XHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N20 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.46Å | 1.43Å | Aromatic |
| C17 | N16 | doub | 1.30Å | 1.29Å | Aromatic |
| N20 | C21 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | C23 | doub | 1.41Å | 1.42Å | Aromatic |
| N16 | N15 | sing | 1.40Å | 1.40Å | Aromatic |
| C32 | O31 | sing | 1.43Å | 1.43Å | |
| O31 | C30 | sing | 1.36Å | 1.38Å | |
| C21 | C24 | sing | 1.48Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | N15 | sing | 1.37Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C30 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| N15 | C13 | sing | 1.40Å | 1.40Å | |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | F26 | sing | 1.35Å | 1.35Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N14 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N6 | sing | 1.39Å | 1.41Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.47Å | 1.49Å | |
| N6 | C7 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| N2 | C8 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N20 | C19 | C18 | 120.0° | 120.3° |
| C19 | N20 | C21 | 122.2° | 122.2° |
| N20 | C19 | H15 | 120.0° | 119.8° |
| C19 | C18 | C17 | 133.3° | 134.7° |
| C19 | C18 | C23 | 120.4° | 119.1° |
| C18 | C19 | H15 | 120.0° | 119.9° |
| C18 | C17 | N16 | 109.5° | 107.8° |
| C17 | C18 | C23 | 106.4° | 106.2° |
| C18 | C17 | H14 | 125.2° | 126.1° |
| C17 | N16 | N15 | 109.4° | 110.2° |
| N16 | C17 | H14 | 125.3° | 126.1° |
| N20 | C21 | C24 | 116.6° | 119.4° |
| N20 | C21 | C22 | 121.5° | 121.2° |
| C18 | C23 | N15 | 105.6° | 106.8° |
| C18 | C23 | C22 | 117.3° | 118.3° |
| N16 | N15 | C23 | 109.0° | 109.0° |
| N16 | N15 | C13 | 124.1° | 125.5° |
| C32 | O31 | C30 | 120.5° | 117.0° |
| O31 | C32 | H17 | 109.5° | 109.5° |
| O31 | C32 | H18 | 109.5° | 109.4° |
| O31 | C32 | H19 | 109.5° | 109.5° |
| O31 | C30 | C24 | 117.1° | 120.1° |
| O31 | C30 | C29 | 125.3° | 120.1° |
| C24 | C21 | C22 | 121.9° | 119.4° |
| C21 | C24 | C30 | 121.6° | 120.2° |
| C21 | C24 | C25 | 117.2° | 120.2° |
| C21 | C22 | C23 | 118.7° | 118.8° |
| C21 | C22 | H22 | 120.6° | 120.6° |
| N15 | C23 | C22 | 137.1° | 134.9° |
| C23 | N15 | C13 | 126.8° | 125.5° |
| C23 | C22 | H22 | 120.7° | 120.6° |
| C24 | C30 | C29 | 117.7° | 119.8° |
| C30 | C24 | C25 | 121.2° | 119.6° |
| C30 | C29 | C28 | 120.8° | 120.1° |
| C30 | C29 | H24 | 119.6° | 119.9° |
| C24 | C25 | F26 | 118.8° | 120.1° |
| C24 | C25 | C27 | 119.7° | 119.9° |
| N15 | C13 | C12 | 121.1° | 119.7° |
| N15 | C13 | N14 | 120.1° | 119.6° |
| C29 | C28 | C27 | 120.2° | 120.3° |
| C29 | C28 | H23 | 119.9° | 119.9° |
| C28 | C29 | H24 | 119.6° | 119.9° |
| F26 | C25 | C27 | 121.4° | 120.0° |
| C25 | C27 | C28 | 120.3° | 120.2° |
| C25 | C27 | H16 | 119.8° | 119.9° |
| C28 | C27 | H16 | 119.8° | 119.9° |
| C27 | C28 | H23 | 119.9° | 119.8° |
| C12 | C13 | N14 | 118.8° | 120.7° |
| C13 | C12 | C11 | 119.2° | 119.3° |
| C13 | C12 | H13 | 120.4° | 120.3° |
| C13 | N14 | C9 | 125.3° | 121.5° |
| C12 | C11 | C10 | 120.1° | 118.6° |
| C12 | C11 | H12 | 119.9° | 120.7° |
| C11 | C12 | H13 | 120.4° | 120.4° |
| N14 | C9 | N6 | 117.6° | 119.7° |
| N14 | C9 | C10 | 117.4° | 120.7° |
| C4 | C5 | N6 | 109.8° | 109.4° |
| C5 | C4 | N2 | 109.3° | 109.3° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C5 | N6 | C9 | 120.1° | 111.0° |
| C5 | N6 | C7 | 117.0° | 110.9° |
| N6 | C5 | H6 | 109.4° | 109.5° |
| N6 | C5 | H7 | 109.4° | 109.5° |
| C11 | C10 | C9 | 119.2° | 119.2° |
| C10 | C11 | H12 | 120.0° | 120.7° |
| C11 | C10 | H21 | 120.4° | 120.4° |
| N6 | C9 | C10 | 125.0° | 119.7° |
| C9 | N6 | C7 | 121.0° | 111.0° |
| C9 | C10 | H21 | 120.4° | 120.4° |
| C4 | N2 | C1 | 112.1° | 111.0° |
| C4 | N2 | C8 | 107.9° | 110.9° |
| N2 | C4 | H4 | 109.5° | 109.6° |
| N2 | C4 | H5 | 109.5° | 109.5° |
| N6 | C7 | C8 | 111.0° | 109.3° |
| N6 | C7 | H8 | 109.1° | 109.5° |
| N6 | C7 | H9 | 109.1° | 109.6° |
| C1 | N2 | C8 | 112.2° | 111.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C8 | C7 | 111.8° | 109.4° |
| N2 | C8 | H10 | 108.9° | 109.5° |
| N2 | C8 | H11 | 108.9° | 109.5° |
| C8 | C7 | H8 | 109.1° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C7 | C8 | H10 | 108.9° | 109.5° |
| C7 | C8 | H11 | 108.9° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.6° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H17 | C32 | H18 | 109.4° | 109.4° |
| H17 | C32 | H19 | 109.5° | 109.5° |
| H18 | C32 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | C18 | H15 | 180.0° | 180.0° |
| N20 | C19 | C18 | C17 | 178.9° | 180.0° |
| N20 | C19 | C18 | C23 | 0.8° | 0.1° |
| C19 | N20 | C21 | C24 | 179.2° | 180.0° |
| C19 | N20 | C21 | C22 | 2.2° | 0.1° |
| C19 | C18 | C17 | C23 | 179.7° | 180.0° |
| C19 | C18 | C17 | N16 | 179.0° | 180.0° |
| C18 | C19 | N20 | C21 | 2.0° | 0.0° |
| C19 | C18 | C23 | N15 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.3° | 0.0° |
| C19 | C18 | C17 | H14 | 1.0° | 0.2° |
| C18 | C17 | N16 | H14 | 180.0° | 179.8° |
| C18 | C17 | N16 | N15 | 1.2° | 0.0° |
| C17 | C18 | C23 | N15 | 0.2° | 0.0° |
| C17 | C18 | C23 | C22 | 180.0° | 180.0° |
| C17 | C18 | C19 | H15 | 1.1° | 0.0° |
| N16 | C17 | C18 | C23 | 0.7° | 0.0° |
| C17 | N16 | N15 | C23 | 1.3° | 0.0° |
| C17 | N16 | N15 | C13 | 179.2° | 180.0° |
| N20 | C21 | C24 | C22 | 178.5° | 179.9° |
| N20 | C21 | C22 | C23 | 1.1° | 0.1° |
| N20 | C21 | C24 | C30 | 107.7° | 47.6° |
| N20 | C21 | C24 | C25 | 70.2° | 132.1° |
| C21 | N20 | C19 | H15 | 178.0° | 180.0° |
| N20 | C21 | C22 | H22 | 178.9° | 179.9° |
| C18 | C23 | N15 | N16 | 0.9° | 0.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.1° |
| C18 | C23 | N15 | C22 | 179.7° | 180.0° |
| C18 | C23 | N15 | C13 | 178.7° | 180.0° |
| C23 | C18 | C17 | H14 | 179.3° | 179.8° |
| C23 | C18 | C19 | H15 | 179.3° | 180.0° |
| C18 | C23 | C22 | H22 | 179.9° | 179.9° |
| N16 | N15 | C23 | C13 | 177.8° | 180.0° |
| N16 | N15 | C23 | C22 | 179.4° | 180.0° |
| N16 | N15 | C13 | C12 | 21.8° | 24.9° |
| N16 | N15 | C13 | N14 | 158.3° | 155.0° |
| N15 | N16 | C17 | H14 | 178.7° | 179.8° |
| C32 | O31 | C30 | C24 | 179.6° | 179.9° |
| C32 | O31 | C30 | C29 | 0.9° | 0.0° |
| O31 | C32 | H17 | H18 | 120.0° | 120.0° |
| O31 | C32 | H17 | H19 | 120.0° | 120.1° |
| O31 | C32 | H18 | H19 | 120.0° | 120.0° |
| O31 | C30 | C24 | C21 | 2.1° | 0.1° |
| O31 | C30 | C24 | C29 | 178.9° | 179.9° |
| O31 | C30 | C24 | C25 | 180.0° | 179.7° |
| O31 | C30 | C29 | C28 | 179.3° | 179.9° |
| C30 | O31 | C32 | H17 | 180.0° | 180.0° |
| C30 | O31 | C32 | H18 | 60.0° | 60.0° |
| C30 | O31 | C32 | H19 | 60.0° | 59.9° |
| O31 | C30 | C29 | H24 | 0.7° | 0.0° |
| C24 | C21 | C22 | C23 | 179.5° | 180.0° |
| C21 | C24 | C30 | C25 | 177.8° | 179.7° |
| C21 | C24 | C30 | C29 | 179.0° | 180.0° |
| C21 | C24 | C25 | F26 | 1.4° | 0.0° |
| C21 | C24 | C25 | C27 | 178.8° | 180.0° |
| C24 | C21 | C22 | H22 | 0.4° | 0.2° |
| C21 | C22 | C23 | N15 | 179.9° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C24 | C30 | 70.8° | 132.6° |
| C22 | C21 | C24 | C25 | 111.2° | 47.8° |
| C23 | N15 | C13 | C12 | 160.7° | 155.0° |
| C23 | N15 | C13 | N14 | 19.2° | 25.0° |
| N15 | C23 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | N15 | C13 | 1.6° | 0.0° |
| C24 | C30 | C29 | C28 | 0.5° | 0.0° |
| C30 | C24 | C25 | F26 | 179.3° | 179.7° |
| C30 | C24 | C25 | C27 | 0.9° | 0.3° |
| C24 | C30 | C29 | H24 | 179.5° | 180.0° |
| C29 | C30 | C24 | C25 | 1.2° | 0.3° |
| C30 | C29 | C28 | H24 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.4° | 0.4° |
| C30 | C29 | C28 | H23 | 179.6° | 180.0° |
| C24 | C25 | F26 | C27 | 179.8° | 180.0° |
| C24 | C25 | C27 | C28 | 0.0° | 0.1° |
| C24 | C25 | C27 | H16 | 180.0° | 180.0° |
| N15 | C13 | C12 | N14 | 179.9° | 179.9° |
| N15 | C13 | C12 | C11 | 179.4° | 180.0° |
| N15 | C13 | N14 | C9 | 179.8° | 179.7° |
| N15 | C13 | C12 | H13 | 0.5° | 0.0° |
| C29 | C28 | C27 | C25 | 0.7° | 0.4° |
| C29 | C28 | C27 | H23 | 180.0° | 179.6° |
| C29 | C28 | C27 | H16 | 179.3° | 179.7° |
| F26 | C25 | C27 | C28 | 179.7° | 179.9° |
| F26 | C25 | C27 | H16 | 0.3° | 0.0° |
| C25 | C27 | C28 | H16 | 180.0° | 179.9° |
| C25 | C27 | C28 | H23 | 179.3° | 180.0° |
| C27 | C28 | C29 | H24 | 179.6° | 179.7° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | N14 | C9 | 0.1° | 0.3° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H12 | 179.5° | 179.7° |
| N14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | N14 | C9 | N6 | 179.7° | 180.0° |
| C13 | N14 | C9 | C10 | 0.9° | 0.6° |
| N14 | C13 | C12 | H13 | 179.4° | 180.0° |
| C12 | C11 | C10 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 0.5° | 0.3° |
| C12 | C11 | C10 | H21 | 179.6° | 179.7° |
| N14 | C9 | N6 | C5 | 27.7° | 0.5° |
| N14 | C9 | C10 | C11 | 1.1° | 0.6° |
| N14 | C9 | N6 | C10 | 179.3° | 179.4° |
| N14 | C9 | N6 | C7 | 168.4° | 124.4° |
| N14 | C9 | C10 | H21 | 178.9° | 179.4° |
| C4 | C5 | N6 | H6 | 120.1° | 120.0° |
| C4 | C5 | N6 | H7 | 120.0° | 119.9° |
| C4 | C5 | N6 | C9 | 147.8° | 176.8° |
| C5 | C4 | N2 | H4 | 120.0° | 120.0° |
| C5 | C4 | N2 | H5 | 120.0° | 119.9° |
| C4 | C5 | N6 | C7 | 47.7° | 59.3° |
| C5 | C4 | N2 | C1 | 169.8° | 176.8° |
| C5 | C4 | N2 | C8 | 66.2° | 59.3° |
| C5 | C4 | H4 | H5 | 120.1° | 120.0° |
| C4 | C5 | H6 | H7 | 119.8° | 120.1° |
| C5 | N6 | C9 | C7 | 164.0° | 123.8° |
| C5 | N6 | C9 | C10 | 151.6° | 180.0° |
| N6 | C5 | C4 | N2 | 58.0° | 58.3° |
| C5 | N6 | C7 | C8 | 43.2° | 59.3° |
| N6 | C5 | C4 | H4 | 178.0° | 178.4° |
| N6 | C5 | C4 | H5 | 62.0° | 61.6° |
| N6 | C5 | H6 | H7 | 119.8° | 120.0° |
| C5 | N6 | C7 | H8 | 163.5° | 60.6° |
| C5 | N6 | C7 | H9 | 77.0° | 179.3° |
| C11 | C10 | C9 | N6 | 179.6° | 180.0° |
| C11 | C10 | C9 | H21 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 179.6° | 180.0° |
| C9 | N6 | C7 | C8 | 152.3° | 176.8° |
| C9 | N6 | C5 | H6 | 27.7° | 56.8° |
| C9 | N6 | C5 | H7 | 92.2° | 63.3° |
| C9 | N6 | C7 | H8 | 32.1° | 63.3° |
| C9 | N6 | C7 | H9 | 87.4° | 56.8° |
| N6 | C9 | C10 | H21 | 0.4° | 0.0° |
| C10 | C9 | N6 | C7 | 12.3° | 56.2° |
| C9 | C10 | C11 | H12 | 179.6° | 180.0° |
| C4 | N2 | C1 | C8 | 121.5° | 123.8° |
| C4 | N2 | C8 | C7 | 62.2° | 59.3° |
| C4 | N2 | C1 | H1 | 180.0° | 60.0° |
| C4 | N2 | C1 | H2 | 60.0° | 179.9° |
| C4 | N2 | C1 | H3 | 60.0° | 60.0° |
| N2 | C4 | H4 | H5 | 120.1° | 120.1° |
| N2 | C4 | C5 | H6 | 178.1° | 178.3° |
| N2 | C4 | C5 | H7 | 62.0° | 61.6° |
| C4 | N2 | C8 | H10 | 177.5° | 60.6° |
| C4 | N2 | C8 | H11 | 58.2° | 179.3° |
| N6 | C7 | C8 | N2 | 49.8° | 58.3° |
| N6 | C7 | C8 | H8 | 120.3° | 119.9° |
| N6 | C7 | C8 | H9 | 120.2° | 120.0° |
| C7 | N6 | C5 | H6 | 167.7° | 179.3° |
| C7 | N6 | C5 | H7 | 72.4° | 60.6° |
| N6 | C7 | H8 | H9 | 119.3° | 120.1° |
| N6 | C7 | C8 | H10 | 170.1° | 61.6° |
| N6 | C7 | C8 | H11 | 70.6° | 178.4° |
| C1 | N2 | C8 | C7 | 173.9° | 176.8° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | N2 | C4 | H4 | 49.9° | 56.9° |
| C1 | N2 | C4 | H5 | 70.2° | 63.2° |
| C1 | N2 | C8 | H10 | 53.6° | 63.2° |
| C1 | N2 | C8 | H11 | 65.7° | 56.8° |
| N2 | C8 | C7 | H10 | 120.3° | 119.9° |
| N2 | C8 | C7 | H11 | 120.3° | 120.0° |
| C8 | N2 | C1 | H1 | 58.5° | 63.9° |
| C8 | N2 | C1 | H2 | 178.5° | 56.2° |
| C8 | N2 | C1 | H3 | 61.5° | 176.2° |
| C8 | N2 | C4 | H4 | 173.8° | 179.3° |
| C8 | N2 | C4 | H5 | 53.8° | 60.6° |
| N2 | C8 | C7 | H8 | 170.0° | 61.6° |
| N2 | C8 | C7 | H9 | 70.5° | 178.4° |
| N2 | C8 | H10 | H11 | 118.9° | 120.1° |
| C8 | C7 | H8 | H9 | 119.3° | 120.0° |
| C7 | C8 | H10 | H11 | 119.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H6 | 62.0° | 61.6° |
| H4 | C4 | C5 | H7 | 58.0° | 58.5° |
| H5 | C4 | C5 | H6 | 58.1° | 58.4° |
| H5 | C4 | C5 | H7 | 178.0° | 178.5° |
| H8 | C7 | C8 | H10 | 69.6° | 178.5° |
| H8 | C7 | C8 | H11 | 49.7° | 58.5° |
| H9 | C7 | C8 | H10 | 49.9° | 58.5° |
| H9 | C7 | C8 | H11 | 169.2° | 61.6° |
| H12 | C11 | C12 | H13 | 0.4° | 0.3° |
| H12 | C11 | C10 | H21 | 0.4° | 0.0° |
| H16 | C27 | C28 | H23 | 0.7° | 0.1° |
| H17 | C32 | H18 | H19 | 120.0° | 120.0° |
| H23 | C28 | C29 | H24 | 0.4° | 0.1° |
