HKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C33 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C21 | sing | 1.51Å | 1.53Å | |
| CL1 | C2 | sing | 1.74Å | 1.76Å | |
| C21 | C15 | sing | 1.51Å | 1.51Å | |
| C2 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.43Å | Aromatic |
| C16 | N12 | sing | 1.37Å | 1.33Å | Aromatic |
| C9 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.26Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.31Å | Aromatic |
| N12 | C3 | sing | 1.40Å | 1.36Å | |
| C13 | C35 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| O36 | C35 | sing | 1.35Å | 1.34Å | Aromatic |
| O36 | C37 | sing | 1.34Å | 1.34Å | Aromatic |
| C35 | C41 | doub | 1.36Å | 1.34Å | Aromatic |
| C37 | C39 | doub | 1.35Å | 1.33Å | Aromatic |
| C41 | C39 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.76Å | |
| C41 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C29 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.08Å | 1.08Å | |
| C33 | H14 | sing | 1.08Å | 1.08Å | |
| C37 | H15 | sing | 1.08Å | 1.08Å | |
| C39 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C29 | C27 | 119.9° | 120.0° |
| C29 | C31 | C33 | 120.2° | 120.0° |
| C31 | C29 | H9 | 120.1° | 120.0° |
| C29 | C31 | H13 | 119.9° | 120.0° |
| C29 | C27 | C25 | 119.9° | 120.0° |
| C29 | C27 | H8 | 120.0° | 120.0° |
| C27 | C29 | H9 | 120.0° | 120.0° |
| C31 | C33 | C24 | 120.3° | 120.0° |
| C33 | C31 | H13 | 119.9° | 120.0° |
| C31 | C33 | H14 | 119.9° | 120.0° |
| C27 | C25 | C24 | 120.3° | 120.0° |
| C27 | C25 | H7 | 119.9° | 120.0° |
| C25 | C27 | H8 | 120.1° | 120.0° |
| C33 | C24 | C25 | 119.4° | 120.0° |
| C33 | C24 | C21 | 122.1° | 120.0° |
| C24 | C33 | H14 | 119.8° | 120.0° |
| C25 | C24 | C21 | 118.5° | 120.0° |
| C24 | C25 | H7 | 119.8° | 120.0° |
| C24 | C21 | C15 | 112.8° | 109.5° |
| C24 | C21 | H5 | 108.6° | 109.5° |
| C24 | C21 | H6 | 108.6° | 109.5° |
| CL1 | C2 | C9 | 119.4° | 120.0° |
| CL1 | C2 | C3 | 120.7° | 120.1° |
| C21 | C15 | C16 | 134.9° | 125.8° |
| C21 | C15 | N14 | 123.6° | 125.7° |
| C15 | C21 | H5 | 108.6° | 109.5° |
| C15 | C21 | H6 | 108.6° | 109.4° |
| C9 | C2 | C3 | 119.9° | 119.9° |
| C2 | C9 | C7 | 120.1° | 120.1° |
| C2 | C9 | H12 | 119.9° | 119.9° |
| C2 | C3 | N12 | 122.0° | 120.1° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C17 | C16 | C15 | 128.0° | 126.5° |
| C17 | C16 | N12 | 122.5° | 126.4° |
| C16 | C17 | H2 | 109.5° | 109.4° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.4° |
| C16 | C15 | N14 | 101.5° | 108.5° |
| C15 | C16 | N12 | 109.6° | 107.1° |
| C15 | N14 | C13 | 110.7° | 109.3° |
| C16 | N12 | C13 | 109.1° | 106.9° |
| C16 | N12 | C3 | 127.5° | 126.5° |
| C9 | C7 | C5 | 119.9° | 120.2° |
| C9 | C7 | H11 | 120.0° | 119.9° |
| C7 | C9 | H12 | 120.0° | 120.0° |
| N14 | C13 | N12 | 109.2° | 108.2° |
| N14 | C13 | C35 | 120.5° | 125.9° |
| C13 | N12 | C3 | 123.4° | 126.5° |
| N12 | C13 | C35 | 130.2° | 126.0° |
| N12 | C3 | C4 | 118.0° | 120.1° |
| C13 | C35 | O36 | 118.6° | 125.9° |
| C13 | C35 | C41 | 126.8° | 126.0° |
| C3 | C4 | C5 | 120.2° | 119.9° |
| C3 | C4 | CL2 | 119.9° | 120.1° |
| C35 | O36 | C37 | 102.3° | 109.4° |
| O36 | C35 | C41 | 114.6° | 108.1° |
| O36 | C37 | C39 | 116.1° | 108.7° |
| O36 | C37 | H15 | 121.9° | 125.6° |
| C35 | C41 | C39 | 104.1° | 106.7° |
| C35 | C41 | H1 | 128.0° | 126.7° |
| C37 | C39 | C41 | 102.9° | 107.1° |
| C39 | C37 | H15 | 121.9° | 125.7° |
| C37 | C39 | H16 | 128.5° | 126.5° |
| C39 | C41 | H1 | 128.0° | 126.6° |
| C41 | C39 | H16 | 128.5° | 126.5° |
| C7 | C5 | C4 | 120.0° | 120.1° |
| C7 | C5 | H10 | 120.0° | 119.9° |
| C5 | C7 | H11 | 120.1° | 119.9° |
| C5 | C4 | CL2 | 119.9° | 120.0° |
| C4 | C5 | H10 | 120.0° | 120.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C29 | C27 | H9 | 180.0° | 179.8° |
| C29 | C31 | C33 | H13 | 180.0° | 179.9° |
| C31 | C29 | C27 | C25 | 0.3° | 0.1° |
| C29 | C31 | C33 | C24 | 0.1° | 0.5° |
| C31 | C29 | C27 | H8 | 179.7° | 179.9° |
| C29 | C31 | C33 | H14 | 179.8° | 179.9° |
| C27 | C29 | C31 | C33 | 0.2° | 0.2° |
| C29 | C27 | C25 | H8 | 180.0° | 180.0° |
| C29 | C27 | C25 | C24 | 0.4° | 0.0° |
| C29 | C27 | C25 | H7 | 179.6° | 180.0° |
| C27 | C29 | C31 | H13 | 179.8° | 179.9° |
| C31 | C33 | C24 | H14 | 180.0° | 179.4° |
| C31 | C33 | C24 | C25 | 0.2° | 0.6° |
| C31 | C33 | C24 | C21 | 179.9° | 179.7° |
| C33 | C31 | C29 | H9 | 179.8° | 180.0° |
| C27 | C25 | C24 | C33 | 0.4° | 0.3° |
| C27 | C25 | C24 | H7 | 180.0° | 180.0° |
| C27 | C25 | C24 | C21 | 179.7° | 180.0° |
| C25 | C27 | C29 | H9 | 179.7° | 179.8° |
| C33 | C24 | C25 | C21 | 179.9° | 179.7° |
| C33 | C24 | C21 | C15 | 14.2° | 90.3° |
| C33 | C24 | C21 | H5 | 134.7° | 149.7° |
| C33 | C24 | C21 | H6 | 106.3° | 29.7° |
| C33 | C24 | C25 | H7 | 179.7° | 179.7° |
| C24 | C33 | C31 | H13 | 179.9° | 179.6° |
| C25 | C24 | C21 | C15 | 165.7° | 90.0° |
| C25 | C24 | C21 | H5 | 45.2° | 30.0° |
| C25 | C24 | C21 | H6 | 73.8° | 150.0° |
| C24 | C25 | C27 | H8 | 179.6° | 180.0° |
| C25 | C24 | C33 | H14 | 179.8° | 180.0° |
| C24 | C21 | C15 | H5 | 120.5° | 120.0° |
| C24 | C21 | C15 | H6 | 120.5° | 120.0° |
| C24 | C21 | C15 | C16 | 79.7° | 90.0° |
| C24 | C21 | C15 | N14 | 102.3° | 90.0° |
| C24 | C21 | H5 | H6 | 118.5° | 120.0° |
| C21 | C24 | C25 | H7 | 0.3° | 0.0° |
| C21 | C24 | C33 | H14 | 0.2° | 0.3° |
| CL1 | C2 | C9 | C3 | 179.1° | 179.7° |
| CL1 | C2 | C9 | C7 | 179.7° | 179.7° |
| CL1 | C2 | C3 | N12 | 2.2° | 0.3° |
| CL1 | C2 | C3 | C4 | 180.0° | 179.7° |
| CL1 | C2 | C9 | H12 | 0.3° | 0.3° |
| C21 | C15 | C16 | C17 | 1.5° | 0.0° |
| C21 | C15 | C16 | N14 | 178.3° | 180.0° |
| C21 | C15 | C16 | N12 | 179.3° | 180.0° |
| C21 | C15 | N14 | C13 | 179.1° | 179.9° |
| C15 | C21 | H5 | H6 | 118.5° | 120.0° |
| C2 | C9 | C7 | H12 | 180.0° | 180.0° |
| C9 | C2 | C3 | N12 | 178.8° | 179.9° |
| C9 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C9 | C7 | C5 | 0.5° | 0.1° |
| C2 | C9 | C7 | H11 | 179.5° | 180.0° |
| C2 | C3 | N12 | C16 | 93.0° | 90.1° |
| C3 | C2 | C9 | C7 | 0.6° | 0.0° |
| C2 | C3 | N12 | C13 | 89.4° | 90.0° |
| C2 | C3 | N12 | C4 | 177.9° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | CL2 | 179.6° | 180.0° |
| C3 | C2 | C9 | H12 | 179.4° | 180.0° |
| C17 | C16 | C15 | N12 | 179.3° | 179.9° |
| C17 | C16 | C15 | N14 | 179.8° | 180.0° |
| C17 | C16 | N12 | C13 | 179.6° | 179.8° |
| C17 | C16 | N12 | C3 | 1.7° | 0.2° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C16 | C17 | H2 | H4 | 120.0° | 119.9° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C15 | N14 | C13 | 0.5° | 0.1° |
| C15 | C16 | N12 | C13 | 1.1° | 0.1° |
| C15 | C16 | N12 | C3 | 178.9° | 179.9° |
| C15 | C16 | C17 | H2 | 90.4° | 89.9° |
| C15 | C16 | C17 | H3 | 149.6° | 150.0° |
| C15 | C16 | C17 | H4 | 29.5° | 30.0° |
| C16 | C15 | C21 | H5 | 40.8° | 150.0° |
| C16 | C15 | C21 | H6 | 159.8° | 30.0° |
| N14 | C15 | C16 | N12 | 0.9° | 0.0° |
| C15 | N14 | C13 | N12 | 0.1° | 0.2° |
| C15 | N14 | C13 | C35 | 179.9° | 179.9° |
| N14 | C15 | C21 | H5 | 137.2° | 30.0° |
| N14 | C15 | C21 | H6 | 18.2° | 150.0° |
| C16 | N12 | C13 | N14 | 0.7° | 0.2° |
| C16 | N12 | C13 | C3 | 178.0° | 180.0° |
| C16 | N12 | C13 | C35 | 179.2° | 179.9° |
| C16 | N12 | C3 | C4 | 89.1° | 90.0° |
| N12 | C16 | C17 | H2 | 90.4° | 90.0° |
| N12 | C16 | C17 | H3 | 29.6° | 30.0° |
| N12 | C16 | C17 | H4 | 149.6° | 150.1° |
| C9 | C7 | C5 | H11 | 180.0° | 180.0° |
| C9 | C7 | C5 | C4 | 0.5° | 0.0° |
| C9 | C7 | C5 | H10 | 179.4° | 180.0° |
| N14 | C13 | N12 | C35 | 180.0° | 179.8° |
| N14 | C13 | N12 | C3 | 178.7° | 179.8° |
| N14 | C13 | C35 | O36 | 4.6° | 164.8° |
| N14 | C13 | C35 | C41 | 174.9° | 15.3° |
| C13 | N12 | C3 | C4 | 88.5° | 90.0° |
| N12 | C13 | C35 | O36 | 175.4° | 14.9° |
| N12 | C13 | C35 | C41 | 5.1° | 164.9° |
| C3 | N12 | C13 | C35 | 1.3° | 0.0° |
| N12 | C3 | C4 | C5 | 178.9° | 180.0° |
| N12 | C3 | C4 | CL2 | 2.4° | 0.0° |
| C13 | C35 | O36 | C41 | 179.6° | 179.9° |
| C13 | C35 | O36 | C37 | 179.8° | 179.9° |
| C13 | C35 | C41 | C39 | 179.8° | 179.9° |
| C13 | C35 | C41 | H1 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 0.8° | 0.0° |
| C3 | C4 | C5 | CL2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H10 | 179.2° | 180.0° |
| C35 | O36 | C37 | C39 | 0.2° | 0.0° |
| O36 | C35 | C41 | C39 | 0.3° | 0.0° |
| O36 | C35 | C41 | H1 | 179.7° | 179.7° |
| C35 | O36 | C37 | H15 | 179.8° | 180.0° |
| C37 | O36 | C35 | C41 | 0.3° | 0.1° |
| O36 | C37 | C39 | H15 | 180.0° | 180.0° |
| O36 | C37 | C39 | C41 | 0.1° | 0.0° |
| O36 | C37 | C39 | H16 | 179.9° | 179.8° |
| C35 | C41 | C39 | C37 | 0.1° | 0.0° |
| C35 | C41 | C39 | H1 | 180.0° | 179.8° |
| C35 | C41 | C39 | H16 | 179.9° | 179.8° |
| C37 | C39 | C41 | H16 | 180.0° | 179.8° |
| C37 | C39 | C41 | H1 | 179.9° | 179.8° |
| C41 | C39 | C37 | H15 | 179.9° | 180.0° |
| C7 | C5 | C4 | H10 | 180.0° | 180.0° |
| C7 | C5 | C4 | CL2 | 179.4° | 180.0° |
| C5 | C7 | C9 | H12 | 179.6° | 180.0° |
| C4 | C5 | C7 | H11 | 179.5° | 180.0° |
| CL2 | C4 | C5 | H10 | 0.5° | 0.0° |
| H1 | C41 | C39 | H16 | 0.1° | 0.0° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H7 | C25 | C27 | H8 | 0.4° | 0.0° |
| H8 | C27 | C29 | H9 | 0.3° | 0.2° |
| H9 | C29 | C31 | H13 | 0.2° | 0.1° |
| H10 | C5 | C7 | H11 | 0.6° | 0.0° |
| H11 | C7 | C9 | H12 | 0.4° | 0.0° |
| H13 | C31 | C33 | H14 | 0.1° | 0.2° |
| H15 | C37 | C39 | H16 | 0.1° | 0.2° |
