38R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | N1G | sing | 1.39Å | 1.44Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1U | C1T | sing | 1.54Å | 1.48Å | |
| C1U | C01 | sing | 1.54Å | 1.47Å | |
| C1T | C1R | sing | 1.51Å | 1.50Å | |
| C1T | C03 | sing | 1.54Å | 1.49Å | |
| C1R | C1S | sing | 1.40Å | 1.39Å | Aromatic |
| C1R | N1Q | doub | 1.31Å | 1.33Å | Aromatic |
| C1S | C1H | doub | 1.36Å | 1.39Å | Aromatic |
| N1Q | N1P | sing | 1.40Å | 1.38Å | Aromatic |
| N1P | C1H | sing | 1.36Å | 1.35Å | Aromatic |
| C1H | N1G | sing | 1.39Å | 1.45Å | |
| C1Y | C01 | sing | 1.55Å | 1.49Å | |
| C1Y | C03 | sing | 1.55Å | 1.51Å | |
| C2 | N1I | sing | 1.39Å | 1.43Å | |
| N1I | C1J | sing | 1.40Å | 1.42Å | |
| C1J | C1O | doub | 1.39Å | 1.39Å | Aromatic |
| C1J | C1K | sing | 1.39Å | 1.40Å | Aromatic |
| C1O | C1N | sing | 1.38Å | 1.39Å | Aromatic |
| C1N | C1M | doub | 1.38Å | 1.40Å | Aromatic |
| C1K | C1L | doub | 1.38Å | 1.38Å | Aromatic |
| C1L | C1M | sing | 1.38Å | 1.41Å | Aromatic |
| C1M | C1V | sing | 1.51Å | 1.48Å | |
| C1V | C1Z | sing | 1.47Å | 1.46Å | |
| C1Z | N1A | trip | 1.14Å | 1.13Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1G | H1G | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1U | H1U1 | sing | 1.09Å | 1.10Å | |
| C1U | H1U2 | sing | 1.09Å | 1.10Å | |
| C1T | H1T | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C1S | H1S | sing | 1.08Å | 1.08Å | |
| N1P | H1P | sing | 0.97Å | 1.00Å | |
| C1Y | H1Y1 | sing | 1.09Å | 1.10Å | |
| C1Y | H1Y2 | sing | 1.09Å | 1.10Å | |
| N1I | H1I | sing | 0.97Å | 1.00Å | |
| C1O | H1O | sing | 1.08Å | 1.08Å | |
| C1K | H1K | sing | 1.08Å | 1.08Å | |
| C1N | H1N | sing | 1.08Å | 1.08Å | |
| C1L | H1L | sing | 1.08Å | 1.08Å | |
| C1V | H1V1 | sing | 1.09Å | 1.10Å | |
| C1V | H1V2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 118.5° | 119.0° |
| C5 | C4 | N1G | 118.0° | 120.5° |
| C4 | C5 | C6 | 119.7° | 118.5° |
| C4 | C5 | H5 | 120.2° | 120.7° |
| N3 | C4 | N1G | 123.4° | 120.5° |
| C4 | N3 | C2 | 120.4° | 120.6° |
| C4 | N1G | C1H | 125.3° | 120.0° |
| C4 | N1G | H1G | 117.4° | 120.0° |
| C5 | C6 | N1 | 119.4° | 119.3° |
| C6 | C5 | H5 | 120.1° | 120.8° |
| C5 | C6 | H6 | 120.3° | 120.3° |
| C6 | N1 | C2 | 121.1° | 120.9° |
| N1 | C6 | H6 | 120.3° | 120.4° |
| N1 | C2 | N3 | 120.9° | 121.7° |
| N1 | C2 | N1I | 115.2° | 119.2° |
| N3 | C2 | N1I | 123.8° | 119.1° |
| C1T | C1U | C01 | 107.8° | 106.6° |
| C1U | C1T | C1R | 121.8° | 110.0° |
| C1U | C1T | C03 | 105.4° | 106.6° |
| C1T | C1U | H1U1 | 109.9° | 110.0° |
| C1T | C1U | H1U2 | 109.9° | 110.1° |
| C1U | C1T | H1T | 98.4° | 110.0° |
| C1U | C01 | C1Y | 107.8° | 104.2° |
| C01 | C1U | H1U1 | 109.9° | 110.0° |
| C01 | C1U | H1U2 | 109.9° | 110.0° |
| C1U | C01 | H011 | 109.9° | 110.5° |
| C1U | C01 | H012 | 109.9° | 110.5° |
| C1R | C1T | C03 | 126.5° | 110.1° |
| C1T | C1R | C1S | 126.4° | 125.8° |
| C1T | C1R | N1Q | 126.7° | 125.8° |
| C1R | C1T | H1T | 98.2° | 110.0° |
| C1T | C03 | C1Y | 108.4° | 104.2° |
| C03 | C1T | H1T | 98.3° | 110.1° |
| C1T | C03 | H031 | 109.7° | 110.4° |
| C1T | C03 | H032 | 109.7° | 110.5° |
| C1S | C1R | N1Q | 106.7° | 108.5° |
| C1R | C1S | C1H | 108.7° | 107.8° |
| C1R | C1S | H1S | 125.7° | 126.1° |
| C1R | N1Q | N1P | 109.9° | 108.4° |
| C1S | C1H | N1P | 106.0° | 107.5° |
| C1S | C1H | N1G | 128.2° | 126.3° |
| C1H | C1S | H1S | 125.6° | 126.1° |
| N1Q | N1P | C1H | 108.6° | 107.8° |
| N1Q | N1P | H1P | 125.7° | 126.1° |
| N1P | C1H | N1G | 125.8° | 126.2° |
| C1H | N1P | H1P | 125.7° | 126.1° |
| C1H | N1G | H1G | 117.4° | 120.0° |
| C01 | C1Y | C03 | 105.5° | 102.8° |
| C1Y | C01 | H011 | 109.9° | 110.5° |
| C1Y | C01 | H012 | 109.9° | 110.5° |
| C01 | C1Y | H1Y1 | 110.5° | 110.7° |
| C01 | C1Y | H1Y2 | 110.4° | 110.8° |
| C1Y | C03 | H031 | 109.7° | 110.5° |
| C1Y | C03 | H032 | 109.7° | 110.5° |
| C03 | C1Y | H1Y1 | 110.4° | 110.7° |
| C03 | C1Y | H1Y2 | 110.4° | 110.8° |
| C2 | N1I | C1J | 127.3° | 120.0° |
| C2 | N1I | H1I | 116.4° | 120.1° |
| N1I | C1J | C1O | 124.2° | 120.1° |
| N1I | C1J | C1K | 114.9° | 120.1° |
| C1J | N1I | H1I | 116.4° | 120.0° |
| C1O | C1J | C1K | 120.9° | 119.9° |
| C1J | C1O | C1N | 119.2° | 119.9° |
| C1J | C1O | H1O | 120.4° | 120.1° |
| C1J | C1K | C1L | 121.2° | 119.9° |
| C1J | C1K | H1K | 119.4° | 120.0° |
| C1O | C1N | C1M | 119.6° | 120.1° |
| C1N | C1O | H1O | 120.4° | 120.0° |
| C1O | C1N | H1N | 120.2° | 120.0° |
| C1N | C1M | C1L | 121.1° | 120.1° |
| C1N | C1M | C1V | 121.0° | 120.0° |
| C1M | C1N | H1N | 120.2° | 119.9° |
| C1K | C1L | C1M | 117.9° | 120.1° |
| C1L | C1K | H1K | 119.4° | 120.0° |
| C1K | C1L | H1L | 121.1° | 120.0° |
| C1L | C1M | C1V | 117.8° | 119.9° |
| C1M | C1L | H1L | 121.0° | 119.9° |
| C1M | C1V | C1Z | 121.5° | 109.5° |
| C1M | C1V | H1V1 | 106.4° | 109.5° |
| C1M | C1V | H1V2 | 106.4° | 109.5° |
| C1V | C1Z | N1A | 176.8° | 180.0° |
| C1Z | C1V | H1V1 | 106.4° | 109.4° |
| C1Z | C1V | H1V2 | 106.4° | 109.5° |
| H1U1 | C1U | H1U2 | 109.5° | 110.1° |
| H011 | C01 | H012 | 109.5° | 110.5° |
| H031 | C03 | H032 | 109.5° | 110.6° |
| H1Y1 | C1Y | H1Y2 | 109.5° | 110.9° |
| H1V1 | C1V | H1V2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | N1G | 179.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 1.1° | 0.1° |
| C5 | C4 | N3 | C2 | 2.2° | 0.0° |
| C5 | C4 | N1G | C1H | 174.3° | 174.3° |
| C5 | C4 | N1G | H1G | 5.7° | 5.7° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | N3 | C2 | N1 | 3.5° | 0.0° |
| N3 | C4 | N1G | C1H | 4.8° | 5.4° |
| C4 | N3 | C2 | N1I | 178.8° | 180.0° |
| N3 | C4 | C5 | H5 | 179.9° | 179.9° |
| N3 | C4 | N1G | H1G | 175.2° | 174.5° |
| N1G | C4 | C5 | C6 | 179.2° | 179.7° |
| N1G | C4 | N3 | C2 | 178.6° | 179.7° |
| C4 | N1G | C1H | C1S | 7.2° | 8.5° |
| C4 | N1G | C1H | N1P | 171.9° | 171.5° |
| C4 | N1G | C1H | H1G | 180.0° | 180.0° |
| N1G | C4 | C5 | H5 | 0.8° | 0.4° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.1° | 0.1° |
| C6 | N1 | C2 | N3 | 2.4° | 0.0° |
| C6 | N1 | C2 | N1I | 178.1° | 180.0° |
| N1 | C6 | C5 | H5 | 178.9° | 180.0° |
| N1 | C2 | N3 | N1I | 175.3° | 180.0° |
| N1 | C2 | N1I | C1J | 159.4° | 4.9° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| N1 | C2 | N1I | H1I | 20.5° | 175.1° |
| N3 | C2 | N1I | C1J | 25.0° | 175.1° |
| N3 | C2 | N1I | H1I | 155.0° | 4.9° |
| C1T | C1U | C01 | H1U1 | 119.7° | 119.2° |
| C1T | C1U | C01 | H1U2 | 119.8° | 119.3° |
| C1U | C1T | C1R | C03 | 147.9° | 117.2° |
| C1U | C1T | C1R | H1T | 105.3° | 121.3° |
| C1U | C1T | C03 | H1T | 101.1° | 119.3° |
| C1U | C1T | C1R | C1S | 97.2° | 85.1° |
| C1U | C1T | C1R | N1Q | 77.4° | 95.3° |
| C1T | C1U | C01 | C1Y | 20.9° | 23.6° |
| C1U | C1T | C03 | C1Y | 16.9° | 23.6° |
| C1T | C1U | H1U1 | H1U2 | 120.8° | 121.5° |
| C1T | C1U | C01 | H011 | 98.9° | 95.1° |
| C1T | C1U | C01 | H012 | 140.6° | 142.3° |
| C1U | C1T | C03 | H031 | 102.9° | 142.3° |
| C1U | C1T | C03 | H032 | 136.8° | 95.1° |
| C01 | C1U | C1T | C1R | 130.5° | 119.3° |
| C01 | C1U | C1T | C03 | 23.2° | 0.0° |
| C1U | C01 | C1Y | H011 | 119.7° | 118.7° |
| C1U | C01 | C1Y | H012 | 119.7° | 118.7° |
| C1U | C01 | C1Y | C03 | 9.9° | 38.0° |
| C01 | C1U | H1U1 | H1U2 | 120.8° | 121.4° |
| C01 | C1U | C1T | H1T | 124.3° | 119.4° |
| C1U | C01 | H011 | H012 | 120.8° | 122.6° |
| C1U | C01 | C1Y | H1Y1 | 129.3° | 156.2° |
| C1U | C01 | C1Y | H1Y2 | 109.5° | 80.4° |
| C1R | C1T | C03 | H1T | 106.8° | 121.4° |
| C1T | C1R | C1S | N1Q | 175.5° | 179.7° |
| C1T | C1R | C1S | C1H | 177.7° | 179.9° |
| C1T | C1R | N1Q | N1P | 177.6° | 180.0° |
| C1R | C1T | C03 | C1Y | 135.1° | 142.9° |
| C1R | C1T | C1U | H1U1 | 10.8° | 0.1° |
| C1R | C1T | C1U | H1U2 | 109.8° | 121.4° |
| C1R | C1T | C03 | H031 | 105.1° | 98.4° |
| C1R | C1T | C03 | H032 | 15.3° | 24.2° |
| C1T | C1R | C1S | H1S | 2.3° | 0.1° |
| C03 | C1T | C1R | C1S | 50.6° | 32.1° |
| C03 | C1T | C1R | N1Q | 134.7° | 147.5° |
| C1T | C03 | C1Y | C01 | 4.5° | 38.0° |
| C1T | C03 | C1Y | H031 | 119.8° | 118.6° |
| C1T | C03 | C1Y | H032 | 119.8° | 118.7° |
| C03 | C1T | C1U | H1U1 | 142.9° | 119.3° |
| C03 | C1T | C1U | H1U2 | 96.5° | 119.2° |
| C1T | C03 | H031 | H032 | 120.5° | 122.6° |
| C1T | C03 | C1Y | H1Y1 | 114.9° | 156.2° |
| C1T | C03 | C1Y | H1Y2 | 123.8° | 80.4° |
| C1R | C1S | C1H | H1S | 180.0° | 180.0° |
| C1S | C1R | N1Q | N1P | 2.0° | 0.3° |
| C1R | C1S | C1H | N1P | 1.5° | 0.1° |
| C1R | C1S | C1H | N1G | 179.3° | 179.9° |
| C1S | C1R | C1T | H1T | 157.5° | 153.6° |
| N1Q | C1R | C1S | C1H | 2.2° | 0.3° |
| C1R | N1Q | N1P | C1H | 1.2° | 0.2° |
| N1Q | C1R | C1T | H1T | 27.8° | 26.0° |
| N1Q | C1R | C1S | H1S | 177.8° | 179.8° |
| C1R | N1Q | N1P | H1P | 178.8° | 179.9° |
| C1S | C1H | N1P | N1Q | 0.2° | 0.0° |
| C1S | C1H | N1P | N1G | 179.2° | 180.0° |
| C1S | C1H | N1G | H1G | 172.8° | 171.6° |
| C1S | C1H | N1P | H1P | 179.8° | 179.7° |
| N1Q | N1P | C1H | H1P | 180.0° | 179.7° |
| N1Q | N1P | C1H | N1G | 179.5° | 179.9° |
| N1P | C1H | N1G | H1G | 8.1° | 8.4° |
| N1P | C1H | C1S | H1S | 178.5° | 179.9° |
| N1G | C1H | C1S | H1S | 0.7° | 0.1° |
| N1G | C1H | N1P | H1P | 0.5° | 0.3° |
| C01 | C1Y | C03 | H1Y1 | 119.4° | 118.2° |
| C01 | C1Y | C03 | H1Y2 | 119.3° | 118.3° |
| C1Y | C01 | C1U | H1U1 | 140.6° | 142.9° |
| C1Y | C01 | C1U | H1U2 | 98.9° | 95.7° |
| C1Y | C01 | H011 | H012 | 120.8° | 122.6° |
| C01 | C1Y | C03 | H031 | 115.3° | 156.6° |
| C01 | C1Y | C03 | H032 | 124.3° | 80.7° |
| C01 | C1Y | H1Y1 | H1Y2 | 121.8° | 123.3° |
| C1Y | C03 | C1T | H1T | 118.1° | 95.7° |
| C03 | C1Y | C01 | H011 | 109.8° | 80.7° |
| C03 | C1Y | C01 | H012 | 129.6° | 156.6° |
| C1Y | C03 | H031 | H032 | 120.5° | 122.7° |
| C03 | C1Y | H1Y1 | H1Y2 | 121.8° | 123.4° |
| C2 | N1I | C1J | H1I | 180.0° | 179.9° |
| C2 | N1I | C1J | C1O | 26.8° | 144.8° |
| C2 | N1I | C1J | C1K | 155.5° | 35.5° |
| N1I | C1J | C1O | C1K | 177.6° | 179.7° |
| N1I | C1J | C1O | C1N | 179.2° | 180.0° |
| N1I | C1J | C1K | C1L | 178.1° | 180.0° |
| N1I | C1J | C1O | H1O | 0.7° | 0.1° |
| N1I | C1J | C1K | H1K | 1.9° | 0.0° |
| C1J | C1O | C1N | H1O | 180.0° | 179.9° |
| C1J | C1O | C1N | C1M | 1.8° | 0.0° |
| C1O | C1J | C1K | C1L | 0.3° | 0.2° |
| C1O | C1J | N1I | H1I | 153.2° | 35.3° |
| C1O | C1J | C1K | H1K | 179.7° | 179.8° |
| C1J | C1O | C1N | H1N | 178.2° | 180.0° |
| C1K | C1J | C1O | C1N | 1.6° | 0.3° |
| C1J | C1K | C1L | H1K | 180.0° | 180.0° |
| C1J | C1K | C1L | C1M | 0.9° | 0.0° |
| C1K | C1J | N1I | H1I | 24.6° | 144.5° |
| C1K | C1J | C1O | H1O | 178.4° | 179.7° |
| C1J | C1K | C1L | H1L | 179.1° | 179.9° |
| C1O | C1N | C1M | H1N | 180.0° | 180.0° |
| C1O | C1N | C1M | C1L | 0.6° | 0.3° |
| C1O | C1N | C1M | C1V | 177.3° | 179.9° |
| C1N | C1M | C1L | C1K | 0.7° | 0.3° |
| C1N | C1M | C1L | C1V | 178.0° | 179.8° |
| C1N | C1M | C1V | C1Z | 73.9° | 89.8° |
| C1M | C1N | C1O | H1O | 178.2° | 179.9° |
| C1N | C1M | C1L | H1L | 179.3° | 179.8° |
| C1N | C1M | C1V | H1V1 | 164.4° | 30.2° |
| C1N | C1M | C1V | H1V2 | 47.8° | 150.2° |
| C1K | C1L | C1M | H1L | 180.0° | 179.9° |
| C1K | C1L | C1M | C1V | 178.7° | 179.9° |
| C1L | C1M | C1V | C1Z | 108.2° | 90.0° |
| C1M | C1L | C1K | H1K | 179.1° | 180.0° |
| C1L | C1M | C1N | H1N | 179.4° | 179.7° |
| C1L | C1M | C1V | H1V1 | 13.5° | 150.0° |
| C1L | C1M | C1V | H1V2 | 130.2° | 30.0° |
| C1M | C1V | C1Z | H1V1 | 121.7° | 120.0° |
| C1M | C1V | C1Z | H1V2 | 121.7° | 120.0° |
| C1M | C1V | C1Z | N1A | 165.6° | 156.1° |
| C1V | C1M | C1N | H1N | 2.7° | 0.1° |
| C1V | C1M | C1L | H1L | 1.3° | 0.0° |
| C1M | C1V | H1V1 | H1V2 | 114.6° | 120.0° |
| C1Z | C1V | H1V1 | H1V2 | 114.6° | 120.0° |
| N1A | C1Z | C1V | H1V1 | 43.9° | 83.9° |
| N1A | C1Z | C1V | H1V2 | 72.8° | 36.1° |
| H5 | C5 | C6 | H6 | 1.2° | 0.1° |
| H1U1 | C1U | C1T | H1T | 115.9° | 121.4° |
| H1U1 | C1U | C01 | H011 | 20.8° | 24.2° |
| H1U1 | C1U | C01 | H012 | 99.7° | 98.5° |
| H1U2 | C1U | C1T | H1T | 4.6° | 0.1° |
| H1U2 | C1U | C01 | H011 | 141.3° | 145.6° |
| H1U2 | C1U | C01 | H012 | 20.8° | 23.0° |
| H1T | C1T | C03 | H031 | 1.7° | 23.0° |
| H1T | C1T | C03 | H032 | 122.1° | 145.6° |
| H011 | C01 | C1Y | H1Y1 | 9.6° | 37.5° |
| H011 | C01 | C1Y | H1Y2 | 130.8° | 160.9° |
| H012 | C01 | C1Y | H1Y1 | 111.0° | 85.1° |
| H012 | C01 | C1Y | H1Y2 | 10.2° | 38.3° |
| H031 | C03 | C1Y | H1Y1 | 125.3° | 85.1° |
| H031 | C03 | C1Y | H1Y2 | 4.0° | 38.3° |
| H032 | C03 | C1Y | H1Y1 | 4.9° | 37.5° |
| H032 | C03 | C1Y | H1Y2 | 116.3° | 161.0° |
| H1O | C1O | C1N | H1N | 1.8° | 0.0° |
| H1K | C1K | C1L | H1L | 0.9° | 0.0° |
