4RB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1G | C1E | doub | 1.36Å | 1.38Å | Aromatic |
| C1G | C1S | sing | 1.40Å | 1.38Å | Aromatic |
| C1G | H1G | sing | 1.08Å | 1.08Å | |
| C1E | C1R | sing | 1.40Å | 1.40Å | Aromatic |
| C1E | H1E | sing | 1.08Å | 1.08Å | |
| C1R | C1Q | sing | 1.47Å | 1.54Å | |
| C1R | C1F | doub | 1.40Å | 1.39Å | Aromatic |
| C1Q | O1D | sing | 1.35Å | 1.26Å | |
| C1Q | O1B | doub | 1.22Å | 1.24Å | |
| C1F | C1H | sing | 1.36Å | 1.39Å | Aromatic |
| C1F | H1F | sing | 1.08Å | 1.08Å | |
| C1H | C1S | doub | 1.40Å | 1.42Å | Aromatic |
| C1H | H1H | sing | 1.08Å | 1.08Å | |
| C1S | C1U | sing | 1.47Å | 1.43Å | Aromatic |
| C1U | C1K | doub | 1.38Å | 1.34Å | Aromatic |
| C1U | N1X | sing | 1.37Å | 1.37Å | Aromatic |
| C1K | N1N | sing | 1.33Å | 1.36Å | Aromatic |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| N1N | C1V | doub | 1.33Å | 1.31Å | Aromatic |
| C1V | C1J | sing | 1.41Å | 1.38Å | Aromatic |
| C1V | N1X | sing | 1.37Å | 1.39Å | Aromatic |
| C1J | C1I | doub | 1.36Å | 1.37Å | Aromatic |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1I | C1T | sing | 1.41Å | 1.39Å | Aromatic |
| C1I | H1I | sing | 1.08Å | 1.08Å | |
| N1X | N1O | sing | 1.40Å | 1.27Å | Aromatic |
| N1O | C1T | doub | 1.31Å | 1.34Å | Aromatic |
| C1T | N1P | sing | 1.39Å | 1.32Å | |
| N1P | C1W | sing | 1.46Å | 1.43Å | |
| N1P | HN1P | sing | 0.97Å | 1.00Å | |
| C1W | C1L | sing | 1.53Å | 1.53Å | |
| C1W | C1M | sing | 1.53Å | 1.54Å | |
| C1W | H1W | sing | 1.09Å | 1.10Å | |
| C1L | C1A | sing | 1.53Å | 1.51Å | |
| C1L | H1L | sing | 1.09Å | 1.10Å | |
| C1L | H1LA | sing | 1.09Å | 1.10Å | |
| C1A | H1A | sing | 1.09Å | 1.10Å | |
| C1A | H1AA | sing | 1.09Å | 1.10Å | |
| C1A | H1AB | sing | 1.09Å | 1.10Å | |
| C1M | O1C | sing | 1.43Å | 1.46Å | |
| C1M | H1M | sing | 1.09Å | 1.10Å | |
| C1M | H1MA | sing | 1.09Å | 1.10Å | |
| O1C | HO1C | sing | 0.97Å | 0.95Å | |
| O1D | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1E | C1G | C1S | 121.8° | 120.0° |
| C1E | C1G | H1G | 119.1° | 120.0° |
| C1G | C1E | C1R | 120.8° | 120.0° |
| C1G | C1E | H1E | 119.6° | 120.0° |
| C1S | C1G | H1G | 119.1° | 120.0° |
| C1G | C1S | C1H | 117.4° | 120.0° |
| C1G | C1S | C1U | 117.8° | 120.0° |
| C1R | C1E | H1E | 119.6° | 120.0° |
| C1E | C1R | C1Q | 118.8° | 120.0° |
| C1E | C1R | C1F | 118.5° | 120.0° |
| C1Q | C1R | C1F | 122.6° | 120.0° |
| C1R | C1Q | O1D | 117.1° | 120.0° |
| C1R | C1Q | O1B | 116.8° | 120.0° |
| C1R | C1F | C1H | 120.5° | 120.0° |
| C1R | C1F | H1F | 119.7° | 120.0° |
| O1D | C1Q | O1B | 126.0° | 120.0° |
| C1Q | O1D | H18 | 109.5° | 117.0° |
| C1H | C1F | H1F | 119.8° | 120.0° |
| C1F | C1H | C1S | 120.9° | 120.0° |
| C1F | C1H | H1H | 119.5° | 120.0° |
| C1S | C1H | H1H | 119.6° | 120.0° |
| C1H | C1S | C1U | 124.8° | 120.0° |
| C1S | C1U | C1K | 129.9° | 126.6° |
| C1S | C1U | N1X | 123.2° | 126.7° |
| C1K | C1U | N1X | 106.9° | 106.6° |
| C1U | C1K | N1N | 110.2° | 108.2° |
| C1U | C1K | H1K | 124.9° | 125.9° |
| C1U | N1X | C1V | 106.0° | 107.1° |
| C1U | N1X | N1O | 131.9° | 132.7° |
| N1N | C1K | H1K | 124.9° | 125.9° |
| C1K | N1N | C1V | 106.9° | 109.5° |
| N1N | C1V | C1J | 130.7° | 132.2° |
| N1N | C1V | N1X | 109.9° | 108.5° |
| C1J | C1V | N1X | 119.3° | 119.2° |
| C1V | C1J | C1I | 118.0° | 119.3° |
| C1V | C1J | H1J | 121.0° | 120.4° |
| C1V | N1X | N1O | 122.1° | 120.2° |
| C1I | C1J | H1J | 121.0° | 120.3° |
| C1J | C1I | C1T | 118.8° | 120.1° |
| C1J | C1I | H1I | 120.6° | 120.0° |
| C1T | C1I | H1I | 120.6° | 119.9° |
| C1I | C1T | N1O | 121.0° | 120.6° |
| C1I | C1T | N1P | 116.0° | 119.7° |
| N1X | N1O | C1T | 120.8° | 120.6° |
| N1O | C1T | N1P | 123.0° | 119.7° |
| C1T | N1P | C1W | 125.5° | 120.0° |
| C1T | N1P | HN1P | 104.4° | 120.0° |
| C1W | N1P | HN1P | 104.4° | 120.0° |
| N1P | C1W | C1L | 102.8° | 109.5° |
| N1P | C1W | C1M | 111.5° | 109.5° |
| N1P | C1W | H1W | 114.6° | 109.5° |
| C1L | C1W | C1M | 114.9° | 109.4° |
| C1L | C1W | H1W | 111.1° | 109.5° |
| C1W | C1L | C1A | 113.3° | 109.5° |
| C1W | C1L | H1L | 108.2° | 109.5° |
| C1W | C1L | H1LA | 107.3° | 109.5° |
| C1M | C1W | H1W | 102.4° | 109.4° |
| C1W | C1M | O1C | 112.3° | 109.5° |
| C1W | C1M | H1M | 108.6° | 109.5° |
| C1W | C1M | H1MA | 107.9° | 109.5° |
| C1A | C1L | H1L | 108.2° | 109.5° |
| C1A | C1L | H1LA | 107.3° | 109.5° |
| C1L | C1A | H1A | 109.5° | 109.5° |
| C1L | C1A | H1AA | 109.5° | 109.4° |
| C1L | C1A | H1AB | 109.4° | 109.5° |
| H1L | C1L | H1LA | 112.5° | 109.4° |
| H1A | C1A | H1AA | 109.5° | 109.5° |
| H1A | C1A | H1AB | 109.4° | 109.5° |
| H1AA | C1A | H1AB | 109.5° | 109.5° |
| O1C | C1M | H1M | 108.5° | 109.5° |
| O1C | C1M | H1MA | 107.9° | 109.5° |
| C1M | O1C | HO1C | 109.5° | 114.0° |
| H1M | C1M | H1MA | 111.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1E | C1G | C1S | H1G | 180.0° | 179.7° |
| C1G | C1E | C1R | H1E | 180.0° | 180.0° |
| C1G | C1E | C1R | C1Q | 178.5° | 180.0° |
| C1G | C1E | C1R | C1F | 2.0° | 0.0° |
| C1E | C1G | C1S | C1H | 0.3° | 0.0° |
| C1E | C1G | C1S | C1U | 179.2° | 180.0° |
| C1S | C1G | C1E | C1R | 1.0° | 0.0° |
| C1S | C1G | C1E | H1E | 179.0° | 180.0° |
| C1G | C1S | C1H | C1F | 0.6° | 0.0° |
| C1G | C1S | C1H | C1U | 178.8° | 179.9° |
| C1G | C1S | C1H | H1H | 179.4° | 180.0° |
| C1G | C1S | C1U | C1K | 22.9° | 10.0° |
| C1G | C1S | C1U | N1X | 155.7° | 169.7° |
| H1G | C1G | C1E | C1R | 179.0° | 179.7° |
| H1G | C1G | C1E | H1E | 1.0° | 0.3° |
| H1G | C1G | C1S | C1H | 179.7° | 179.7° |
| H1G | C1G | C1S | C1U | 0.8° | 0.3° |
| C1E | C1R | C1Q | C1F | 176.4° | 180.0° |
| C1E | C1R | C1Q | O1D | 172.7° | 180.0° |
| C1E | C1R | C1Q | O1B | 3.4° | 0.0° |
| C1E | C1R | C1F | C1H | 2.2° | 0.0° |
| C1E | C1R | C1F | H1F | 177.8° | 180.0° |
| H1E | C1E | C1R | C1Q | 1.5° | 0.0° |
| H1E | C1E | C1R | C1F | 178.1° | 180.0° |
| C1R | C1Q | O1D | O1B | 175.6° | 180.0° |
| C1Q | C1R | C1F | C1H | 178.6° | 180.0° |
| C1Q | C1R | C1F | H1F | 1.4° | 0.1° |
| C1R | C1Q | O1D | H18 | 175.6° | 180.0° |
| C1F | C1R | C1Q | O1D | 3.7° | 0.0° |
| C1F | C1R | C1Q | O1B | 179.8° | 179.9° |
| C1R | C1F | C1H | H1F | 180.0° | 180.0° |
| C1R | C1F | C1H | C1S | 1.6° | 0.0° |
| C1R | C1F | C1H | H1H | 178.4° | 180.0° |
| O1B | C1Q | O1D | H18 | 0.0° | 0.0° |
| C1F | C1H | C1S | H1H | 180.0° | 180.0° |
| C1F | C1H | C1S | C1U | 179.4° | 180.0° |
| H1F | C1F | C1H | C1S | 178.4° | 180.0° |
| H1F | C1F | C1H | H1H | 1.6° | 0.0° |
| C1H | C1S | C1U | C1K | 155.9° | 170.1° |
| C1H | C1S | C1U | N1X | 25.5° | 10.2° |
| H1H | C1H | C1S | C1U | 0.6° | 0.0° |
| C1S | C1U | C1K | N1X | 178.8° | 179.8° |
| C1S | C1U | C1K | N1N | 179.6° | 180.0° |
| C1S | C1U | C1K | H1K | 0.4° | 0.0° |
| C1S | C1U | N1X | C1V | 178.9° | 179.8° |
| C1S | C1U | N1X | N1O | 1.1° | 0.1° |
| C1U | C1K | N1N | H1K | 180.0° | 180.0° |
| C1U | C1K | N1N | C1V | 1.3° | 0.0° |
| C1K | C1U | N1X | C1V | 0.1° | 0.4° |
| C1K | C1U | N1X | N1O | 177.8° | 179.7° |
| N1X | C1U | C1K | N1N | 0.9° | 0.2° |
| N1X | C1U | C1K | H1K | 179.2° | 179.8° |
| C1U | N1X | C1V | N1N | 0.8° | 0.4° |
| C1U | N1X | C1V | C1J | 179.9° | 179.8° |
| C1U | N1X | C1V | N1O | 178.1° | 179.9° |
| C1U | N1X | N1O | C1T | 178.9° | 179.1° |
| C1K | N1N | C1V | C1J | 179.7° | 180.0° |
| C1K | N1N | C1V | N1X | 1.3° | 0.3° |
| H1K | C1K | N1N | C1V | 178.7° | 180.0° |
| N1N | C1V | C1J | N1X | 178.9° | 179.7° |
| N1N | C1V | C1J | C1I | 179.3° | 180.0° |
| N1N | C1V | C1J | H1J | 0.7° | 0.0° |
| N1N | C1V | N1X | N1O | 178.9° | 179.7° |
| C1V | C1J | C1I | H1J | 180.0° | 180.0° |
| C1V | C1J | C1I | C1T | 1.7° | 0.0° |
| C1V | C1J | C1I | H1I | 178.3° | 180.0° |
| C1J | C1V | N1X | N1O | 2.0° | 0.1° |
| N1X | C1V | C1J | C1I | 0.4° | 0.3° |
| N1X | C1V | C1J | H1J | 179.6° | 179.7° |
| C1V | N1X | N1O | C1T | 1.3° | 0.8° |
| C1J | C1I | C1T | H1I | 180.0° | 180.0° |
| C1J | C1I | C1T | N1O | 2.4° | 0.7° |
| C1J | C1I | C1T | N1P | 178.3° | 180.0° |
| H1J | C1J | C1I | C1T | 178.3° | 180.0° |
| H1J | C1J | C1I | H1I | 1.7° | 0.0° |
| C1I | C1T | N1O | N1X | 0.9° | 1.1° |
| C1I | C1T | N1O | N1P | 179.3° | 179.3° |
| C1I | C1T | N1P | C1W | 163.6° | 175.9° |
| C1I | C1T | N1P | HN1P | 76.4° | 4.2° |
| H1I | C1I | C1T | N1O | 177.6° | 179.3° |
| H1I | C1I | C1T | N1P | 1.8° | 0.0° |
| N1X | N1O | C1T | N1P | 179.8° | 179.6° |
| N1O | C1T | N1P | C1W | 17.1° | 4.8° |
| N1O | C1T | N1P | HN1P | 102.9° | 175.1° |
| C1T | N1P | C1W | HN1P | 120.0° | 180.0° |
| C1T | N1P | C1W | C1L | 84.9° | 101.6° |
| C1T | N1P | C1W | C1M | 38.7° | 138.4° |
| C1T | N1P | C1W | H1W | 154.4° | 18.4° |
| N1P | C1W | C1L | C1M | 121.3° | 120.0° |
| N1P | C1W | C1L | H1W | 123.1° | 120.0° |
| N1P | C1W | C1M | H1W | 123.0° | 120.0° |
| N1P | C1W | C1L | C1A | 154.5° | 65.2° |
| N1P | C1W | C1L | H1L | 85.5° | 174.8° |
| N1P | C1W | C1L | H1LA | 36.2° | 54.8° |
| N1P | C1W | C1M | O1C | 72.6° | 65.0° |
| N1P | C1W | C1M | H1M | 47.4° | 174.9° |
| N1P | C1W | C1M | H1MA | 168.6° | 55.0° |
| HN1P | N1P | C1W | C1L | 35.1° | 78.4° |
| HN1P | N1P | C1W | C1M | 158.7° | 41.6° |
| HN1P | N1P | C1W | H1W | 85.6° | 161.6° |
| C1L | C1W | C1M | H1W | 120.6° | 120.0° |
| C1W | C1L | C1A | H1L | 120.0° | 120.0° |
| C1W | C1L | C1A | H1LA | 118.3° | 120.0° |
| C1W | C1L | H1L | H1LA | 118.4° | 120.0° |
| C1W | C1L | C1A | H1A | 68.6° | 175.4° |
| C1W | C1L | C1A | H1AA | 171.4° | 64.7° |
| C1W | C1L | C1A | H1AB | 51.3° | 55.3° |
| C1L | C1W | C1M | O1C | 171.0° | 55.0° |
| C1L | C1W | C1M | H1M | 69.0° | 65.1° |
| C1L | C1W | C1M | H1MA | 52.1° | 175.0° |
| C1M | C1W | C1L | C1A | 84.2° | 174.7° |
| C1M | C1W | C1L | H1L | 35.8° | 54.8° |
| C1M | C1W | C1L | H1LA | 157.5° | 65.2° |
| C1W | C1M | O1C | H1M | 120.0° | 120.1° |
| C1W | C1M | O1C | H1MA | 118.8° | 120.0° |
| C1W | C1M | H1M | H1MA | 118.8° | 120.0° |
| C1W | C1M | O1C | HO1C | 150.7° | 179.9° |
| H1W | C1W | C1L | C1A | 31.4° | 54.8° |
| H1W | C1W | C1L | H1L | 151.4° | 65.2° |
| H1W | C1W | C1L | H1LA | 86.9° | 174.8° |
| H1W | C1W | C1M | O1C | 50.4° | 175.0° |
| H1W | C1W | C1M | H1M | 170.4° | 54.9° |
| H1W | C1W | C1M | H1MA | 68.4° | 65.0° |
| C1A | C1L | H1L | H1LA | 118.4° | 120.0° |
| C1L | C1A | H1A | H1AA | 120.0° | 119.9° |
| C1L | C1A | H1A | H1AB | 120.0° | 120.1° |
| C1L | C1A | H1AA | H1AB | 120.0° | 120.0° |
| H1L | C1L | C1A | H1A | 51.4° | 55.4° |
| H1L | C1L | C1A | H1AA | 68.6° | 175.3° |
| H1L | C1L | C1A | H1AB | 171.3° | 64.7° |
| H1LA | C1L | C1A | H1A | 173.0° | 64.6° |
| H1LA | C1L | C1A | H1AA | 53.0° | 55.4° |
| H1LA | C1L | C1A | H1AB | 67.0° | 175.3° |
| H1A | C1A | H1AA | H1AB | 120.0° | 120.1° |
| O1C | C1M | H1M | H1MA | 118.9° | 120.0° |
| H1M | C1M | O1C | HO1C | 30.7° | 60.0° |
| H1MA | C1M | O1C | HO1C | 90.5° | 60.0° |
