HKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F32 | C31 | sing | 1.35Å | 1.35Å | |
| C31 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C33 | sing | 1.39Å | 1.38Å | Aromatic |
| N16 | C14 | sing | 1.35Å | 1.35Å | Aromatic |
| N16 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | N34 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| N18 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.40Å | |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| N34 | C28 | sing | 1.32Å | 1.32Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| N11 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C2 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| O23 | S21 | doub | 1.42Å | 1.42Å | |
| C19 | N20 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | S21 | sing | 1.76Å | 1.76Å | |
| C9 | C8 | sing | 1.47Å | 1.47Å | Aromatic |
| N20 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| S21 | C24 | sing | 1.81Å | 1.81Å | |
| S21 | O22 | doub | 1.42Å | 1.42Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C24 | sing | 1.54Å | 1.54Å | |
| C27 | O26 | sing | 1.44Å | 1.44Å | |
| C2 | N4 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C5 | N4 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| O26 | C25 | sing | 1.44Å | 1.44Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| N16 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F32 | C31 | C30 | 120.5° | 120.4° |
| F32 | C31 | C33 | 120.1° | 120.5° |
| C30 | C31 | C33 | 119.4° | 119.1° |
| C31 | C30 | C29 | 118.4° | 118.4° |
| C31 | C30 | H18 | 120.8° | 120.8° |
| C31 | C33 | N34 | 120.5° | 120.7° |
| C31 | C33 | H19 | 119.7° | 119.6° |
| C14 | N16 | N18 | 108.1° | 108.1° |
| N16 | C14 | C15 | 126.0° | 126.1° |
| N16 | C14 | C13 | 107.8° | 107.8° |
| C14 | N16 | H20 | 125.9° | 125.9° |
| N16 | N18 | C12 | 108.2° | 108.2° |
| N18 | N16 | H20 | 126.0° | 126.0° |
| C15 | C14 | C13 | 126.2° | 126.1° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.5° |
| C30 | C29 | C28 | 118.8° | 119.2° |
| C30 | C29 | H17 | 120.6° | 120.4° |
| C29 | C30 | H18 | 120.8° | 120.8° |
| C33 | N34 | C28 | 121.8° | 121.7° |
| N34 | C33 | H19 | 119.8° | 119.7° |
| C14 | C13 | C12 | 107.8° | 107.9° |
| C14 | C13 | H4 | 126.1° | 126.1° |
| N18 | C12 | C13 | 108.1° | 108.0° |
| N18 | C12 | N11 | 125.4° | 126.0° |
| C13 | C12 | N11 | 126.6° | 126.0° |
| C12 | C13 | H4 | 126.1° | 126.0° |
| C12 | N11 | C10 | 124.3° | 125.0° |
| C12 | N11 | C19 | 125.8° | 125.1° |
| C29 | C28 | N34 | 121.1° | 120.8° |
| C29 | C28 | C2 | 120.0° | 119.6° |
| C28 | C29 | H17 | 120.6° | 120.4° |
| N34 | C28 | C2 | 118.9° | 119.6° |
| C10 | N11 | C19 | 109.8° | 109.9° |
| N11 | C10 | C9 | 110.3° | 109.9° |
| N11 | C10 | H3 | 124.8° | 125.0° |
| N11 | C19 | N20 | 132.7° | 133.1° |
| N11 | C19 | C8 | 107.3° | 107.1° |
| C28 | C2 | N4 | 109.0° | 109.5° |
| C28 | C2 | C1 | 110.1° | 109.5° |
| C28 | C2 | H12 | 109.3° | 109.4° |
| C10 | C9 | S21 | 124.0° | 126.5° |
| C10 | C9 | C8 | 106.7° | 106.9° |
| C9 | C10 | H3 | 124.9° | 125.1° |
| O23 | S21 | C9 | 103.4° | 104.3° |
| O23 | S21 | C24 | 109.5° | 110.5° |
| O23 | S21 | O22 | 120.4° | 121.1° |
| N20 | C19 | C8 | 120.0° | 119.8° |
| C19 | N20 | C5 | 121.9° | 121.5° |
| C19 | C8 | C9 | 105.9° | 106.2° |
| C19 | C8 | C7 | 118.7° | 119.6° |
| S21 | C9 | C8 | 129.4° | 126.5° |
| C9 | S21 | C24 | 106.8° | 104.4° |
| C9 | S21 | O22 | 104.6° | 104.3° |
| C9 | C8 | C7 | 135.4° | 134.2° |
| N20 | C5 | N4 | 118.8° | 119.3° |
| N20 | C5 | C6 | 121.2° | 121.4° |
| C24 | S21 | O22 | 110.9° | 110.6° |
| S21 | C24 | C27 | 114.0° | 113.9° |
| S21 | C24 | C25 | 113.1° | 113.8° |
| S21 | C24 | H8 | 111.3° | 113.0° |
| C8 | C7 | C6 | 118.9° | 118.3° |
| C8 | C7 | H2 | 120.5° | 120.8° |
| C24 | C27 | O26 | 85.3° | 85.5° |
| C27 | C24 | C25 | 85.8° | 85.8° |
| C27 | C24 | H8 | 115.3° | 113.8° |
| C24 | C27 | H15 | 115.1° | 113.9° |
| C24 | C27 | H16 | 115.1° | 113.8° |
| C27 | O26 | C25 | 93.2° | 93.3° |
| O26 | C27 | H15 | 115.1° | 113.9° |
| O26 | C27 | H16 | 115.1° | 113.9° |
| N4 | C2 | C1 | 109.5° | 109.5° |
| C2 | N4 | C5 | 119.7° | 120.0° |
| N4 | C2 | H12 | 109.9° | 109.5° |
| C2 | N4 | H21 | 106.9° | 120.0° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.4° |
| C1 | C2 | H12 | 109.0° | 109.5° |
| C24 | C25 | O26 | 85.3° | 85.5° |
| C25 | C24 | H8 | 115.3° | 113.8° |
| C24 | C25 | H13 | 115.1° | 113.9° |
| C24 | C25 | H14 | 115.1° | 113.9° |
| N4 | C5 | C6 | 120.0° | 119.3° |
| C5 | N4 | H21 | 106.9° | 120.0° |
| C5 | C6 | C7 | 119.3° | 119.5° |
| C5 | C6 | H1 | 120.4° | 120.3° |
| C7 | C6 | H1 | 120.4° | 120.2° |
| C6 | C7 | H2 | 120.6° | 120.9° |
| O26 | C25 | H13 | 115.1° | 113.8° |
| O26 | C25 | H14 | 115.1° | 114.0° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 113.0° |
| H15 | C27 | H16 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F32 | C31 | C30 | C33 | 179.9° | 179.9° |
| F32 | C31 | C30 | C29 | 180.0° | 180.0° |
| F32 | C31 | C33 | N34 | 180.0° | 179.7° |
| F32 | C31 | C30 | H18 | 0.0° | 0.0° |
| F32 | C31 | C33 | H19 | 0.0° | 0.0° |
| C31 | C30 | C29 | H18 | 180.0° | 180.0° |
| C30 | C31 | C33 | N34 | 0.1° | 0.2° |
| C31 | C30 | C29 | C28 | 0.1° | 0.0° |
| C31 | C30 | C29 | H17 | 179.9° | 179.9° |
| C30 | C31 | C33 | H19 | 179.9° | 180.0° |
| C33 | C31 | C30 | C29 | 0.1° | 0.0° |
| C31 | C33 | N34 | H19 | 180.0° | 179.8° |
| C31 | C33 | N34 | C28 | 0.1° | 0.5° |
| C33 | C31 | C30 | H18 | 179.9° | 180.0° |
| C14 | N16 | N18 | H20 | 180.0° | 179.8° |
| N16 | C14 | C15 | C13 | 179.5° | 179.9° |
| C14 | N16 | N18 | C12 | 0.3° | 0.0° |
| N16 | C14 | C13 | C12 | 0.1° | 0.3° |
| N16 | C14 | C13 | H4 | 179.9° | 180.0° |
| N16 | C14 | C15 | H5 | 90.2° | 89.9° |
| N16 | C14 | C15 | H6 | 149.7° | 30.1° |
| N16 | C14 | C15 | H7 | 29.7° | 150.1° |
| N18 | N16 | C14 | C15 | 179.8° | 179.9° |
| N18 | N16 | C14 | C13 | 0.3° | 0.2° |
| N16 | N18 | C12 | C13 | 0.2° | 0.2° |
| N16 | N18 | C12 | N11 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 179.7° | 179.8° |
| C15 | C14 | C13 | H4 | 0.3° | 0.1° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | C14 | N16 | H20 | 0.2° | 0.1° |
| C30 | C29 | C28 | H17 | 180.0° | 179.9° |
| C30 | C29 | C28 | N34 | 0.1° | 0.3° |
| C30 | C29 | C28 | C2 | 179.9° | 180.0° |
| C33 | N34 | C28 | C29 | 0.1° | 0.6° |
| C33 | N34 | C28 | C2 | 179.9° | 179.8° |
| C14 | C13 | C12 | N18 | 0.0° | 0.3° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | N11 | 179.7° | 179.7° |
| C13 | C14 | C15 | H5 | 90.3° | 89.9° |
| C13 | C14 | C15 | H6 | 29.7° | 150.0° |
| C13 | C14 | C15 | H7 | 149.7° | 30.0° |
| C13 | C14 | N16 | H20 | 179.8° | 180.0° |
| N18 | C12 | C13 | N11 | 179.7° | 180.0° |
| N18 | C12 | N11 | C10 | 11.1° | 180.0° |
| N18 | C12 | N11 | C19 | 168.6° | 0.3° |
| N18 | C12 | C13 | H4 | 180.0° | 180.0° |
| C12 | N18 | N16 | H20 | 179.7° | 179.8° |
| C13 | C12 | N11 | C10 | 168.6° | 0.0° |
| C13 | C12 | N11 | C19 | 11.8° | 179.7° |
| C12 | N11 | C10 | C19 | 179.7° | 179.8° |
| C12 | N11 | C10 | C9 | 179.9° | 180.0° |
| C12 | N11 | C19 | N20 | 0.2° | 0.5° |
| C12 | N11 | C19 | C8 | 179.8° | 180.0° |
| C12 | N11 | C10 | H3 | 0.1° | 0.0° |
| N11 | C12 | C13 | H4 | 0.3° | 0.0° |
| C29 | C28 | N34 | C2 | 179.8° | 179.7° |
| C29 | C28 | C2 | N4 | 162.1° | 155.0° |
| C29 | C28 | C2 | C1 | 77.7° | 85.0° |
| C29 | C28 | C2 | H12 | 42.0° | 35.0° |
| C28 | C29 | C30 | H18 | 179.9° | 180.0° |
| N34 | C28 | C2 | N4 | 17.7° | 25.3° |
| N34 | C28 | C2 | C1 | 102.5° | 94.7° |
| N34 | C28 | C2 | H12 | 137.8° | 145.3° |
| N34 | C28 | C29 | H17 | 179.9° | 179.8° |
| C28 | N34 | C33 | H19 | 179.9° | 179.7° |
| N11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C10 | N11 | C19 | N20 | 179.9° | 179.7° |
| C10 | N11 | C19 | C8 | 0.1° | 0.3° |
| N11 | C10 | C9 | S21 | 180.0° | 180.0° |
| N11 | C10 | C9 | C8 | 0.2° | 0.2° |
| C19 | N11 | C10 | C9 | 0.2° | 0.3° |
| N11 | C19 | N20 | C8 | 180.0° | 179.4° |
| N11 | C19 | C8 | C9 | 0.0° | 0.1° |
| N11 | C19 | N20 | C5 | 179.9° | 180.0° |
| N11 | C19 | C8 | C7 | 179.9° | 179.8° |
| C19 | N11 | C10 | H3 | 179.8° | 179.7° |
| C28 | C2 | N4 | C1 | 120.5° | 120.0° |
| C28 | C2 | N4 | H12 | 119.7° | 119.9° |
| C28 | C2 | C1 | H12 | 119.9° | 119.9° |
| C28 | C2 | N4 | C5 | 83.7° | 155.0° |
| C28 | C2 | C1 | H9 | 180.0° | 60.0° |
| C28 | C2 | C1 | H10 | 60.0° | 60.0° |
| C28 | C2 | C1 | H11 | 60.0° | 180.0° |
| C2 | C28 | C29 | H17 | 0.1° | 0.1° |
| C28 | C2 | N4 | H21 | 37.8° | 25.1° |
| C10 | C9 | S21 | O23 | 34.6° | 129.0° |
| C10 | C9 | C8 | C19 | 0.1° | 0.0° |
| C10 | C9 | S21 | C8 | 179.7° | 179.8° |
| C10 | C9 | S21 | C24 | 150.1° | 115.0° |
| C10 | C9 | S21 | O22 | 92.3° | 1.1° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| O23 | S21 | C9 | C24 | 115.5° | 116.1° |
| O23 | S21 | C9 | O22 | 126.9° | 127.9° |
| O23 | S21 | C9 | C8 | 145.0° | 51.2° |
| O23 | S21 | C24 | O22 | 135.3° | 136.8° |
| O23 | S21 | C24 | C27 | 45.3° | 169.6° |
| O23 | S21 | C24 | C25 | 141.1° | 73.4° |
| O23 | S21 | C24 | H8 | 87.2° | 58.5° |
| N20 | C19 | C8 | C9 | 180.0° | 179.7° |
| N20 | C19 | C8 | C7 | 0.0° | 0.3° |
| C19 | N20 | C5 | N4 | 179.9° | 179.7° |
| C19 | N20 | C5 | C6 | 0.2° | 0.6° |
| C19 | C8 | C9 | S21 | 179.9° | 179.8° |
| C19 | C8 | C9 | C7 | 179.9° | 180.0° |
| C8 | C19 | N20 | C5 | 0.2° | 0.6° |
| C19 | C8 | C7 | C6 | 0.1° | 0.0° |
| C19 | C8 | C7 | H2 | 179.8° | 180.0° |
| C9 | S21 | C24 | O22 | 113.4° | 111.6° |
| S21 | C9 | C8 | C7 | 0.2° | 0.2° |
| C9 | S21 | C24 | C27 | 156.6° | 78.8° |
| C9 | S21 | C24 | C25 | 107.5° | 175.0° |
| S21 | C9 | C10 | H3 | 0.0° | 0.0° |
| C9 | S21 | C24 | H8 | 24.1° | 53.1° |
| C8 | C9 | S21 | C24 | 29.5° | 64.8° |
| C8 | C9 | S21 | O22 | 88.1° | 179.1° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | C7 | H2 | 0.1° | 0.0° |
| C8 | C9 | C10 | H3 | 179.8° | 179.8° |
| N20 | C5 | N4 | C2 | 14.4° | 179.7° |
| N20 | C5 | N4 | C6 | 179.6° | 179.7° |
| N20 | C5 | C6 | C7 | 0.1° | 0.3° |
| N20 | C5 | C6 | H1 | 179.9° | 179.8° |
| N20 | C5 | N4 | H21 | 107.0° | 0.3° |
| S21 | C24 | C27 | C25 | 113.4° | 114.2° |
| S21 | C24 | C27 | H8 | 130.5° | 131.6° |
| S21 | C24 | C27 | O26 | 136.6° | 136.8° |
| S21 | C24 | C25 | H8 | 129.6° | 131.5° |
| S21 | C24 | C25 | O26 | 137.6° | 136.9° |
| S21 | C24 | C25 | H13 | 106.8° | 109.0° |
| S21 | C24 | C25 | H14 | 22.0° | 22.6° |
| S21 | C24 | C27 | H15 | 21.0° | 22.7° |
| S21 | C24 | C27 | H16 | 107.8° | 109.1° |
| O22 | S21 | C24 | C27 | 90.0° | 32.8° |
| O22 | S21 | C24 | C25 | 5.9° | 63.4° |
| O22 | S21 | C24 | H8 | 137.5° | 164.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C24 | C27 | O26 | H15 | 115.6° | 114.2° |
| C24 | C27 | O26 | H16 | 115.6° | 114.1° |
| C27 | C24 | C25 | H8 | 116.0° | 114.2° |
| C24 | C27 | O26 | C25 | 24.9° | 24.2° |
| C27 | C24 | C25 | H13 | 138.8° | 136.7° |
| C27 | C24 | C25 | H14 | 92.4° | 91.7° |
| C24 | C27 | H15 | H16 | 131.5° | 132.1° |
| O26 | C27 | C24 | H8 | 92.8° | 91.6° |
| C27 | O26 | C25 | H13 | 140.5° | 138.4° |
| C27 | O26 | C25 | H14 | 90.7° | 90.0° |
| O26 | C27 | H15 | H16 | 131.5° | 132.1° |
| N4 | C2 | C1 | H12 | 120.2° | 120.0° |
| C2 | N4 | C5 | H21 | 121.5° | 180.0° |
| C2 | N4 | C5 | C6 | 165.2° | 0.0° |
| N4 | C2 | C1 | H9 | 60.2° | 60.0° |
| N4 | C2 | C1 | H10 | 59.8° | 179.9° |
| N4 | C2 | C1 | H11 | 179.8° | 60.0° |
| C1 | C2 | N4 | C5 | 155.8° | 85.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 119.9° |
| C1 | C2 | N4 | H21 | 82.7° | 95.0° |
| C24 | C25 | O26 | H13 | 115.6° | 114.2° |
| C24 | C25 | O26 | H14 | 115.6° | 114.2° |
| C24 | C25 | H13 | H14 | 131.5° | 132.0° |
| C25 | C24 | C27 | H15 | 92.4° | 91.6° |
| C25 | C24 | C27 | H16 | 138.8° | 136.7° |
| N4 | C5 | C6 | C7 | 179.7° | 180.0° |
| N4 | C5 | C6 | H1 | 0.3° | 0.1° |
| C5 | N4 | C2 | H12 | 36.1° | 35.1° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 179.9° | 180.0° |
| C6 | C5 | N4 | H21 | 73.4° | 180.0° |
| O26 | C25 | C24 | H8 | 92.8° | 91.6° |
| O26 | C25 | H13 | H14 | 131.6° | 132.1° |
| C25 | O26 | C27 | H15 | 90.8° | 90.0° |
| C25 | O26 | C27 | H16 | 140.4° | 138.3° |
| H1 | C6 | C7 | H2 | 0.1° | 0.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C24 | C25 | H13 | 22.8° | 22.5° |
| H8 | C24 | C25 | H14 | 151.6° | 154.1° |
| H8 | C24 | C27 | H15 | 151.6° | 154.2° |
| H8 | C24 | C27 | H16 | 22.8° | 22.5° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H12 | 60.1° | 180.0° |
| H10 | C1 | C2 | H12 | 179.9° | 59.9° |
| H11 | C1 | C2 | H12 | 59.9° | 60.0° |
| H12 | C2 | N4 | H21 | 157.5° | 145.0° |
| H17 | C29 | C30 | H18 | 0.1° | 0.1° |
