SHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C5 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| N2 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.78Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | N4 | sing | 1.39Å | 1.35Å | |
| C18 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| N4 | C10 | sing | 1.46Å | 1.44Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | O | doub | 1.21Å | 1.22Å | |
| C11 | N5 | sing | 1.35Å | 1.33Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 120.9° | 120.8° |
| C1 | C2 | C3 | 118.7° | 119.4° |
| C1 | C2 | H6 | 120.7° | 120.3° |
| C2 | C1 | H7 | 119.6° | 119.6° |
| C1 | N1 | C5 | 121.1° | 121.7° |
| N1 | C1 | H7 | 119.6° | 119.6° |
| C2 | C3 | C4 | 120.0° | 118.5° |
| C2 | C3 | H5 | 120.0° | 120.8° |
| C3 | C2 | H6 | 120.6° | 120.3° |
| N1 | C5 | C4 | 120.6° | 120.6° |
| N1 | C5 | C6 | 116.3° | 119.7° |
| C3 | C4 | C5 | 118.7° | 119.0° |
| C3 | C4 | H4 | 120.6° | 120.5° |
| C4 | C3 | H5 | 120.0° | 120.7° |
| C4 | C5 | C6 | 122.8° | 119.7° |
| C5 | C4 | H4 | 120.7° | 120.5° |
| C5 | C6 | N2 | 118.5° | 119.2° |
| C5 | C6 | N3 | 119.3° | 119.2° |
| C6 | N2 | C7 | 120.9° | 121.0° |
| N2 | C6 | N3 | 122.0° | 121.6° |
| N2 | C7 | C19 | 120.4° | 120.4° |
| N2 | C7 | C8 | 117.7° | 119.3° |
| C6 | N3 | C9 | 118.5° | 120.7° |
| C19 | C7 | C8 | 121.9° | 120.3° |
| C7 | C19 | H1 | 109.5° | 109.5° |
| C7 | C19 | H2 | 109.5° | 109.5° |
| C7 | C19 | H3 | 109.4° | 109.4° |
| C7 | C8 | C9 | 121.4° | 118.4° |
| C7 | C8 | CL | 119.1° | 120.8° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C16 | C15 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H15 | 120.0° | 120.0° |
| C17 | C16 | H16 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H17 | 120.0° | 120.0° |
| C15 | C14 | H18 | 119.9° | 120.0° |
| N3 | C9 | C8 | 119.6° | 119.0° |
| N3 | C9 | N4 | 120.8° | 120.5° |
| C17 | C18 | C13 | 119.9° | 120.0° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| C18 | C17 | H15 | 120.0° | 120.0° |
| C9 | C8 | CL | 119.4° | 120.7° |
| C8 | C9 | N4 | 119.6° | 120.5° |
| C14 | C13 | C18 | 119.8° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | H18 | 119.9° | 120.0° |
| C9 | N4 | C10 | 122.0° | 120.0° |
| C9 | N4 | H8 | 106.3° | 120.0° |
| C18 | C13 | C12 | 120.3° | 120.0° |
| C13 | C18 | H14 | 120.1° | 120.0° |
| C13 | C12 | C10 | 110.1° | 109.5° |
| C13 | C12 | H12 | 109.3° | 109.5° |
| C13 | C12 | H13 | 109.3° | 109.4° |
| N4 | C10 | C12 | 110.5° | 109.5° |
| N4 | C10 | C11 | 108.3° | 109.5° |
| C10 | N4 | H8 | 106.3° | 120.0° |
| N4 | C10 | H9 | 109.7° | 109.5° |
| C12 | C10 | C11 | 110.7° | 109.4° |
| C12 | C10 | H9 | 108.6° | 109.4° |
| C10 | C12 | H12 | 109.3° | 109.5° |
| C10 | C12 | H13 | 109.3° | 109.5° |
| C10 | C11 | O | 119.5° | 119.9° |
| C10 | C11 | N5 | 118.3° | 120.1° |
| C11 | C10 | H9 | 109.0° | 109.4° |
| O | C11 | N5 | 122.3° | 120.0° |
| C11 | N5 | H10 | 120.0° | 120.0° |
| C11 | N5 | H11 | 120.0° | 120.0° |
| H1 | C19 | H2 | 109.4° | 109.5° |
| H1 | C19 | H3 | 109.5° | 109.5° |
| H2 | C19 | H3 | 109.5° | 109.5° |
| H10 | N5 | H11 | 120.0° | 120.0° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H7 | 180.0° | 179.8° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C2 | C1 | N1 | C5 | 0.8° | 0.5° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H5 | 179.4° | 180.0° |
| N1 | C1 | C2 | C3 | 1.1° | 0.2° |
| C1 | N1 | C5 | C4 | 3.1° | 0.4° |
| C1 | N1 | C5 | C6 | 176.7° | 179.8° |
| N1 | C1 | C2 | H6 | 178.9° | 179.8° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C2 | C1 | H7 | 178.9° | 180.0° |
| N1 | C5 | C4 | C3 | 3.5° | 0.2° |
| N1 | C5 | C4 | C6 | 173.1° | 179.8° |
| N1 | C5 | C6 | N2 | 15.0° | 179.8° |
| N1 | C5 | C6 | N3 | 159.0° | 0.2° |
| N1 | C5 | C4 | H4 | 176.5° | 179.8° |
| C5 | N1 | C1 | H7 | 179.2° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 176.6° | 180.0° |
| C4 | C3 | C2 | H6 | 179.4° | 180.0° |
| C4 | C5 | C6 | N2 | 171.6° | 0.0° |
| C4 | C5 | C6 | N3 | 14.4° | 180.0° |
| C5 | C4 | C3 | H5 | 178.4° | 180.0° |
| C5 | C6 | N2 | N3 | 173.8° | 180.0° |
| C5 | C6 | N2 | C7 | 175.7° | 180.0° |
| C5 | C6 | N3 | C9 | 175.3° | 180.0° |
| C6 | C5 | C4 | H4 | 3.4° | 0.0° |
| C6 | N2 | C7 | C19 | 179.2° | 180.0° |
| C6 | N2 | C7 | C8 | 0.9° | 0.0° |
| N2 | C6 | N3 | C9 | 1.5° | 0.0° |
| C7 | N2 | C6 | N3 | 1.9° | 0.0° |
| N2 | C7 | C19 | C8 | 179.9° | 180.0° |
| N2 | C7 | C8 | C9 | 0.3° | 0.0° |
| N2 | C7 | C8 | CL | 178.5° | 179.8° |
| N2 | C7 | C19 | H1 | 0.0° | 90.0° |
| N2 | C7 | C19 | H2 | 120.0° | 30.0° |
| N2 | C7 | C19 | H3 | 120.0° | 150.0° |
| C6 | N3 | C9 | C8 | 0.2° | 0.0° |
| C6 | N3 | C9 | N4 | 178.7° | 179.7° |
| C19 | C7 | C8 | C9 | 179.6° | 180.0° |
| C19 | C7 | C8 | CL | 1.4° | 0.3° |
| C7 | C19 | H1 | H2 | 120.0° | 120.0° |
| C7 | C19 | H1 | H3 | 120.0° | 120.0° |
| C7 | C19 | H2 | H3 | 120.0° | 120.0° |
| C7 | C8 | C9 | N3 | 0.7° | 0.0° |
| C7 | C8 | C9 | CL | 178.2° | 179.7° |
| C7 | C8 | C9 | N4 | 179.6° | 179.7° |
| C8 | C7 | C19 | H1 | 179.9° | 90.0° |
| C8 | C7 | C19 | H2 | 60.1° | 150.0° |
| C8 | C7 | C19 | H3 | 59.9° | 30.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H17 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.5° |
| C15 | C16 | C17 | H15 | 179.8° | 179.9° |
| C16 | C15 | C14 | H18 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H18 | 180.0° | 179.5° |
| C15 | C14 | C13 | C18 | 0.4° | 0.5° |
| C15 | C14 | C13 | C12 | 179.8° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| N3 | C9 | C8 | N4 | 178.9° | 179.7° |
| N3 | C9 | C8 | CL | 178.9° | 179.7° |
| N3 | C9 | N4 | C10 | 10.4° | 0.3° |
| N3 | C9 | N4 | H8 | 111.3° | 179.8° |
| C17 | C18 | C13 | C14 | 0.0° | 0.3° |
| C17 | C18 | C13 | H14 | 180.0° | 179.9° |
| C17 | C18 | C13 | C12 | 179.5° | 179.9° |
| C18 | C17 | C16 | H16 | 179.8° | 179.8° |
| C8 | C9 | N4 | C10 | 168.4° | 180.0° |
| C8 | C9 | N4 | H8 | 69.8° | 0.1° |
| CL | C8 | C9 | N4 | 2.3° | 0.1° |
| C14 | C13 | C18 | C12 | 179.4° | 179.8° |
| C14 | C13 | C12 | C10 | 83.8° | 90.2° |
| C14 | C13 | C12 | H12 | 156.2° | 149.7° |
| C14 | C13 | C12 | H13 | 36.3° | 29.8° |
| C14 | C13 | C18 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H17 | 179.6° | 179.7° |
| C9 | N4 | C10 | H8 | 121.7° | 179.9° |
| C9 | N4 | C10 | C12 | 103.1° | 155.0° |
| C9 | N4 | C10 | C11 | 135.4° | 85.0° |
| C9 | N4 | C10 | H9 | 16.6° | 35.0° |
| C18 | C13 | C12 | C10 | 95.7° | 90.0° |
| C18 | C13 | C12 | H12 | 24.4° | 30.1° |
| C18 | C13 | C12 | H13 | 144.3° | 150.0° |
| C13 | C18 | C17 | H15 | 179.7° | 180.0° |
| C18 | C13 | C14 | H18 | 179.6° | 180.0° |
| C13 | C12 | C10 | N4 | 63.8° | 65.0° |
| C13 | C12 | C10 | H12 | 120.1° | 120.1° |
| C13 | C12 | C10 | H13 | 120.1° | 119.9° |
| C13 | C12 | C10 | C11 | 176.2° | 175.0° |
| C13 | C12 | C10 | H9 | 56.6° | 55.1° |
| C13 | C12 | H12 | H13 | 119.8° | 119.9° |
| C12 | C13 | C18 | H14 | 0.6° | 0.0° |
| C12 | C13 | C14 | H18 | 0.2° | 0.2° |
| N4 | C10 | C12 | C11 | 120.1° | 120.0° |
| N4 | C10 | C12 | H9 | 120.4° | 120.0° |
| N4 | C10 | C11 | H9 | 119.3° | 120.0° |
| N4 | C10 | C11 | O | 160.1° | 0.0° |
| N4 | C10 | C11 | N5 | 19.2° | 180.0° |
| N4 | C10 | C12 | H12 | 56.3° | 175.0° |
| N4 | C10 | C12 | H13 | 176.1° | 54.9° |
| C12 | C10 | C11 | H9 | 119.4° | 119.9° |
| C12 | C10 | C11 | O | 78.6° | 120.0° |
| C12 | C10 | C11 | N5 | 102.1° | 60.0° |
| C12 | C10 | N4 | H8 | 135.2° | 24.9° |
| C10 | C12 | H12 | H13 | 119.7° | 120.0° |
| C10 | C11 | O | N5 | 179.3° | 180.0° |
| C11 | C10 | N4 | H8 | 13.7° | 95.1° |
| C10 | C11 | N5 | H10 | 179.3° | 0.0° |
| C10 | C11 | N5 | H11 | 0.7° | 180.0° |
| C11 | C10 | C12 | H12 | 63.7° | 54.9° |
| C11 | C10 | C12 | H13 | 56.1° | 65.1° |
| O | C11 | C10 | H9 | 40.8° | 120.0° |
| O | C11 | N5 | H10 | 0.0° | 180.0° |
| O | C11 | N5 | H11 | 180.0° | 0.0° |
| N5 | C11 | C10 | H9 | 138.5° | 60.0° |
| C11 | N5 | H10 | H11 | 180.0° | 180.0° |
| H1 | C19 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C3 | H5 | 1.6° | 0.0° |
| H5 | C3 | C2 | H6 | 0.6° | 0.0° |
| H6 | C2 | C1 | H7 | 1.1° | 0.0° |
| H8 | N4 | C10 | H9 | 105.1° | 144.9° |
| H9 | C10 | C12 | H12 | 176.7° | 65.0° |
| H9 | C10 | C12 | H13 | 63.5° | 175.0° |
| H14 | C18 | C17 | H15 | 0.3° | 0.1° |
| H15 | C17 | C16 | H16 | 0.3° | 0.3° |
| H16 | C16 | C15 | H17 | 0.1° | 0.2° |
| H17 | C15 | C14 | H18 | 0.4° | 0.2° |
