R17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3A | C2A | doub | 1.31Å | 1.33Å | |
| C3A | H3A1 | sing | 1.08Å | 1.06Å | |
| C3A | H3A2 | sing | 1.08Å | 1.06Å | |
| C2A | C1A | sing | 1.51Å | 1.51Å | |
| C2A | H2A | sing | 1.08Å | 1.06Å | |
| C1A | N1 | sing | 1.47Å | 1.49Å | |
| C1A | H1A1 | sing | 1.09Å | 1.10Å | |
| C1A | H1A2 | sing | 1.09Å | 1.10Å | |
| N1 | C1B | sing | 1.47Å | 1.50Å | |
| N1 | C1E | sing | 1.47Å | 1.50Å | |
| C1B | C2B | sing | 1.51Å | 1.52Å | |
| C1B | H1B1 | sing | 1.09Å | 1.10Å | |
| C1B | H1B2 | sing | 1.09Å | 1.10Å | |
| C2B | C3B | doub | 1.31Å | 1.33Å | |
| C2B | H2B | sing | 1.08Å | 1.06Å | |
| C3B | C4B | sing | 1.51Å | 1.50Å | |
| C3B | H3B | sing | 1.08Å | 1.06Å | |
| C4B | O5B | sing | 1.43Å | 1.45Å | |
| C4B | H4B1 | sing | 1.09Å | 1.10Å | |
| C4B | H4B2 | sing | 1.09Å | 1.10Å | |
| O5B | C6C | sing | 1.36Å | 1.42Å | |
| C6C | C7C | doub | 1.38Å | 1.43Å | Aromatic |
| C6C | C5C | sing | 1.39Å | 1.42Å | Aromatic |
| C7C | C7P | sing | 1.39Å | 1.41Å | Aromatic |
| C7C | H7C | sing | 1.08Å | 1.06Å | |
| C7P | O1C | sing | 1.35Å | 1.33Å | Aromatic |
| C7P | C3P | doub | 1.40Å | 1.42Å | Aromatic |
| O1C | C2C | sing | 1.34Å | 1.37Å | Aromatic |
| C2C | C3C | doub | 1.35Å | 1.34Å | Aromatic |
| C2C | H2C | sing | 1.08Å | 1.06Å | |
| C3C | C3P | sing | 1.48Å | 1.45Å | Aromatic |
| C3C | C1D | sing | 1.48Å | 1.49Å | Aromatic |
| C3P | C4C | sing | 1.39Å | 1.41Å | Aromatic |
| C4C | C5C | doub | 1.37Å | 1.44Å | Aromatic |
| C4C | H4C | sing | 1.08Å | 1.06Å | |
| C5C | H5C | sing | 1.08Å | 1.06Å | |
| C1D | C2D | doub | 1.39Å | 1.42Å | Aromatic |
| C1D | C6D | sing | 1.39Å | 1.42Å | Aromatic |
| C2D | C3D | sing | 1.38Å | 1.41Å | Aromatic |
| C2D | H2D | sing | 1.08Å | 1.06Å | |
| C3D | C4D | doub | 1.38Å | 1.40Å | Aromatic |
| C3D | H3D | sing | 1.08Å | 1.06Å | |
| C4D | C5D | sing | 1.38Å | 1.43Å | Aromatic |
| C4D | BR25 | sing | 1.89Å | 1.84Å | |
| C5D | C6D | doub | 1.38Å | 1.41Å | Aromatic |
| C5D | H5D | sing | 1.08Å | 1.06Å | |
| C6D | H6D | sing | 1.08Å | 1.06Å | |
| C1E | H1E1 | sing | 1.09Å | 1.10Å | |
| C1E | H1E2 | sing | 1.09Å | 1.10Å | |
| C1E | H1E3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C3A | H3A1 | 120.0° | 120.0° |
| C2A | C3A | H3A2 | 120.0° | 120.0° |
| C3A | C2A | C1A | 123.1° | 120.0° |
| C3A | C2A | H2A | 118.5° | 119.9° |
| H3A1 | C3A | H3A2 | 120.0° | 120.0° |
| C1A | C2A | H2A | 118.4° | 120.0° |
| C2A | C1A | N1 | 111.9° | 109.6° |
| C2A | C1A | H1A1 | 108.9° | 109.5° |
| C2A | C1A | H1A2 | 108.1° | 109.5° |
| N1 | C1A | H1A1 | 108.9° | 109.4° |
| N1 | C1A | H1A2 | 108.1° | 109.5° |
| C1A | N1 | C1B | 111.7° | 106.7° |
| C1A | N1 | C1E | 110.2° | 106.7° |
| H1A1 | C1A | H1A2 | 111.1° | 109.4° |
| C1B | N1 | C1E | 111.9° | 106.7° |
| N1 | C1B | C2B | 115.1° | 109.5° |
| N1 | C1B | H1B1 | 108.1° | 109.5° |
| N1 | C1B | H1B2 | 106.2° | 109.5° |
| N1 | C1E | H1E1 | 109.5° | 109.5° |
| N1 | C1E | H1E2 | 109.4° | 109.5° |
| N1 | C1E | H1E3 | 109.4° | 109.5° |
| C2B | C1B | H1B1 | 108.1° | 109.5° |
| C2B | C1B | H1B2 | 106.2° | 109.4° |
| C1B | C2B | C3B | 124.2° | 120.0° |
| C1B | C2B | H2B | 117.9° | 120.0° |
| H1B1 | C1B | H1B2 | 113.4° | 109.6° |
| C3B | C2B | H2B | 117.9° | 120.0° |
| C2B | C3B | C4B | 122.5° | 120.0° |
| C2B | C3B | H3B | 118.7° | 120.0° |
| C4B | C3B | H3B | 118.7° | 120.0° |
| C3B | C4B | O5B | 109.1° | 109.4° |
| C3B | C4B | H4B1 | 109.6° | 109.5° |
| C3B | C4B | H4B2 | 109.7° | 109.5° |
| O5B | C4B | H4B1 | 109.6° | 109.4° |
| O5B | C4B | H4B2 | 109.7° | 109.5° |
| C4B | O5B | C6C | 116.2° | 106.8° |
| H4B1 | C4B | H4B2 | 109.2° | 109.5° |
| O5B | C6C | C7C | 121.3° | 119.7° |
| O5B | C6C | C5C | 119.2° | 119.8° |
| C7C | C6C | C5C | 119.6° | 120.5° |
| C6C | C7C | C7P | 117.4° | 119.8° |
| C6C | C7C | H7C | 121.3° | 120.1° |
| C6C | C5C | C4C | 121.6° | 120.3° |
| C6C | C5C | H5C | 119.2° | 119.8° |
| C7P | C7C | H7C | 121.3° | 120.1° |
| C7C | C7P | O1C | 127.4° | 133.2° |
| C7C | C7P | C3P | 123.8° | 119.2° |
| O1C | C7P | C3P | 108.8° | 107.6° |
| C7P | O1C | C2C | 108.6° | 111.1° |
| C7P | C3P | C3C | 105.9° | 105.5° |
| C7P | C3P | C4C | 119.1° | 120.4° |
| O1C | C2C | C3C | 111.3° | 110.0° |
| O1C | C2C | H2C | 124.3° | 125.0° |
| C3C | C2C | H2C | 124.3° | 125.0° |
| C2C | C3C | C3P | 105.4° | 105.9° |
| C2C | C3C | C1D | 124.8° | 127.0° |
| C3P | C3C | C1D | 129.7° | 127.1° |
| C3C | C3P | C4C | 135.0° | 134.2° |
| C3C | C1D | C2D | 118.3° | 120.1° |
| C3C | C1D | C6D | 121.6° | 120.1° |
| C3P | C4C | C5C | 118.5° | 119.8° |
| C3P | C4C | H4C | 120.7° | 120.1° |
| C5C | C4C | H4C | 120.7° | 120.1° |
| C4C | C5C | H5C | 119.2° | 119.8° |
| C2D | C1D | C6D | 120.1° | 119.8° |
| C1D | C2D | C3D | 120.2° | 119.9° |
| C1D | C2D | H2D | 119.9° | 120.0° |
| C1D | C6D | C5D | 119.6° | 119.8° |
| C1D | C6D | H6D | 120.2° | 120.1° |
| C3D | C2D | H2D | 119.9° | 120.1° |
| C2D | C3D | C4D | 119.8° | 120.1° |
| C2D | C3D | H3D | 120.1° | 120.0° |
| C4D | C3D | H3D | 120.1° | 120.0° |
| C3D | C4D | C5D | 120.7° | 120.2° |
| C3D | C4D | BR25 | 119.1° | 119.9° |
| C5D | C4D | BR25 | 120.2° | 119.9° |
| C4D | C5D | C6D | 119.5° | 120.1° |
| C4D | C5D | H5D | 120.2° | 119.9° |
| C6D | C5D | H5D | 120.3° | 119.9° |
| C5D | C6D | H6D | 120.2° | 120.1° |
| H1E1 | C1E | H1E2 | 109.5° | 109.5° |
| H1E1 | C1E | H1E3 | 109.5° | 109.5° |
| H1E2 | C1E | H1E3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C3A | H3A1 | H3A2 | 180.0° | 179.9° |
| C3A | C2A | C1A | H2A | 180.0° | 180.0° |
| C3A | C2A | C1A | N1 | 141.0° | 120.0° |
| C3A | C2A | C1A | H1A1 | 20.6° | 0.0° |
| C3A | C2A | C1A | H1A2 | 100.2° | 120.0° |
| H3A1 | C3A | C2A | C1A | 0.0° | 179.9° |
| H3A1 | C3A | C2A | H2A | 180.0° | 0.0° |
| H3A2 | C3A | C2A | C1A | 180.0° | 0.0° |
| H3A2 | C3A | C2A | H2A | 0.0° | 179.9° |
| C2A | C1A | N1 | H1A1 | 120.4° | 120.0° |
| C2A | C1A | N1 | H1A2 | 118.8° | 120.1° |
| C2A | C1A | H1A1 | H1A2 | 118.9° | 120.0° |
| C2A | C1A | N1 | C1B | 75.9° | 180.0° |
| C2A | C1A | N1 | C1E | 159.2° | 66.2° |
| H2A | C2A | C1A | N1 | 39.1° | 60.0° |
| H2A | C2A | C1A | H1A1 | 159.4° | 180.0° |
| H2A | C2A | C1A | H1A2 | 79.8° | 60.1° |
| N1 | C1A | H1A1 | H1A2 | 118.9° | 119.9° |
| C1A | N1 | C1B | C1E | 124.0° | 113.8° |
| C1A | N1 | C1B | C2B | 79.2° | 180.0° |
| C1A | N1 | C1B | H1B1 | 160.0° | 60.0° |
| C1A | N1 | C1B | H1B2 | 37.9° | 60.0° |
| C1A | N1 | C1E | H1E1 | 162.4° | 180.0° |
| C1A | N1 | C1E | H1E2 | 42.5° | 60.0° |
| C1A | N1 | C1E | H1E3 | 77.6° | 60.0° |
| H1A1 | C1A | N1 | C1B | 44.5° | 60.0° |
| H1A1 | C1A | N1 | C1E | 80.4° | 53.8° |
| H1A2 | C1A | N1 | C1B | 165.3° | 60.0° |
| H1A2 | C1A | N1 | C1E | 40.4° | 173.7° |
| N1 | C1B | C2B | H1B1 | 120.8° | 120.0° |
| N1 | C1B | C2B | H1B2 | 117.2° | 120.0° |
| N1 | C1B | H1B1 | H1B2 | 117.5° | 120.0° |
| N1 | C1B | C2B | C3B | 94.3° | 119.9° |
| N1 | C1B | C2B | H2B | 85.7° | 60.0° |
| C1B | N1 | C1E | H1E1 | 37.6° | 66.2° |
| C1B | N1 | C1E | H1E2 | 82.4° | 53.8° |
| C1B | N1 | C1E | H1E3 | 157.6° | 173.8° |
| C1E | N1 | C1B | C2B | 44.8° | 66.2° |
| C1E | N1 | C1B | H1B1 | 76.0° | 173.8° |
| C1E | N1 | C1B | H1B2 | 161.9° | 53.7° |
| N1 | C1E | H1E1 | H1E2 | 120.0° | 120.0° |
| N1 | C1E | H1E1 | H1E3 | 120.0° | 120.0° |
| N1 | C1E | H1E2 | H1E3 | 120.0° | 120.0° |
| C2B | C1B | H1B1 | H1B2 | 117.4° | 120.0° |
| C1B | C2B | C3B | H2B | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 179.8° | 180.0° |
| C1B | C2B | C3B | H3B | 0.2° | 0.1° |
| H1B1 | C1B | C2B | C3B | 144.8° | 0.0° |
| H1B1 | C1B | C2B | H2B | 35.2° | 179.9° |
| H1B2 | C1B | C2B | C3B | 22.8° | 120.1° |
| H1B2 | C1B | C2B | H2B | 157.2° | 60.0° |
| C2B | C3B | C4B | H3B | 180.0° | 179.8° |
| C2B | C3B | C4B | O5B | 81.2° | 120.1° |
| C2B | C3B | C4B | H4B1 | 38.7° | 120.0° |
| C2B | C3B | C4B | H4B2 | 158.6° | 0.1° |
| H2B | C2B | C3B | C4B | 0.2° | 0.1° |
| H2B | C2B | C3B | H3B | 179.8° | 180.0° |
| C3B | C4B | O5B | H4B1 | 119.9° | 119.9° |
| C3B | C4B | O5B | H4B2 | 120.2° | 120.0° |
| C3B | C4B | H4B1 | H4B2 | 120.1° | 120.1° |
| C3B | C4B | O5B | C6C | 155.6° | 180.0° |
| H3B | C3B | C4B | O5B | 98.7° | 60.1° |
| H3B | C3B | C4B | H4B1 | 141.3° | 59.8° |
| H3B | C3B | C4B | H4B2 | 21.5° | 179.9° |
| O5B | C4B | H4B1 | H4B2 | 120.2° | 120.0° |
| C4B | O5B | C6C | C7C | 26.2° | 179.8° |
| C4B | O5B | C6C | C5C | 154.0° | 0.1° |
| H4B1 | C4B | O5B | C6C | 84.5° | 60.1° |
| H4B2 | C4B | O5B | C6C | 35.4° | 60.0° |
| O5B | C6C | C7C | C5C | 179.8° | 179.8° |
| O5B | C6C | C7C | C7P | 179.7° | 179.8° |
| O5B | C6C | C7C | H7C | 0.3° | 0.2° |
| O5B | C6C | C5C | C4C | 179.7° | 180.0° |
| O5B | C6C | C5C | H5C | 0.4° | 0.0° |
| C6C | C7C | C7P | H7C | 180.0° | 179.6° |
| C6C | C7C | C7P | O1C | 179.9° | 179.8° |
| C6C | C7C | C7P | C3P | 0.1° | 0.4° |
| C7C | C6C | C5C | C4C | 0.1° | 0.2° |
| C7C | C6C | C5C | H5C | 179.8° | 179.9° |
| C5C | C6C | C7C | C7P | 0.1° | 0.4° |
| C5C | C6C | C7C | H7C | 179.9° | 180.0° |
| C6C | C5C | C4C | C3P | 0.0° | 0.1° |
| C6C | C5C | C4C | H5C | 180.0° | 180.0° |
| C6C | C5C | C4C | H4C | 180.0° | 180.0° |
| C7C | C7P | O1C | C3P | 179.8° | 179.8° |
| C7C | C7P | O1C | C2C | 179.5° | 179.7° |
| C7C | C7P | C3P | C3C | 179.4° | 179.8° |
| C7C | C7P | C3P | C4C | 0.2° | 0.1° |
| H7C | C7C | C7P | O1C | 0.1° | 0.3° |
| H7C | C7C | C7P | C3P | 179.9° | 180.0° |
| C7P | O1C | C2C | C3C | 0.1° | 0.0° |
| C7P | O1C | C2C | H2C | 179.9° | 180.0° |
| O1C | C7P | C3P | C3C | 0.4° | 0.0° |
| O1C | C7P | C3P | C4C | 180.0° | 180.0° |
| C3P | C7P | O1C | C2C | 0.3° | 0.0° |
| C7P | C3P | C3C | C2C | 0.3° | 0.0° |
| C7P | C3P | C3C | C4C | 179.6° | 179.9° |
| C7P | C3P | C3C | C1D | 179.1° | 180.0° |
| C7P | C3P | C4C | C5C | 0.1° | 0.1° |
| C7P | C3P | C4C | H4C | 179.9° | 180.0° |
| O1C | C2C | C3C | H2C | 180.0° | 180.0° |
| O1C | C2C | C3C | C3P | 0.2° | 0.0° |
| O1C | C2C | C3C | C1D | 179.3° | 180.0° |
| C2C | C3C | C3P | C1D | 179.4° | 180.0° |
| C2C | C3C | C3P | C4C | 179.9° | 179.9° |
| C2C | C3C | C1D | C2D | 42.2° | 60.0° |
| C2C | C3C | C1D | C6D | 138.1° | 120.3° |
| H2C | C2C | C3C | C3P | 179.8° | 180.0° |
| H2C | C2C | C3C | C1D | 0.7° | 0.0° |
| C3C | C3P | C4C | C5C | 179.4° | 180.0° |
| C3C | C3P | C4C | H4C | 0.6° | 0.1° |
| C3P | C3C | C1D | C2D | 137.1° | 120.0° |
| C3P | C3C | C1D | C6D | 42.6° | 59.7° |
| C1D | C3C | C3P | C4C | 0.5° | 0.1° |
| C3C | C1D | C2D | C6D | 179.7° | 179.7° |
| C3C | C1D | C2D | C3D | 179.7° | 179.9° |
| C3C | C1D | C2D | H2D | 0.3° | 0.1° |
| C3C | C1D | C6D | C5D | 179.7° | 179.8° |
| C3C | C1D | C6D | H6D | 0.3° | 0.4° |
| C3P | C4C | C5C | H4C | 180.0° | 179.9° |
| C3P | C4C | C5C | H5C | 180.0° | 179.9° |
| H4C | C4C | C5C | H5C | 0.1° | 0.0° |
| C1D | C2D | C3D | H2D | 180.0° | 180.0° |
| C1D | C2D | C3D | C4D | 0.0° | 0.0° |
| C1D | C2D | C3D | H3D | 180.0° | 180.0° |
| C2D | C1D | C6D | C5D | 0.0° | 0.5° |
| C2D | C1D | C6D | H6D | 179.9° | 180.0° |
| C6D | C1D | C2D | C3D | 0.0° | 0.3° |
| C6D | C1D | C2D | H2D | 180.0° | 179.7° |
| C1D | C6D | C5D | C4D | 0.1° | 0.5° |
| C1D | C6D | C5D | H6D | 180.0° | 179.4° |
| C1D | C6D | C5D | H5D | 179.9° | 179.7° |
| C2D | C3D | C4D | H3D | 180.0° | 180.0° |
| C2D | C3D | C4D | C5D | 0.0° | 0.0° |
| C2D | C3D | C4D | BR25 | 179.7° | 179.9° |
| H2D | C2D | C3D | C4D | 180.0° | 180.0° |
| H2D | C2D | C3D | H3D | 0.0° | 0.0° |
| C3D | C4D | C5D | BR25 | 179.6° | 179.9° |
| C3D | C4D | C5D | C6D | 0.0° | 0.3° |
| C3D | C4D | C5D | H5D | 180.0° | 180.0° |
| H3D | C3D | C4D | C5D | 180.0° | 180.0° |
| H3D | C3D | C4D | BR25 | 0.3° | 0.1° |
| C4D | C5D | C6D | H5D | 180.0° | 179.7° |
| C4D | C5D | C6D | H6D | 179.9° | 180.0° |
| BR25 | C4D | C5D | C6D | 179.6° | 179.8° |
| BR25 | C4D | C5D | H5D | 0.4° | 0.1° |
| H5D | C5D | C6D | H6D | 0.1° | 0.3° |
| H1E1 | C1E | H1E2 | H1E3 | 120.0° | 120.0° |
