5NE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1B | C1A | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C1C | sing | 1.36Å | 1.40Å | Aromatic |
| C1A | C1F | sing | 1.36Å | 1.40Å | Aromatic |
| C1O | C1C | sing | 1.51Å | 1.51Å | |
| C1C | C1D | doub | 1.41Å | 1.46Å | Aromatic |
| C1F | C1E | doub | 1.40Å | 1.39Å | Aromatic |
| C1D | C1E | sing | 1.42Å | 1.47Å | Aromatic |
| C1D | C1G | sing | 1.41Å | 1.39Å | Aromatic |
| C1E | C1J | sing | 1.46Å | 1.48Å | Aromatic |
| C1G | C1H | doub | 1.36Å | 1.39Å | Aromatic |
| C1J | C1L | sing | 1.47Å | 1.49Å | |
| C1J | C1I | doub | 1.39Å | 1.39Å | Aromatic |
| O1N | C1L | doub | 1.22Å | 1.25Å | |
| C1L | O1M | sing | 1.35Å | 1.24Å | |
| C1H | C1I | sing | 1.39Å | 1.40Å | Aromatic |
| O1M | H1 | sing | 0.97Å | 0.95Å | |
| C1F | H2 | sing | 1.08Å | 1.08Å | |
| C1A | H3 | sing | 1.08Å | 1.08Å | |
| C1I | H4 | sing | 1.08Å | 1.08Å | |
| C1H | H5 | sing | 1.08Å | 1.08Å | |
| C1G | H6 | sing | 1.08Å | 1.08Å | |
| C1O | H7 | sing | 1.09Å | 1.10Å | |
| C1O | H8 | sing | 1.09Å | 1.10Å | |
| C1O | H9 | sing | 1.09Å | 1.10Å | |
| C1B | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1A | C1B | C1C | 121.2° | 121.1° |
| C1B | C1A | C1F | 121.9° | 120.8° |
| C1B | C1A | H3 | 119.0° | 119.6° |
| C1A | C1B | H10 | 119.4° | 119.5° |
| C1B | C1C | C1O | 124.2° | 120.2° |
| C1B | C1C | C1D | 118.6° | 119.6° |
| C1C | C1B | H10 | 119.4° | 119.5° |
| C1A | C1F | C1E | 120.0° | 119.6° |
| C1A | C1F | H2 | 120.0° | 120.1° |
| C1F | C1A | H3 | 119.0° | 119.5° |
| C1O | C1C | C1D | 117.1° | 120.2° |
| C1C | C1O | H7 | 109.5° | 109.4° |
| C1C | C1O | H8 | 109.4° | 109.4° |
| C1C | C1O | H9 | 109.5° | 109.5° |
| C1C | C1D | C1E | 118.4° | 119.2° |
| C1C | C1D | C1G | 120.0° | 121.3° |
| C1F | C1E | C1D | 119.9° | 119.7° |
| C1F | C1E | C1J | 123.6° | 121.5° |
| C1E | C1F | H2 | 120.0° | 120.2° |
| C1E | C1D | C1G | 121.6° | 119.5° |
| C1D | C1E | C1J | 116.5° | 118.9° |
| C1D | C1G | C1H | 119.5° | 120.7° |
| C1D | C1G | H6 | 120.2° | 119.6° |
| C1E | C1J | C1L | 120.8° | 120.7° |
| C1E | C1J | C1I | 118.9° | 118.6° |
| C1G | C1H | C1I | 121.8° | 121.9° |
| C1G | C1H | H5 | 119.1° | 119.0° |
| C1H | C1G | H6 | 120.3° | 119.7° |
| C1L | C1J | C1I | 120.3° | 120.7° |
| C1J | C1L | O1N | 116.4° | 120.0° |
| C1J | C1L | O1M | 120.9° | 120.0° |
| C1J | C1I | C1H | 121.7° | 120.6° |
| C1J | C1I | H4 | 119.2° | 119.7° |
| O1N | C1L | O1M | 122.7° | 120.0° |
| C1L | O1M | H1 | 109.5° | 117.0° |
| C1H | C1I | H4 | 119.2° | 119.7° |
| C1I | C1H | H5 | 119.1° | 119.1° |
| H7 | C1O | H8 | 109.5° | 109.5° |
| H7 | C1O | H9 | 109.5° | 109.5° |
| H8 | C1O | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1A | C1B | C1C | H10 | 180.0° | 180.0° |
| C1B | C1A | C1F | H3 | 180.0° | 180.0° |
| C1A | C1B | C1C | C1O | 180.0° | 180.0° |
| C1A | C1B | C1C | C1D | 0.6° | 0.0° |
| C1B | C1A | C1F | C1E | 0.5° | 0.0° |
| C1B | C1A | C1F | H2 | 179.5° | 180.0° |
| C1C | C1B | C1A | C1F | 0.1° | 0.0° |
| C1B | C1C | C1O | C1D | 179.5° | 180.0° |
| C1B | C1C | C1D | C1E | 0.4° | 0.0° |
| C1B | C1C | C1D | C1G | 179.8° | 179.9° |
| C1C | C1B | C1A | H3 | 179.9° | 180.0° |
| C1B | C1C | C1O | H7 | 89.7° | 90.0° |
| C1B | C1C | C1O | H8 | 150.3° | 30.0° |
| C1B | C1C | C1O | H9 | 30.3° | 149.9° |
| C1A | C1F | C1E | H2 | 180.0° | 180.0° |
| C1A | C1F | C1E | C1D | 0.6° | 0.0° |
| C1A | C1F | C1E | C1J | 179.7° | 180.0° |
| C1F | C1A | C1B | H10 | 179.9° | 180.0° |
| C1O | C1C | C1D | C1E | 179.9° | 180.0° |
| C1O | C1C | C1D | C1G | 0.3° | 0.0° |
| C1C | C1O | H7 | H8 | 120.0° | 119.9° |
| C1C | C1O | H7 | H9 | 120.0° | 120.0° |
| C1C | C1O | H8 | H9 | 120.0° | 120.0° |
| C1O | C1C | C1B | H10 | 0.0° | 0.0° |
| C1C | C1D | C1E | C1F | 0.1° | 0.0° |
| C1C | C1D | C1E | C1G | 179.8° | 180.0° |
| C1C | C1D | C1E | C1J | 179.8° | 180.0° |
| C1C | C1D | C1G | C1H | 179.5° | 179.8° |
| C1C | C1D | C1G | H6 | 0.6° | 0.0° |
| C1D | C1C | C1O | H7 | 89.8° | 90.0° |
| C1D | C1C | C1O | H8 | 30.2° | 150.0° |
| C1D | C1C | C1O | H9 | 150.2° | 30.0° |
| C1D | C1C | C1B | H10 | 179.5° | 180.0° |
| C1F | C1E | C1D | C1J | 179.7° | 180.0° |
| C1F | C1E | C1D | C1G | 179.6° | 180.0° |
| C1F | C1E | C1J | C1L | 1.4° | 0.1° |
| C1F | C1E | C1J | C1I | 179.3° | 179.7° |
| C1E | C1F | C1A | H3 | 179.5° | 180.0° |
| C1E | C1D | C1G | C1H | 0.3° | 0.2° |
| C1D | C1E | C1J | C1L | 178.3° | 180.0° |
| C1D | C1E | C1J | C1I | 0.4° | 0.3° |
| C1D | C1E | C1F | H2 | 179.4° | 180.0° |
| C1E | C1D | C1G | H6 | 179.7° | 180.0° |
| C1G | C1D | C1E | C1J | 0.1° | 0.1° |
| C1D | C1G | C1H | H6 | 180.0° | 179.8° |
| C1D | C1G | C1H | C1I | 0.3° | 0.1° |
| C1D | C1G | C1H | H5 | 179.6° | 179.7° |
| C1E | C1J | C1L | C1I | 177.8° | 179.6° |
| C1E | C1J | C1L | O1N | 58.1° | 5.4° |
| C1E | C1J | C1L | O1M | 123.9° | 174.3° |
| C1E | C1J | C1I | C1H | 0.4° | 0.3° |
| C1J | C1E | C1F | H2 | 0.3° | 0.0° |
| C1E | C1J | C1I | H4 | 179.6° | 179.7° |
| C1G | C1H | C1I | C1J | 0.0° | 0.1° |
| C1G | C1H | C1I | H5 | 180.0° | 179.9° |
| C1G | C1H | C1I | H4 | 179.9° | 180.0° |
| C1J | C1L | O1N | O1M | 178.0° | 179.7° |
| C1L | C1J | C1I | C1H | 178.3° | 180.0° |
| C1J | C1L | O1M | H1 | 177.9° | 179.8° |
| C1L | C1J | C1I | H4 | 1.7° | 0.1° |
| C1I | C1J | C1L | O1N | 119.7° | 174.3° |
| C1I | C1J | C1L | O1M | 58.3° | 6.1° |
| C1J | C1I | C1H | H4 | 180.0° | 179.9° |
| C1J | C1I | C1H | H5 | 180.0° | 180.0° |
| O1N | C1L | O1M | H1 | 0.0° | 0.1° |
| C1I | C1H | C1G | H6 | 179.7° | 180.0° |
| H2 | C1F | C1A | H3 | 0.5° | 0.0° |
| H3 | C1A | C1B | H10 | 0.1° | 0.0° |
| H4 | C1I | C1H | H5 | 0.0° | 0.1° |
| H5 | C1H | C1G | H6 | 0.4° | 0.1° |
| H7 | C1O | H8 | H9 | 120.0° | 120.1° |
