IFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | C1Y | sing | 1.51Å | 1.55Å | |
| C1Y | C1Q | doub | 1.35Å | 1.33Å | Aromatic |
| C1Y | N1S | sing | 1.34Å | 1.34Å | Aromatic |
| C1Q | N2G | sing | 1.37Å | 1.35Å | Aromatic |
| N1S | C1L | doub | 1.31Å | 1.34Å | Aromatic |
| C1L | N2G | sing | 1.36Å | 1.34Å | Aromatic |
| N2G | C2C | sing | 1.40Å | 1.35Å | Aromatic |
| C2C | C1M | doub | 1.39Å | 1.40Å | Aromatic |
| C2C | C1P | sing | 1.39Å | 1.41Å | Aromatic |
| C1M | C2B | sing | 1.40Å | 1.38Å | Aromatic |
| C1P | C2D | doub | 1.38Å | 1.40Å | Aromatic |
| C2D | C2H | sing | 1.51Å | 1.53Å | |
| C2D | C1O | sing | 1.38Å | 1.41Å | Aromatic |
| C2H | F1F | sing | 1.40Å | 1.30Å | |
| C2H | F1G | sing | 1.40Å | 1.30Å | |
| C2H | F1E | sing | 1.40Å | 1.27Å | |
| C1O | C2B | doub | 1.40Å | 1.42Å | Aromatic |
| C2B | C1W | sing | 1.48Å | 1.53Å | |
| C1W | O1C | doub | 1.22Å | 1.22Å | |
| C1W | N1T | sing | 1.35Å | 1.36Å | |
| N1T | C2A | sing | 1.40Å | 1.37Å | |
| C2A | C1N | doub | 1.39Å | 1.40Å | Aromatic |
| C2A | C1K | sing | 1.39Å | 1.40Å | Aromatic |
| C1N | C2E | sing | 1.39Å | 1.44Å | Aromatic |
| C1K | C1J | doub | 1.38Å | 1.39Å | Aromatic |
| C1J | C1Z | sing | 1.38Å | 1.38Å | Aromatic |
| C1Z | C1B | sing | 1.51Å | 1.55Å | |
| C1Z | C2E | doub | 1.39Å | 1.41Å | Aromatic |
| C2E | N1U | sing | 1.40Å | 1.38Å | |
| N1U | C1X | sing | 1.35Å | 1.35Å | |
| C1X | O1D | doub | 1.22Å | 1.23Å | |
| C1X | C2F | sing | 1.47Å | 1.52Å | |
| C2F | C1I | doub | 1.37Å | 1.34Å | Aromatic |
| C2F | O1V | sing | 1.35Å | 1.34Å | Aromatic |
| C1I | C1H | sing | 1.41Å | 1.34Å | Aromatic |
| C1H | N1R | doub | 1.30Å | 1.34Å | Aromatic |
| N1R | O1V | sing | 1.21Å | 1.49Å | Aromatic |
| C1A | H1A | sing | 1.09Å | 1.10Å | |
| C1A | H1AA | sing | 1.09Å | 1.10Å | |
| C1A | H1AB | sing | 1.09Å | 1.10Å | |
| C1Q | H1Q | sing | 1.08Å | 1.08Å | |
| C1L | H1L | sing | 1.08Å | 1.08Å | |
| C1M | H1M | sing | 1.08Å | 1.08Å | |
| C1P | H1P | sing | 1.08Å | 1.08Å | |
| C1O | H1O | sing | 1.08Å | 1.08Å | |
| N1T | HN1T | sing | 0.97Å | 1.00Å | |
| C1N | H1N | sing | 1.08Å | 1.08Å | |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1B | H1B | sing | 1.09Å | 1.10Å | |
| C1B | H1BA | sing | 1.09Å | 1.10Å | |
| C1B | H1BB | sing | 1.09Å | 1.10Å | |
| N1U | HN1U | sing | 0.97Å | 1.00Å | |
| C1I | H1I | sing | 1.08Å | 1.08Å | |
| C1H | H1H | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | C1Y | C1Q | 126.0° | 125.9° |
| C1A | C1Y | N1S | 124.4° | 125.9° |
| C1Y | C1A | H1A | 109.5° | 109.4° |
| C1Y | C1A | H1AA | 109.4° | 109.5° |
| C1Y | C1A | H1AB | 109.5° | 109.4° |
| C1Q | C1Y | N1S | 109.6° | 108.2° |
| C1Y | C1Q | N2G | 106.8° | 106.8° |
| C1Y | C1Q | H1Q | 126.6° | 126.6° |
| C1Y | N1S | C1L | 107.4° | 109.3° |
| C1Q | N2G | C1L | 108.3° | 107.1° |
| C1Q | N2G | C2C | 126.5° | 126.4° |
| N2G | C1Q | H1Q | 126.6° | 126.6° |
| N1S | C1L | N2G | 107.9° | 108.6° |
| N1S | C1L | H1L | 126.1° | 125.7° |
| C1L | N2G | C2C | 125.1° | 126.5° |
| N2G | C1L | H1L | 126.0° | 125.7° |
| N2G | C2C | C1M | 117.3° | 120.0° |
| N2G | C2C | C1P | 121.4° | 120.0° |
| C1M | C2C | C1P | 121.3° | 120.0° |
| C2C | C1M | C2B | 119.6° | 119.8° |
| C2C | C1M | H1M | 120.2° | 120.1° |
| C2C | C1P | C2D | 119.3° | 120.2° |
| C2C | C1P | H1P | 120.4° | 119.9° |
| C1M | C2B | C1O | 120.1° | 119.8° |
| C1M | C2B | C1W | 122.1° | 120.1° |
| C2B | C1M | H1M | 120.2° | 120.1° |
| C1P | C2D | C2H | 119.1° | 119.8° |
| C1P | C2D | C1O | 119.6° | 120.2° |
| C2D | C1P | H1P | 120.3° | 119.9° |
| C2H | C2D | C1O | 121.2° | 119.9° |
| C2D | C2H | F1F | 112.1° | 109.5° |
| C2D | C2H | F1G | 110.4° | 109.5° |
| C2D | C2H | F1E | 114.8° | 109.5° |
| C2D | C1O | C2B | 120.0° | 120.0° |
| C2D | C1O | H1O | 120.0° | 120.0° |
| F1F | C2H | F1G | 106.7° | 109.4° |
| F1F | C2H | F1E | 98.6° | 109.5° |
| F1G | C2H | F1E | 113.5° | 109.5° |
| C1O | C2B | C1W | 117.7° | 120.2° |
| C2B | C1O | H1O | 120.0° | 120.0° |
| C2B | C1W | O1C | 117.3° | 120.0° |
| C2B | C1W | N1T | 117.4° | 120.0° |
| O1C | C1W | N1T | 125.3° | 120.0° |
| C1W | N1T | C2A | 124.6° | 120.0° |
| C1W | N1T | HN1T | 117.7° | 120.0° |
| N1T | C2A | C1N | 126.1° | 120.0° |
| N1T | C2A | C1K | 114.3° | 120.1° |
| C2A | N1T | HN1T | 117.7° | 120.0° |
| C1N | C2A | C1K | 119.1° | 119.9° |
| C2A | C1N | C2E | 120.2° | 119.8° |
| C2A | C1N | H1N | 119.9° | 120.1° |
| C2A | C1K | C1J | 120.8° | 120.1° |
| C2A | C1K | H1K | 119.6° | 119.9° |
| C1N | C2E | C1Z | 118.8° | 120.0° |
| C1N | C2E | N1U | 123.6° | 120.1° |
| C2E | C1N | H1N | 119.9° | 120.0° |
| C1K | C1J | C1Z | 120.9° | 120.2° |
| C1J | C1K | H1K | 119.6° | 120.0° |
| C1K | C1J | H1J | 119.5° | 120.0° |
| C1J | C1Z | C1B | 117.0° | 120.0° |
| C1J | C1Z | C2E | 120.1° | 120.0° |
| C1Z | C1J | H1J | 119.6° | 119.8° |
| C1B | C1Z | C2E | 122.8° | 120.0° |
| C1Z | C1B | H1B | 109.5° | 109.5° |
| C1Z | C1B | H1BA | 109.5° | 109.5° |
| C1Z | C1B | H1BB | 109.4° | 109.5° |
| C1Z | C2E | N1U | 117.6° | 120.0° |
| C2E | N1U | C1X | 120.9° | 119.9° |
| C2E | N1U | HN1U | 119.5° | 120.0° |
| N1U | C1X | O1D | 125.5° | 120.0° |
| N1U | C1X | C2F | 115.2° | 120.0° |
| C1X | N1U | HN1U | 119.5° | 120.0° |
| O1D | C1X | C2F | 119.3° | 120.0° |
| C1X | C2F | C1I | 125.4° | 126.9° |
| C1X | C2F | O1V | 122.0° | 127.0° |
| C1I | C2F | O1V | 112.5° | 106.1° |
| C2F | C1I | C1H | 108.9° | 103.9° |
| C2F | C1I | H1I | 125.6° | 128.1° |
| C2F | O1V | N1R | 102.2° | 111.5° |
| C1I | C1H | N1R | 108.6° | 106.6° |
| C1H | C1I | H1I | 125.6° | 128.1° |
| C1I | C1H | H1H | 125.7° | 126.7° |
| C1H | N1R | O1V | 107.7° | 111.9° |
| N1R | C1H | H1H | 125.7° | 126.7° |
| H1A | C1A | H1AA | 109.5° | 109.5° |
| H1A | C1A | H1AB | 109.4° | 109.5° |
| H1AA | C1A | H1AB | 109.5° | 109.5° |
| H1B | C1B | H1BA | 109.5° | 109.5° |
| H1B | C1B | H1BB | 109.5° | 109.4° |
| H1BA | C1B | H1BB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | C1Y | C1Q | N1S | 177.8° | 179.7° |
| C1A | C1Y | C1Q | N2G | 178.2° | 180.0° |
| C1A | C1Y | N1S | C1L | 178.8° | 180.0° |
| C1Y | C1A | H1A | H1AA | 120.0° | 120.0° |
| C1Y | C1A | H1A | H1AB | 120.0° | 120.0° |
| C1Y | C1A | H1AA | H1AB | 120.0° | 120.0° |
| C1A | C1Y | C1Q | H1Q | 1.8° | 0.0° |
| C1Y | C1Q | N2G | H1Q | 180.0° | 180.0° |
| C1Q | C1Y | N1S | C1L | 1.0° | 0.3° |
| C1Y | C1Q | N2G | C1L | 0.3° | 0.1° |
| C1Y | C1Q | N2G | C2C | 177.9° | 179.9° |
| C1Q | C1Y | C1A | H1A | 83.1° | 90.0° |
| C1Q | C1Y | C1A | H1AA | 156.9° | 150.0° |
| C1Q | C1Y | C1A | H1AB | 36.8° | 30.0° |
| N1S | C1Y | C1Q | N2G | 0.4° | 0.2° |
| C1Y | N1S | C1L | N2G | 1.2° | 0.2° |
| N1S | C1Y | C1A | H1A | 94.4° | 90.3° |
| N1S | C1Y | C1A | H1AA | 25.6° | 29.7° |
| N1S | C1Y | C1A | H1AB | 145.7° | 149.7° |
| N1S | C1Y | C1Q | H1Q | 179.6° | 179.7° |
| C1Y | N1S | C1L | H1L | 178.9° | 180.0° |
| C1Q | N2G | C1L | N1S | 0.9° | 0.1° |
| C1Q | N2G | C1L | C2C | 177.7° | 180.0° |
| C1Q | N2G | C2C | C1M | 39.4° | 0.0° |
| C1Q | N2G | C2C | C1P | 141.8° | 179.8° |
| C1Q | N2G | C1L | H1L | 179.1° | 179.8° |
| N1S | C1L | N2G | H1L | 180.0° | 179.8° |
| N1S | C1L | N2G | C2C | 178.6° | 179.9° |
| C1L | N2G | C2C | C1M | 137.8° | 179.9° |
| C1L | N2G | C2C | C1P | 40.9° | 0.2° |
| C1L | N2G | C1Q | H1Q | 179.7° | 179.9° |
| N2G | C2C | C1M | C1P | 178.7° | 179.7° |
| N2G | C2C | C1M | C2B | 179.6° | 180.0° |
| N2G | C2C | C1P | C2D | 179.1° | 179.9° |
| C2C | N2G | C1Q | H1Q | 2.0° | 0.1° |
| C2C | N2G | C1L | H1L | 1.4° | 0.1° |
| N2G | C2C | C1M | H1M | 0.4° | 0.0° |
| N2G | C2C | C1P | H1P | 0.9° | 0.0° |
| C2C | C1M | C2B | H1M | 180.0° | 180.0° |
| C1M | C2C | C1P | C2D | 0.4° | 0.2° |
| C2C | C1M | C2B | C1O | 2.6° | 0.0° |
| C2C | C1M | C2B | C1W | 178.8° | 180.0° |
| C1M | C2C | C1P | H1P | 179.6° | 179.7° |
| C1P | C2C | C1M | C2B | 1.6° | 0.2° |
| C2C | C1P | C2D | H1P | 180.0° | 180.0° |
| C2C | C1P | C2D | C2H | 177.3° | 180.0° |
| C2C | C1P | C2D | C1O | 0.3° | 0.1° |
| C1P | C2C | C1M | H1M | 178.3° | 179.7° |
| C1M | C2B | C1O | C2D | 2.4° | 0.3° |
| C1M | C2B | C1O | C1W | 176.4° | 180.0° |
| C1M | C2B | C1W | O1C | 150.5° | 0.0° |
| C1M | C2B | C1W | N1T | 29.4° | 180.0° |
| C1M | C2B | C1O | H1O | 177.6° | 180.0° |
| C1P | C2D | C2H | C1O | 177.5° | 180.0° |
| C1P | C2D | C2H | F1F | 67.3° | 90.0° |
| C1P | C2D | C2H | F1G | 173.9° | 150.0° |
| C1P | C2D | C2H | F1E | 44.1° | 30.0° |
| C1P | C2D | C1O | C2B | 1.2° | 0.3° |
| C1P | C2D | C1O | H1O | 178.8° | 180.0° |
| C2D | C2H | F1F | F1G | 121.0° | 120.0° |
| C2D | C2H | F1F | F1E | 121.3° | 120.1° |
| C2D | C2H | F1G | F1E | 130.6° | 120.0° |
| C2H | C2D | C1O | C2B | 176.3° | 179.7° |
| C2H | C2D | C1P | H1P | 2.7° | 0.0° |
| C2H | C2D | C1O | H1O | 3.7° | 0.0° |
| C1O | C2D | C2H | F1F | 110.2° | 89.9° |
| C1O | C2D | C2H | F1G | 8.6° | 30.0° |
| C1O | C2D | C2H | F1E | 138.4° | 150.0° |
| C2D | C1O | C2B | H1O | 180.0° | 179.7° |
| C2D | C1O | C2B | C1W | 178.8° | 179.7° |
| C1O | C2D | C1P | H1P | 179.7° | 180.0° |
| F1F | C2H | F1G | F1E | 107.4° | 120.0° |
| C1O | C2B | C1W | O1C | 33.2° | 180.0° |
| C1O | C2B | C1W | N1T | 146.9° | 0.0° |
| C1O | C2B | C1M | H1M | 177.4° | 180.0° |
| C2B | C1W | O1C | N1T | 179.9° | 179.9° |
| C2B | C1W | N1T | C2A | 171.9° | 174.2° |
| C1W | C2B | C1M | H1M | 1.1° | 0.0° |
| C1W | C2B | C1O | H1O | 1.2° | 0.0° |
| C2B | C1W | N1T | HN1T | 8.1° | 5.9° |
| O1C | C1W | N1T | C2A | 8.2° | 5.8° |
| O1C | C1W | N1T | HN1T | 171.8° | 174.2° |
| C1W | N1T | C2A | HN1T | 180.0° | 180.0° |
| C1W | N1T | C2A | C1N | 4.6° | 154.0° |
| C1W | N1T | C2A | C1K | 167.5° | 26.3° |
| N1T | C2A | C1N | C1K | 171.7° | 179.7° |
| N1T | C2A | C1N | C2E | 175.9° | 180.0° |
| N1T | C2A | C1K | C1J | 175.6° | 180.0° |
| N1T | C2A | C1N | H1N | 4.0° | 0.1° |
| N1T | C2A | C1K | H1K | 4.4° | 0.0° |
| C2A | C1N | C2E | H1N | 180.0° | 179.9° |
| C1N | C2A | C1K | C1J | 3.0° | 0.3° |
| C2A | C1N | C2E | C1Z | 2.0° | 0.1° |
| C2A | C1N | C2E | N1U | 179.3° | 179.9° |
| C1N | C2A | N1T | HN1T | 175.4° | 25.9° |
| C1N | C2A | C1K | H1K | 177.0° | 179.7° |
| C1K | C2A | C1N | C2E | 4.2° | 0.3° |
| C2A | C1K | C1J | H1K | 180.0° | 180.0° |
| C2A | C1K | C1J | C1Z | 0.6° | 0.0° |
| C1K | C2A | N1T | HN1T | 12.5° | 153.7° |
| C1K | C2A | C1N | H1N | 175.7° | 179.8° |
| C2A | C1K | C1J | H1J | 179.4° | 180.0° |
| C1N | C2E | C1Z | C1J | 1.6° | 0.2° |
| C1N | C2E | C1Z | C1B | 176.8° | 180.0° |
| C1N | C2E | C1Z | N1U | 178.8° | 180.0° |
| C1N | C2E | N1U | C1X | 95.8° | 34.8° |
| C1N | C2E | N1U | HN1U | 84.1° | 145.2° |
| C1K | C1J | C1Z | H1J | 180.0° | 180.0° |
| C1K | C1J | C1Z | C1B | 178.4° | 180.0° |
| C1K | C1J | C1Z | C2E | 2.9° | 0.2° |
| C1J | C1Z | C1B | C2E | 175.4° | 179.8° |
| C1J | C1Z | C2E | N1U | 177.2° | 179.8° |
| C1Z | C1J | C1K | H1K | 179.4° | 180.0° |
| C1J | C1Z | C1B | H1B | 50.0° | 89.9° |
| C1J | C1Z | C1B | H1BA | 70.0° | 150.0° |
| C1J | C1Z | C1B | H1BB | 170.0° | 30.0° |
| C1B | C1Z | C2E | N1U | 2.0° | 0.0° |
| C1B | C1Z | C1J | H1J | 1.6° | 0.0° |
| C1Z | C1B | H1B | H1BA | 120.0° | 120.0° |
| C1Z | C1B | H1B | H1BB | 120.0° | 120.0° |
| C1Z | C1B | H1BA | H1BB | 120.0° | 120.0° |
| C1Z | C2E | N1U | C1X | 85.4° | 145.2° |
| C1Z | C2E | C1N | H1N | 178.0° | 180.0° |
| C2E | C1Z | C1J | H1J | 177.1° | 179.8° |
| C2E | C1Z | C1B | H1B | 134.6° | 90.3° |
| C2E | C1Z | C1B | H1BA | 105.4° | 29.8° |
| C2E | C1Z | C1B | H1BB | 14.6° | 149.8° |
| C1Z | C2E | N1U | HN1U | 94.6° | 34.7° |
| C2E | N1U | C1X | HN1U | 180.0° | 179.9° |
| C2E | N1U | C1X | O1D | 0.0° | 4.7° |
| C2E | N1U | C1X | C2F | 178.5° | 175.3° |
| N1U | C2E | C1N | H1N | 0.8° | 0.0° |
| N1U | C1X | O1D | C2F | 178.4° | 180.0° |
| N1U | C1X | C2F | C1I | 180.0° | 180.0° |
| N1U | C1X | C2F | O1V | 2.2° | 0.4° |
| O1D | C1X | C2F | C1I | 1.4° | 0.0° |
| O1D | C1X | C2F | O1V | 176.4° | 179.7° |
| O1D | C1X | N1U | HN1U | 180.0° | 175.4° |
| C1X | C2F | C1I | O1V | 178.0° | 179.7° |
| C1X | C2F | C1I | C1H | 179.8° | 179.9° |
| C1X | C2F | O1V | N1R | 178.9° | 179.8° |
| C2F | C1X | N1U | HN1U | 1.5° | 4.6° |
| C1X | C2F | C1I | H1I | 0.2° | 0.0° |
| C2F | C1I | C1H | H1I | 180.0° | 179.9° |
| C2F | C1I | C1H | N1R | 2.1° | 0.1° |
| C1I | C2F | O1V | N1R | 0.8° | 0.5° |
| C2F | C1I | C1H | H1H | 177.9° | 180.0° |
| O1V | C2F | C1I | C1H | 1.8° | 0.2° |
| C2F | O1V | N1R | C1H | 0.5° | 0.5° |
| O1V | C2F | C1I | H1I | 178.2° | 179.7° |
| C1I | C1H | N1R | H1H | 180.0° | 179.9° |
| C1I | C1H | N1R | O1V | 1.6° | 0.3° |
| N1R | C1H | C1I | H1I | 177.9° | 180.0° |
| O1V | N1R | C1H | H1H | 178.4° | 179.7° |
| H1A | C1A | H1AA | H1AB | 120.0° | 120.1° |
| H1K | C1K | C1J | H1J | 0.6° | 0.0° |
| H1B | C1B | H1BA | H1BB | 120.0° | 120.0° |
| H1I | C1I | C1H | H1H | 2.1° | 0.1° |
