R04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3A | C2A | doub | 1.31Å | 1.34Å | |
| C3A | H3A1 | sing | 1.08Å | 1.10Å | |
| C3A | H3A2 | sing | 1.08Å | 1.10Å | |
| C2A | C1A | sing | 1.51Å | 1.52Å | |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C1A | N1 | sing | 1.47Å | 1.49Å | |
| C1A | H1A1 | sing | 1.09Å | 1.12Å | |
| C1A | H1A2 | sing | 1.09Å | 1.12Å | |
| N1 | C1B | sing | 1.47Å | 1.51Å | |
| N1 | C1F | sing | 1.47Å | 1.50Å | |
| C1B | C2B | sing | 1.51Å | 1.52Å | |
| C1B | H1B1 | sing | 1.09Å | 1.12Å | |
| C1B | H1B2 | sing | 1.09Å | 1.11Å | |
| C2B | C3B | doub | 1.31Å | 1.35Å | |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | sing | 1.51Å | 1.52Å | |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | O | sing | 1.43Å | 1.45Å | |
| C4B | H4B1 | sing | 1.09Å | 1.11Å | |
| C4B | H4B2 | sing | 1.09Å | 1.11Å | |
| O | C6C | sing | 1.36Å | 1.43Å | |
| C6C | C7C | doub | 1.38Å | 1.44Å | Aromatic |
| C6C | C5C | sing | 1.39Å | 1.43Å | Aromatic |
| C7C | C7P | sing | 1.39Å | 1.41Å | Aromatic |
| C7C | H7C | sing | 1.08Å | 1.10Å | |
| C7P | N1C | sing | 1.37Å | 1.34Å | Aromatic |
| C7P | C3P | doub | 1.41Å | 1.40Å | Aromatic |
| N1C | N2C | sing | 1.40Å | 1.22Å | Aromatic |
| N1C | C1E | sing | 1.46Å | 1.47Å | |
| N2C | C3C | doub | 1.31Å | 1.33Å | Aromatic |
| C3C | C3P | sing | 1.47Å | 1.40Å | Aromatic |
| C3C | C1D | sing | 1.48Å | 1.52Å | Aromatic |
| C3P | C4C | sing | 1.40Å | 1.44Å | Aromatic |
| C4C | C5C | doub | 1.36Å | 1.43Å | Aromatic |
| C4C | H4C | sing | 1.08Å | 1.10Å | |
| C5C | F | sing | 1.35Å | 1.33Å | |
| C1D | C6D | doub | 1.39Å | 1.43Å | Aromatic |
| C1D | C2D | sing | 1.39Å | 1.42Å | Aromatic |
| C6D | C5D | sing | 1.38Å | 1.43Å | Aromatic |
| C6D | H6D | sing | 1.08Å | 1.10Å | |
| C5D | C4D | doub | 1.38Å | 1.43Å | Aromatic |
| C5D | H5D | sing | 1.08Å | 1.10Å | |
| C4D | C3D | sing | 1.38Å | 1.43Å | Aromatic |
| C4D | BR27 | sing | 1.89Å | 1.86Å | |
| C3D | C2D | doub | 1.38Å | 1.41Å | Aromatic |
| C3D | H3D | sing | 1.08Å | 1.10Å | |
| C2D | H2D | sing | 1.08Å | 1.10Å | |
| C1E | H1E1 | sing | 1.09Å | 1.11Å | |
| C1E | H1E2 | sing | 1.09Å | 1.12Å | |
| C1E | H1E3 | sing | 1.09Å | 1.12Å | |
| C1F | H1F1 | sing | 1.09Å | 1.11Å | |
| C1F | H1F2 | sing | 1.09Å | 1.12Å | |
| C1F | H1F3 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C3A | H3A1 | 123.3° | 120.0° |
| C2A | C3A | H3A2 | 118.4° | 120.0° |
| C3A | C2A | C1A | 123.2° | 120.0° |
| C3A | C2A | H2A | 118.4° | 120.0° |
| H3A1 | C3A | H3A2 | 118.4° | 120.0° |
| C1A | C2A | H2A | 118.4° | 120.0° |
| C2A | C1A | N1 | 111.7° | 109.5° |
| C2A | C1A | H1A1 | 111.4° | 109.5° |
| C2A | C1A | H1A2 | 111.4° | 109.4° |
| N1 | C1A | H1A1 | 111.4° | 109.5° |
| N1 | C1A | H1A2 | 111.4° | 109.4° |
| C1A | N1 | C1B | 112.9° | 106.7° |
| C1A | N1 | C1F | 110.9° | 106.7° |
| H1A1 | C1A | H1A2 | 99.0° | 109.4° |
| C1B | N1 | C1F | 111.1° | 106.7° |
| N1 | C1B | C2B | 116.0° | 109.5° |
| N1 | C1B | H1B1 | 109.8° | 109.5° |
| N1 | C1B | H1B2 | 109.8° | 109.5° |
| N1 | C1F | H1F1 | 110.9° | 109.4° |
| N1 | C1F | H1F2 | 111.7° | 109.5° |
| N1 | C1F | H1F3 | 111.7° | 109.5° |
| C2B | C1B | H1B1 | 109.8° | 109.5° |
| C2B | C1B | H1B2 | 109.8° | 109.4° |
| C1B | C2B | C3B | 123.0° | 120.0° |
| C1B | C2B | H2B | 118.5° | 120.0° |
| H1B1 | C1B | H1B2 | 100.3° | 109.5° |
| C3B | C2B | H2B | 118.5° | 120.0° |
| C2B | C3B | C4B | 122.8° | 120.0° |
| C2B | C3B | H3B | 118.6° | 120.0° |
| C4B | C3B | H3B | 118.6° | 120.0° |
| C3B | C4B | O | 109.0° | 109.5° |
| C3B | C4B | H4B1 | 112.4° | 109.4° |
| C3B | C4B | H4B2 | 112.4° | 109.5° |
| O | C4B | H4B1 | 112.4° | 109.4° |
| O | C4B | H4B2 | 112.4° | 109.5° |
| C4B | O | C6C | 117.2° | 106.9° |
| H4B1 | C4B | H4B2 | 98.0° | 109.5° |
| O | C6C | C7C | 121.4° | 119.7° |
| O | C6C | C5C | 118.3° | 119.9° |
| C7C | C6C | C5C | 120.3° | 120.5° |
| C6C | C7C | C7P | 118.6° | 119.7° |
| C6C | C7C | H7C | 120.7° | 120.1° |
| C6C | C5C | C4C | 121.0° | 120.6° |
| C6C | C5C | F | 119.7° | 119.7° |
| C7P | C7C | H7C | 120.7° | 120.2° |
| C7C | C7P | N1C | 128.2° | 133.6° |
| C7C | C7P | C3P | 121.1° | 119.5° |
| N1C | C7P | C3P | 110.7° | 106.9° |
| C7P | N1C | N2C | 108.0° | 109.2° |
| C7P | N1C | C1E | 127.1° | 125.4° |
| C7P | C3P | C3C | 100.2° | 106.3° |
| C7P | C3P | C4C | 121.7° | 119.9° |
| N2C | N1C | C1E | 124.9° | 125.3° |
| N1C | N2C | C3C | 112.9° | 110.0° |
| N1C | C1E | H1E1 | 127.1° | 109.5° |
| N1C | C1E | H1E2 | 106.0° | 109.5° |
| N1C | C1E | H1E3 | 106.0° | 109.4° |
| N2C | C3C | C3P | 108.2° | 107.5° |
| N2C | C3C | C1D | 121.2° | 126.2° |
| C3P | C3C | C1D | 130.7° | 126.3° |
| C3C | C3P | C4C | 138.1° | 133.8° |
| C3C | C1D | C6D | 122.8° | 120.1° |
| C3C | C1D | C2D | 118.1° | 120.1° |
| C3P | C4C | C5C | 117.3° | 119.9° |
| C3P | C4C | H4C | 121.3° | 120.0° |
| C5C | C4C | H4C | 121.4° | 120.1° |
| C4C | C5C | F | 119.3° | 119.7° |
| C6D | C1D | C2D | 119.1° | 119.8° |
| C1D | C6D | C5D | 120.4° | 119.9° |
| C1D | C6D | H6D | 119.8° | 120.1° |
| C1D | C2D | C3D | 120.8° | 119.8° |
| C1D | C2D | H2D | 119.6° | 120.1° |
| C5D | C6D | H6D | 119.8° | 120.0° |
| C6D | C5D | C4D | 119.7° | 120.1° |
| C6D | C5D | H5D | 120.2° | 120.0° |
| C4D | C5D | H5D | 120.1° | 119.9° |
| C5D | C4D | C3D | 119.8° | 120.2° |
| C5D | C4D | BR27 | 120.1° | 119.9° |
| C3D | C4D | BR27 | 120.0° | 119.9° |
| C4D | C3D | C2D | 120.1° | 120.2° |
| C4D | C3D | H3D | 119.9° | 119.9° |
| C2D | C3D | H3D | 119.9° | 119.9° |
| C3D | C2D | H2D | 119.6° | 120.1° |
| H1E1 | C1E | H1E2 | 106.0° | 109.5° |
| H1E1 | C1E | H1E3 | 106.0° | 109.4° |
| H1E2 | C1E | H1E3 | 103.4° | 109.5° |
| H1F1 | C1F | H1F2 | 111.7° | 109.5° |
| H1F1 | C1F | H1F3 | 111.6° | 109.4° |
| H1F2 | C1F | H1F3 | 98.7° | 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 | 46.5° | 120.0° |
| C3A | C2A | C1A | H1A1 | 171.8° | 0.0° |
| C3A | C2A | C1A | H1A2 | 78.7° | 120.0° |
| H3A1 | C3A | C2A | C1A | 180.0° | 179.9° |
| H3A1 | C3A | C2A | H2A | 0.0° | 0.1° |
| H3A2 | C3A | C2A | C1A | 0.0° | 0.1° |
| H3A2 | C3A | C2A | H2A | 180.0° | 179.9° |
| C2A | C1A | N1 | H1A1 | 125.3° | 120.1° |
| C2A | C1A | N1 | H1A2 | 125.3° | 120.0° |
| C2A | C1A | H1A1 | H1A2 | 117.3° | 120.0° |
| C2A | C1A | N1 | C1B | 79.0° | 180.0° |
| C2A | C1A | N1 | C1F | 155.5° | 66.2° |
| H2A | C2A | C1A | N1 | 133.5° | 60.0° |
| H2A | C2A | C1A | H1A1 | 8.2° | 180.0° |
| H2A | C2A | C1A | H1A2 | 101.3° | 60.0° |
| N1 | C1A | H1A1 | H1A2 | 117.3° | 119.9° |
| C1A | N1 | C1B | C1F | 125.4° | 113.7° |
| C1A | N1 | C1B | C2B | 69.7° | 180.0° |
| C1A | N1 | C1B | H1B1 | 165.0° | 60.1° |
| C1A | N1 | C1B | H1B2 | 55.6° | 60.0° |
| C1A | N1 | C1F | H1F1 | 180.0° | 179.9° |
| C1A | N1 | C1F | H1F2 | 54.7° | 60.0° |
| C1A | N1 | C1F | H1F3 | 54.8° | 60.0° |
| H1A1 | C1A | N1 | C1B | 46.3° | 59.9° |
| H1A1 | C1A | N1 | C1F | 79.2° | 53.8° |
| H1A2 | C1A | N1 | C1B | 155.8° | 60.0° |
| H1A2 | C1A | N1 | C1F | 30.3° | 173.8° |
| N1 | C1B | C2B | H1B1 | 125.3° | 120.0° |
| N1 | C1B | C2B | H1B2 | 125.3° | 120.0° |
| N1 | C1B | H1B1 | H1B2 | 115.6° | 120.1° |
| N1 | C1B | C2B | C3B | 125.4° | 120.0° |
| N1 | C1B | C2B | H2B | 54.6° | 60.0° |
| C1B | N1 | C1F | H1F1 | 53.5° | 66.3° |
| C1B | N1 | C1F | H1F2 | 71.8° | 53.8° |
| C1B | N1 | C1F | H1F3 | 178.7° | 173.8° |
| C1F | N1 | C1B | C2B | 55.7° | 66.2° |
| C1F | N1 | C1B | H1B1 | 69.6° | 173.8° |
| C1F | N1 | C1B | H1B2 | 179.0° | 53.8° |
| N1 | C1F | H1F1 | H1F2 | 125.3° | 120.1° |
| N1 | C1F | H1F1 | H1F3 | 125.3° | 120.0° |
| N1 | C1F | H1F2 | H1F3 | 117.6° | 120.0° |
| C2B | C1B | H1B1 | H1B2 | 115.6° | 120.0° |
| C1B | C2B | C3B | H2B | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 179.5° | 180.0° |
| C1B | C2B | C3B | H3B | 0.5° | 0.0° |
| H1B1 | C1B | C2B | C3B | 109.4° | 0.0° |
| H1B1 | C1B | C2B | H2B | 70.6° | 180.0° |
| H1B2 | C1B | C2B | C3B | 0.1° | 120.0° |
| H1B2 | C1B | C2B | H2B | 179.9° | 60.0° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | O | 148.0° | 120.0° |
| C2B | C3B | C4B | H4B1 | 86.7° | 120.1° |
| C2B | C3B | C4B | H4B2 | 22.7° | 0.0° |
| H2B | C2B | C3B | C4B | 0.5° | 0.1° |
| H2B | C2B | C3B | H3B | 179.5° | 180.0° |
| C3B | C4B | O | H4B1 | 125.3° | 119.9° |
| C3B | C4B | O | H4B2 | 125.3° | 120.1° |
| C3B | C4B | H4B1 | H4B2 | 118.3° | 120.1° |
| C3B | C4B | O | C6C | 96.6° | 180.0° |
| H3B | C3B | C4B | O | 32.1° | 59.9° |
| H3B | C3B | C4B | H4B1 | 93.2° | 60.0° |
| H3B | C3B | C4B | H4B2 | 157.3° | 180.0° |
| O | C4B | H4B1 | H4B2 | 118.3° | 120.0° |
| C4B | O | C6C | C7C | 5.4° | 0.1° |
| C4B | O | C6C | C5C | 174.6° | 179.7° |
| H4B1 | C4B | O | C6C | 138.2° | 60.1° |
| H4B2 | C4B | O | C6C | 28.7° | 59.9° |
| O | C6C | C7C | C5C | 179.9° | 179.8° |
| O | C6C | C7C | C7P | 179.7° | 180.0° |
| O | C6C | C7C | H7C | 0.3° | 0.0° |
| O | C6C | C5C | C4C | 179.8° | 179.7° |
| O | C6C | C5C | F | 0.1° | 0.3° |
| C6C | C7C | C7P | H7C | 180.0° | 180.0° |
| C6C | C7C | C7P | N1C | 180.0° | 180.0° |
| C6C | C7C | C7P | C3P | 0.2° | 0.0° |
| C7C | C6C | C5C | C4C | 0.2° | 0.6° |
| C7C | C6C | C5C | F | 179.9° | 180.0° |
| C5C | C6C | C7C | C7P | 0.3° | 0.3° |
| C5C | C6C | C7C | H7C | 179.8° | 179.7° |
| C6C | C5C | C4C | C3P | 0.0° | 0.6° |
| C6C | C5C | C4C | F | 179.9° | 179.4° |
| C6C | C5C | C4C | H4C | 180.0° | 179.7° |
| C7C | C7P | N1C | C3P | 179.8° | 180.0° |
| C7C | C7P | N1C | N2C | 180.0° | 180.0° |
| C7C | C7P | N1C | C1E | 0.2° | 0.1° |
| C7C | C7P | C3P | C3C | 180.0° | 180.0° |
| C7C | C7P | C3P | C4C | 0.0° | 0.0° |
| H7C | C7C | C7P | N1C | 0.0° | 0.0° |
| H7C | C7C | C7P | C3P | 179.9° | 180.0° |
| C7P | N1C | N2C | C1E | 179.8° | 180.0° |
| C7P | N1C | N2C | C3C | 0.1° | 0.0° |
| N1C | C7P | C3P | C3C | 0.2° | 0.0° |
| N1C | C7P | C3P | C4C | 179.8° | 179.9° |
| C7P | N1C | C1E | H1E1 | 180.0° | 89.9° |
| C7P | N1C | C1E | H1E2 | 54.8° | 150.0° |
| C7P | N1C | C1E | H1E3 | 54.7° | 30.0° |
| C3P | C7P | N1C | N2C | 0.2° | 0.0° |
| C3P | C7P | N1C | C1E | 180.0° | 180.0° |
| C7P | C3P | C3C | N2C | 0.1° | 0.0° |
| C7P | C3P | C3C | C4C | 180.0° | 179.9° |
| C7P | C3P | C3C | C1D | 179.9° | 180.0° |
| C7P | C3P | C4C | C5C | 0.1° | 0.3° |
| C7P | C3P | C4C | H4C | 179.9° | 180.0° |
| N1C | N2C | C3C | C3P | 0.0° | 0.0° |
| N1C | N2C | C3C | C1D | 180.0° | 180.0° |
| N2C | N1C | C1E | H1E1 | 0.2° | 90.0° |
| N2C | N1C | C1E | H1E2 | 125.5° | 30.1° |
| N2C | N1C | C1E | H1E3 | 125.0° | 150.1° |
| C1E | N1C | N2C | C3C | 179.9° | 180.0° |
| N1C | C1E | H1E1 | H1E2 | 125.3° | 120.1° |
| N1C | C1E | H1E1 | H1E3 | 125.2° | 119.9° |
| N1C | C1E | H1E2 | H1E3 | 111.3° | 120.0° |
| N2C | C3C | C3P | C1D | 180.0° | 180.0° |
| N2C | C3C | C3P | C4C | 179.9° | 179.9° |
| N2C | C3C | C1D | C6D | 160.0° | 139.7° |
| N2C | C3C | C1D | C2D | 19.9° | 40.0° |
| C3C | C3P | C4C | C5C | 179.9° | 179.8° |
| C3C | C3P | C4C | H4C | 0.1° | 0.1° |
| C3P | C3C | C1D | C6D | 20.0° | 40.3° |
| C3P | C3C | C1D | C2D | 160.1° | 140.1° |
| C1D | C3C | C3P | C4C | 0.1° | 0.1° |
| C3C | C1D | C6D | C2D | 179.9° | 179.7° |
| C3C | C1D | C6D | C5D | 180.0° | 179.7° |
| C3C | C1D | C6D | H6D | 0.0° | 0.3° |
| C3C | C1D | C2D | C3D | 179.9° | 180.0° |
| C3C | C1D | C2D | H2D | 0.0° | 0.1° |
| C3P | C4C | C5C | H4C | 180.0° | 179.7° |
| C3P | C4C | C5C | F | 179.9° | 180.0° |
| H4C | C4C | C5C | F | 0.1° | 0.3° |
| C1D | C6D | C5D | H6D | 180.0° | 179.4° |
| C1D | C6D | C5D | C4D | 0.1° | 0.6° |
| C1D | C6D | C5D | H5D | 179.9° | 179.7° |
| C6D | C1D | C2D | C3D | 0.0° | 0.4° |
| C6D | C1D | C2D | H2D | 179.9° | 179.8° |
| C2D | C1D | C6D | C5D | 0.1° | 0.6° |
| C2D | C1D | C6D | H6D | 179.9° | 180.0° |
| C1D | C2D | C3D | C4D | 0.1° | 0.1° |
| C1D | C2D | C3D | H2D | 180.0° | 179.9° |
| C1D | C2D | C3D | H3D | 180.0° | 180.0° |
| C6D | C5D | C4D | H5D | 180.0° | 179.7° |
| C6D | C5D | C4D | C3D | 0.0° | 0.3° |
| C6D | C5D | C4D | BR27 | 179.9° | 179.7° |
| H6D | C6D | C5D | C4D | 179.9° | 180.0° |
| H6D | C6D | C5D | H5D | 0.1° | 0.3° |
| C5D | C4D | C3D | BR27 | 179.9° | 180.0° |
| C5D | C4D | C3D | C2D | 0.1° | 0.0° |
| C5D | C4D | C3D | H3D | 180.0° | 180.0° |
| H5D | C5D | C4D | C3D | 180.0° | 180.0° |
| H5D | C5D | C4D | BR27 | 0.1° | 0.0° |
| C4D | C3D | C2D | H3D | 180.0° | 180.0° |
| C4D | C3D | C2D | H2D | 180.0° | 180.0° |
| BR27 | C4D | C3D | C2D | 179.8° | 179.9° |
| BR27 | C4D | C3D | H3D | 0.1° | 0.0° |
| H3D | C3D | C2D | H2D | 0.0° | 0.1° |
| H1E1 | C1E | H1E2 | H1E3 | 111.3° | 119.9° |
| H1F1 | C1F | H1F2 | H1F3 | 117.6° | 120.0° |
