0° | 180.0° |
| N1G | C4 | C5 | H5 | 0.8° | 0.3° |
| C5 | C6 | N1 | N1X | 178.7° | 180.0° |
| C5 | C6 | N1 | C2 | 1.4° | 0.0° |
| C5 | C6 | N1X | C1Y | 14.5° | 0.0° |
| C5 | C6 | N1X | HN1X | 105.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | N1X | C1Y | 166.8° | 179.9° |
| C6 | N1 | C2 | N1I | 179.1° | 180.0° |
| N1 | C6 | C5 | H5 | 178.9° | 179.9° |
| N1 | C6 | N1X | HN1X | 73.2° | 0.0° |
| N1X | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | N1X | C1Y | HN1X | 120.0° | 180.0° |
| N1X | C6 | C5 | H5 | 0.2° | 0.1° |
| C6 | N1X | C1Y | H1Y | 63.7° | 60.0° |
| C6 | N1X | C1Y | H1YA | 56.3° | 60.0° |
| C6 | N1X | C1Y | H1YB | 176.3° | 180.0° |
| N1 | C2 | N3 | N1I | 179.1° | 180.0° |
| N1 | C2 | N1I | C1J | 163.9° | 5.7° |
| N1 | C2 | N1I | HN1I | 16.0° | 174.4° |
| N3 | C2 | N1I | C1J | 17.0° | 174.3° |
| N3 | C2 | N1I | HN1I | 163.0° | 5.7° |
| C1W | C1U | C1T | H1U | 120.0° | 107.5° |
| C1W | C1U | C1T | H1UA | 126.7° | 107.5° |
| C1U | C1W | C1T | H1W | 120.0° | 107.5° |
| C1U | C1W | C1T | H1WA | 126.6° | 107.6° |
| C1W | C1U | C1T | C1R | 109.8° | 107.5° |
| C1W | C1U | H1U | H1UA | 138.7° | 145.7° |
| C1U | C1W | H1W | H1WA | 138.7° | 145.8° |
| C1W | C1U | C1T | H1T | 123.1° | 107.5° |
| C1U | C1T | C1R | H1T | 146.6° | 145.7° |
| C1U | C1T | C1R | C1S | 21.6° | 145.0° |
| C1U | C1T | C1R | N1Q | 156.5° | 34.6° |
| C1T | C1U | H1U | H1UA | 138.7° | 145.7° |
| C1W | C1T | C1R | H1T | 145.3° | 145.7° |
| C1W | C1T | C1R | C1S | 46.6° | 146.4° |
| C1W | C1T | C1R | N1Q | 135.4° | 34.0° |
| C1T | C1W | H1W | H1WA | 138.8° | 145.6° |
| C1T | C1R | C1S | N1Q | 178.2° | 179.7° |
| C1T | C1R | C1S | C1H | 176.8° | 180.0° |
| C1T | C1R | N1Q | N1P | 178.9° | 180.0° |
| C1R | C1T | C1U | H1U | 130.2° | 145.0° |
| C1R | C1T | C1U | H1UA | 16.9° | 0.0° |
| C1R | C1T | C1W | H1W | 17.2° | 0.0° |
| C1R | C1T | C1W | H1WA | 130.6° | 145.0° |
| C1T | C1R | C1S | H1S | 3.2° | 0.1° |
| C1T | C1R | N1Q | HN1Q | 1.1° | 0.1° |
| C1R | C1S | C1H | H1S | 180.0° | 179.9° |
| C1S | C1R | N1Q | N1P | 0.6° | 0.3° |
| C1R | C1S | C1H | N1P | 2.8° | 0.2° |
| C1R | C1S | C1H | N1G | 175.8° | 180.0° |
| C1S | C1R | C1T | H1T | 168.2° | 0.7° |
| C1S | C1R | N1Q | HN1Q | 179.4° | 179.8° |
| N1Q | C1R | C1S | C1H | 1.4° | 0.3° |
| C1R | N1Q | N1P | HN1Q | 180.0° | 180.0° |
| C1R | N1Q | N1P | C1H | 2.5° | 0.2° |
| N1Q | C1R | C1T | H1T | 9.8° | 179.6° |
| N1Q | C1R | C1S | H1S | 178.6° | 179.8° |
| C1S | C1H | N1P | N1Q | 3.5° | 0.0° |
| C1S | C1H | N1P | N1G | 173.0° | 179.8° |
| C1S | C1H | N1G | HN1G | 142.4° | 173.3° |
| N1Q | N1P | C1H | N1G | 176.5° | 179.8° |
| N1P | C1H | C1S | H1S | 177.2° | 179.9° |
| C1H | N1P | N1Q | HN1Q | 177.5° | 179.9° |
| N1P | C1H | N1G | HN1G | 29.3° | 6.9° |
| N1G | C1H | C1S | H1S | 4.2° | 0.1° |
| N1X | C1Y | H1Y | H1YA | 120.0° | 120.0° |
| N1X | C1Y | H1Y | H1YB | 120.0° | 120.1° |
| N1X | C1Y | H1YA | H1YB | 120.0° | 120.1° |
| C2 | N1I | C1J | HN1I | 180.0° | 179.9° |
| C2 | N1I | C1J | C1O | 50.5° | 142.6° |
| C2 | N1I | C1J | C1K | 131.5° | 37.6° |
| N1I | C1J | C1O | C1K | 178.0° | 179.8° |
| N1I | C1J | C1O | C1N | 177.8° | 180.0° |
| N1I | C1J | C1K | C1L | 178.7° | 180.0° |
| N1I | C1J | C1O | H1O | 2.2° | 0.0° |
| N1I | C1J | C1K | H1K | 1.3° | 0.1° |
| C1J | C1O | C1N | H1O | 180.0° | 179.9° |
| C1J | C1O | C1N | C1M | 0.2° | 0.1° |
| C1O | C1J | C1K | C1L | 0.7° | 0.2° |
| C1O | C1J | N1I | HN1I | 129.5° | 37.5° |
| C1J | C1O | C1N | H1N | 179.8° | 180.0° |
| C1O | C1J | C1K | H1K | 179.3° | 179.7° |
| C1K | C1J | C1O | C1N | 0.3° | 0.2° |
| C1J | C1K | C1L | H1K | 180.0° | 179.9° |
| C1J | C1K | C1L | C1M | 1.7° | 0.1° |
| C1K | C1J | N1I | HN1I | 48.5° | 142.3° |
| C1K | C1J | C1O | H1O | 179.7° | 179.8° |
| C1J | C1K | C1L | H1L | 178.3° | 179.9° |
| C1O | C1N | C1M | H1N | 180.0° | 179.9° |
| C1O | C1N | C1M | C1L | 0.9° | 0.3° |
| C1O | C1N | C1M | C1V | 179.7° | 180.0° |
| C1N | C1M | C1L | C1K | 1.8° | 0.3° |
| C1N | C1M | C1L | C1V | 178.8° | 179.7° |
| C1N | C1M | C1V | C1Z | 108.5° | 89.9° |
| C1M | C1N | C1O | H1O | 179.9° | 180.0° |
| C1N | C1M | C1L | H1L | 178.2° | 179.7° |
| C1N | C1M | C1V | H1V | 11.5° | 150.0° |
| C1N | C1M | C1V | H1VA | 132.2° | 30.0° |
| C1K | C1L | C1M | H1L | 180.0° | 180.0° |
| C1K | C1L | C1M | C1V | 179.4° | 180.0° |
| C1L | C1M | C1V | C1Z | 70.3° | 89.8° |
| C1L | C1M | C1N | H1N | 179.1° | 179.8° |
| C1M | C1L | C1K | H1K | 178.3° | 179.9° |
| C1L | C1M | C1V | H1V | 169.7° | 30.3° |
| C1L | C1M | C1V | H1VA | 49.0° | 150.3° |
| C1M | C1V | C1Z | H1V | 120.0° | 120.1° |
| C1M | C1V | C1Z | H1VA | 119.3° | 119.9° |
| C1M | C1V | C1Z | N1A | 165.1° | 147.1° |
| C1V | C1M | C1N | H1N | 0.4° | 0.1° |
| C1V | C1M | C1L | H1L | 0.6° | 0.0° |
| C1M | C1V | H1V | H1VA | 119.4° | 120.0° |
| C1Z | C1V | H1V | H1VA | 119.3° | 120.0° |
| N1A | C1Z | C1V | H1V | 45.1° | 27.0° |
| N1A | C1Z | C1V | H1VA | 75.6° | 93.0° |
| H1U | C1U | C1W | H1W | 120.0° | 145.1° |
| H1U | C1U | C1W | H1WA | 6.6° | 0.0° |
| H1U | C1U | C1T | H1T | 3.1° | 0.0° |
| H1UA | C1U | C1W | H1W | 6.7° | 0.1° |
| H1UA | C1U | C1W | H1WA | 106.7° | 145.0° |
| H1UA | C1U | C1T | H1T | 110.2° | 145.0° |
| H1W | C1W | C1T | H1T | 111.9° | 145.0° |
| H1WA | C1W | C1T | H1T | 1.5° | 0.0° |
| HN1X | N1X | C1Y | H1Y | 176.3° | 120.0° |
| HN1X | N1X | C1Y | H1YA | 63.7° | 120.0° |
| HN1X | N1X | C1Y | H1YB | 56.3° | 0.0° |
| H1Y | C1Y | H1YA | H1YB | 120.0° | 119.9° |
| H1O | C1O | C1N | H1N | 0.2° | 0.1° |
| H1K | C1K | C1L | H1L | 1.7° | 0.1° |
