812
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1T | C1S | sing | 1.49Å | 1.46Å | |
| C1S | C1R | sing | 1.54Å | 1.52Å | |
| C1S | H1S | sing | 1.09Å | 1.10Å | |
| C1S | H1SA | sing | 1.09Å | 1.10Å | |
| C1P | N1T | sing | 1.49Å | 1.45Å | |
| N1T | HN1T | sing | 1.01Å | 1.00Å | |
| C1Q | C1R | sing | 1.54Å | 1.52Å | |
| C1R | H1R | sing | 1.09Å | 1.10Å | |
| C1R | H1RA | sing | 1.09Å | 1.10Å | |
| C1P | C1Q | sing | 1.54Å | 1.52Å | |
| C1Q | H1Q | sing | 1.09Å | 1.10Å | |
| C1Q | H1QA | sing | 1.09Å | 1.10Å | |
| C1O | C1P | sing | 1.53Å | 1.53Å | |
| C1P | H1P | sing | 1.09Å | 1.10Å | |
| C1O | O1N | sing | 1.43Å | 1.42Å | |
| C1O | H1O | sing | 1.09Å | 1.10Å | |
| C1O | H1OA | sing | 1.09Å | 1.10Å | |
| O1N | C1K | sing | 1.36Å | 1.39Å | |
| C1J | C1K | doub | 1.39Å | 1.40Å | Aromatic |
| C1K | C1L | sing | 1.39Å | 1.40Å | Aromatic |
| C1J | C1I | sing | 1.38Å | 1.39Å | Aromatic |
| C1J | H1J | sing | 1.08Å | 1.08Å | |
| C1I | C1H | doub | 1.39Å | 1.41Å | Aromatic |
| C1I | H1I | sing | 1.08Å | 1.08Å | |
| C1H | N1 | sing | 1.40Å | 1.37Å | |
| C1H | C1M | sing | 1.39Å | 1.40Å | Aromatic |
| C1L | C1M | doub | 1.38Å | 1.39Å | Aromatic |
| C1M | H1M | sing | 1.08Å | 1.08Å | |
| C1L | H1L | sing | 1.08Å | 1.08Å | |
| N1 | C1G | sing | 1.46Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C1G | C1C | sing | 1.51Å | 1.54Å | |
| C1G | H1G | sing | 1.09Å | 1.10Å | |
| C1G | H1GA | sing | 1.09Å | 1.10Å | |
| C1B | C1C | doub | 1.38Å | 1.40Å | Aromatic |
| C1C | C1D | sing | 1.38Å | 1.40Å | Aromatic |
| C1D | C1E | doub | 1.38Å | 1.39Å | Aromatic |
| C1D | H1D | sing | 1.08Å | 1.08Å | |
| C1F | C1E | sing | 1.38Å | 1.38Å | Aromatic |
| C1E | H1E | sing | 1.08Å | 1.08Å | |
| C1A | C1F | doub | 1.38Å | 1.39Å | Aromatic |
| C1F | H1F | sing | 1.08Å | 1.08Å | |
| C1B | C1A | sing | 1.38Å | 1.39Å | Aromatic |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C1B | H1B | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1T | C1S | C1R | 106.4° | 104.6° |
| N1T | C1S | H1S | 110.5° | 110.5° |
| N1T | C1S | H1SA | 111.2° | 110.5° |
| C1S | N1T | C1P | 111.0° | 104.2° |
| C1S | N1T | HN1T | 109.0° | 111.0° |
| C1R | C1S | H1S | 110.5° | 110.4° |
| C1R | C1S | H1SA | 111.2° | 110.4° |
| C1S | C1R | C1Q | 103.7° | 105.1° |
| C1S | C1R | H1R | 111.4° | 110.3° |
| C1S | C1R | H1RA | 112.6° | 110.4° |
| H1S | C1S | H1SA | 107.1° | 110.4° |
| C1P | N1T | HN1T | 109.0° | 111.0° |
| N1T | C1P | C1Q | 103.9° | 104.6° |
| N1T | C1P | C1O | 116.4° | 110.4° |
| N1T | C1P | H1P | 110.5° | 110.4° |
| C1Q | C1R | H1R | 111.4° | 110.3° |
| C1Q | C1R | H1RA | 112.6° | 110.4° |
| C1R | C1Q | C1P | 104.7° | 105.1° |
| C1R | C1Q | H1Q | 111.1° | 110.3° |
| C1R | C1Q | H1QA | 112.1° | 110.3° |
| H1R | C1R | H1RA | 105.1° | 110.3° |
| C1P | C1Q | H1Q | 111.1° | 110.3° |
| C1P | C1Q | H1QA | 112.1° | 110.4° |
| C1Q | C1P | C1O | 114.3° | 110.4° |
| C1Q | C1P | H1P | 112.8° | 110.4° |
| H1Q | C1Q | H1QA | 105.9° | 110.3° |
| C1O | C1P | H1P | 99.3° | 110.5° |
| C1P | C1O | O1N | 116.1° | 109.5° |
| C1P | C1O | H1O | 107.3° | 109.5° |
| C1P | C1O | H1OA | 105.8° | 109.5° |
| O1N | C1O | H1O | 107.3° | 109.4° |
| O1N | C1O | H1OA | 105.8° | 109.5° |
| C1O | O1N | C1K | 121.4° | 117.0° |
| H1O | C1O | H1OA | 114.8° | 109.5° |
| O1N | C1K | C1J | 120.7° | 120.0° |
| O1N | C1K | C1L | 119.1° | 120.0° |
| C1J | C1K | C1L | 120.1° | 120.0° |
| C1K | C1J | C1I | 119.5° | 120.1° |
| C1K | C1J | H1J | 120.3° | 120.0° |
| C1K | C1L | C1M | 119.9° | 120.0° |
| C1K | C1L | H1L | 120.1° | 120.0° |
| C1I | C1J | H1J | 120.3° | 120.0° |
| C1J | C1I | C1H | 120.9° | 120.0° |
| C1J | C1I | H1I | 119.5° | 120.0° |
| C1H | C1I | H1I | 119.5° | 120.0° |
| C1I | C1H | N1 | 119.7° | 120.0° |
| C1I | C1H | C1M | 118.7° | 120.0° |
| N1 | C1H | C1M | 121.6° | 120.0° |
| C1H | N1 | C1G | 123.5° | 120.0° |
| C1H | N1 | HN1 | 105.0° | 120.0° |
| C1H | C1M | C1L | 120.9° | 120.0° |
| C1H | C1M | H1M | 119.5° | 120.0° |
| C1L | C1M | H1M | 119.6° | 120.0° |
| C1M | C1L | H1L | 120.1° | 120.0° |
| C1G | N1 | HN1 | 105.0° | 120.0° |
| N1 | C1G | C1C | 112.4° | 109.5° |
| N1 | C1G | H1G | 108.5° | 109.5° |
| N1 | C1G | H1GA | 107.9° | 109.5° |
| C1C | C1G | H1G | 108.5° | 109.4° |
| C1C | C1G | H1GA | 107.8° | 109.4° |
| C1G | C1C | C1B | 121.0° | 120.0° |
| C1G | C1C | C1D | 120.3° | 120.0° |
| H1G | C1G | H1GA | 111.8° | 109.5° |
| C1B | C1C | C1D | 118.7° | 120.0° |
| C1C | C1B | C1A | 119.8° | 120.0° |
| C1C | C1B | H1B | 120.1° | 120.0° |
| C1C | C1D | C1E | 121.1° | 120.0° |
| C1C | C1D | H1D | 119.5° | 120.0° |
| C1E | C1D | H1D | 119.5° | 120.0° |
| C1D | C1E | C1F | 119.6° | 120.0° |
| C1D | C1E | H1E | 120.2° | 120.0° |
| C1F | C1E | H1E | 120.2° | 120.0° |
| C1E | C1F | C1A | 120.2° | 120.0° |
| C1E | C1F | H1F | 119.9° | 120.0° |
| C1A | C1F | H1F | 119.9° | 120.0° |
| C1F | C1A | C1B | 120.6° | 120.0° |
| C1F | C1A | H1A | 119.7° | 120.0° |
| C1B | C1A | H1A | 119.7° | 120.0° |
| C1A | C1B | H1B | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1T | C1S | C1R | H1S | 120.0° | 118.8° |
| N1T | C1S | C1R | H1SA | 121.2° | 118.9° |
| N1T | C1S | H1S | H1SA | 121.3° | 122.5° |
| C1S | N1T | C1P | HN1T | 120.0° | 119.6° |
| N1T | C1S | C1R | C1Q | 17.7° | 23.8° |
| N1T | C1S | C1R | H1R | 137.7° | 95.1° |
| N1T | C1S | C1R | H1RA | 104.4° | 142.8° |
| C1S | N1T | C1P | C1Q | 20.8° | 39.4° |
| C1S | N1T | C1P | C1O | 147.4° | 158.2° |
| C1S | N1T | C1P | H1P | 100.5° | 79.3° |
| C1R | C1S | H1S | H1SA | 121.3° | 122.3° |
| C1R | C1S | N1T | C1P | 2.0° | 39.4° |
| C1R | C1S | N1T | HN1T | 122.0° | 159.0° |
| C1S | C1R | C1Q | H1R | 120.0° | 118.9° |
| C1S | C1R | C1Q | H1RA | 122.1° | 119.0° |
| C1S | C1R | H1R | H1RA | 122.3° | 122.1° |
| C1S | C1R | C1Q | C1P | 30.0° | 0.0° |
| C1S | C1R | C1Q | H1Q | 90.0° | 118.9° |
| C1S | C1R | C1Q | H1QA | 151.8° | 119.0° |
| H1S | C1S | N1T | C1P | 122.0° | 158.2° |
| H1S | C1S | N1T | HN1T | 118.0° | 82.2° |
| H1S | C1S | C1R | C1Q | 102.4° | 142.6° |
| H1S | C1S | C1R | H1R | 17.6° | 23.8° |
| H1S | C1S | C1R | H1RA | 135.5° | 98.3° |
| H1SA | C1S | N1T | C1P | 119.2° | 79.3° |
| H1SA | C1S | N1T | HN1T | 0.8° | 40.3° |
| H1SA | C1S | C1R | C1Q | 138.9° | 95.1° |
| H1SA | C1S | C1R | H1R | 101.1° | 146.1° |
| H1SA | C1S | C1R | H1RA | 16.8° | 24.0° |
| N1T | C1P | C1Q | C1R | 31.3° | 23.8° |
| N1T | C1P | C1Q | C1O | 127.9° | 118.8° |
| N1T | C1P | C1Q | H1P | 119.7° | 118.8° |
| N1T | C1P | C1Q | H1Q | 88.7° | 95.1° |
| N1T | C1P | C1Q | H1QA | 153.1° | 142.8° |
| N1T | C1P | C1O | H1P | 118.5° | 122.4° |
| N1T | C1P | C1O | O1N | 60.3° | 66.4° |
| N1T | C1P | C1O | H1O | 179.7° | 53.5° |
| N1T | C1P | C1O | H1OA | 56.7° | 173.6° |
| HN1T | N1T | C1P | C1Q | 140.8° | 159.0° |
| HN1T | N1T | C1P | C1O | 92.6° | 82.2° |
| HN1T | N1T | C1P | H1P | 19.5° | 40.3° |
| C1Q | C1R | H1R | H1RA | 122.3° | 122.2° |
| C1R | C1Q | C1P | H1Q | 120.0° | 118.9° |
| C1R | C1Q | C1P | H1QA | 121.8° | 118.9° |
| C1R | C1Q | H1Q | H1QA | 121.9° | 122.1° |
| C1R | C1Q | C1P | C1O | 159.2° | 142.6° |
| C1R | C1Q | C1P | H1P | 88.4° | 94.9° |
| H1R | C1R | C1Q | C1P | 150.0° | 118.9° |
| H1R | C1R | C1Q | H1Q | 30.0° | 0.0° |
| H1R | C1R | C1Q | H1QA | 88.2° | 122.1° |
| H1RA | C1R | C1Q | C1P | 92.1° | 119.0° |
| H1RA | C1R | C1Q | H1Q | 147.9° | 122.1° |
| H1RA | C1R | C1Q | H1QA | 29.7° | 0.1° |
| C1P | C1Q | H1Q | H1QA | 121.9° | 122.3° |
| C1Q | C1P | C1O | H1P | 120.3° | 122.4° |
| C1Q | C1P | C1O | O1N | 60.9° | 178.4° |
| C1Q | C1P | C1O | H1O | 59.0° | 61.7° |
| C1Q | C1P | C1O | H1OA | 177.9° | 58.4° |
| H1Q | C1Q | C1P | C1O | 39.2° | 23.7° |
| H1Q | C1Q | C1P | H1P | 151.6° | 146.2° |
| H1QA | C1Q | C1P | C1O | 79.1° | 98.4° |
| H1QA | C1Q | C1P | H1P | 33.4° | 24.0° |
| C1P | C1O | O1N | H1O | 120.0° | 120.0° |
| C1P | C1O | O1N | H1OA | 117.0° | 120.0° |
| C1P | C1O | H1O | H1OA | 117.3° | 120.0° |
| C1P | C1O | O1N | C1K | 140.9° | 180.0° |
| H1P | C1P | C1O | O1N | 178.8° | 56.0° |
| H1P | C1P | C1O | H1O | 61.2° | 176.0° |
| H1P | C1P | C1O | H1OA | 61.8° | 64.0° |
| O1N | C1O | H1O | H1OA | 117.3° | 120.0° |
| C1O | O1N | C1K | C1J | 28.3° | 0.2° |
| C1O | O1N | C1K | C1L | 150.9° | 180.0° |
| H1O | C1O | O1N | C1K | 20.9° | 60.0° |
| H1OA | C1O | O1N | C1K | 102.1° | 60.0° |
| O1N | C1K | C1J | C1L | 179.2° | 179.7° |
| O1N | C1K | C1J | C1I | 178.3° | 179.9° |
| O1N | C1K | C1J | H1J | 1.7° | 0.0° |
| O1N | C1K | C1L | C1M | 178.1° | 179.8° |
| O1N | C1K | C1L | H1L | 1.9° | 0.0° |
| C1K | C1J | C1I | H1J | 180.0° | 179.9° |
| C1K | C1J | C1I | C1H | 0.0° | 0.1° |
| C1K | C1J | C1I | H1I | 180.0° | 180.0° |
| C1J | C1K | C1L | C1M | 1.2° | 0.5° |
| C1J | C1K | C1L | H1L | 178.8° | 179.7° |
| C1L | C1K | C1J | C1I | 0.9° | 0.2° |
| C1L | C1K | C1J | H1J | 179.1° | 179.7° |
| C1K | C1L | C1M | C1H | 0.5° | 0.5° |
| C1K | C1L | C1M | H1L | 180.0° | 179.8° |
| C1K | C1L | C1M | H1M | 179.5° | 179.7° |
| C1J | C1I | C1H | H1I | 180.0° | 179.9° |
| C1J | C1I | C1H | N1 | 179.8° | 179.9° |
| C1J | C1I | C1H | C1M | 0.7° | 0.0° |
| H1J | C1J | C1I | C1H | 180.0° | 180.0° |
| H1J | C1J | C1I | H1I | 0.0° | 0.1° |
| C1I | C1H | N1 | C1M | 179.1° | 179.9° |
| C1I | C1H | C1M | C1L | 0.4° | 0.3° |
| C1I | C1H | C1M | H1M | 179.6° | 180.0° |
| C1I | C1H | N1 | C1G | 172.7° | 180.0° |
| C1I | C1H | N1 | HN1 | 67.4° | 0.0° |
| H1I | C1I | C1H | N1 | 0.2° | 0.0° |
| H1I | C1I | C1H | C1M | 179.3° | 180.0° |
| N1 | C1H | C1M | C1L | 179.5° | 179.8° |
| N1 | C1H | C1M | H1M | 0.4° | 0.0° |
| C1H | N1 | C1G | HN1 | 120.0° | 180.0° |
| C1H | N1 | C1G | C1C | 106.4° | 180.0° |
| C1H | N1 | C1G | H1G | 133.6° | 60.0° |
| C1H | N1 | C1G | H1GA | 12.4° | 60.0° |
| C1H | C1M | C1L | H1M | 180.0° | 179.8° |
| C1H | C1M | C1L | H1L | 179.5° | 179.7° |
| C1M | C1H | N1 | C1G | 6.5° | 0.1° |
| C1M | C1H | N1 | HN1 | 113.5° | 179.9° |
| H1M | C1M | C1L | H1L | 0.5° | 0.1° |
| N1 | C1G | C1C | H1G | 120.0° | 120.0° |
| N1 | C1G | C1C | H1GA | 118.8° | 120.0° |
| N1 | C1G | H1G | H1GA | 118.8° | 120.1° |
| N1 | C1G | C1C | C1B | 1.1° | 90.3° |
| N1 | C1G | C1C | C1D | 179.6° | 90.0° |
| HN1 | N1 | C1G | C1C | 13.6° | 0.0° |
| HN1 | N1 | C1G | H1G | 106.4° | 120.0° |
| HN1 | N1 | C1G | H1GA | 132.4° | 119.9° |
| C1C | C1G | H1G | H1GA | 118.8° | 119.9° |
| C1G | C1C | C1B | C1D | 179.4° | 179.7° |
| C1G | C1C | C1D | C1E | 180.0° | 180.0° |
| C1G | C1C | C1D | H1D | 0.0° | 0.0° |
| C1G | C1C | C1B | C1A | 179.9° | 179.7° |
| C1G | C1C | C1B | H1B | 0.2° | 0.0° |
| H1G | C1G | C1C | C1B | 118.9° | 149.7° |
| H1G | C1G | C1C | C1D | 60.4° | 30.0° |
| H1GA | C1G | C1C | C1B | 119.8° | 29.8° |
| H1GA | C1G | C1C | C1D | 60.8° | 150.0° |
| C1B | C1C | C1D | C1E | 0.6° | 0.3° |
| C1B | C1C | C1D | H1D | 179.4° | 179.7° |
| C1C | C1B | C1A | C1F | 0.7° | 0.5° |
| C1C | C1B | C1A | H1B | 180.0° | 179.7° |
| C1C | C1B | C1A | H1A | 179.3° | 179.7° |
| C1C | C1D | C1E | H1D | 180.0° | 180.0° |
| C1C | C1D | C1E | C1F | 0.5° | 0.0° |
| C1C | C1D | C1E | H1E | 179.5° | 180.0° |
| C1D | C1C | C1B | C1A | 0.8° | 0.6° |
| C1D | C1C | C1B | H1B | 179.2° | 179.7° |
| C1D | C1E | C1F | H1E | 180.0° | 180.0° |
| C1D | C1E | C1F | C1A | 0.5° | 0.0° |
| C1D | C1E | C1F | H1F | 179.6° | 180.0° |
| H1D | C1D | C1E | C1F | 179.5° | 180.0° |
| H1D | C1D | C1E | H1E | 0.5° | 0.0° |
| C1E | C1F | C1A | H1F | 180.0° | 180.0° |
| C1E | C1F | C1A | C1B | 0.6° | 0.2° |
| C1E | C1F | C1A | H1A | 179.4° | 180.0° |
| H1E | C1E | C1F | C1A | 179.6° | 180.0° |
| H1E | C1E | C1F | H1F | 0.4° | 0.0° |
| C1F | C1A | C1B | H1A | 180.0° | 179.7° |
| C1F | C1A | C1B | H1B | 179.2° | 179.7° |
| H1F | C1F | C1A | C1B | 179.4° | 179.7° |
| H1F | C1F | C1A | H1A | 0.5° | 0.0° |
| H1A | C1A | C1B | H1B | 0.7° | 0.0° |
