GUX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| O | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.52Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | sing | 1.45Å | 1.47Å | |
| C1 | C | sing | 1.52Å | 1.50Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N1 | C | sing | 1.46Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| N22 | C21 | sing | 1.47Å | 1.45Å | |
| N22 | N25 | doub | 1.12Å | 1.17Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C16 | sing | 1.53Å | 1.54Å | |
| C | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| N25 | N26 | doub | 1.12Å | 1.16Å | |
| O7 | C6 | doub | 1.21Å | 1.25Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C6 | O6 | sing | 1.34Å | 1.27Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C2 | 105.6° | 108.8° |
| O3 | C3 | C4 | 110.6° | 108.6° |
| O3 | C3 | H8 | 111.0° | 108.7° |
| C3 | O3 | H9 | 109.5° | 114.1° |
| O | C2 | C3 | 110.2° | 108.9° |
| O | C2 | C1 | 110.6° | 108.6° |
| O | C2 | H6 | 108.0° | 108.8° |
| C2 | O | H7 | 109.5° | 114.0° |
| C3 | C2 | C1 | 113.8° | 112.2° |
| C2 | C3 | C4 | 110.0° | 112.6° |
| C3 | C2 | H6 | 106.8° | 109.0° |
| C2 | C3 | H8 | 109.7° | 108.8° |
| C2 | C1 | N1 | 117.6° | 116.2° |
| C2 | C1 | C | 120.3° | 120.5° |
| C2 | C1 | H5 | 115.5° | 115.1° |
| C1 | C2 | H6 | 107.1° | 109.3° |
| C3 | C4 | O4 | 104.6° | 108.8° |
| C3 | C4 | C5 | 109.4° | 112.4° |
| C4 | C3 | H8 | 109.8° | 109.3° |
| C3 | C4 | H10 | 110.9° | 108.8° |
| N1 | C1 | C | 60.4° | 58.8° |
| C1 | N1 | C7 | 110.6° | 111.2° |
| C1 | N1 | C | 60.9° | 62.9° |
| N1 | C1 | H5 | 116.2° | 117.3° |
| C1 | C | N1 | 58.8° | 58.3° |
| C1 | C | C5 | 119.2° | 120.0° |
| C1 | C | H3 | 116.4° | 115.9° |
| C | C1 | H5 | 115.6° | 117.2° |
| O4 | C4 | C5 | 108.6° | 108.2° |
| O4 | C4 | H10 | 112.3° | 108.8° |
| C4 | O4 | H11 | 109.5° | 114.0° |
| C4 | C5 | C | 114.0° | 112.6° |
| C4 | C5 | C6 | 109.5° | 108.9° |
| C4 | C5 | H2 | 107.5° | 108.8° |
| C5 | C4 | H10 | 110.9° | 109.7° |
| C7 | N1 | C | 113.3° | 111.0° |
| N1 | C7 | C8 | 116.9° | 109.4° |
| N1 | C7 | H12 | 107.6° | 109.5° |
| N1 | C7 | H13 | 107.6° | 109.5° |
| N1 | C | C5 | 117.1° | 120.5° |
| N1 | C | H3 | 116.6° | 115.9° |
| C7 | C8 | C9 | 112.7° | 109.5° |
| C8 | C7 | H12 | 107.6° | 109.4° |
| C8 | C7 | H13 | 107.6° | 109.5° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C7 | C8 | H15 | 108.6° | 109.5° |
| C21 | C19 | C18 | 109.4° | 109.5° |
| C19 | C21 | N22 | 105.2° | 109.5° |
| C21 | C19 | H22 | 109.5° | 109.5° |
| C21 | C19 | H23 | 109.5° | 109.4° |
| C19 | C21 | H24 | 110.6° | 109.5° |
| C19 | C21 | H25 | 110.6° | 109.4° |
| C19 | C18 | C17 | 112.7° | 109.5° |
| C19 | C18 | H20 | 108.7° | 109.5° |
| C19 | C18 | H21 | 108.7° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C19 | H23 | 109.5° | 109.4° |
| C21 | N22 | N25 | 118.4° | 120.0° |
| N22 | C21 | H24 | 110.5° | 109.5° |
| N22 | C21 | H25 | 110.5° | 109.5° |
| N22 | N25 | N26 | 179.1° | 180.0° |
| C8 | C9 | C16 | 111.9° | 109.5° |
| C9 | C8 | H14 | 108.7° | 109.5° |
| C9 | C8 | H15 | 108.7° | 109.5° |
| C8 | C9 | H16 | 108.8° | 109.5° |
| C8 | C9 | H17 | 108.9° | 109.5° |
| C9 | C16 | C17 | 118.2° | 109.5° |
| C16 | C9 | H16 | 108.9° | 109.4° |
| C16 | C9 | H17 | 108.8° | 109.5° |
| C9 | C16 | H18 | 107.2° | 109.4° |
| C9 | C16 | H4 | 107.2° | 109.5° |
| C | C5 | C6 | 110.5° | 108.8° |
| C | C5 | H2 | 107.6° | 108.8° |
| C5 | C | H3 | 116.4° | 114.7° |
| C5 | C6 | O7 | 119.1° | 120.0° |
| C5 | C6 | O6 | 119.1° | 120.0° |
| C6 | C5 | H2 | 107.5° | 108.8° |
| C16 | C17 | C18 | 119.9° | 109.5° |
| C17 | C16 | H18 | 107.2° | 109.5° |
| C16 | C17 | H19 | 106.8° | 109.5° |
| C17 | C16 | H4 | 107.3° | 109.5° |
| C16 | C17 | H27 | 106.8° | 109.5° |
| O7 | C6 | O6 | 121.8° | 120.0° |
| C18 | C17 | H19 | 106.8° | 109.5° |
| C17 | C18 | H20 | 108.6° | 109.5° |
| C17 | C18 | H21 | 108.7° | 109.5° |
| C18 | C17 | H27 | 106.8° | 109.5° |
| C6 | O6 | H1 | 109.5° | 117.0° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | C16 | H4 | 109.5° | 109.4° |
| H19 | C17 | H27 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C2 | O | 68.8° | 72.3° |
| O3 | C3 | C2 | C4 | 119.4° | 120.4° |
| O3 | C3 | C2 | H8 | 119.7° | 118.2° |
| O3 | C3 | C2 | C1 | 166.3° | 167.4° |
| O3 | C3 | C4 | H8 | 122.9° | 118.4° |
| O3 | C3 | C4 | O4 | 60.8° | 55.6° |
| O3 | C3 | C4 | C5 | 177.0° | 175.5° |
| O3 | C3 | C2 | H6 | 48.2° | 46.2° |
| O3 | C3 | C4 | H10 | 60.4° | 62.7° |
| O | C2 | C3 | C1 | 124.9° | 120.3° |
| O | C2 | C3 | H6 | 117.1° | 118.5° |
| O | C2 | C1 | H6 | 117.4° | 118.5° |
| O | C2 | C3 | C4 | 171.8° | 167.2° |
| O | C2 | C1 | N1 | 151.6° | 153.2° |
| O | C2 | C1 | C | 138.3° | 139.1° |
| O | C2 | C1 | H5 | 8.2° | 10.6° |
| O | C2 | C3 | H8 | 50.9° | 45.9° |
| C3 | C2 | C1 | H6 | 117.9° | 121.0° |
| C2 | C3 | C4 | H8 | 120.8° | 121.1° |
| C3 | C2 | C1 | N1 | 83.7° | 86.3° |
| C3 | C2 | C1 | C | 13.6° | 18.7° |
| C2 | C3 | C4 | O4 | 177.1° | 176.2° |
| C2 | C3 | C4 | C5 | 66.7° | 63.9° |
| C3 | C2 | C1 | H5 | 132.9° | 131.1° |
| C3 | C2 | O | H7 | 180.0° | 60.1° |
| C2 | C3 | O3 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | H10 | 55.9° | 57.8° |
| C1 | C2 | C3 | C4 | 46.9° | 46.9° |
| C2 | C1 | N1 | C | 110.9° | 111.4° |
| C2 | C1 | N1 | H5 | 143.2° | 141.8° |
| C2 | C1 | C | H5 | 146.5° | 149.1° |
| C2 | C1 | N1 | C7 | 143.2° | 145.2° |
| C2 | C1 | C | C5 | 0.9° | 5.4° |
| C2 | C1 | C | H3 | 147.0° | 150.3° |
| C1 | C2 | O | H7 | 53.2° | 177.4° |
| C1 | C2 | C3 | H8 | 74.0° | 74.4° |
| C3 | C4 | O4 | C5 | 116.7° | 122.4° |
| C3 | C4 | O4 | H10 | 120.3° | 118.4° |
| C3 | C4 | C5 | H10 | 122.6° | 121.2° |
| C3 | C4 | C5 | C | 51.9° | 47.8° |
| C3 | C4 | C5 | C6 | 176.2° | 168.5° |
| C3 | C4 | C5 | H2 | 67.3° | 73.0° |
| C4 | C3 | C2 | H6 | 71.1° | 74.2° |
| C4 | C3 | O3 | H9 | 61.0° | 57.1° |
| C3 | C4 | O4 | H11 | 180.0° | 60.0° |
| N1 | C1 | C | H5 | 106.9° | 106.9° |
| C1 | N1 | C7 | C | 66.2° | 68.0° |
| C1 | N1 | C7 | C8 | 169.5° | 122.0° |
| N1 | C1 | C | C5 | 105.7° | 109.4° |
| N1 | C1 | C | H3 | 106.4° | 105.8° |
| N1 | C1 | C2 | H6 | 34.2° | 34.7° |
| C1 | N1 | C7 | H12 | 69.4° | 2.1° |
| C1 | N1 | C7 | H13 | 48.4° | 118.0° |
| C1 | C | C5 | C4 | 18.5° | 19.5° |
| C1 | C | C5 | H3 | 147.9° | 145.2° |
| C1 | C | C5 | C6 | 142.3° | 140.3° |
| C1 | C | C5 | H2 | 100.6° | 101.3° |
| C | C1 | C2 | H6 | 104.3° | 102.3° |
| O4 | C4 | C5 | H10 | 123.9° | 118.6° |
| O4 | C4 | C5 | C | 165.4° | 168.0° |
| O4 | C4 | C5 | C6 | 70.3° | 71.3° |
| O4 | C4 | C5 | H2 | 46.2° | 47.2° |
| O4 | C4 | C3 | H8 | 62.0° | 62.8° |
| C4 | C5 | C | N1 | 49.0° | 49.2° |
| C4 | C5 | C | C6 | 123.8° | 120.8° |
| C4 | C5 | C | H2 | 119.1° | 120.8° |
| C4 | C5 | C6 | H2 | 116.5° | 118.5° |
| C4 | C5 | C6 | O7 | 75.0° | 121.6° |
| C4 | C5 | C6 | O6 | 105.5° | 58.7° |
| C4 | C5 | C | H3 | 166.4° | 164.7° |
| C5 | C4 | C3 | H8 | 54.1° | 57.1° |
| C5 | C4 | O4 | H11 | 63.4° | 177.5° |
| N1 | C7 | C8 | H12 | 121.1° | 120.0° |
| N1 | C7 | C8 | H13 | 121.1° | 120.0° |
| N1 | C7 | C8 | C9 | 152.3° | 180.0° |
| C7 | N1 | C | C5 | 149.2° | 147.5° |
| C7 | N1 | C | H3 | 4.7° | 1.9° |
| C7 | N1 | C1 | H5 | 0.0° | 3.4° |
| N1 | C7 | H12 | H13 | 116.6° | 120.0° |
| N1 | C7 | C8 | H14 | 87.2° | 60.0° |
| N1 | C7 | C8 | H15 | 31.8° | 60.0° |
| C | N1 | C7 | C8 | 103.4° | 170.0° |
| N1 | C | C5 | H3 | 144.6° | 146.1° |
| N1 | C | C5 | C6 | 74.8° | 71.6° |
| N1 | C | C5 | H2 | 168.1° | 170.0° |
| C | N1 | C7 | H12 | 135.5° | 70.0° |
| C | N1 | C7 | H13 | 17.7° | 50.0° |
| C7 | C8 | C9 | H14 | 120.5° | 120.0° |
| C7 | C8 | C9 | H15 | 120.5° | 120.0° |
| C7 | C8 | C9 | C16 | 57.9° | 180.0° |
| C8 | C7 | H12 | H13 | 116.6° | 120.0° |
| C7 | C8 | H14 | H15 | 118.5° | 120.0° |
| C7 | C8 | C9 | H16 | 178.3° | 60.0° |
| C7 | C8 | C9 | H17 | 62.4° | 60.0° |
| C21 | C19 | C18 | H22 | 120.0° | 120.1° |
| C21 | C19 | C18 | H23 | 120.0° | 119.9° |
| C19 | C21 | N22 | H24 | 119.3° | 120.0° |
| C19 | C21 | N22 | H25 | 119.3° | 120.0° |
| C19 | C21 | N22 | N25 | 124.2° | 120.0° |
| C21 | C19 | C18 | C17 | 139.6° | 180.0° |
| C21 | C19 | C18 | H20 | 99.9° | 60.0° |
| C21 | C19 | C18 | H21 | 19.1° | 60.0° |
| C21 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C21 | H24 | H25 | 122.0° | 120.0° |
| C18 | C19 | C21 | N22 | 111.1° | 180.0° |
| C19 | C18 | C17 | C16 | 96.2° | 180.0° |
| C19 | C18 | C17 | H20 | 120.5° | 120.0° |
| C19 | C18 | C17 | H21 | 120.5° | 120.0° |
| C19 | C18 | C17 | H19 | 25.3° | 60.0° |
| C19 | C18 | H20 | H21 | 118.5° | 120.0° |
| C18 | C19 | H22 | H23 | 120.0° | 120.0° |
| C18 | C19 | C21 | H24 | 8.2° | 60.0° |
| C18 | C19 | C21 | H25 | 129.6° | 60.0° |
| C19 | C18 | C17 | H27 | 142.3° | 60.0° |
| C21 | N22 | N25 | N26 | 171.4° | 146.4° |
| N22 | C21 | C19 | H22 | 8.9° | 60.0° |
| N22 | C21 | C19 | H23 | 128.9° | 60.0° |
| N22 | C21 | H24 | H25 | 122.0° | 120.0° |
| N25 | N22 | C21 | H24 | 4.9° | 0.0° |
| N25 | N22 | C21 | H25 | 116.5° | 120.0° |
| C8 | C9 | C16 | H16 | 120.4° | 120.0° |
| C8 | C9 | C16 | H17 | 120.3° | 120.0° |
| C8 | C9 | C16 | C17 | 153.7° | 180.0° |
| C9 | C8 | C7 | H12 | 31.3° | 60.1° |
| C9 | C8 | C7 | H13 | 86.6° | 60.0° |
| C9 | C8 | H14 | H15 | 118.5° | 120.0° |
| C8 | C9 | H16 | H17 | 118.9° | 120.0° |
| C8 | C9 | C16 | H18 | 85.0° | 60.0° |
| C8 | C9 | C16 | H4 | 32.5° | 59.9° |
| C9 | C16 | C17 | H18 | 121.2° | 120.0° |
| C9 | C16 | C17 | H4 | 121.2° | 120.1° |
| C9 | C16 | C17 | C18 | 4.5° | 180.0° |
| C16 | C9 | C8 | H14 | 62.6° | 60.0° |
| C16 | C9 | C8 | H15 | 178.4° | 60.0° |
| C16 | C9 | H16 | H17 | 118.9° | 120.0° |
| C9 | C16 | H18 | H4 | 116.0° | 120.0° |
| C9 | C16 | C17 | H19 | 117.0° | 60.0° |
| C9 | C16 | C17 | H27 | 125.9° | 60.0° |
| C | C5 | C6 | H2 | 117.2° | 118.4° |
| C | C5 | C6 | O7 | 51.4° | 1.5° |
| C | C5 | C6 | O6 | 128.1° | 178.1° |
| C5 | C | C1 | H5 | 147.4° | 143.7° |
| C | C5 | C4 | H10 | 70.7° | 73.5° |
| C5 | C6 | O7 | O6 | 179.5° | 179.7° |
| C5 | C6 | O6 | H1 | 179.5° | 179.8° |
| C6 | C5 | C | H3 | 69.8° | 74.5° |
| C6 | C5 | C4 | H10 | 53.6° | 47.3° |
| C16 | C17 | C18 | H19 | 121.5° | 120.0° |
| C16 | C17 | C18 | H27 | 121.5° | 120.0° |
| C17 | C16 | C9 | H16 | 33.4° | 60.0° |
| C17 | C16 | C9 | H17 | 85.9° | 60.0° |
| C17 | C16 | H18 | H4 | 116.1° | 120.0° |
| C16 | C17 | H19 | H27 | 115.3° | 120.0° |
| C16 | C17 | C18 | H20 | 24.3° | 60.0° |
| C16 | C17 | C18 | H21 | 143.3° | 60.0° |
| O7 | C6 | O6 | H1 | 0.0° | 0.1° |
| O7 | C6 | C5 | H2 | 168.6° | 120.0° |
| C18 | C17 | C16 | H18 | 125.7° | 60.0° |
| C18 | C17 | H19 | H27 | 115.3° | 120.0° |
| C17 | C18 | H20 | H21 | 118.5° | 120.0° |
| C17 | C18 | C19 | H22 | 19.7° | 60.0° |
| C17 | C18 | C19 | H23 | 100.4° | 60.0° |
| C18 | C17 | C16 | H4 | 116.8° | 59.9° |
| O6 | C6 | C5 | H2 | 11.0° | 59.7° |
| H2 | C5 | C | H3 | 47.3° | 43.9° |
| H2 | C5 | C4 | H10 | 170.1° | 165.8° |
| H3 | C | C1 | H5 | 0.5° | 1.2° |
| H5 | C1 | C2 | H6 | 109.2° | 107.9° |
| H6 | C2 | O | H7 | 63.7° | 58.6° |
| H6 | C2 | C3 | H8 | 167.9° | 164.5° |
| H8 | C3 | O3 | H9 | 61.2° | 61.7° |
| H8 | C3 | C4 | H10 | 176.7° | 178.9° |
| H10 | C4 | O4 | H11 | 59.7° | 58.3° |
| H12 | C7 | C8 | H14 | 151.8° | 180.0° |
| H12 | C7 | C8 | H15 | 89.2° | 60.0° |
| H13 | C7 | C8 | H14 | 33.9° | 60.0° |
| H13 | C7 | C8 | H15 | 152.9° | 180.0° |
| H14 | C8 | C9 | H16 | 57.8° | 180.0° |
| H14 | C8 | C9 | H17 | 177.1° | 60.0° |
| H15 | C8 | C9 | H16 | 61.2° | 60.0° |
| H15 | C8 | C9 | H17 | 58.1° | 180.0° |
| H16 | C9 | C16 | H18 | 154.6° | 180.0° |
| H16 | C9 | C16 | H4 | 87.9° | 60.0° |
| H17 | C9 | C16 | H18 | 35.3° | 60.0° |
| H17 | C9 | C16 | H4 | 152.8° | 180.0° |
| H18 | C16 | C17 | H19 | 4.2° | 180.0° |
| H18 | C16 | C17 | H27 | 112.9° | 60.0° |
| H19 | C17 | C18 | H20 | 145.8° | 180.0° |
| H19 | C17 | C18 | H21 | 95.2° | 60.0° |
| H19 | C17 | C16 | H4 | 121.7° | 60.0° |
| H20 | C18 | C19 | H22 | 140.1° | 180.0° |
| H20 | C18 | C19 | H23 | 20.1° | 60.0° |
| H20 | C18 | C17 | H27 | 97.2° | 60.0° |
| H21 | C18 | C19 | H22 | 100.9° | 60.0° |
| H21 | C18 | C19 | H23 | 139.1° | 180.0° |
| H21 | C18 | C17 | H27 | 21.8° | 180.0° |
| H22 | C19 | C21 | H24 | 128.2° | 180.0° |
| H22 | C19 | C21 | H25 | 110.4° | 60.0° |
| H23 | C19 | C21 | H24 | 111.8° | 60.0° |
| H23 | C19 | C21 | H25 | 9.6° | 180.0° |
| H4 | C16 | C17 | H27 | 4.7° | 180.0° |
