REE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| N2 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C5 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 119.1° | 120.0° |
| C2 | C1 | O2 | 114.7° | 120.0° |
| C1 | C2 | C3 | 119.5° | 109.5° |
| C1 | C2 | H2 | 106.3° | 109.5° |
| C1 | C2 | H2A | 106.2° | 109.4° |
| O1 | C1 | O2 | 125.5° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 116.9° |
| C3 | N1 | N2 | 117.1° | 111.0° |
| C3 | N1 | HN1 | 107.0° | 111.0° |
| N1 | C3 | C2 | 111.6° | 109.5° |
| N1 | C3 | H3 | 108.8° | 109.5° |
| N1 | C3 | H3A | 108.7° | 109.5° |
| N2 | N1 | HN1 | 107.0° | 111.0° |
| N1 | N2 | C6 | 113.4° | 109.4° |
| N1 | N2 | C5 | 110.1° | 109.4° |
| N1 | N2 | C4 | 105.8° | 109.5° |
| C3 | C2 | H2 | 106.3° | 109.5° |
| C3 | C2 | H2A | 106.2° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| H2 | C2 | H2A | 112.5° | 109.4° |
| C6 | N2 | C5 | 108.9° | 109.5° |
| C6 | N2 | C4 | 111.6° | 109.5° |
| N2 | C6 | H6 | 109.5° | 109.5° |
| N2 | C6 | H6A | 109.5° | 109.4° |
| N2 | C6 | H6B | 109.5° | 109.5° |
| C5 | N2 | C4 | 106.9° | 109.5° |
| N2 | C5 | H5 | 109.5° | 109.5° |
| N2 | C5 | H5A | 109.4° | 109.4° |
| N2 | C5 | H5B | 109.5° | 109.5° |
| N2 | C4 | H4 | 109.5° | 109.4° |
| N2 | C4 | H4A | 109.5° | 109.4° |
| N2 | C4 | H4B | 109.5° | 109.5° |
| H3 | C3 | H3A | 110.2° | 109.4° |
| H4 | C4 | H4A | 109.4° | 109.5° |
| H4 | C4 | H4B | 109.5° | 109.5° |
| H4A | C4 | H4B | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.4° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 169.4° | 179.7° |
| C1 | C2 | C3 | N1 | 79.1° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 115.9° | 119.9° |
| C2 | C1 | O2 | HO2 | 169.8° | 179.7° |
| C1 | C2 | C3 | H3 | 160.9° | 60.0° |
| C1 | C2 | C3 | H3A | 40.9° | 59.9° |
| O1 | C1 | C2 | C3 | 7.8° | 0.3° |
| O1 | C1 | C2 | H2 | 112.2° | 119.7° |
| O1 | C1 | C2 | H2A | 127.7° | 120.3° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C1 | C2 | C3 | 178.3° | 180.0° |
| O2 | C1 | C2 | H2 | 58.3° | 59.9° |
| O2 | C1 | C2 | H2A | 61.7° | 60.0° |
| C3 | N1 | N2 | HN1 | 120.0° | 123.9° |
| N1 | C3 | C2 | H3 | 120.0° | 120.0° |
| N1 | C3 | C2 | H3A | 120.0° | 120.0° |
| N1 | C3 | C2 | H2 | 160.9° | 60.0° |
| N1 | C3 | C2 | H2A | 40.9° | 60.0° |
| C3 | N1 | N2 | C6 | 52.2° | 60.0° |
| C3 | N1 | N2 | C5 | 70.0° | 180.0° |
| C3 | N1 | N2 | C4 | 174.8° | 60.0° |
| N1 | C3 | H3 | H3A | 119.1° | 120.0° |
| N2 | N1 | C3 | C2 | 174.5° | 180.0° |
| N1 | N2 | C6 | C5 | 122.9° | 120.0° |
| N1 | N2 | C6 | C4 | 119.4° | 120.0° |
| N1 | N2 | C5 | C4 | 114.5° | 120.0° |
| N2 | N1 | C3 | H3 | 54.5° | 60.0° |
| N2 | N1 | C3 | H3A | 65.5° | 60.0° |
| N1 | N2 | C4 | H4 | 180.0° | 60.0° |
| N1 | N2 | C4 | H4A | 60.0° | 180.0° |
| N1 | N2 | C4 | H4B | 60.0° | 60.0° |
| N1 | N2 | C5 | H5 | 180.0° | 60.0° |
| N1 | N2 | C5 | H5A | 60.0° | 180.0° |
| N1 | N2 | C5 | H5B | 60.0° | 60.0° |
| N1 | N2 | C6 | H6 | 180.0° | 60.0° |
| N1 | N2 | C6 | H6A | 60.0° | 180.0° |
| N1 | N2 | C6 | H6B | 60.0° | 60.0° |
| HN1 | N1 | C3 | C2 | 54.5° | 56.0° |
| HN1 | N1 | N2 | C6 | 67.8° | 176.1° |
| HN1 | N1 | N2 | C5 | 170.0° | 56.1° |
| HN1 | N1 | N2 | C4 | 54.8° | 63.9° |
| HN1 | N1 | C3 | H3 | 65.5° | 63.9° |
| HN1 | N1 | C3 | H3A | 174.5° | 176.1° |
| C3 | C2 | H2 | H2A | 115.8° | 120.0° |
| C2 | C3 | H3 | H3A | 119.2° | 120.0° |
| H2 | C2 | C3 | H3 | 40.9° | 60.0° |
| H2 | C2 | C3 | H3A | 79.1° | 180.0° |
| H2A | C2 | C3 | H3 | 79.1° | 180.0° |
| H2A | C2 | C3 | H3A | 160.9° | 60.0° |
| C6 | N2 | C5 | C4 | 120.7° | 120.0° |
| C6 | N2 | C4 | H4 | 56.2° | 180.0° |
| C6 | N2 | C4 | H4A | 63.7° | 60.0° |
| C6 | N2 | C4 | H4B | 176.2° | 60.0° |
| C6 | N2 | C5 | H5 | 55.2° | 59.9° |
| C6 | N2 | C5 | H5A | 175.2° | 60.0° |
| C6 | N2 | C5 | H5B | 64.8° | 180.0° |
| N2 | C6 | H6 | H6A | 120.0° | 120.0° |
| N2 | C6 | H6 | H6B | 120.0° | 120.0° |
| N2 | C6 | H6A | H6B | 120.0° | 119.9° |
| C5 | N2 | C4 | H4 | 62.7° | 60.0° |
| C5 | N2 | C4 | H4A | 177.4° | 60.0° |
| C5 | N2 | C4 | H4B | 57.3° | 179.9° |
| N2 | C5 | H5 | H5A | 120.0° | 119.9° |
| N2 | C5 | H5 | H5B | 120.0° | 120.1° |
| N2 | C5 | H5A | H5B | 120.0° | 120.0° |
| C5 | N2 | C6 | H6 | 57.1° | 180.0° |
| C5 | N2 | C6 | H6A | 62.9° | 60.0° |
| C5 | N2 | C6 | H6B | 177.1° | 59.9° |
| N2 | C4 | H4 | H4A | 120.0° | 120.0° |
| N2 | C4 | H4 | H4B | 120.0° | 120.0° |
| N2 | C4 | H4A | H4B | 120.0° | 120.0° |
| C4 | N2 | C5 | H5 | 65.5° | 180.0° |
| C4 | N2 | C5 | H5A | 54.5° | 60.0° |
| C4 | N2 | C5 | H5B | 174.5° | 60.0° |
| C4 | N2 | C6 | H6 | 60.6° | 60.0° |
| C4 | N2 | C6 | H6A | 179.4° | 60.1° |
| C4 | N2 | C6 | H6B | 59.4° | 180.0° |
| H4 | C4 | H4A | H4B | 120.0° | 120.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.1° |
| H6 | C6 | H6A | H6B | 120.0° | 120.1° |
