REY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | HC11 | sing | 1.09Å | 1.10Å | |
| C1 | HC12 | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | HC21 | sing | 1.09Å | 1.10Å | |
| C2 | HC22 | sing | 1.09Å | 1.10Å | |
| C3 | C5 | sing | 1.51Å | 1.54Å | |
| C3 | HC31 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.09Å | 1.10Å | |
| C4 | C9 | sing | 1.53Å | 1.56Å | |
| C4 | HC41 | sing | 1.09Å | 1.10Å | |
| C4 | HC42 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.51Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | sing | 1.34Å | 1.25Å | |
| C7 | O6 | doub | 1.21Å | 1.25Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C8 | HC82 | sing | 1.09Å | 1.10Å | |
| C8 | HC83 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C9 | N3 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C10 | O4 | doub | 1.22Å | 1.21Å | |
| C10 | O5 | sing | 1.22Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | O3 | doub | 1.21Å | 1.21Å | |
| C12 | N4 | sing | 1.47Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N4 | HN41 | sing | 1.01Å | 1.00Å | |
| N4 | HN42 | sing | 1.01Å | 1.00Å | |
| N4 | HN43 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 111.2° | 109.5° |
| C2 | C1 | HC11 | 108.5° | 109.5° |
| C2 | C1 | HC12 | 108.9° | 109.5° |
| C1 | C2 | C4 | 106.3° | 109.4° |
| C1 | C2 | HC21 | 111.2° | 109.4° |
| C1 | C2 | HC22 | 110.6° | 109.5° |
| C3 | C1 | HC11 | 108.5° | 109.4° |
| C3 | C1 | HC12 | 108.9° | 109.4° |
| C1 | C3 | C5 | 110.9° | 109.5° |
| C1 | C3 | HC31 | 108.7° | 109.4° |
| C1 | C3 | HC32 | 109.0° | 109.4° |
| HC11 | C1 | HC12 | 110.8° | 109.5° |
| C4 | C2 | HC21 | 111.2° | 109.5° |
| C4 | C2 | HC22 | 110.5° | 109.5° |
| C2 | C4 | C9 | 113.8° | 109.4° |
| C2 | C4 | HC41 | 107.0° | 109.5° |
| C2 | C4 | HC42 | 108.0° | 109.5° |
| HC21 | C2 | HC22 | 107.0° | 109.5° |
| C5 | C3 | HC31 | 108.7° | 109.5° |
| C5 | C3 | HC32 | 109.0° | 109.5° |
| C3 | C5 | N1 | 110.5° | 120.0° |
| C3 | C5 | O1 | 124.1° | 120.0° |
| HC31 | C3 | HC32 | 110.5° | 109.5° |
| C9 | C4 | HC41 | 107.1° | 109.4° |
| C9 | C4 | HC42 | 108.0° | 109.5° |
| C4 | C9 | N3 | 115.6° | 109.5° |
| C4 | C9 | C10 | 105.1° | 109.5° |
| C4 | C9 | HC9 | 108.0° | 109.5° |
| HC41 | C4 | HC42 | 113.0° | 109.5° |
| N1 | C5 | O1 | 125.4° | 120.0° |
| C5 | N1 | C6 | 130.7° | 120.0° |
| C5 | N1 | HN1 | 114.7° | 120.0° |
| C6 | N1 | HN1 | 114.7° | 120.0° |
| N1 | C6 | C7 | 104.4° | 109.5° |
| N1 | C6 | C8 | 112.8° | 109.5° |
| N1 | C6 | HC6 | 112.4° | 109.5° |
| C7 | C6 | C8 | 113.9° | 109.4° |
| C7 | C6 | HC6 | 111.1° | 109.5° |
| C6 | C7 | O2 | 118.8° | 120.1° |
| C6 | C7 | O6 | 118.5° | 120.0° |
| C8 | C6 | HC6 | 102.5° | 109.5° |
| C6 | C8 | HC81 | 109.5° | 109.5° |
| C6 | C8 | HC82 | 109.5° | 109.5° |
| C6 | C8 | HC83 | 109.5° | 109.5° |
| O2 | C7 | O6 | 122.7° | 119.9° |
| C7 | O2 | HO2 | 109.5° | 120.1° |
| HC81 | C8 | HC82 | 109.5° | 109.5° |
| HC81 | C8 | HC83 | 109.5° | 109.4° |
| HC82 | C8 | HC83 | 109.5° | 109.4° |
| N3 | C9 | C10 | 108.2° | 109.5° |
| N3 | C9 | HC9 | 104.9° | 109.4° |
| C9 | N3 | C11 | 122.4° | 120.0° |
| C9 | N3 | HN3 | 118.8° | 120.0° |
| C10 | C9 | HC9 | 115.4° | 109.5° |
| C9 | C10 | O4 | 115.6° | 120.0° |
| C9 | C10 | O5 | 120.2° | 120.0° |
| C11 | N3 | HN3 | 118.8° | 120.0° |
| N3 | C11 | C12 | 114.8° | 120.0° |
| N3 | C11 | O3 | 121.5° | 120.0° |
| O4 | C10 | O5 | 124.2° | 120.0° |
| C12 | C11 | O3 | 123.6° | 120.0° |
| C11 | C12 | N4 | 108.3° | 109.5° |
| C11 | C12 | H121 | 110.1° | 109.5° |
| C11 | C12 | H122 | 109.9° | 109.5° |
| N4 | C12 | H121 | 110.1° | 109.4° |
| N4 | C12 | H122 | 109.9° | 109.5° |
| C12 | N4 | HN41 | 109.4° | 109.5° |
| C12 | N4 | HN42 | 109.5° | 109.5° |
| C12 | N4 | HN43 | 109.5° | 109.5° |
| H121 | C12 | H122 | 108.6° | 109.4° |
| HN41 | N4 | HN42 | 109.5° | 109.5° |
| HN41 | N4 | HN43 | 109.5° | 109.5° |
| HN42 | N4 | HN43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | HC11 | 119.3° | 120.0° |
| C2 | C1 | C3 | HC12 | 120.0° | 120.0° |
| C2 | C1 | HC11 | HC12 | 119.5° | 120.1° |
| C1 | C2 | C4 | HC21 | 121.2° | 120.0° |
| C1 | C2 | C4 | HC22 | 120.0° | 120.0° |
| C1 | C2 | HC21 | HC22 | 120.9° | 120.0° |
| C2 | C1 | C3 | C5 | 162.1° | 180.0° |
| C2 | C1 | C3 | HC31 | 42.6° | 60.0° |
| C2 | C1 | C3 | HC32 | 77.9° | 60.0° |
| C1 | C2 | C4 | C9 | 156.2° | 180.0° |
| C1 | C2 | C4 | HC41 | 38.1° | 60.1° |
| C1 | C2 | C4 | HC42 | 83.8° | 60.0° |
| C3 | C1 | HC11 | HC12 | 119.6° | 120.0° |
| C3 | C1 | C2 | C4 | 52.3° | 180.0° |
| C3 | C1 | C2 | HC21 | 68.9° | 60.0° |
| C3 | C1 | C2 | HC22 | 172.3° | 60.0° |
| C1 | C3 | C5 | HC31 | 119.4° | 120.0° |
| C1 | C3 | C5 | HC32 | 120.0° | 120.0° |
| C1 | C3 | HC31 | HC32 | 119.6° | 120.0° |
| C1 | C3 | C5 | N1 | 174.6° | 180.0° |
| C1 | C3 | C5 | O1 | 3.5° | 0.0° |
| HC11 | C1 | C2 | C4 | 67.0° | 60.0° |
| HC11 | C1 | C2 | HC21 | 171.8° | 179.9° |
| HC11 | C1 | C2 | HC22 | 53.0° | 60.0° |
| HC11 | C1 | C3 | C5 | 78.6° | 60.0° |
| HC11 | C1 | C3 | HC31 | 161.9° | 180.0° |
| HC11 | C1 | C3 | HC32 | 41.4° | 60.0° |
| HC12 | C1 | C2 | C4 | 172.4° | 60.0° |
| HC12 | C1 | C2 | HC21 | 51.1° | 60.0° |
| HC12 | C1 | C2 | HC22 | 67.7° | 180.0° |
| HC12 | C1 | C3 | C5 | 42.1° | 60.0° |
| HC12 | C1 | C3 | HC31 | 77.4° | 60.0° |
| HC12 | C1 | C3 | HC32 | 162.1° | 180.0° |
| C4 | C2 | HC21 | HC22 | 120.8° | 120.1° |
| C2 | C4 | C9 | HC41 | 118.1° | 120.0° |
| C2 | C4 | C9 | HC42 | 120.0° | 120.0° |
| C2 | C4 | HC41 | HC42 | 118.8° | 120.1° |
| C2 | C4 | C9 | N3 | 69.6° | 65.0° |
| C2 | C4 | C9 | C10 | 171.2° | 175.0° |
| C2 | C4 | C9 | HC9 | 47.5° | 55.0° |
| HC21 | C2 | C4 | C9 | 82.6° | 60.0° |
| HC21 | C2 | C4 | HC41 | 159.3° | 179.9° |
| HC21 | C2 | C4 | HC42 | 37.4° | 60.0° |
| HC22 | C2 | C4 | C9 | 36.2° | 60.0° |
| HC22 | C2 | C4 | HC41 | 81.9° | 59.9° |
| HC22 | C2 | C4 | HC42 | 156.2° | 180.0° |
| C5 | C3 | HC31 | HC32 | 119.7° | 120.1° |
| C3 | C5 | N1 | O1 | 178.1° | 179.9° |
| C3 | C5 | N1 | C6 | 168.0° | 180.0° |
| C3 | C5 | N1 | HN1 | 12.0° | 0.0° |
| HC31 | C3 | C5 | N1 | 66.0° | 60.1° |
| HC31 | C3 | C5 | O1 | 115.9° | 120.0° |
| HC32 | C3 | C5 | N1 | 54.6° | 60.0° |
| HC32 | C3 | C5 | O1 | 123.5° | 120.0° |
| C9 | C4 | HC41 | HC42 | 118.8° | 120.0° |
| C4 | C9 | N3 | C10 | 117.5° | 120.0° |
| C4 | C9 | N3 | HC9 | 118.8° | 120.1° |
| C4 | C9 | C10 | HC9 | 118.9° | 120.1° |
| C4 | C9 | N3 | C11 | 109.5° | 155.0° |
| C4 | C9 | N3 | HN3 | 70.5° | 25.0° |
| C4 | C9 | C10 | O4 | 82.3° | 90.0° |
| C4 | C9 | C10 | O5 | 97.1° | 90.0° |
| HC41 | C4 | C9 | N3 | 48.5° | 175.0° |
| HC41 | C4 | C9 | C10 | 70.7° | 55.0° |
| HC41 | C4 | C9 | HC9 | 165.6° | 65.0° |
| HC42 | C4 | C9 | N3 | 170.4° | 55.0° |
| HC42 | C4 | C9 | C10 | 51.2° | 65.0° |
| HC42 | C4 | C9 | HC9 | 72.5° | 175.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 116.8° | 155.0° |
| C5 | N1 | C6 | C8 | 7.3° | 85.0° |
| C5 | N1 | C6 | HC6 | 122.6° | 35.0° |
| O1 | C5 | N1 | C6 | 10.1° | 0.0° |
| O1 | C5 | N1 | HN1 | 169.9° | 180.0° |
| N1 | C6 | C7 | C8 | 123.4° | 120.0° |
| N1 | C6 | C7 | HC6 | 121.4° | 120.1° |
| N1 | C6 | C8 | HC6 | 121.1° | 120.1° |
| N1 | C6 | C7 | O2 | 108.7° | 180.0° |
| N1 | C6 | C7 | O6 | 69.4° | 0.0° |
| N1 | C6 | C8 | HC81 | 74.3° | 180.0° |
| N1 | C6 | C8 | HC82 | 165.7° | 60.0° |
| N1 | C6 | C8 | HC83 | 45.7° | 60.0° |
| HN1 | N1 | C6 | C7 | 63.1° | 25.0° |
| HN1 | N1 | C6 | C8 | 172.7° | 95.0° |
| HN1 | N1 | C6 | HC6 | 57.4° | 145.0° |
| C7 | C6 | C8 | HC6 | 120.1° | 119.9° |
| C6 | C7 | O2 | O6 | 178.1° | 180.0° |
| C7 | C6 | C8 | HC81 | 44.5° | 60.0° |
| C7 | C6 | C8 | HC82 | 75.5° | 60.0° |
| C7 | C6 | C8 | HC83 | 164.5° | 180.0° |
| C6 | C7 | O2 | HO2 | 178.1° | 180.0° |
| C8 | C6 | C7 | O2 | 127.8° | 60.0° |
| C8 | C6 | C7 | O6 | 54.0° | 120.0° |
| C6 | C8 | HC81 | HC82 | 120.0° | 120.1° |
| C6 | C8 | HC81 | HC83 | 120.0° | 120.0° |
| C6 | C8 | HC82 | HC83 | 120.0° | 120.0° |
| HC6 | C6 | C7 | O2 | 12.6° | 59.9° |
| HC6 | C6 | C7 | O6 | 169.2° | 120.0° |
| HC6 | C6 | C8 | HC81 | 164.7° | 59.9° |
| HC6 | C6 | C8 | HC82 | 44.7° | 180.0° |
| HC6 | C6 | C8 | HC83 | 75.3° | 60.0° |
| O6 | C7 | O2 | HO2 | 0.0° | 0.0° |
| HC81 | C8 | HC82 | HC83 | 120.0° | 119.9° |
| N3 | C9 | C10 | HC9 | 117.1° | 120.0° |
| C9 | N3 | C11 | HN3 | 180.0° | 180.0° |
| N3 | C9 | C10 | O4 | 153.6° | 30.0° |
| N3 | C9 | C10 | O5 | 27.0° | 150.0° |
| C9 | N3 | C11 | C12 | 170.3° | 180.0° |
| C9 | N3 | C11 | O3 | 7.3° | 0.1° |
| C10 | C9 | N3 | C11 | 133.0° | 85.0° |
| C10 | C9 | N3 | HN3 | 47.1° | 95.0° |
| C9 | C10 | O4 | O5 | 179.4° | 180.0° |
| HC9 | C9 | N3 | C11 | 9.3° | 34.9° |
| HC9 | C9 | N3 | HN3 | 170.7° | 145.0° |
| HC9 | C9 | C10 | O4 | 36.5° | 150.0° |
| HC9 | C9 | C10 | O5 | 144.1° | 30.0° |
| N3 | C11 | C12 | O3 | 177.5° | 179.9° |
| N3 | C11 | C12 | N4 | 166.4° | 180.0° |
| N3 | C11 | C12 | H121 | 73.2° | 60.0° |
| N3 | C11 | C12 | H122 | 46.4° | 60.0° |
| HN3 | N3 | C11 | C12 | 9.7° | 0.0° |
| HN3 | N3 | C11 | O3 | 172.7° | 180.0° |
| C11 | C12 | N4 | H121 | 120.4° | 120.0° |
| C11 | C12 | N4 | H122 | 120.0° | 120.1° |
| C11 | C12 | H121 | H122 | 120.3° | 120.0° |
| C11 | C12 | N4 | HN41 | 101.4° | 60.0° |
| C11 | C12 | N4 | HN42 | 138.6° | 60.0° |
| C11 | C12 | N4 | HN43 | 18.6° | 180.0° |
| O3 | C11 | C12 | N4 | 16.1° | 0.0° |
| O3 | C11 | C12 | H121 | 104.3° | 120.0° |
| O3 | C11 | C12 | H122 | 136.1° | 120.1° |
| N4 | C12 | H121 | H122 | 120.3° | 120.0° |
| C12 | N4 | HN41 | HN42 | 120.0° | 120.0° |
| C12 | N4 | HN41 | HN43 | 120.0° | 120.0° |
| C12 | N4 | HN42 | HN43 | 120.0° | 120.0° |
| H121 | C12 | N4 | HN41 | 19.1° | 180.0° |
| H121 | C12 | N4 | HN42 | 100.9° | 60.0° |
| H121 | C12 | N4 | HN43 | 139.1° | 60.0° |
| H122 | C12 | N4 | HN41 | 138.6° | 60.1° |
| H122 | C12 | N4 | HN42 | 18.6° | 180.0° |
| H122 | C12 | N4 | HN43 | 101.4° | 59.9° |
| HN41 | N4 | HN42 | HN43 | 120.0° | 120.0° |
