4MD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1S | C1V | doub | 1.38Å | 1.39Å | Aromatic |
| C1S | C1P | sing | 1.38Å | 1.39Å | Aromatic |
| C1V | C1Q | sing | 1.38Å | 1.39Å | Aromatic |
| C1Q | CL1R | sing | 1.74Å | 1.72Å | |
| C1Q | C1U | doub | 1.38Å | 1.39Å | Aromatic |
| C1U | C1T | sing | 1.38Å | 1.39Å | Aromatic |
| C1T | C1P | doub | 1.38Å | 1.39Å | Aromatic |
| C1P | C1J | sing | 1.51Å | 1.52Å | |
| C1J | N1C | sing | 1.47Å | 1.48Å | |
| N1C | C1W | sing | 1.46Å | 1.48Å | |
| N1C | S1A | sing | 1.66Å | 1.64Å | |
| S1A | O1F | doub | 1.42Å | 1.50Å | |
| S1A | O1G | doub | 1.42Å | 1.49Å | |
| S1A | C1D | sing | 1.76Å | 1.72Å | |
| C1D | C1M | doub | 1.38Å | 1.37Å | Aromatic |
| C1D | C1L | sing | 1.38Å | 1.39Å | Aromatic |
| C1M | C1N | sing | 1.38Å | 1.38Å | Aromatic |
| C1N | C1E | doub | 1.38Å | 1.39Å | Aromatic |
| C1L | C1O | doub | 1.38Å | 1.39Å | Aromatic |
| C1O | C1E | sing | 1.38Å | 1.39Å | Aromatic |
| C1E | S1B | sing | 1.76Å | 1.74Å | |
| S1B | O1H | doub | 1.42Å | 1.49Å | |
| S1B | O1I | doub | 1.42Å | 1.50Å | |
| S1B | N1K | sing | 1.66Å | 1.63Å | |
| C1S | H1S | sing | 1.08Å | 1.08Å | |
| C1V | H1V | sing | 1.08Å | 1.08Å | |
| C1U | H1U | sing | 1.08Å | 1.08Å | |
| C1T | H1T | sing | 1.08Å | 1.08Å | |
| C1J | H1J | sing | 1.09Å | 1.10Å | |
| C1J | H1JA | sing | 1.09Å | 1.10Å | |
| C1W | H1W | sing | 1.09Å | 1.10Å | |
| C1W | H1WA | sing | 1.09Å | 1.10Å | |
| C1W | H1WB | sing | 1.09Å | 1.10Å | |
| C1M | H1M | sing | 1.08Å | 1.08Å | |
| C1N | H1N | sing | 1.08Å | 1.08Å | |
| C1L | H1L | sing | 1.08Å | 1.08Å | |
| C1O | H1O | sing | 1.08Å | 1.08Å | |
| N1K | HN1K | sing | 0.97Å | 1.00Å | |
| N1K | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1V | C1S | C1P | 119.4° | 120.0° |
| C1S | C1V | C1Q | 120.1° | 120.0° |
| C1V | C1S | H1S | 120.3° | 120.0° |
| C1S | C1V | H1V | 120.0° | 120.0° |
| C1S | C1P | C1T | 120.4° | 120.0° |
| C1S | C1P | C1J | 119.6° | 120.0° |
| C1P | C1S | H1S | 120.3° | 120.0° |
| C1V | C1Q | CL1R | 119.8° | 120.0° |
| C1V | C1Q | C1U | 120.7° | 120.0° |
| C1Q | C1V | H1V | 120.0° | 120.1° |
| CL1R | C1Q | C1U | 119.5° | 120.0° |
| C1Q | C1U | C1T | 119.4° | 120.0° |
| C1Q | C1U | H1U | 120.3° | 120.0° |
| C1U | C1T | C1P | 120.0° | 120.0° |
| C1T | C1U | H1U | 120.3° | 120.0° |
| C1U | C1T | H1T | 120.0° | 120.0° |
| C1T | C1P | C1J | 119.9° | 120.0° |
| C1P | C1T | H1T | 120.0° | 120.0° |
| C1P | C1J | N1C | 103.5° | 109.5° |
| C1P | C1J | H1J | 111.5° | 109.5° |
| C1P | C1J | H1JA | 112.8° | 109.5° |
| C1J | N1C | C1W | 108.4° | 120.0° |
| C1J | N1C | S1A | 112.8° | 120.0° |
| N1C | C1J | H1J | 111.5° | 109.5° |
| N1C | C1J | H1JA | 112.8° | 109.4° |
| C1W | N1C | S1A | 111.4° | 120.0° |
| N1C | C1W | H1W | 109.5° | 109.5° |
| N1C | C1W | H1WA | 109.5° | 109.5° |
| N1C | C1W | H1WB | 109.5° | 109.5° |
| N1C | S1A | O1F | 109.2° | 106.4° |
| N1C | S1A | O1G | 111.5° | 106.4° |
| N1C | S1A | C1D | 104.4° | 107.2° |
| O1F | S1A | O1G | 109.7° | 123.1° |
| O1F | S1A | C1D | 110.1° | 106.4° |
| O1G | S1A | C1D | 111.8° | 106.4° |
| S1A | C1D | C1M | 117.6° | 120.0° |
| S1A | C1D | C1L | 121.3° | 120.0° |
| C1M | C1D | C1L | 121.1° | 120.1° |
| C1D | C1M | C1N | 119.5° | 120.0° |
| C1D | C1M | H1M | 120.3° | 120.0° |
| C1D | C1L | C1O | 119.5° | 119.9° |
| C1D | C1L | H1L | 120.3° | 120.0° |
| C1M | C1N | C1E | 120.3° | 120.0° |
| C1N | C1M | H1M | 120.2° | 120.0° |
| C1M | C1N | H1N | 119.8° | 119.9° |
| C1N | C1E | C1O | 120.2° | 120.0° |
| C1N | C1E | S1B | 116.8° | 120.0° |
| C1E | C1N | H1N | 119.9° | 120.1° |
| C1L | C1O | C1E | 119.3° | 120.0° |
| C1O | C1L | H1L | 120.2° | 120.0° |
| C1L | C1O | H1O | 120.4° | 120.0° |
| C1O | C1E | S1B | 122.9° | 120.0° |
| C1E | C1O | H1O | 120.4° | 120.0° |
| C1E | S1B | O1H | 110.1° | 106.4° |
| C1E | S1B | O1I | 117.0° | 106.4° |
| C1E | S1B | N1K | 101.8° | 107.2° |
| O1H | S1B | O1I | 104.1° | 123.2° |
| O1H | S1B | N1K | 114.0° | 106.4° |
| O1I | S1B | N1K | 110.2° | 106.4° |
| S1B | N1K | HN1K | 109.5° | 120.0° |
| S1B | N1K | HN1A | 109.5° | 120.1° |
| H1J | C1J | H1JA | 104.9° | 109.5° |
| H1W | C1W | H1WA | 109.5° | 109.5° |
| H1W | C1W | H1WB | 109.5° | 109.5° |
| H1WA | C1W | H1WB | 109.5° | 109.4° |
| HN1K | N1K | HN1A | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1V | C1S | C1P | H1S | 180.0° | 179.7° |
| C1S | C1V | C1Q | H1V | 180.0° | 179.9° |
| C1S | C1V | C1Q | CL1R | 179.9° | 180.0° |
| C1S | C1V | C1Q | C1U | 0.4° | 0.1° |
| C1V | C1S | C1P | C1T | 1.2° | 0.0° |
| C1V | C1S | C1P | C1J | 178.8° | 180.0° |
| C1P | C1S | C1V | C1Q | 0.9° | 0.0° |
| C1S | C1P | C1T | C1U | 0.9° | 0.0° |
| C1S | C1P | C1T | C1J | 177.6° | 180.0° |
| C1S | C1P | C1J | N1C | 69.4° | 84.7° |
| C1P | C1S | C1V | H1V | 179.1° | 179.9° |
| C1S | C1P | C1T | H1T | 179.1° | 180.0° |
| C1S | C1P | C1J | H1J | 170.6° | 155.3° |
| C1S | C1P | C1J | H1JA | 52.8° | 35.3° |
| C1V | C1Q | CL1R | C1U | 179.7° | 179.9° |
| C1V | C1Q | C1U | C1T | 0.1° | 0.1° |
| C1Q | C1V | C1S | H1S | 179.0° | 179.8° |
| C1V | C1Q | C1U | H1U | 180.0° | 180.0° |
| CL1R | C1Q | C1U | C1T | 179.7° | 180.0° |
| CL1R | C1Q | C1V | H1V | 0.0° | 0.1° |
| CL1R | C1Q | C1U | H1U | 0.3° | 0.1° |
| C1Q | C1U | C1T | H1U | 180.0° | 180.0° |
| C1Q | C1U | C1T | C1P | 0.3° | 0.0° |
| C1U | C1Q | C1V | H1V | 179.6° | 179.9° |
| C1Q | C1U | C1T | H1T | 179.7° | 180.0° |
| C1U | C1T | C1P | H1T | 180.0° | 180.0° |
| C1U | C1T | C1P | C1J | 178.5° | 180.0° |
| C1T | C1P | C1J | N1C | 108.3° | 95.4° |
| C1T | C1P | C1S | H1S | 178.8° | 179.7° |
| C1P | C1T | C1U | H1U | 179.7° | 180.0° |
| C1T | C1P | C1J | H1J | 11.7° | 24.6° |
| C1T | C1P | C1J | H1JA | 129.5° | 144.7° |
| C1P | C1J | N1C | H1J | 120.0° | 120.0° |
| C1P | C1J | N1C | H1JA | 122.2° | 120.0° |
| C1P | C1J | N1C | C1W | 87.9° | 83.5° |
| C1P | C1J | N1C | S1A | 148.3° | 96.4° |
| C1J | C1P | C1S | H1S | 1.2° | 0.2° |
| C1J | C1P | C1T | H1T | 1.5° | 0.0° |
| C1P | C1J | H1J | H1JA | 122.4° | 120.0° |
| C1J | N1C | C1W | S1A | 124.6° | 180.0° |
| C1J | N1C | S1A | O1F | 19.0° | 151.4° |
| C1J | N1C | S1A | O1G | 140.3° | 18.5° |
| C1J | N1C | S1A | C1D | 98.7° | 95.1° |
| N1C | C1J | H1J | H1JA | 122.4° | 120.0° |
| C1J | N1C | C1W | H1W | 71.1° | 90.0° |
| C1J | N1C | C1W | H1WA | 48.9° | 150.0° |
| C1J | N1C | C1W | H1WB | 168.9° | 30.1° |
| C1W | N1C | S1A | O1F | 141.2° | 28.6° |
| C1W | N1C | S1A | O1G | 97.5° | 161.5° |
| C1W | N1C | S1A | C1D | 23.4° | 85.0° |
| C1W | N1C | C1J | H1J | 152.2° | 156.5° |
| C1W | N1C | C1J | H1JA | 34.4° | 36.5° |
| N1C | C1W | H1W | H1WA | 120.0° | 120.0° |
| N1C | C1W | H1W | H1WB | 120.0° | 120.0° |
| N1C | C1W | H1WA | H1WB | 120.0° | 119.9° |
| N1C | S1A | O1F | O1G | 122.4° | 123.0° |
| N1C | S1A | O1F | C1D | 114.1° | 114.1° |
| N1C | S1A | O1G | C1D | 116.4° | 114.1° |
| N1C | S1A | C1D | C1M | 121.6° | 85.2° |
| N1C | S1A | C1D | C1L | 55.8° | 95.1° |
| S1A | N1C | C1J | H1J | 28.4° | 23.6° |
| S1A | N1C | C1J | H1JA | 89.5° | 143.6° |
| S1A | N1C | C1W | H1W | 53.5° | 90.0° |
| S1A | N1C | C1W | H1WA | 173.5° | 30.1° |
| S1A | N1C | C1W | H1WB | 66.5° | 150.0° |
| O1F | S1A | O1G | C1D | 122.5° | 122.9° |
| O1F | S1A | C1D | C1M | 4.4° | 28.4° |
| O1F | S1A | C1D | C1L | 172.9° | 151.4° |
| O1G | S1A | C1D | C1M | 117.8° | 161.2° |
| O1G | S1A | C1D | C1L | 64.8° | 18.5° |
| S1A | C1D | C1M | C1L | 177.4° | 179.7° |
| S1A | C1D | C1M | C1N | 178.8° | 180.0° |
| S1A | C1D | C1L | C1O | 178.2° | 180.0° |
| S1A | C1D | C1M | H1M | 1.2° | 0.0° |
| S1A | C1D | C1L | H1L | 1.8° | 0.0° |
| C1D | C1M | C1N | H1M | 180.0° | 180.0° |
| C1D | C1M | C1N | C1E | 2.4° | 0.0° |
| C1M | C1D | C1L | C1O | 0.9° | 0.3° |
| C1D | C1M | C1N | H1N | 177.6° | 180.0° |
| C1M | C1D | C1L | H1L | 179.1° | 179.7° |
| C1L | C1D | C1M | C1N | 1.4° | 0.3° |
| C1D | C1L | C1O | H1L | 180.0° | 180.0° |
| C1D | C1L | C1O | C1E | 1.4° | 0.0° |
| C1L | C1D | C1M | H1M | 178.6° | 179.7° |
| C1D | C1L | C1O | H1O | 178.6° | 180.0° |
| C1M | C1N | C1E | H1N | 180.0° | 179.9° |
| C1M | C1N | C1E | C1O | 2.9° | 0.3° |
| C1M | C1N | C1E | S1B | 179.8° | 180.0° |
| C1N | C1E | C1O | C1L | 2.4° | 0.3° |
| C1N | C1E | C1O | S1B | 176.7° | 179.7° |
| C1N | C1E | S1B | O1H | 154.8° | 156.5° |
| C1N | C1E | S1B | O1I | 86.6° | 23.6° |
| C1N | C1E | S1B | N1K | 33.5° | 89.9° |
| C1E | C1N | C1M | H1M | 177.6° | 180.0° |
| C1N | C1E | C1O | H1O | 177.6° | 179.7° |
| C1L | C1O | C1E | H1O | 180.0° | 180.0° |
| C1L | C1O | C1E | S1B | 179.1° | 180.0° |
| C1O | C1E | S1B | O1H | 22.0° | 23.8° |
| C1O | C1E | S1B | O1I | 96.6° | 156.7° |
| C1O | C1E | S1B | N1K | 143.3° | 89.8° |
| C1O | C1E | C1N | H1N | 177.1° | 179.7° |
| C1E | C1O | C1L | H1L | 178.6° | 180.0° |
| C1E | S1B | O1H | O1I | 126.2° | 122.9° |
| C1E | S1B | O1H | N1K | 113.6° | 114.1° |
| C1E | S1B | O1I | N1K | 115.6° | 114.1° |
| S1B | C1E | C1N | H1N | 0.2° | 0.0° |
| S1B | C1E | C1O | H1O | 0.9° | 0.0° |
| C1E | S1B | N1K | HN1K | 57.6° | 150.0° |
| C1E | S1B | N1K | HN1A | 62.4° | 30.0° |
| O1H | S1B | O1I | N1K | 122.7° | 123.0° |
| O1H | S1B | N1K | HN1K | 60.9° | 36.5° |
| O1H | S1B | N1K | HN1A | 179.1° | 143.5° |
| O1I | S1B | N1K | HN1K | 177.5° | 96.5° |
| O1I | S1B | N1K | HN1A | 62.5° | 83.5° |
| S1B | N1K | HN1K | HN1A | 120.0° | 180.0° |
| H1S | C1S | C1V | H1V | 0.9° | 0.3° |
| H1U | C1U | C1T | H1T | 0.3° | 0.0° |
| H1W | C1W | H1WA | H1WB | 120.0° | 120.0° |
| H1M | C1M | C1N | H1N | 2.4° | 0.0° |
| H1L | C1L | C1O | H1O | 1.4° | 0.0° |






