ZHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C29 | sing | 1.74Å | 1.74Å | |
| CL2 | C28 | sing | 1.74Å | 1.74Å | |
| C29 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| O13 | S12 | doub | 1.42Å | 1.42Å | |
| C30 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| S12 | N15 | sing | 1.66Å | 1.66Å | |
| S12 | O14 | doub | 1.42Å | 1.42Å | |
| S12 | C9 | sing | 1.76Å | 1.77Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N34 | C33 | trip | 1.14Å | 1.14Å | |
| C26 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C23 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C33 | C22 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.41Å | |
| C23 | N24 | sing | 1.33Å | 1.33Å | |
| C6 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.41Å | |
| C22 | C20 | sing | 1.42Å | 1.42Å | |
| N5 | C3 | sing | 1.35Å | 1.36Å | |
| N24 | C17 | doub | 1.32Å | 1.32Å | |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| C20 | N18 | sing | 1.35Å | 1.35Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C17 | N18 | sing | 1.36Å | 1.36Å | |
| C17 | S16 | sing | 1.76Å | 1.76Å | |
| C2 | S16 | sing | 1.81Å | 1.82Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| N18 | H19 | sing | 0.97Å | 1.00Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C29 | C28 | 118.2° | 119.9° |
| CL1 | C29 | C30 | 121.2° | 119.9° |
| CL2 | C28 | C29 | 119.4° | 119.9° |
| CL2 | C28 | C27 | 120.3° | 119.8° |
| C28 | C29 | C30 | 120.6° | 120.1° |
| C29 | C28 | C27 | 120.3° | 120.3° |
| C29 | C30 | C25 | 119.2° | 119.9° |
| C29 | C30 | H14 | 120.4° | 120.1° |
| C28 | C27 | C26 | 119.7° | 120.1° |
| C28 | C27 | H13 | 120.1° | 120.0° |
| O13 | S12 | N15 | 106.1° | 106.4° |
| O13 | S12 | O14 | 123.7° | 123.1° |
| O13 | S12 | C9 | 105.9° | 106.4° |
| C30 | C25 | C26 | 119.6° | 119.7° |
| C30 | C25 | C23 | 122.4° | 120.2° |
| C25 | C30 | H14 | 120.4° | 120.0° |
| C27 | C26 | C25 | 120.5° | 119.9° |
| C27 | C26 | H12 | 119.7° | 120.0° |
| C26 | C27 | H13 | 120.1° | 119.9° |
| N15 | S12 | O14 | 106.0° | 106.4° |
| N15 | S12 | C9 | 107.8° | 107.2° |
| S12 | N15 | H10 | 109.5° | 120.0° |
| S12 | N15 | H11 | 109.4° | 120.0° |
| O14 | S12 | C9 | 106.6° | 106.4° |
| S12 | C9 | C8 | 120.2° | 120.0° |
| S12 | C9 | C10 | 120.1° | 119.9° |
| C9 | C8 | C7 | 119.9° | 120.1° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C9 | C8 | H7 | 120.0° | 119.9° |
| C8 | C7 | C6 | 120.6° | 119.9° |
| C8 | C7 | H6 | 119.7° | 120.0° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| N34 | C33 | C22 | 179.9° | 179.9° |
| C26 | C25 | C23 | 118.0° | 120.1° |
| C25 | C26 | H12 | 119.7° | 120.1° |
| C9 | C10 | C11 | 120.5° | 120.1° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C25 | C23 | C22 | 122.1° | 120.3° |
| C25 | C23 | N24 | 118.6° | 120.3° |
| C7 | C6 | C11 | 119.1° | 119.9° |
| C7 | C6 | N5 | 118.9° | 120.1° |
| C6 | C7 | H6 | 119.7° | 120.1° |
| C33 | C22 | C23 | 121.4° | 120.8° |
| C33 | C22 | C20 | 120.4° | 120.8° |
| C10 | C11 | C6 | 120.2° | 119.9° |
| C11 | C10 | H8 | 119.8° | 119.9° |
| C10 | C11 | H9 | 119.9° | 120.1° |
| C22 | C23 | N24 | 119.3° | 119.5° |
| C23 | C22 | C20 | 118.2° | 118.4° |
| C23 | N24 | C17 | 121.8° | 121.4° |
| C11 | C6 | N5 | 122.0° | 120.1° |
| C6 | C11 | H9 | 119.9° | 120.0° |
| C6 | N5 | C3 | 126.1° | 120.0° |
| C6 | N5 | H5 | 116.9° | 120.0° |
| C22 | C20 | O21 | 121.1° | 120.7° |
| C22 | C20 | N18 | 118.6° | 118.6° |
| N5 | C3 | O4 | 122.5° | 120.0° |
| N5 | C3 | C2 | 117.5° | 120.0° |
| C3 | N5 | H5 | 116.9° | 120.0° |
| N24 | C17 | N18 | 121.7° | 121.8° |
| N24 | C17 | S16 | 119.8° | 119.1° |
| O21 | C20 | N18 | 120.3° | 120.7° |
| C20 | N18 | C17 | 120.4° | 120.3° |
| C20 | N18 | H19 | 119.8° | 119.8° |
| O4 | C3 | C2 | 120.0° | 120.0° |
| C3 | C2 | S16 | 113.2° | 109.5° |
| C3 | C2 | C1 | 107.9° | 109.5° |
| C3 | C2 | H4 | 110.0° | 109.5° |
| N18 | C17 | S16 | 118.4° | 119.1° |
| C17 | N18 | H19 | 119.8° | 119.9° |
| C17 | S16 | C2 | 104.7° | 100.0° |
| S16 | C2 | C1 | 109.4° | 109.5° |
| S16 | C2 | H4 | 106.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.8° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H10 | N15 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C29 | C28 | CL2 | 0.1° | 0.1° |
| CL1 | C29 | C28 | C30 | 180.0° | 179.7° |
| CL1 | C29 | C28 | C27 | 179.9° | 180.0° |
| CL1 | C29 | C30 | C25 | 179.9° | 179.7° |
| CL1 | C29 | C30 | H14 | 0.1° | 0.3° |
| CL2 | C28 | C29 | C27 | 179.8° | 179.9° |
| CL2 | C28 | C29 | C30 | 179.9° | 179.8° |
| CL2 | C28 | C27 | C26 | 179.8° | 180.0° |
| CL2 | C28 | C27 | H13 | 0.2° | 0.1° |
| C28 | C29 | C30 | C25 | 0.1° | 0.5° |
| C29 | C28 | C27 | C26 | 0.1° | 0.0° |
| C29 | C28 | C27 | H13 | 180.0° | 180.0° |
| C28 | C29 | C30 | H14 | 179.9° | 180.0° |
| C30 | C29 | C28 | C27 | 0.1° | 0.3° |
| C29 | C30 | C25 | H14 | 180.0° | 179.5° |
| C29 | C30 | C25 | C26 | 0.0° | 0.5° |
| C29 | C30 | C25 | C23 | 179.8° | 179.7° |
| C28 | C27 | C26 | H13 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C28 | C27 | C26 | H12 | 180.0° | 180.0° |
| O13 | S12 | N15 | O14 | 133.1° | 132.9° |
| O13 | S12 | N15 | C9 | 113.0° | 113.6° |
| O13 | S12 | O14 | C9 | 122.7° | 123.0° |
| O13 | S12 | C9 | C8 | 35.4° | 156.4° |
| O13 | S12 | C9 | C10 | 144.4° | 23.5° |
| O13 | S12 | N15 | H10 | 180.0° | 126.4° |
| O13 | S12 | N15 | H11 | 60.0° | 53.6° |
| C30 | C25 | C26 | C27 | 0.1° | 0.2° |
| C30 | C25 | C26 | C23 | 179.8° | 179.8° |
| C30 | C25 | C23 | C22 | 46.5° | 132.1° |
| C30 | C25 | C23 | N24 | 134.6° | 47.7° |
| C30 | C25 | C26 | H12 | 179.9° | 179.8° |
| C27 | C26 | C25 | H12 | 180.0° | 180.0° |
| C27 | C26 | C25 | C23 | 179.9° | 180.0° |
| N15 | S12 | O14 | C9 | 114.7° | 114.1° |
| N15 | S12 | C9 | C8 | 77.8° | 90.0° |
| N15 | S12 | C9 | C10 | 102.4° | 90.1° |
| S12 | N15 | H10 | H11 | 120.0° | 180.0° |
| O14 | S12 | C9 | C8 | 168.7° | 23.5° |
| O14 | S12 | C9 | C10 | 11.1° | 156.4° |
| O14 | S12 | N15 | H10 | 46.9° | 6.4° |
| O14 | S12 | N15 | H11 | 166.9° | 173.5° |
| S12 | C9 | C8 | C10 | 179.8° | 179.9° |
| S12 | C9 | C8 | C7 | 179.8° | 180.0° |
| S12 | C9 | C10 | C11 | 179.5° | 180.0° |
| S12 | C9 | C8 | H7 | 0.2° | 0.0° |
| S12 | C9 | C10 | H8 | 0.5° | 0.0° |
| C9 | S12 | N15 | H10 | 66.9° | 120.0° |
| C9 | S12 | N15 | H11 | 53.1° | 60.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C7 | H6 | 179.8° | 179.9° |
| C8 | C9 | C10 | H8 | 179.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.0° | 0.1° |
| C8 | C7 | C6 | N5 | 180.0° | 179.7° |
| N34 | C33 | C22 | C23 | 171.4° | 94.0° |
| N34 | C33 | C22 | C20 | 8.7° | 86.0° |
| C26 | C25 | C23 | C22 | 133.3° | 47.7° |
| C26 | C25 | C23 | N24 | 45.6° | 132.5° |
| C25 | C26 | C27 | H13 | 179.9° | 180.0° |
| C26 | C25 | C30 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.5° | 0.1° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.5° | 179.7° |
| C25 | C23 | C22 | C33 | 0.6° | 0.0° |
| C25 | C23 | C22 | N24 | 178.9° | 179.8° |
| C25 | C23 | C22 | C20 | 179.5° | 180.0° |
| C25 | C23 | N24 | C17 | 179.5° | 179.8° |
| C23 | C25 | C26 | H12 | 0.1° | 0.0° |
| C23 | C25 | C30 | H14 | 0.2° | 0.2° |
| C7 | C6 | C11 | C10 | 0.3° | 0.1° |
| C7 | C6 | C11 | N5 | 180.0° | 179.6° |
| C7 | C6 | N5 | C3 | 174.6° | 147.3° |
| C7 | C6 | N5 | H5 | 5.5° | 32.7° |
| C6 | C7 | C8 | H7 | 179.8° | 180.0° |
| C7 | C6 | C11 | H9 | 179.7° | 179.7° |
| C33 | C22 | C23 | C20 | 179.9° | 180.0° |
| C33 | C22 | C23 | N24 | 179.5° | 179.8° |
| C33 | C22 | C20 | O21 | 0.0° | 0.0° |
| C33 | C22 | C20 | N18 | 179.9° | 180.0° |
| C10 | C11 | C6 | H9 | 180.0° | 179.8° |
| C10 | C11 | C6 | N5 | 179.7° | 179.7° |
| C22 | C23 | N24 | C17 | 0.6° | 0.5° |
| C23 | C22 | C20 | O21 | 179.8° | 180.0° |
| C23 | C22 | C20 | N18 | 0.2° | 0.1° |
| N24 | C23 | C22 | C20 | 0.6° | 0.2° |
| C23 | N24 | C17 | N18 | 0.1° | 0.5° |
| C23 | N24 | C17 | S16 | 179.2° | 179.7° |
| C11 | C6 | N5 | C3 | 5.4° | 33.1° |
| C11 | C6 | N5 | H5 | 174.5° | 147.0° |
| C11 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C11 | C10 | H8 | 179.5° | 179.9° |
| C6 | N5 | C3 | H5 | 180.0° | 179.9° |
| C6 | N5 | C3 | O4 | 1.4° | 4.7° |
| C6 | N5 | C3 | C2 | 179.7° | 175.3° |
| N5 | C6 | C7 | H6 | 0.0° | 0.4° |
| N5 | C6 | C11 | H9 | 0.3° | 0.1° |
| C22 | C20 | O21 | N18 | 179.9° | 179.9° |
| C22 | C20 | N18 | C17 | 0.3° | 0.1° |
| C22 | C20 | N18 | H19 | 179.7° | 180.0° |
| N5 | C3 | O4 | C2 | 178.9° | 180.0° |
| N5 | C3 | C2 | S16 | 151.3° | 155.0° |
| N5 | C3 | C2 | C1 | 87.4° | 85.0° |
| N5 | C3 | C2 | H4 | 32.3° | 35.0° |
| N24 | C17 | N18 | C20 | 0.3° | 0.2° |
| N24 | C17 | N18 | S16 | 179.1° | 179.8° |
| N24 | C17 | S16 | C2 | 2.7° | 0.2° |
| N24 | C17 | N18 | H19 | 179.6° | 179.7° |
| O21 | C20 | N18 | C17 | 179.7° | 180.0° |
| O21 | C20 | N18 | H19 | 0.4° | 0.0° |
| C20 | N18 | C17 | H19 | 180.0° | 179.9° |
| C20 | N18 | C17 | S16 | 178.8° | 180.0° |
| O4 | C3 | C2 | S16 | 29.7° | 25.0° |
| O4 | C3 | C2 | C1 | 91.6° | 95.0° |
| O4 | C3 | C2 | H4 | 148.7° | 145.0° |
| O4 | C3 | N5 | H5 | 178.6° | 175.2° |
| C3 | C2 | S16 | C17 | 50.2° | 175.0° |
| C3 | C2 | S16 | C1 | 120.4° | 120.0° |
| C3 | C2 | S16 | H4 | 121.0° | 120.1° |
| C3 | C2 | C1 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | N5 | H5 | 0.4° | 4.7° |
| N18 | C17 | S16 | C2 | 176.4° | 180.0° |
| C17 | S16 | C2 | C1 | 170.7° | 65.0° |
| C17 | S16 | C2 | H4 | 70.7° | 54.9° |
| S16 | C17 | N18 | H19 | 1.3° | 0.0° |
| S16 | C2 | C1 | H4 | 116.5° | 120.0° |
| S16 | C2 | C1 | H1 | 56.4° | 60.0° |
| S16 | C2 | C1 | H2 | 176.4° | 60.0° |
| S16 | C2 | C1 | H3 | 63.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 60.2° | 180.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H6 | C7 | C8 | H7 | 0.2° | 0.1° |
| H8 | C10 | C11 | H9 | 0.5° | 0.3° |
| H12 | C26 | C27 | H13 | 0.1° | 0.1° |
