XHW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | N2 | sing | 1.45Å | 1.45Å | |
| C8 | C7 | sing | 1.55Å | 1.48Å | |
| C8 | N3 | sing | 1.41Å | 1.48Å | |
| C9 | N3 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | CL2 | sing | 1.74Å | 1.72Å | |
| C16 | N3 | sing | 1.46Å | 1.48Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.54Å | 1.49Å | |
| C6 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | N2 | sing | 1.48Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.9° | 120.0° |
| O1 | C1 | N2 | 121.3° | 120.0° |
| C1 | C2 | C3 | 120.7° | 120.5° |
| C2 | C1 | N2 | 119.8° | 120.0° |
| C1 | C2 | C6 | 120.8° | 120.6° |
| C2 | C3 | N1 | 123.9° | 120.5° |
| C3 | C2 | C6 | 117.3° | 118.9° |
| C2 | C3 | H1 | 118.0° | 119.7° |
| C3 | N1 | C4 | 117.2° | 122.0° |
| N1 | C3 | H1 | 118.0° | 119.8° |
| N1 | C4 | C5 | 122.5° | 121.1° |
| N1 | C4 | H2 | 118.7° | 119.5° |
| C4 | C5 | CL1 | 119.9° | 120.4° |
| C4 | C5 | C6 | 120.2° | 119.3° |
| C5 | C4 | H2 | 118.7° | 119.4° |
| CL1 | C5 | C6 | 119.8° | 120.3° |
| C5 | C6 | C2 | 118.6° | 118.3° |
| C5 | C6 | H3 | 120.7° | 120.9° |
| C1 | N2 | C7 | 124.2° | 118.8° |
| C1 | N2 | C18 | 117.4° | 118.7° |
| N2 | C7 | C8 | 111.2° | 109.7° |
| C7 | N2 | C18 | 117.5° | 122.5° |
| N2 | C7 | H5 | 109.1° | 109.5° |
| N2 | C7 | H4 | 109.0° | 109.4° |
| C7 | C8 | N3 | 114.8° | 110.0° |
| C8 | C7 | H5 | 109.0° | 109.4° |
| C8 | C7 | H4 | 109.0° | 109.4° |
| C7 | C8 | H7 | 108.2° | 109.4° |
| C7 | C8 | H6 | 108.1° | 109.4° |
| C8 | N3 | C9 | 110.7° | 111.0° |
| C8 | N3 | C16 | 111.6° | 116.4° |
| N3 | C8 | H7 | 108.1° | 109.4° |
| N3 | C8 | H6 | 108.1° | 109.4° |
| N3 | C9 | C10 | 115.1° | 109.5° |
| C9 | N3 | C16 | 109.8° | 111.0° |
| N3 | C9 | H8 | 108.1° | 109.4° |
| N3 | C9 | H9 | 108.0° | 109.5° |
| C9 | C10 | C11 | 121.5° | 120.0° |
| C9 | C10 | C15 | 121.8° | 120.0° |
| C10 | C9 | H8 | 108.0° | 109.5° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C11 | C10 | C15 | 116.7° | 119.9° |
| C10 | C11 | H10 | 119.5° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C12 | C11 | H10 | 119.5° | 120.0° |
| C11 | C12 | H11 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | H12 | 120.3° | 120.0° |
| C13 | C12 | H11 | 119.8° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C14 | C13 | H12 | 120.3° | 120.0° |
| C13 | C14 | H13 | 120.3° | 120.0° |
| C10 | C15 | CL2 | 119.1° | 120.0° |
| C10 | C15 | C14 | 122.7° | 120.0° |
| CL2 | C15 | C14 | 117.8° | 120.1° |
| N3 | C16 | C17 | 114.9° | 109.1° |
| N3 | C16 | H15 | 108.1° | 109.5° |
| N3 | C16 | H14 | 108.1° | 109.6° |
| C16 | C17 | C18 | 114.9° | 109.6° |
| C16 | C17 | H17 | 108.1° | 109.5° |
| C16 | C17 | H16 | 108.1° | 109.4° |
| C17 | C16 | H15 | 108.1° | 109.5° |
| C17 | C16 | H14 | 108.1° | 109.5° |
| C17 | C18 | N2 | 116.1° | 111.3° |
| C18 | C17 | H17 | 108.1° | 109.4° |
| C18 | C17 | H16 | 108.1° | 109.4° |
| C17 | C18 | H19 | 107.8° | 109.1° |
| C17 | C18 | H18 | 107.8° | 109.1° |
| C2 | C6 | H3 | 120.7° | 120.8° |
| N2 | C18 | H19 | 107.8° | 109.1° |
| N2 | C18 | H18 | 107.8° | 109.1° |
| C15 | C14 | H13 | 120.3° | 120.0° |
| H5 | C7 | H4 | 109.5° | 109.4° |
| H7 | C8 | H6 | 109.4° | 109.3° |
| H17 | C17 | H16 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H15 | C16 | H14 | 109.4° | 109.6° |
| H19 | C18 | H18 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N2 | 178.1° | 180.0° |
| O1 | C1 | C2 | C3 | 70.6° | 47.1° |
| O1 | C1 | N2 | C7 | 177.1° | 3.4° |
| O1 | C1 | C2 | C6 | 96.4° | 132.9° |
| O1 | C1 | N2 | C18 | 14.5° | 176.6° |
| C1 | C2 | C3 | C6 | 167.5° | 180.0° |
| C1 | C2 | C3 | N1 | 173.6° | 180.0° |
| C1 | C2 | C6 | C5 | 171.3° | 180.0° |
| C2 | C1 | N2 | C7 | 0.9° | 176.6° |
| C2 | C1 | N2 | C18 | 167.4° | 3.4° |
| C1 | C2 | C6 | H3 | 8.7° | 0.0° |
| C1 | C2 | C3 | H1 | 6.4° | 0.0° |
| C2 | C3 | N1 | H1 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 6.3° | 0.1° |
| C3 | C2 | C6 | C5 | 3.8° | 0.0° |
| C3 | C2 | C1 | N2 | 107.4° | 132.9° |
| C3 | C2 | C6 | H3 | 176.2° | 180.0° |
| C3 | N1 | C4 | C5 | 4.4° | 0.1° |
| N1 | C3 | C2 | C6 | 6.1° | 0.0° |
| C3 | N1 | C4 | H2 | 175.6° | 180.0° |
| N1 | C4 | C5 | H2 | 180.0° | 179.9° |
| N1 | C4 | C5 | CL1 | 179.3° | 180.0° |
| N1 | C4 | C5 | C6 | 2.6° | 0.0° |
| C4 | N1 | C3 | H1 | 173.7° | 180.0° |
| C4 | C5 | CL1 | C6 | 176.8° | 180.0° |
| C4 | C5 | C6 | C2 | 2.2° | 0.0° |
| C4 | C5 | C6 | H3 | 177.8° | 180.0° |
| CL1 | C5 | C6 | C2 | 179.0° | 180.0° |
| CL1 | C5 | C4 | H2 | 0.7° | 0.0° |
| CL1 | C5 | C6 | H3 | 1.0° | 0.0° |
| C5 | C6 | C2 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 177.5° | 180.0° |
| C1 | N2 | C7 | C18 | 168.4° | 180.0° |
| C1 | N2 | C7 | C8 | 113.1° | 90.2° |
| C1 | N2 | C18 | C17 | 176.7° | 138.3° |
| N2 | C1 | C2 | C6 | 85.5° | 47.0° |
| C1 | N2 | C7 | H5 | 7.1° | 149.7° |
| C1 | N2 | C7 | H4 | 126.6° | 29.8° |
| C1 | N2 | C18 | H19 | 55.8° | 17.8° |
| C1 | N2 | C18 | H18 | 62.3° | 101.2° |
| N2 | C7 | C8 | H5 | 120.3° | 120.1° |
| N2 | C7 | C8 | H4 | 120.2° | 120.1° |
| N2 | C7 | C8 | N3 | 87.5° | 69.7° |
| C7 | N2 | C18 | C17 | 14.1° | 41.7° |
| N2 | C7 | H5 | H4 | 119.2° | 119.9° |
| N2 | C7 | C8 | H7 | 33.3° | 170.1° |
| N2 | C7 | C8 | H6 | 151.7° | 50.4° |
| C7 | N2 | C18 | H19 | 135.1° | 162.1° |
| C7 | N2 | C18 | H18 | 106.8° | 78.8° |
| C7 | C8 | N3 | H7 | 120.8° | 120.2° |
| C7 | C8 | N3 | H6 | 120.8° | 120.1° |
| C7 | C8 | N3 | C9 | 174.0° | 168.3° |
| C7 | C8 | N3 | C16 | 63.4° | 63.4° |
| C8 | C7 | N2 | C18 | 78.5° | 89.7° |
| C8 | C7 | H5 | H4 | 119.2° | 119.8° |
| C7 | C8 | H7 | H6 | 117.6° | 119.7° |
| C8 | N3 | C9 | C16 | 123.7° | 131.1° |
| C8 | N3 | C9 | C10 | 77.5° | 66.0° |
| C8 | N3 | C16 | C17 | 64.9° | 87.0° |
| N3 | C8 | C7 | H5 | 152.2° | 50.4° |
| N3 | C8 | C7 | H4 | 32.7° | 170.2° |
| N3 | C8 | H7 | H6 | 117.6° | 119.7° |
| C8 | N3 | C9 | H8 | 161.7° | 174.0° |
| C8 | N3 | C9 | H9 | 43.4° | 54.0° |
| C8 | N3 | C16 | H15 | 55.9° | 32.9° |
| C8 | N3 | C16 | H14 | 174.2° | 153.1° |
| N3 | C9 | C10 | H8 | 120.8° | 120.0° |
| N3 | C9 | C10 | H9 | 120.8° | 120.0° |
| N3 | C9 | C10 | C11 | 12.0° | 99.8° |
| N3 | C9 | C10 | C15 | 168.6° | 80.0° |
| C9 | N3 | C16 | C17 | 171.9° | 144.8° |
| C9 | N3 | C8 | H7 | 65.2° | 48.1° |
| C9 | N3 | C8 | H6 | 53.2° | 71.5° |
| N3 | C9 | H8 | H9 | 117.4° | 120.0° |
| C9 | N3 | C16 | H15 | 67.3° | 95.4° |
| C9 | N3 | C16 | H14 | 51.1° | 24.9° |
| C9 | C10 | C11 | C15 | 179.4° | 179.8° |
| C9 | C10 | C11 | C12 | 179.7° | 179.7° |
| C9 | C10 | C15 | CL2 | 5.8° | 0.0° |
| C10 | C9 | N3 | C16 | 158.8° | 162.9° |
| C9 | C10 | C15 | C14 | 178.9° | 180.0° |
| C10 | C9 | H8 | H9 | 117.4° | 120.0° |
| C9 | C10 | C11 | H10 | 0.3° | 0.2° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.4° | 0.1° |
| C11 | C10 | C15 | CL2 | 174.8° | 179.7° |
| C11 | C10 | C15 | C14 | 1.7° | 0.2° |
| C11 | C10 | C9 | H8 | 108.8° | 140.3° |
| C11 | C10 | C9 | H9 | 132.8° | 20.3° |
| C10 | C11 | C12 | H11 | 177.6° | 179.7° |
| C11 | C12 | C13 | H11 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 4.7° | 0.2° |
| C12 | C11 | C10 | C15 | 0.9° | 0.1° |
| C11 | C12 | C13 | H12 | 175.3° | 179.9° |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 5.4° | 0.5° |
| C13 | C12 | C11 | H10 | 177.6° | 180.0° |
| C12 | C13 | C14 | H13 | 174.6° | 180.0° |
| C13 | C14 | C15 | C10 | 4.1° | 0.5° |
| C13 | C14 | C15 | CL2 | 177.2° | 179.5° |
| C13 | C14 | C15 | H13 | 180.0° | 179.5° |
| C14 | C13 | C12 | H11 | 175.3° | 180.0° |
| C10 | C15 | CL2 | C14 | 173.4° | 180.0° |
| C15 | C10 | C9 | H8 | 70.6° | 40.0° |
| C15 | C10 | C9 | H9 | 47.8° | 160.0° |
| C15 | C10 | C11 | H10 | 179.1° | 180.0° |
| C10 | C15 | C14 | H13 | 175.9° | 180.0° |
| CL2 | C15 | C14 | H13 | 2.8° | 0.1° |
| N3 | C16 | C17 | H15 | 120.8° | 119.9° |
| N3 | C16 | C17 | H14 | 120.8° | 119.9° |
| N3 | C16 | C17 | C18 | 85.7° | 92.4° |
| C16 | N3 | C8 | H7 | 57.4° | 176.3° |
| C16 | N3 | C8 | H6 | 175.9° | 56.7° |
| N3 | C16 | C17 | H17 | 153.5° | 147.6° |
| N3 | C16 | C17 | H16 | 35.1° | 27.7° |
| C16 | N3 | C9 | H8 | 38.0° | 42.9° |
| C16 | N3 | C9 | H9 | 80.3° | 77.1° |
| N3 | C16 | H15 | H14 | 117.5° | 120.2° |
| C16 | C17 | C18 | H17 | 120.8° | 120.1° |
| C16 | C17 | C18 | H16 | 120.8° | 120.0° |
| C16 | C17 | C18 | N2 | 57.7° | 40.0° |
| C16 | C17 | H17 | H16 | 117.5° | 119.9° |
| C17 | C16 | H15 | H14 | 117.5° | 120.2° |
| C16 | C17 | C18 | H19 | 63.3° | 80.4° |
| C16 | C17 | C18 | H18 | 178.6° | 160.5° |
| C17 | C18 | N2 | H19 | 121.0° | 120.5° |
| C17 | C18 | N2 | H18 | 120.9° | 120.5° |
| C18 | C17 | H17 | H16 | 117.5° | 119.9° |
| C18 | C17 | C16 | H15 | 35.1° | 27.5° |
| C18 | C17 | C16 | H14 | 153.5° | 147.7° |
| C17 | C18 | H19 | H18 | 117.0° | 119.1° |
| C6 | C2 | C3 | H1 | 173.9° | 180.0° |
| C18 | N2 | C7 | H5 | 161.2° | 30.3° |
| C18 | N2 | C7 | H4 | 41.7° | 150.2° |
| N2 | C18 | C17 | H17 | 178.5° | 160.1° |
| N2 | C18 | C17 | H16 | 63.1° | 80.0° |
| N2 | C18 | H19 | H18 | 117.0° | 119.2° |
| C15 | C14 | C13 | H12 | 174.6° | 179.8° |
| H5 | C7 | C8 | H7 | 87.0° | 69.8° |
| H5 | C7 | C8 | H6 | 31.4° | 170.5° |
| H4 | C7 | C8 | H7 | 153.5° | 50.0° |
| H4 | C7 | C8 | H6 | 88.1° | 69.7° |
| H12 | C13 | C12 | H11 | 4.7° | 0.2° |
| H12 | C13 | C14 | H13 | 5.4° | 0.2° |
| H17 | C17 | C16 | H15 | 85.7° | 92.5° |
| H17 | C17 | C16 | H14 | 32.7° | 27.7° |
| H17 | C17 | C18 | H19 | 57.5° | 39.6° |
| H17 | C17 | C18 | H18 | 60.6° | 79.4° |
| H16 | C17 | C16 | H15 | 155.9° | 147.5° |
| H16 | C17 | C16 | H14 | 85.7° | 92.3° |
| H16 | C17 | C18 | H19 | 175.9° | 159.5° |
| H16 | C17 | C18 | H18 | 57.8° | 40.5° |
| H10 | C11 | C12 | H11 | 2.4° | 0.2° |
