XHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.48Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C9 | C13 | sing | 1.54Å | 1.55Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H22 | sing | 1.01Å | 1.00Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å | |
| O2 | H25 | sing | 0.97Å | 0.95Å | |
| O3 | H26 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 85.56Å | |
| C2 | C1 | sing | 1.53Å | 0.00Å | |
| C1 | N1 | sing | 1.46Å | 0.00Å | |
| N1 | N2 | doub | 1.24Å | 0.00Å | |
| N2 | N3 | sing | 1.40Å | 0.00Å | |
| C2 | H21 | sing | 1.09Å | 0.00Å | |
| C2 | H23 | sing | 1.09Å | 0.00Å | |
| C1 | H27 | sing | 1.09Å | 0.00Å | |
| C1 | H28 | sing | 1.09Å | 0.00Å | |
| N3 | H29 | sing | 0.97Å | 0.00Å | |
| N3 | H30 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 116.7° | 109.4° |
| C3 | C4 | H1 | 107.6° | 109.5° |
| C3 | C4 | H2 | 107.6° | 109.5° |
| C4 | C3 | H19 | 120.0° | 109.5° |
| C4 | C3 | H20 | 119.9° | 109.4° |
| C4 | C3 | C2 | 60.2° | 109.4° |
| C4 | C5 | C6 | 115.0° | 109.4° |
| C5 | C4 | H1 | 107.6° | 109.5° |
| C5 | C4 | H2 | 107.6° | 109.4° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| C4 | C5 | H6 | 108.1° | 109.5° |
| C5 | C6 | C7 | 114.5° | 109.5° |
| C6 | C5 | H5 | 108.1° | 109.4° |
| C6 | C5 | H6 | 108.1° | 109.5° |
| C5 | C6 | H7 | 108.2° | 109.5° |
| C5 | C6 | H8 | 108.2° | 109.5° |
| C6 | C7 | C8 | 113.1° | 109.5° |
| C7 | C6 | H7 | 108.2° | 109.4° |
| C7 | C6 | H8 | 108.2° | 109.5° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C6 | C7 | H11 | 108.6° | 109.5° |
| C7 | C8 | N4 | 114.3° | 109.5° |
| C8 | C7 | H10 | 108.6° | 109.5° |
| C8 | C7 | H11 | 108.6° | 109.4° |
| C7 | C8 | H12 | 108.2° | 109.5° |
| C7 | C8 | H13 | 108.2° | 109.5° |
| C8 | N4 | C9 | 115.2° | 111.0° |
| N4 | C8 | H12 | 108.2° | 109.5° |
| N4 | C8 | H13 | 108.2° | 109.5° |
| C8 | N4 | H22 | 108.0° | 111.0° |
| N4 | C9 | C10 | 120.6° | 110.0° |
| N4 | C9 | C13 | 115.6° | 110.1° |
| N4 | C9 | H14 | 106.0° | 110.0° |
| C9 | N4 | H22 | 108.0° | 111.1° |
| O1 | C11 | C10 | 118.0° | 110.9° |
| O1 | C11 | C12 | 109.2° | 110.8° |
| O1 | C11 | H9 | 108.7° | 110.7° |
| C11 | O1 | H24 | 109.5° | 114.1° |
| C9 | C10 | C11 | 105.3° | 104.2° |
| C10 | C9 | C13 | 102.5° | 106.6° |
| C10 | C9 | H14 | 105.5° | 110.0° |
| C9 | C10 | H15 | 110.5° | 110.5° |
| C9 | C10 | H16 | 110.5° | 110.5° |
| C10 | C11 | C12 | 106.0° | 102.8° |
| C10 | C11 | H9 | 107.2° | 110.7° |
| C11 | C10 | H15 | 110.5° | 110.5° |
| C11 | C10 | H16 | 110.5° | 110.5° |
| C9 | C13 | C12 | 100.6° | 106.6° |
| C9 | C13 | C14 | 118.0° | 110.0° |
| C13 | C9 | H14 | 105.3° | 110.1° |
| C9 | C13 | H18 | 107.8° | 110.0° |
| C11 | C12 | C13 | 101.3° | 104.2° |
| C11 | C12 | O2 | 112.0° | 110.4° |
| C12 | C11 | H9 | 107.3° | 110.8° |
| C11 | C12 | H17 | 109.4° | 110.5° |
| C13 | C12 | O2 | 113.3° | 110.5° |
| C12 | C13 | C14 | 113.8° | 110.0° |
| C13 | C12 | H17 | 109.4° | 110.5° |
| C12 | C13 | H18 | 107.9° | 110.1° |
| O2 | C12 | H17 | 110.9° | 110.6° |
| C12 | O2 | H25 | 109.5° | 114.1° |
| C13 | C14 | O3 | 112.3° | 109.5° |
| C13 | C14 | H3 | 108.8° | 109.5° |
| C13 | C14 | H4 | 108.7° | 109.5° |
| C14 | C13 | H18 | 108.2° | 110.0° |
| O3 | C14 | H3 | 108.7° | 109.4° |
| O3 | C14 | H4 | 108.8° | 109.5° |
| C14 | O3 | H26 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 110.5° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H19 | C3 | C2 | 120.0° | 109.5° |
| H20 | C3 | C2 | 120.0° | 109.5° |
| C3 | C2 | C1 | 90.0° | 109.4° |
| C3 | C2 | H21 | 90.0° | 109.5° |
| C3 | C2 | H23 | 90.0° | 109.4° |
| C2 | C1 | N1 | 90.0° | 109.4° |
| C1 | C2 | H21 | 90.0° | 109.5° |
| C1 | C2 | H23 | 90.0° | 109.5° |
| C2 | C1 | H27 | 90.0° | 109.5° |
| C2 | C1 | H28 | 90.0° | 109.4° |
| C1 | N1 | N2 | 90.0° | 120.0° |
| N1 | C1 | H27 | 90.0° | 109.5° |
| N1 | C1 | H28 | 90.0° | 109.5° |
| N1 | N2 | N3 | 90.0° | 120.0° |
| N2 | N3 | H29 | 90.0° | 119.9° |
| N2 | N3 | H30 | 90.0° | 120.0° |
| H21 | C2 | H23 | 90.0° | 109.5° |
| H27 | C1 | H28 | 90.0° | 109.5° |
| H29 | N3 | H30 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H1 | 121.1° | 120.0° |
| C3 | C4 | C5 | H2 | 121.1° | 120.0° |
| C3 | C4 | C5 | C6 | 170.9° | 180.0° |
| C3 | C4 | H1 | H2 | 116.7° | 120.1° |
| C3 | C4 | C5 | H5 | 68.4° | 60.1° |
| C3 | C4 | C5 | H6 | 50.0° | 60.0° |
| C4 | C3 | H19 | H20 | 144.6° | 120.0° |
| C4 | C3 | H19 | C2 | 70.8° | 120.0° |
| C4 | C3 | H20 | C2 | 70.8° | 119.9° |
| C4 | C3 | C2 | C1 | 90.0° | 180.0° |
| C4 | C3 | C2 | H21 | 90.0° | 60.0° |
| C4 | C3 | C2 | H23 | 90.0° | 60.0° |
| C4 | C5 | C6 | H5 | 120.8° | 120.0° |
| C4 | C5 | C6 | H6 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 89.6° | 180.0° |
| C5 | C4 | H1 | H2 | 116.7° | 120.0° |
| C4 | C5 | H5 | H6 | 117.5° | 120.1° |
| C4 | C5 | C6 | H7 | 31.1° | 60.1° |
| C4 | C5 | C6 | H8 | 149.7° | 60.0° |
| C5 | C4 | C3 | H19 | 26.8° | 60.0° |
| C5 | C4 | C3 | H20 | 114.1° | 60.0° |
| C5 | C4 | C3 | C2 | 136.4° | 180.0° |
| C5 | C6 | C7 | H7 | 120.7° | 120.0° |
| C5 | C6 | C7 | H8 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 174.8° | 180.0° |
| C6 | C5 | C4 | H1 | 49.8° | 60.0° |
| C6 | C5 | C4 | H2 | 68.1° | 60.1° |
| C6 | C5 | H5 | H6 | 117.5° | 120.0° |
| C5 | C6 | H7 | H8 | 117.7° | 120.0° |
| C5 | C6 | C7 | H10 | 64.7° | 60.0° |
| C5 | C6 | C7 | H11 | 54.2° | 60.0° |
| C6 | C7 | C8 | H10 | 120.6° | 120.1° |
| C6 | C7 | C8 | H11 | 120.6° | 120.0° |
| C6 | C7 | C8 | N4 | 171.1° | 180.0° |
| C7 | C6 | C5 | H5 | 149.6° | 60.0° |
| C7 | C6 | C5 | H6 | 31.2° | 60.0° |
| C7 | C6 | H7 | H8 | 117.7° | 120.0° |
| C6 | C7 | H10 | H11 | 118.4° | 120.0° |
| C6 | C7 | C8 | H12 | 68.2° | 60.0° |
| C6 | C7 | C8 | H13 | 50.4° | 60.0° |
| C7 | C8 | N4 | H12 | 120.7° | 120.0° |
| C7 | C8 | N4 | H13 | 120.7° | 120.0° |
| C7 | C8 | N4 | C9 | 173.3° | 180.0° |
| C8 | C7 | C6 | H7 | 54.0° | 60.0° |
| C8 | C7 | C6 | H8 | 64.5° | 60.0° |
| C8 | C7 | H10 | H11 | 118.3° | 119.9° |
| C7 | C8 | H12 | H13 | 117.8° | 120.0° |
| C7 | C8 | N4 | H22 | 65.9° | 56.0° |
| C8 | N4 | C9 | H22 | 120.8° | 124.0° |
| C8 | N4 | C9 | C10 | 64.8° | 87.8° |
| C8 | N4 | C9 | C13 | 170.9° | 155.0° |
| N4 | C8 | C7 | H10 | 50.5° | 59.9° |
| N4 | C8 | C7 | H11 | 68.3° | 60.0° |
| N4 | C8 | H12 | H13 | 117.8° | 120.0° |
| C8 | N4 | C9 | H14 | 54.6° | 33.5° |
| N4 | C9 | C10 | C13 | 130.2° | 119.3° |
| N4 | C9 | C10 | H14 | 119.8° | 121.4° |
| N4 | C9 | C10 | C11 | 105.2° | 142.9° |
| N4 | C9 | C13 | H14 | 116.7° | 121.4° |
| N4 | C9 | C13 | C12 | 88.1° | 119.3° |
| N4 | C9 | C13 | C14 | 36.3° | 0.0° |
| C9 | N4 | C8 | H12 | 52.6° | 60.0° |
| C9 | N4 | C8 | H13 | 66.0° | 60.0° |
| N4 | C9 | C10 | H15 | 135.4° | 24.3° |
| N4 | C9 | C10 | H16 | 14.1° | 98.4° |
| N4 | C9 | C13 | H18 | 159.1° | 121.4° |
| O1 | C11 | C10 | C9 | 127.3° | 156.4° |
| O1 | C11 | C10 | C12 | 122.7° | 118.4° |
| O1 | C11 | C10 | H9 | 123.0° | 123.3° |
| O1 | C11 | C12 | H9 | 117.6° | 123.2° |
| O1 | C11 | C12 | C13 | 160.6° | 156.5° |
| O1 | C11 | C12 | O2 | 78.3° | 84.9° |
| O1 | C11 | C10 | H15 | 113.4° | 37.7° |
| O1 | C11 | C10 | H16 | 7.9° | 84.9° |
| O1 | C11 | C12 | H17 | 45.1° | 37.8° |
| C9 | C10 | C11 | H15 | 119.4° | 118.7° |
| C9 | C10 | C11 | H16 | 119.4° | 118.7° |
| C10 | C9 | C13 | H14 | 110.1° | 119.3° |
| C9 | C10 | C11 | C12 | 4.6° | 37.9° |
| C10 | C9 | C13 | C12 | 45.2° | 0.0° |
| C10 | C9 | C13 | C14 | 169.5° | 119.3° |
| C9 | C10 | C11 | H9 | 109.8° | 80.4° |
| C9 | C10 | H15 | H16 | 121.9° | 122.6° |
| C10 | C9 | C13 | H18 | 67.7° | 119.3° |
| C10 | C9 | N4 | H22 | 56.0° | 36.2° |
| C11 | C10 | C9 | C13 | 25.0° | 23.6° |
| C10 | C11 | C12 | H9 | 114.3° | 118.3° |
| C10 | C11 | C12 | C13 | 32.5° | 38.0° |
| C10 | C11 | C12 | O2 | 153.7° | 156.6° |
| C11 | C10 | C9 | H14 | 135.0° | 95.7° |
| C11 | C10 | H15 | H16 | 121.9° | 122.6° |
| C10 | C11 | C12 | H17 | 82.9° | 80.7° |
| C10 | C11 | O1 | H24 | 180.0° | 66.5° |
| C9 | C13 | C12 | C11 | 47.7° | 23.6° |
| C9 | C13 | C12 | C14 | 127.2° | 119.3° |
| C9 | C13 | C12 | H18 | 112.8° | 119.3° |
| C9 | C13 | C12 | O2 | 167.9° | 142.2° |
| C9 | C13 | C14 | H18 | 122.6° | 121.3° |
| C9 | C13 | C14 | O3 | 81.2° | 175.0° |
| C9 | C13 | C14 | H3 | 158.4° | 65.0° |
| C9 | C13 | C14 | H4 | 39.3° | 54.9° |
| C13 | C9 | C10 | H15 | 94.3° | 95.1° |
| C13 | C9 | C10 | H16 | 144.4° | 142.3° |
| C9 | C13 | C12 | H17 | 67.7° | 95.1° |
| C13 | C9 | N4 | H22 | 68.3° | 81.0° |
| C11 | C12 | C13 | O2 | 120.2° | 118.6° |
| C11 | C12 | C13 | H17 | 115.5° | 118.7° |
| C11 | C12 | O2 | H17 | 122.6° | 122.6° |
| C11 | C12 | C13 | C14 | 174.9° | 142.9° |
| C12 | C11 | C10 | H15 | 123.9° | 80.7° |
| C12 | C11 | C10 | H16 | 114.8° | 156.6° |
| C11 | C12 | C13 | H18 | 65.0° | 95.7° |
| C12 | C11 | O1 | H24 | 59.0° | 180.0° |
| C11 | C12 | O2 | H25 | 180.0° | 61.5° |
| C13 | C12 | O2 | H17 | 123.5° | 122.7° |
| C12 | C13 | C14 | H18 | 119.9° | 121.5° |
| C12 | C13 | C14 | O3 | 161.3° | 67.8° |
| C12 | C13 | C14 | H3 | 40.9° | 52.1° |
| C12 | C13 | C14 | H4 | 78.2° | 172.1° |
| C13 | C12 | C11 | H9 | 81.8° | 80.3° |
| C12 | C13 | C9 | H14 | 155.3° | 119.3° |
| C13 | C12 | O2 | H25 | 66.1° | 176.2° |
| O2 | C12 | C13 | C14 | 64.9° | 98.5° |
| O2 | C12 | C11 | H9 | 39.4° | 38.3° |
| O2 | C12 | C13 | H18 | 55.2° | 23.0° |
| C13 | C14 | O3 | H3 | 120.4° | 120.0° |
| C13 | C14 | O3 | H4 | 120.4° | 120.1° |
| C13 | C14 | H3 | H4 | 118.7° | 120.0° |
| C14 | C13 | C9 | H14 | 80.4° | 121.4° |
| C14 | C13 | C12 | H17 | 59.4° | 24.2° |
| C13 | C14 | O3 | H26 | 180.0° | 180.0° |
| O3 | C14 | H3 | H4 | 118.7° | 120.0° |
| O3 | C14 | C13 | H18 | 41.4° | 53.6° |
| H1 | C4 | C5 | H5 | 170.6° | 59.9° |
| H1 | C4 | C5 | H6 | 71.0° | 180.0° |
| H1 | C4 | C3 | H19 | 94.3° | 180.0° |
| H1 | C4 | C3 | H20 | 124.9° | 59.9° |
| H1 | C4 | C3 | C2 | 15.3° | 60.0° |
| H2 | C4 | C5 | H5 | 52.7° | 180.0° |
| H2 | C4 | C5 | H6 | 171.1° | 60.0° |
| H2 | C4 | C3 | H19 | 147.9° | 60.0° |
| H2 | C4 | C3 | H20 | 7.0° | 180.0° |
| H2 | C4 | C3 | C2 | 102.6° | 60.1° |
| H3 | C14 | C13 | H18 | 79.0° | 173.6° |
| H3 | C14 | O3 | H26 | 59.6° | 60.0° |
| H4 | C14 | C13 | H18 | 161.8° | 66.4° |
| H4 | C14 | O3 | H26 | 59.6° | 60.0° |
| H5 | C5 | C6 | H7 | 89.7° | 180.0° |
| H5 | C5 | C6 | H8 | 28.8° | 60.0° |
| H6 | C5 | C6 | H7 | 151.9° | 60.0° |
| H6 | C5 | C6 | H8 | 89.5° | 180.0° |
| H7 | C6 | C7 | H10 | 174.6° | 180.0° |
| H7 | C6 | C7 | H11 | 66.5° | 60.0° |
| H8 | C6 | C7 | H10 | 56.0° | 60.0° |
| H8 | C6 | C7 | H11 | 174.9° | 180.0° |
| H9 | C11 | C10 | H15 | 9.6° | 161.0° |
| H9 | C11 | C10 | H16 | 130.8° | 38.3° |
| H9 | C11 | C12 | H17 | 162.8° | 161.0° |
| H9 | C11 | O1 | H24 | 57.8° | 56.8° |
| H10 | C7 | C8 | H12 | 171.3° | 179.9° |
| H10 | C7 | C8 | H13 | 70.2° | 60.1° |
| H11 | C7 | C8 | H12 | 52.4° | 60.0° |
| H11 | C7 | C8 | H13 | 171.0° | 180.0° |
| H12 | C8 | N4 | H22 | 173.4° | 176.0° |
| H13 | C8 | N4 | H22 | 54.8° | 64.0° |
| H14 | C9 | C10 | H15 | 15.7° | 145.6° |
| H14 | C9 | C10 | H16 | 105.6° | 23.0° |
| H14 | C9 | C13 | H18 | 42.4° | 0.1° |
| H14 | C9 | N4 | H22 | 175.5° | 157.6° |
| H17 | C12 | C13 | H18 | 179.5° | 145.7° |
| H17 | C12 | O2 | H25 | 57.4° | 61.1° |
| H19 | C3 | H20 | C2 | 144.7° | 120.1° |
| H19 | C3 | C2 | C1 | 90.0° | 60.0° |
| H19 | C3 | C2 | H21 | 90.0° | 180.0° |
| H19 | C3 | C2 | H23 | 90.0° | 60.0° |
| H20 | C3 | C2 | C1 | 90.0° | 60.1° |
| H20 | C3 | C2 | H21 | 90.0° | 59.9° |
| H20 | C3 | C2 | H23 | 90.0° | 180.0° |
| C3 | C2 | C1 | H21 | 90.0° | 120.0° |
| C3 | C2 | C1 | H23 | 90.0° | 119.9° |
| C3 | C2 | C1 | N1 | 90.0° | 180.0° |
| C3 | C2 | H21 | H23 | 90.0° | 120.0° |
| C3 | C2 | C1 | H27 | 90.0° | 60.0° |
| C3 | C2 | C1 | H28 | 90.0° | 60.0° |
| C2 | C1 | N1 | H27 | 90.0° | 120.0° |
| C2 | C1 | N1 | H28 | 90.0° | 120.0° |
| C2 | C1 | N1 | N2 | 90.0° | 120.0° |
| C1 | C2 | H21 | H23 | 90.0° | 120.0° |
| C2 | C1 | H27 | H28 | 90.0° | 120.0° |
| C1 | N1 | N2 | N3 | 90.0° | 180.0° |
| N1 | C1 | C2 | H21 | 90.0° | 60.0° |
| N1 | C1 | C2 | H23 | 90.0° | 60.1° |
| N1 | C1 | H27 | H28 | 90.0° | 120.0° |
| N2 | N1 | C1 | H27 | 90.0° | 0.0° |
| N2 | N1 | C1 | H28 | 90.0° | 120.0° |
| N1 | N2 | N3 | H29 | 90.0° | 0.0° |
| N1 | N2 | N3 | H30 | 90.0° | 180.0° |
| N2 | N3 | H29 | H30 | 90.0° | 179.9° |
| H21 | C2 | C1 | H27 | 90.0° | 180.0° |
| H21 | C2 | C1 | H28 | 90.0° | 60.0° |
| H23 | C2 | C1 | H27 | 90.0° | 60.0° |
| H23 | C2 | C1 | H28 | 90.0° | 180.0° |
