REX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | HC11 | sing | 1.09Å | 1.10Å | |
| C1 | HC12 | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | HC21 | sing | 1.09Å | 1.10Å | |
| C2 | HC22 | sing | 1.09Å | 1.10Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | HC31 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.09Å | 1.10Å | |
| C4 | C10 | sing | 1.53Å | 1.57Å | |
| C4 | HC41 | sing | 1.09Å | 1.10Å | |
| C4 | HC42 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.35Å | 1.39Å | |
| 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 | 1.53Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.21Å | |
| C7 | N2 | sing | 1.35Å | 1.40Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C8 | HC82 | sing | 1.09Å | 1.10Å | |
| C8 | HC83 | sing | 1.09Å | 1.10Å | |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C12 | sing | 1.51Å | 1.52Å | |
| C9 | HC9 | sing | 1.09Å | 1.10Å | |
| C10 | N3 | sing | 1.46Å | 1.47Å | |
| C10 | C13 | sing | 1.51Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.25Å | |
| C12 | O4 | sing | 1.34Å | 1.26Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N3 | C14 | sing | 1.35Å | 1.42Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C13 | O6 | doub | 1.22Å | 1.26Å | |
| C13 | O7 | sing | 1.22Å | 1.28Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | O5 | doub | 1.21Å | 1.21Å | |
| C15 | N4 | sing | 1.47Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | 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 | 110.2° | 109.5° |
| C2 | C1 | HC11 | 109.0° | 109.4° |
| C2 | C1 | HC12 | 109.2° | 109.4° |
| C1 | C2 | C4 | 110.4° | 109.5° |
| C1 | C2 | HC21 | 109.0° | 109.4° |
| C1 | C2 | HC22 | 109.2° | 109.5° |
| C3 | C1 | HC11 | 109.1° | 109.5° |
| C3 | C1 | HC12 | 109.2° | 109.5° |
| C1 | C3 | C5 | 112.1° | 109.5° |
| C1 | C3 | HC31 | 108.0° | 109.5° |
| C1 | C3 | HC32 | 108.6° | 109.5° |
| HC11 | C1 | HC12 | 110.1° | 109.4° |
| C4 | C2 | HC21 | 108.9° | 109.5° |
| C4 | C2 | HC22 | 109.2° | 109.5° |
| C2 | C4 | C10 | 114.5° | 109.5° |
| C2 | C4 | HC41 | 106.6° | 109.5° |
| C2 | C4 | HC42 | 107.8° | 109.5° |
| HC21 | C2 | HC22 | 110.2° | 109.4° |
| C5 | C3 | HC31 | 108.0° | 109.4° |
| C5 | C3 | HC32 | 108.6° | 109.4° |
| C3 | C5 | N1 | 112.8° | 120.1° |
| C3 | C5 | O1 | 123.2° | 119.9° |
| HC31 | C3 | HC32 | 111.5° | 109.5° |
| C10 | C4 | HC41 | 106.7° | 109.4° |
| C10 | C4 | HC42 | 107.8° | 109.4° |
| C4 | C10 | N3 | 115.6° | 109.5° |
| C4 | C10 | C13 | 106.2° | 109.5° |
| C4 | C10 | H10 | 108.3° | 109.4° |
| HC41 | C4 | HC42 | 113.5° | 109.5° |
| N1 | C5 | O1 | 124.0° | 120.0° |
| C5 | N1 | C6 | 122.1° | 120.0° |
| C5 | N1 | HN1 | 118.9° | 120.0° |
| C6 | N1 | HN1 | 119.0° | 120.0° |
| N1 | C6 | C7 | 108.2° | 109.5° |
| N1 | C6 | C8 | 109.2° | 109.4° |
| N1 | C6 | HC6 | 111.3° | 109.5° |
| C7 | C6 | C8 | 111.8° | 109.5° |
| C7 | C6 | HC6 | 108.7° | 109.5° |
| C6 | C7 | O2 | 123.0° | 120.0° |
| C6 | C7 | N2 | 114.2° | 120.0° |
| C8 | C6 | HC6 | 107.7° | 109.4° |
| C6 | C8 | HC81 | 109.5° | 109.5° |
| C6 | C8 | HC82 | 109.4° | 109.4° |
| C6 | C8 | HC83 | 109.5° | 109.5° |
| O2 | C7 | N2 | 122.8° | 120.0° |
| C7 | N2 | C9 | 119.7° | 120.0° |
| C7 | N2 | HN2 | 120.2° | 120.0° |
| HC81 | C8 | HC82 | 109.5° | 109.5° |
| HC81 | C8 | HC83 | 109.5° | 109.4° |
| HC82 | C8 | HC83 | 109.5° | 109.5° |
| C9 | N2 | HN2 | 120.2° | 120.0° |
| N2 | C9 | C11 | 109.0° | 109.5° |
| N2 | C9 | C12 | 111.7° | 109.5° |
| N2 | C9 | HC9 | 108.1° | 109.5° |
| C11 | C9 | C12 | 109.0° | 109.5° |
| C11 | C9 | HC9 | 110.8° | 109.5° |
| C9 | C11 | H111 | 109.5° | 109.5° |
| C9 | C11 | H112 | 109.5° | 109.5° |
| C9 | C11 | H113 | 109.5° | 109.5° |
| C12 | C9 | HC9 | 108.1° | 109.5° |
| C9 | C12 | O3 | 117.8° | 120.0° |
| C9 | C12 | O4 | 116.4° | 120.0° |
| N3 | C10 | C13 | 111.6° | 109.5° |
| N3 | C10 | H10 | 102.6° | 109.5° |
| C10 | N3 | C14 | 117.2° | 120.0° |
| C10 | N3 | HN3 | 121.4° | 120.0° |
| C13 | C10 | H10 | 112.6° | 109.4° |
| C10 | C13 | O6 | 115.7° | 120.0° |
| C10 | C13 | O7 | 118.2° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.4° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| O3 | C12 | O4 | 125.7° | 120.0° |
| C12 | O4 | HO4 | 109.5° | 120.0° |
| C14 | N3 | HN3 | 121.4° | 120.0° |
| N3 | C14 | C15 | 113.8° | 120.0° |
| N3 | C14 | O5 | 124.6° | 120.0° |
| O6 | C13 | O7 | 126.0° | 120.0° |
| C15 | C14 | O5 | 121.6° | 120.0° |
| C14 | C15 | N4 | 110.6° | 109.5° |
| C14 | C15 | H151 | 108.9° | 109.4° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| N4 | C15 | H151 | 108.8° | 109.5° |
| N4 | C15 | H152 | 109.1° | 109.5° |
| C15 | N4 | HN41 | 109.4° | 109.5° |
| C15 | N4 | HN42 | 109.4° | 109.5° |
| C15 | N4 | HN43 | 109.5° | 109.5° |
| H151 | C15 | H152 | 110.3° | 109.5° |
| HN41 | N4 | HN42 | 109.5° | 109.4° |
| HN41 | N4 | HN43 | 109.5° | 109.5° |
| HN42 | N4 | HN43 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | HC11 | 119.7° | 120.0° |
| C2 | C1 | C3 | HC12 | 120.0° | 120.0° |
| C2 | C1 | HC11 | HC12 | 119.8° | 119.9° |
| C1 | C2 | C4 | HC21 | 119.6° | 120.0° |
| C1 | C2 | C4 | HC22 | 120.0° | 120.1° |
| C1 | C2 | HC21 | HC22 | 119.8° | 120.0° |
| C2 | C1 | C3 | C5 | 166.3° | 180.0° |
| C2 | C1 | C3 | HC31 | 74.8° | 60.0° |
| C2 | C1 | C3 | HC32 | 46.3° | 60.0° |
| C1 | C2 | C4 | C10 | 179.7° | 180.0° |
| C1 | C2 | C4 | HC41 | 62.5° | 60.1° |
| C1 | C2 | C4 | HC42 | 59.7° | 60.0° |
| C3 | C1 | HC11 | HC12 | 119.8° | 120.0° |
| C3 | C1 | C2 | C4 | 65.9° | 180.0° |
| C3 | C1 | C2 | HC21 | 174.5° | 60.0° |
| C3 | C1 | C2 | HC22 | 54.1° | 60.0° |
| C1 | C3 | C5 | HC31 | 118.9° | 120.1° |
| C1 | C3 | C5 | HC32 | 120.0° | 120.0° |
| C1 | C3 | HC31 | HC32 | 119.3° | 120.1° |
| C1 | C3 | C5 | N1 | 97.8° | 180.0° |
| C1 | C3 | C5 | O1 | 83.6° | 0.0° |
| HC11 | C1 | C2 | C4 | 174.4° | 60.0° |
| HC11 | C1 | C2 | HC21 | 54.8° | 180.0° |
| HC11 | C1 | C2 | HC22 | 65.6° | 60.1° |
| HC11 | C1 | C3 | C5 | 46.6° | 60.0° |
| HC11 | C1 | C3 | HC31 | 165.5° | 180.0° |
| HC11 | C1 | C3 | HC32 | 73.4° | 60.0° |
| HC12 | C1 | C2 | C4 | 54.1° | 59.9° |
| HC12 | C1 | C2 | HC21 | 65.5° | 60.1° |
| HC12 | C1 | C2 | HC22 | 174.1° | 180.0° |
| HC12 | C1 | C3 | C5 | 73.8° | 60.0° |
| HC12 | C1 | C3 | HC31 | 45.1° | 60.0° |
| HC12 | C1 | C3 | HC32 | 166.2° | 180.0° |
| C4 | C2 | HC21 | HC22 | 119.7° | 120.0° |
| C2 | C4 | C10 | HC41 | 117.7° | 120.0° |
| C2 | C4 | C10 | HC42 | 120.0° | 120.0° |
| C2 | C4 | HC41 | HC42 | 118.6° | 120.1° |
| C2 | C4 | C10 | N3 | 46.4° | 65.0° |
| C2 | C4 | C10 | C13 | 170.8° | 175.0° |
| C2 | C4 | C10 | H10 | 68.0° | 55.0° |
| HC21 | C2 | C4 | C10 | 60.1° | 60.0° |
| HC21 | C2 | C4 | HC41 | 177.9° | 180.0° |
| HC21 | C2 | C4 | HC42 | 59.9° | 59.9° |
| HC22 | C2 | C4 | C10 | 60.3° | 60.0° |
| HC22 | C2 | C4 | HC41 | 57.5° | 60.0° |
| HC22 | C2 | C4 | HC42 | 179.7° | 179.9° |
| C5 | C3 | HC31 | HC32 | 119.3° | 119.9° |
| C3 | C5 | N1 | O1 | 178.6° | 179.9° |
| C3 | C5 | N1 | C6 | 164.1° | 180.0° |
| C3 | C5 | N1 | HN1 | 15.9° | 0.1° |
| HC31 | C3 | C5 | N1 | 21.1° | 59.9° |
| HC31 | C3 | C5 | O1 | 157.5° | 120.0° |
| HC32 | C3 | C5 | N1 | 142.2° | 60.0° |
| HC32 | C3 | C5 | O1 | 36.4° | 120.0° |
| C10 | C4 | HC41 | HC42 | 118.6° | 119.9° |
| C4 | C10 | N3 | C13 | 121.5° | 120.0° |
| C4 | C10 | N3 | H10 | 117.7° | 120.0° |
| C4 | C10 | C13 | H10 | 118.4° | 119.9° |
| C4 | C10 | N3 | C14 | 121.7° | 155.0° |
| C4 | C10 | N3 | HN3 | 58.3° | 25.0° |
| C4 | C10 | C13 | O6 | 74.4° | 110.0° |
| C4 | C10 | C13 | O7 | 104.4° | 70.0° |
| HC41 | C4 | C10 | N3 | 71.3° | 175.0° |
| HC41 | C4 | C10 | C13 | 53.0° | 55.0° |
| HC41 | C4 | C10 | H10 | 174.2° | 65.0° |
| HC42 | C4 | C10 | N3 | 166.4° | 55.0° |
| HC42 | C4 | C10 | C13 | 69.2° | 65.0° |
| HC42 | C4 | C10 | H10 | 52.0° | 175.0° |
| C5 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C5 | N1 | C6 | C7 | 105.4° | 155.0° |
| C5 | N1 | C6 | C8 | 132.8° | 85.1° |
| C5 | N1 | C6 | HC6 | 14.0° | 34.9° |
| O1 | C5 | N1 | C6 | 14.5° | 0.1° |
| O1 | C5 | N1 | HN1 | 165.5° | 180.0° |
| N1 | C6 | C7 | C8 | 120.2° | 120.0° |
| N1 | C6 | C7 | HC6 | 121.0° | 120.1° |
| N1 | C6 | C8 | HC6 | 121.0° | 120.0° |
| N1 | C6 | C7 | O2 | 87.4° | 0.0° |
| N1 | C6 | C7 | N2 | 91.9° | 179.9° |
| N1 | C6 | C8 | HC81 | 22.3° | 60.0° |
| N1 | C6 | C8 | HC82 | 97.8° | 180.0° |
| N1 | C6 | C8 | HC83 | 142.2° | 60.0° |
| HN1 | N1 | C6 | C7 | 74.6° | 25.0° |
| HN1 | N1 | C6 | C8 | 47.2° | 95.0° |
| HN1 | N1 | C6 | HC6 | 166.0° | 145.0° |
| C7 | C6 | C8 | HC6 | 119.3° | 120.0° |
| C6 | C7 | O2 | N2 | 179.3° | 179.9° |
| C7 | C6 | C8 | HC81 | 141.9° | 180.0° |
| C7 | C6 | C8 | HC82 | 21.9° | 60.0° |
| C7 | C6 | C8 | HC83 | 98.1° | 60.0° |
| C6 | C7 | N2 | C9 | 178.8° | 180.0° |
| C6 | C7 | N2 | HN2 | 1.2° | 0.1° |
| C8 | C6 | C7 | O2 | 32.9° | 120.0° |
| C8 | C6 | C7 | N2 | 147.8° | 60.0° |
| C6 | C8 | HC81 | HC82 | 120.0° | 120.0° |
| C6 | C8 | HC81 | HC83 | 120.0° | 120.0° |
| C6 | C8 | HC82 | HC83 | 120.0° | 120.0° |
| HC6 | C6 | C7 | O2 | 151.6° | 120.1° |
| HC6 | C6 | C7 | N2 | 29.0° | 60.0° |
| HC6 | C6 | C8 | HC81 | 98.7° | 60.0° |
| HC6 | C6 | C8 | HC82 | 141.3° | 60.0° |
| HC6 | C6 | C8 | HC83 | 21.3° | 180.0° |
| O2 | C7 | N2 | C9 | 0.6° | 0.1° |
| O2 | C7 | N2 | HN2 | 179.4° | 180.0° |
| C7 | N2 | C9 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C9 | C11 | 104.1° | 84.9° |
| C7 | N2 | C9 | C12 | 135.4° | 155.1° |
| C7 | N2 | C9 | HC9 | 16.5° | 35.0° |
| HC81 | C8 | HC82 | HC83 | 120.0° | 120.0° |
| N2 | C9 | C11 | C12 | 122.2° | 120.0° |
| N2 | C9 | C11 | HC9 | 118.9° | 120.0° |
| N2 | C9 | C12 | HC9 | 118.9° | 120.0° |
| N2 | C9 | C11 | H111 | 38.8° | 60.0° |
| N2 | C9 | C11 | H112 | 158.9° | 60.0° |
| N2 | C9 | C11 | H113 | 81.1° | 180.0° |
| N2 | C9 | C12 | O3 | 29.9° | 0.0° |
| N2 | C9 | C12 | O4 | 151.0° | 180.0° |
| HN2 | N2 | C9 | C11 | 75.9° | 95.0° |
| HN2 | N2 | C9 | C12 | 44.7° | 25.0° |
| HN2 | N2 | C9 | HC9 | 163.5° | 145.1° |
| C11 | C9 | C12 | HC9 | 120.6° | 120.0° |
| C9 | C11 | H111 | H112 | 120.0° | 120.0° |
| C9 | C11 | H111 | H113 | 120.0° | 120.0° |
| C9 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C9 | C12 | O3 | 90.7° | 120.0° |
| C11 | C9 | C12 | O4 | 88.5° | 60.0° |
| C12 | C9 | C11 | H111 | 83.4° | 60.0° |
| C12 | C9 | C11 | H112 | 36.7° | 180.0° |
| C12 | C9 | C11 | H113 | 156.7° | 60.0° |
| C9 | C12 | O3 | O4 | 179.0° | 180.0° |
| C9 | C12 | O4 | HO4 | 179.1° | 179.9° |
| HC9 | C9 | C11 | H111 | 157.7° | 180.0° |
| HC9 | C9 | C11 | H112 | 82.2° | 60.0° |
| HC9 | C9 | C11 | H113 | 37.8° | 60.0° |
| HC9 | C9 | C12 | O3 | 148.8° | 120.0° |
| HC9 | C9 | C12 | O4 | 32.1° | 60.0° |
| N3 | C10 | C13 | H10 | 114.8° | 120.0° |
| C10 | N3 | C14 | HN3 | 180.0° | 179.9° |
| N3 | C10 | C13 | O6 | 158.8° | 10.0° |
| N3 | C10 | C13 | O7 | 22.4° | 170.0° |
| C10 | N3 | C14 | C15 | 179.0° | 180.0° |
| C10 | N3 | C14 | O5 | 0.4° | 0.1° |
| C13 | C10 | N3 | C14 | 116.8° | 84.9° |
| C13 | C10 | N3 | HN3 | 63.2° | 95.0° |
| C10 | C13 | O6 | O7 | 178.6° | 180.0° |
| H10 | C10 | N3 | C14 | 4.0° | 35.1° |
| H10 | C10 | N3 | HN3 | 176.0° | 145.0° |
| H10 | C10 | C13 | O6 | 44.0° | 130.1° |
| H10 | C10 | C13 | O7 | 137.2° | 50.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| O3 | C12 | O4 | HO4 | 0.0° | 0.1° |
| N3 | C14 | C15 | O5 | 179.4° | 179.9° |
| N3 | C14 | C15 | N4 | 179.0° | 179.9° |
| N3 | C14 | C15 | H151 | 61.5° | 60.0° |
| N3 | C14 | C15 | H152 | 59.0° | 59.9° |
| HN3 | N3 | C14 | C15 | 1.0° | 0.1° |
| HN3 | N3 | C14 | O5 | 179.6° | 180.0° |
| C14 | C15 | N4 | H151 | 119.5° | 120.0° |
| C14 | C15 | N4 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 119.7° | 120.0° |
| C14 | C15 | N4 | HN41 | 100.5° | 60.0° |
| C14 | C15 | N4 | HN42 | 139.5° | 59.9° |
| C14 | C15 | N4 | HN43 | 19.5° | 180.0° |
| O5 | C14 | C15 | N4 | 0.5° | 0.1° |
| O5 | C14 | C15 | H151 | 119.1° | 120.1° |
| O5 | C14 | C15 | H152 | 120.5° | 119.9° |
| N4 | C15 | H151 | H152 | 119.7° | 120.0° |
| C15 | N4 | HN41 | HN42 | 120.0° | 120.0° |
| C15 | N4 | HN41 | HN43 | 120.0° | 120.0° |
| C15 | N4 | HN42 | HN43 | 120.0° | 120.0° |
| H151 | C15 | N4 | HN41 | 19.0° | 180.0° |
| H151 | C15 | N4 | HN42 | 101.0° | 60.0° |
| H151 | C15 | N4 | HN43 | 139.1° | 60.0° |
| H152 | C15 | N4 | HN41 | 139.5° | 60.0° |
| H152 | C15 | N4 | HN42 | 19.5° | 179.9° |
| H152 | C15 | N4 | HN43 | 100.5° | 60.0° |
| HN41 | N4 | HN42 | HN43 | 120.0° | 120.0° |
