CKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F36 | C33 | sing | 1.35Å | 1.34Å | |
| C33 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| F37 | C28 | sing | 1.35Å | 1.35Å | |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C23 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O | S | doub | 1.42Å | 1.45Å | |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.78Å | |
| C20 | N19 | sing | 1.35Å | 1.37Å | |
| C20 | O21 | doub | 1.21Å | 1.21Å | |
| S | O5 | doub | 1.42Å | 1.45Å | |
| S | N3 | sing | 1.66Å | 1.76Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N19 | C14 | sing | 1.40Å | 1.42Å | |
| C2 | N3 | sing | 1.47Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| N3 | C38 | sing | 1.47Å | 1.50Å | |
| C12 | C4 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| C | C38 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C38 | C39 | sing | 1.53Å | 1.51Å | |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F | sing | 1.35Å | 1.35Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C34 | H22 | sing | 1.08Å | 1.08Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C39 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C4 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| N | H34 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F36 | C33 | C32 | 117.7° | 120.0° |
| F36 | C33 | C34 | 120.9° | 120.0° |
| C32 | C33 | C34 | 121.4° | 120.0° |
| C33 | C32 | C31 | 118.6° | 119.9° |
| C33 | C32 | H21 | 120.7° | 120.0° |
| C33 | C34 | C35 | 119.5° | 119.9° |
| C33 | C34 | H22 | 120.2° | 120.0° |
| C32 | C31 | C24 | 120.9° | 120.0° |
| C32 | C31 | H16 | 119.5° | 120.0° |
| C31 | C32 | H21 | 120.7° | 120.0° |
| C34 | C35 | C24 | 119.7° | 120.0° |
| C34 | C35 | H17 | 120.1° | 120.0° |
| C35 | C34 | H22 | 120.3° | 120.0° |
| C31 | C24 | C35 | 119.8° | 120.1° |
| C31 | C24 | C23 | 121.3° | 120.0° |
| C24 | C31 | H16 | 119.5° | 120.0° |
| C35 | C24 | C23 | 118.9° | 120.0° |
| C24 | C35 | H17 | 120.1° | 120.0° |
| C24 | C23 | C25 | 106.9° | 109.4° |
| C24 | C23 | C22 | 115.8° | 109.5° |
| C24 | C23 | H33 | 106.7° | 109.5° |
| C28 | C27 | C26 | 119.1° | 120.0° |
| C27 | C28 | F37 | 119.7° | 120.0° |
| C27 | C28 | C29 | 121.4° | 119.9° |
| C28 | C27 | H19 | 120.5° | 120.0° |
| C27 | C26 | C25 | 120.0° | 120.0° |
| C27 | C26 | H14 | 120.0° | 120.0° |
| C26 | C27 | H19 | 120.4° | 120.0° |
| F37 | C28 | C29 | 118.9° | 120.0° |
| C28 | C29 | C30 | 119.4° | 120.0° |
| C28 | C29 | H20 | 120.3° | 120.0° |
| C26 | C25 | C30 | 120.4° | 120.1° |
| C26 | C25 | C23 | 121.3° | 120.0° |
| C25 | C26 | H14 | 120.0° | 120.0° |
| C29 | C30 | C25 | 119.6° | 120.0° |
| C29 | C30 | H15 | 120.2° | 120.0° |
| C30 | C29 | H20 | 120.3° | 120.0° |
| C30 | C25 | C23 | 118.3° | 120.0° |
| C25 | C30 | H15 | 120.2° | 120.0° |
| C25 | C23 | C22 | 113.6° | 109.5° |
| C25 | C23 | H33 | 106.8° | 109.5° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H3 | 119.7° | 120.1° |
| C9 | C8 | H12 | 120.0° | 120.0° |
| C8 | C7 | C6 | 119.0° | 120.0° |
| C8 | C7 | H2 | 120.5° | 120.0° |
| C7 | C8 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C10 | C9 | H3 | 119.7° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C23 | C22 | C20 | 110.5° | 109.5° |
| C23 | C22 | H10 | 109.2° | 109.4° |
| C23 | C22 | H11 | 109.2° | 109.4° |
| C22 | C23 | H33 | 106.4° | 109.5° |
| C7 | C6 | C11 | 121.4° | 120.0° |
| C7 | C6 | S | 119.9° | 120.1° |
| C6 | C7 | H2 | 120.5° | 120.0° |
| C22 | C20 | N19 | 113.6° | 120.0° |
| C22 | C20 | O21 | 122.0° | 120.0° |
| C20 | C22 | H10 | 109.2° | 109.5° |
| C20 | C22 | H11 | 109.2° | 109.5° |
| C10 | C11 | C6 | 119.2° | 120.0° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C10 | C11 | H5 | 120.4° | 120.0° |
| O | S | C6 | 103.0° | 106.4° |
| O | S | O5 | 117.0° | 123.1° |
| O | S | N3 | 109.3° | 106.4° |
| C11 | C6 | S | 118.6° | 120.0° |
| C6 | C11 | H5 | 120.4° | 120.0° |
| C6 | S | O5 | 106.0° | 106.4° |
| C6 | S | N3 | 115.1° | 107.2° |
| N19 | C20 | O21 | 124.4° | 120.0° |
| C20 | N19 | C14 | 120.7° | 120.0° |
| C20 | N19 | H9 | 119.6° | 120.0° |
| O5 | S | N3 | 106.7° | 106.4° |
| S | N3 | C2 | 112.5° | 120.9° |
| S | N3 | C38 | 116.1° | 120.9° |
| C2 | C1 | N | 110.8° | 109.3° |
| C1 | C2 | N3 | 115.9° | 108.6° |
| C1 | C2 | C4 | 109.3° | 109.6° |
| C1 | C2 | H1 | 106.3° | 109.8° |
| C2 | C1 | H25 | 109.1° | 109.6° |
| C2 | C1 | H26 | 109.1° | 109.5° |
| C1 | N | C | 113.1° | 111.3° |
| N | C1 | H25 | 109.2° | 109.5° |
| N | C1 | H26 | 109.2° | 109.5° |
| C1 | N | H34 | 108.6° | 111.0° |
| N19 | C14 | C13 | 120.7° | 120.1° |
| N19 | C14 | C15 | 118.2° | 120.0° |
| C14 | N19 | H9 | 119.6° | 120.0° |
| N3 | C2 | C4 | 111.8° | 109.6° |
| C2 | N3 | C38 | 114.4° | 118.2° |
| N3 | C2 | H1 | 106.6° | 109.6° |
| C2 | C4 | C12 | 112.7° | 109.5° |
| C4 | C2 | H1 | 106.4° | 109.6° |
| C2 | C4 | H31 | 108.7° | 109.5° |
| C2 | C4 | H32 | 108.7° | 109.5° |
| N3 | C38 | C | 111.7° | 108.5° |
| N3 | C38 | C39 | 117.7° | 109.6° |
| N3 | C38 | H27 | 105.2° | 109.8° |
| C4 | C12 | C13 | 112.7° | 109.5° |
| C4 | C12 | H6 | 108.7° | 109.5° |
| C4 | C12 | H7 | 108.7° | 109.5° |
| C12 | C4 | H31 | 108.7° | 109.5° |
| C12 | C4 | H32 | 108.6° | 109.5° |
| C12 | C13 | C14 | 122.4° | 120.0° |
| C12 | C13 | C18 | 120.1° | 120.1° |
| C13 | C12 | H6 | 108.6° | 109.5° |
| C13 | C12 | H7 | 108.6° | 109.4° |
| N | C | C38 | 104.1° | 109.3° |
| N | C | H23 | 110.8° | 109.5° |
| N | C | H24 | 110.8° | 109.5° |
| C | N | H34 | 108.6° | 111.0° |
| C | C38 | C39 | 110.8° | 109.6° |
| C38 | C | H23 | 110.8° | 109.5° |
| C38 | C | H24 | 110.8° | 109.5° |
| C | C38 | H27 | 105.1° | 109.6° |
| C13 | C14 | C15 | 121.2° | 119.9° |
| C14 | C13 | C18 | 117.5° | 119.9° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H8 | 119.8° | 120.0° |
| C39 | C38 | H27 | 105.1° | 109.6° |
| C38 | C39 | H28 | 109.5° | 109.5° |
| C38 | C39 | H29 | 109.4° | 109.4° |
| C38 | C39 | H30 | 109.4° | 109.5° |
| C13 | C18 | F | 119.0° | 120.0° |
| C13 | C18 | C17 | 121.6° | 120.0° |
| C15 | C16 | C17 | 118.8° | 120.0° |
| C16 | C15 | H8 | 119.8° | 120.0° |
| C15 | C16 | H13 | 120.6° | 120.0° |
| F | C18 | C17 | 119.4° | 120.0° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H18 | 119.8° | 120.0° |
| C17 | C16 | H13 | 120.6° | 120.0° |
| C16 | C17 | H18 | 119.8° | 119.9° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.4° |
| H25 | C1 | H26 | 109.5° | 109.5° |
| H28 | C39 | H29 | 109.5° | 109.4° |
| H28 | C39 | H30 | 109.4° | 109.5° |
| H29 | C39 | H30 | 109.5° | 109.5° |
| H31 | C4 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F36 | C33 | C32 | C34 | 179.7° | 180.0° |
| F36 | C33 | C32 | C31 | 179.5° | 180.0° |
| F36 | C33 | C34 | C35 | 179.8° | 179.7° |
| F36 | C33 | C32 | H21 | 0.5° | 0.0° |
| F36 | C33 | C34 | H22 | 0.2° | 0.2° |
| C33 | C32 | C31 | H21 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.5° | 0.3° |
| C33 | C32 | C31 | C24 | 0.9° | 0.0° |
| C33 | C32 | C31 | H16 | 179.1° | 179.8° |
| C32 | C33 | C34 | H22 | 179.5° | 179.8° |
| C34 | C33 | C32 | C31 | 0.8° | 0.0° |
| C33 | C34 | C35 | H22 | 180.0° | 179.6° |
| C33 | C34 | C35 | C24 | 0.2° | 0.5° |
| C33 | C34 | C35 | H17 | 179.8° | 180.0° |
| C34 | C33 | C32 | H21 | 179.1° | 179.9° |
| C32 | C31 | C24 | H16 | 180.0° | 179.8° |
| C32 | C31 | C24 | C35 | 0.6° | 0.2° |
| C32 | C31 | C24 | C23 | 179.0° | 179.8° |
| C34 | C35 | C24 | C31 | 0.3° | 0.5° |
| C34 | C35 | C24 | H17 | 180.0° | 179.5° |
| C34 | C35 | C24 | C23 | 178.7° | 179.5° |
| C31 | C24 | C35 | C23 | 178.4° | 180.0° |
| C31 | C24 | C23 | C25 | 77.7° | 114.1° |
| C31 | C24 | C23 | C22 | 50.0° | 125.9° |
| C31 | C24 | C35 | H17 | 179.7° | 180.0° |
| C24 | C31 | C32 | H21 | 179.1° | 179.9° |
| C31 | C24 | C23 | H33 | 168.3° | 5.8° |
| C35 | C24 | C23 | C25 | 100.7° | 65.8° |
| C35 | C24 | C23 | C22 | 131.6° | 54.2° |
| C35 | C24 | C31 | H16 | 179.4° | 180.0° |
| C24 | C35 | C34 | H22 | 179.8° | 180.0° |
| C35 | C24 | C23 | H33 | 13.3° | 174.2° |
| C24 | C23 | C25 | C26 | 76.2° | 110.8° |
| C24 | C23 | C25 | C30 | 101.8° | 69.2° |
| C24 | C23 | C25 | C22 | 129.0° | 120.0° |
| C24 | C23 | C25 | H33 | 114.0° | 119.9° |
| C24 | C23 | C22 | H33 | 118.4° | 120.0° |
| C24 | C23 | C22 | C20 | 156.5° | 175.0° |
| C24 | C23 | C22 | H10 | 36.3° | 65.0° |
| C24 | C23 | C22 | H11 | 83.4° | 55.0° |
| C23 | C24 | C31 | H16 | 1.0° | 0.0° |
| C23 | C24 | C35 | H17 | 1.3° | 0.0° |
| C28 | C27 | C26 | H19 | 180.0° | 180.0° |
| C27 | C28 | F37 | C29 | 179.8° | 180.0° |
| C28 | C27 | C26 | C25 | 0.8° | 0.0° |
| C27 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C27 | C26 | H14 | 179.2° | 179.7° |
| C27 | C28 | C29 | H20 | 179.8° | 179.7° |
| C26 | C27 | C28 | F37 | 179.3° | 180.0° |
| C26 | C27 | C28 | C29 | 0.9° | 0.0° |
| C27 | C26 | C25 | H14 | 180.0° | 179.7° |
| C27 | C26 | C25 | C30 | 0.0° | 0.2° |
| C27 | C26 | C25 | C23 | 177.9° | 179.7° |
| F37 | C28 | C29 | C30 | 179.9° | 179.7° |
| F37 | C28 | C27 | H19 | 0.7° | 0.0° |
| F37 | C28 | C29 | H20 | 0.1° | 0.3° |
| C28 | C29 | C30 | H20 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.5° | 0.5° |
| C28 | C29 | C30 | H15 | 179.5° | 180.0° |
| C29 | C28 | C27 | H19 | 179.1° | 180.0° |
| C26 | C25 | C30 | C29 | 0.6° | 0.5° |
| C26 | C25 | C30 | C23 | 178.0° | 179.9° |
| C26 | C25 | C23 | C22 | 52.8° | 129.2° |
| C26 | C25 | C30 | H15 | 179.4° | 179.9° |
| C25 | C26 | C27 | H19 | 179.2° | 180.0° |
| C26 | C25 | C23 | H33 | 169.8° | 9.1° |
| C29 | C30 | C25 | H15 | 180.0° | 179.4° |
| C29 | C30 | C25 | C23 | 178.6° | 179.4° |
| C30 | C25 | C23 | C22 | 129.3° | 50.8° |
| C30 | C25 | C26 | H14 | 180.0° | 179.9° |
| C25 | C30 | C29 | H20 | 179.5° | 179.5° |
| C30 | C25 | C23 | H33 | 12.2° | 170.8° |
| C25 | C23 | C22 | H33 | 117.3° | 120.0° |
| C25 | C23 | C22 | C20 | 79.2° | 65.0° |
| C25 | C23 | C22 | H10 | 160.6° | 55.0° |
| C25 | C23 | C22 | H11 | 40.9° | 175.0° |
| C23 | C25 | C26 | H14 | 2.1° | 0.0° |
| C23 | C25 | C30 | H15 | 1.4° | 0.0° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.3° | 0.1° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C9 | C8 | C7 | H2 | 179.7° | 179.7° |
| C8 | C9 | C10 | H4 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C11 | 1.0° | 0.3° |
| C8 | C7 | C6 | S | 179.3° | 179.7° |
| C7 | C8 | C9 | H3 | 179.8° | 179.8° |
| C9 | C10 | C11 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.5° | 0.5° |
| C9 | C10 | C11 | H5 | 179.5° | 179.9° |
| C10 | C9 | C8 | H12 | 179.8° | 180.0° |
| C23 | C22 | C20 | H10 | 120.1° | 120.0° |
| C23 | C22 | C20 | H11 | 120.1° | 120.0° |
| C23 | C22 | C20 | N19 | 115.0° | 180.0° |
| C23 | C22 | C20 | O21 | 67.7° | 0.0° |
| C23 | C22 | H10 | H11 | 119.5° | 119.9° |
| C7 | C6 | C11 | C10 | 1.1° | 0.5° |
| C7 | C6 | S | O | 49.8° | 163.8° |
| C7 | C6 | C11 | S | 178.4° | 180.0° |
| C7 | C6 | S | O5 | 173.2° | 30.9° |
| C7 | C6 | S | N3 | 69.1° | 82.6° |
| C7 | C6 | C11 | H5 | 179.0° | 180.0° |
| C6 | C7 | C8 | H12 | 179.6° | 180.0° |
| C22 | C20 | N19 | O21 | 177.3° | 180.0° |
| C22 | C20 | N19 | C14 | 171.7° | 173.5° |
| C22 | C20 | N19 | H9 | 8.3° | 6.6° |
| C20 | C22 | H10 | H11 | 119.5° | 120.1° |
| C20 | C22 | C23 | H33 | 38.1° | 55.0° |
| C10 | C11 | C6 | H5 | 180.0° | 179.5° |
| C10 | C11 | C6 | S | 179.4° | 179.5° |
| C11 | C10 | C9 | H3 | 179.9° | 180.0° |
| O | S | C6 | C11 | 128.6° | 16.2° |
| O | S | C6 | O5 | 123.4° | 132.9° |
| O | S | C6 | N3 | 118.9° | 113.6° |
| O | S | O5 | N3 | 122.7° | 123.0° |
| O | S | N3 | C2 | 33.3° | 35.3° |
| O | S | N3 | C38 | 167.7° | 144.6° |
| C11 | C6 | S | O5 | 5.2° | 149.1° |
| C11 | C6 | S | N3 | 112.5° | 97.4° |
| C11 | C6 | C7 | H2 | 179.0° | 180.0° |
| C6 | C11 | C10 | H4 | 179.5° | 179.5° |
| C6 | S | O5 | N3 | 123.2° | 114.1° |
| C6 | S | N3 | C2 | 82.0° | 78.3° |
| C6 | S | N3 | C38 | 52.4° | 101.8° |
| S | C6 | C7 | H2 | 0.7° | 0.0° |
| S | C6 | C11 | H5 | 0.6° | 0.0° |
| C20 | N19 | C14 | H9 | 180.0° | 180.0° |
| C20 | N19 | C14 | C13 | 116.8° | 159.0° |
| C20 | N19 | C14 | C15 | 62.7° | 21.0° |
| N19 | C20 | C22 | H10 | 124.8° | 60.0° |
| N19 | C20 | C22 | H11 | 5.1° | 60.0° |
| O21 | C20 | N19 | C14 | 5.6° | 6.5° |
| O21 | C20 | N19 | H9 | 174.4° | 173.4° |
| O21 | C20 | C22 | H10 | 52.5° | 120.0° |
| O21 | C20 | C22 | H11 | 172.2° | 120.0° |
| O5 | S | N3 | C2 | 160.7° | 168.2° |
| O5 | S | N3 | C38 | 64.9° | 11.7° |
| S | N3 | C2 | C1 | 99.9° | 128.8° |
| S | N3 | C2 | C38 | 135.2° | 179.9° |
| S | N3 | C2 | C4 | 133.9° | 9.0° |
| S | N3 | C38 | C | 84.1° | 128.8° |
| S | N3 | C38 | C39 | 45.7° | 111.5° |
| S | N3 | C2 | H1 | 18.1° | 111.3° |
| S | N3 | C38 | H27 | 162.3° | 9.0° |
| C2 | C1 | N | H25 | 120.2° | 120.0° |
| C2 | C1 | N | H26 | 120.2° | 119.9° |
| C1 | C2 | N3 | C4 | 126.1° | 119.7° |
| C1 | C2 | N3 | H1 | 118.1° | 119.9° |
| C1 | C2 | C4 | H1 | 114.4° | 120.5° |
| C1 | C2 | N3 | C38 | 35.3° | 51.2° |
| C1 | C2 | C4 | C12 | 158.9° | 68.3° |
| C2 | C1 | N | C | 55.8° | 63.1° |
| C2 | C1 | H25 | H26 | 119.4° | 120.1° |
| C1 | C2 | C4 | H31 | 80.6° | 171.7° |
| C1 | C2 | C4 | H32 | 38.5° | 51.7° |
| C2 | C1 | N | H34 | 176.4° | 61.1° |
| N | C1 | C2 | N3 | 37.1° | 53.8° |
| N | C1 | C2 | C4 | 90.3° | 173.5° |
| C1 | N | C | H34 | 120.6° | 124.2° |
| C1 | N | C | C38 | 68.5° | 63.1° |
| N | C1 | C2 | H1 | 155.3° | 66.0° |
| C1 | N | C | H23 | 50.6° | 56.9° |
| C1 | N | C | H24 | 172.4° | 176.9° |
| N | C1 | H25 | H26 | 119.4° | 120.0° |
| N19 | C14 | C13 | C12 | 0.4° | 0.0° |
| N19 | C14 | C13 | C15 | 179.5° | 180.0° |
| N19 | C14 | C13 | C18 | 179.6° | 179.7° |
| N19 | C14 | C15 | C16 | 179.7° | 180.0° |
| N19 | C14 | C15 | H8 | 0.3° | 0.3° |
| N3 | C2 | C4 | H1 | 116.0° | 120.4° |
| N3 | C2 | C4 | C12 | 71.5° | 172.7° |
| C2 | N3 | C38 | C | 49.4° | 51.2° |
| C2 | N3 | C38 | C39 | 179.3° | 68.5° |
| N3 | C2 | C1 | H25 | 83.1° | 173.8° |
| N3 | C2 | C1 | H26 | 157.3° | 66.1° |
| C2 | N3 | C38 | H27 | 64.1° | 170.9° |
| N3 | C2 | C4 | H31 | 49.0° | 52.7° |
| N3 | C2 | C4 | H32 | 168.1° | 67.3° |
| C4 | C2 | N3 | C38 | 90.8° | 170.9° |
| C2 | C4 | C12 | H31 | 120.5° | 120.0° |
| C2 | C4 | C12 | H32 | 120.5° | 120.0° |
| C2 | C4 | C12 | C13 | 172.5° | 175.3° |
| C2 | C4 | C12 | H6 | 67.0° | 64.7° |
| C2 | C4 | C12 | H7 | 52.0° | 55.3° |
| C4 | C2 | C1 | H25 | 149.5° | 66.5° |
| C4 | C2 | C1 | H26 | 29.9° | 53.6° |
| C2 | C4 | H31 | H32 | 118.6° | 120.0° |
| N3 | C38 | C | N | 63.5° | 53.8° |
| N3 | C38 | C | C39 | 133.4° | 119.7° |
| N3 | C38 | C | H27 | 113.6° | 119.9° |
| N3 | C38 | C39 | H27 | 116.7° | 120.7° |
| C38 | N3 | C2 | H1 | 153.3° | 68.7° |
| N3 | C38 | C | H23 | 55.6° | 66.2° |
| N3 | C38 | C | H24 | 177.4° | 173.8° |
| N3 | C38 | C39 | H28 | 180.0° | 179.1° |
| N3 | C38 | C39 | H29 | 60.0° | 61.0° |
| N3 | C38 | C39 | H30 | 60.0° | 59.0° |
| C4 | C12 | C13 | H6 | 120.5° | 120.0° |
| C4 | C12 | C13 | H7 | 120.5° | 120.0° |
| C4 | C12 | C13 | C14 | 104.4° | 95.8° |
| C4 | C12 | C13 | C18 | 76.4° | 84.4° |
| C12 | C4 | C2 | H1 | 44.5° | 52.3° |
| C4 | C12 | H6 | H7 | 118.5° | 120.0° |
| C12 | C4 | H31 | H32 | 118.5° | 120.0° |
| C12 | C13 | C14 | C18 | 179.2° | 179.8° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C18 | F | 0.2° | 0.0° |
| C12 | C13 | C18 | C17 | 179.9° | 180.0° |
| C13 | C12 | H6 | H7 | 118.5° | 119.9° |
| C13 | C12 | C4 | H31 | 52.1° | 64.7° |
| C13 | C12 | C4 | H32 | 67.0° | 55.2° |
| N | C | C38 | H23 | 119.1° | 120.0° |
| N | C | C38 | H24 | 119.1° | 120.0° |
| N | C | C38 | C39 | 163.1° | 65.9° |
| N | C | H23 | H24 | 122.5° | 120.1° |
| C | N | C1 | H25 | 64.4° | 176.9° |
| C | N | C1 | H26 | 176.0° | 56.8° |
| N | C | C38 | H27 | 50.1° | 173.8° |
| C | C38 | C39 | H27 | 113.1° | 120.3° |
| C38 | C | H23 | H24 | 122.5° | 120.0° |
| C | C38 | C39 | H28 | 49.7° | 60.1° |
| C | C38 | C39 | H29 | 169.7° | 180.0° |
| C | C38 | C39 | H30 | 70.3° | 60.0° |
| C38 | C | N | H34 | 170.9° | 61.1° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C18 | F | 179.1° | 179.7° |
| C14 | C13 | C18 | C17 | 0.7° | 0.3° |
| C14 | C13 | C12 | H6 | 16.1° | 24.2° |
| C14 | C13 | C12 | H7 | 135.1° | 144.2° |
| C13 | C14 | C15 | H8 | 179.8° | 179.7° |
| C13 | C14 | N19 | H9 | 63.2° | 21.0° |
| C15 | C14 | C13 | C18 | 0.9° | 0.3° |
| C14 | C15 | C16 | H8 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C15 | C14 | N19 | H9 | 117.4° | 159.0° |
| C14 | C15 | C16 | H13 | 179.2° | 179.8° |
| C39 | C38 | C | H23 | 77.7° | 174.1° |
| C39 | C38 | C | H24 | 44.0° | 54.1° |
| C38 | C39 | H28 | H29 | 120.0° | 120.0° |
| C38 | C39 | H28 | H30 | 120.0° | 120.1° |
| C38 | C39 | H29 | H30 | 120.0° | 120.0° |
| C13 | C18 | F | C17 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C13 | C12 | H6 | 163.1° | 155.5° |
| C18 | C13 | C12 | H7 | 44.1° | 35.6° |
| C13 | C18 | C17 | H18 | 179.6° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.3° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 178.9° | 179.7° |
| F | C18 | C17 | C16 | 179.9° | 180.0° |
| F | C18 | C17 | H18 | 0.1° | 0.1° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H13 | 178.9° | 179.8° |
| C17 | C16 | C15 | H8 | 179.2° | 180.0° |
| H1 | C2 | C1 | H25 | 35.1° | 54.0° |
| H1 | C2 | C1 | H26 | 84.5° | 174.1° |
| H1 | C2 | C4 | H31 | 165.0° | 67.7° |
| H1 | C2 | C4 | H32 | 76.0° | 172.3° |
| H2 | C7 | C8 | H12 | 0.4° | 0.3° |
| H3 | C9 | C10 | H4 | 0.1° | 0.1° |
| H3 | C9 | C8 | H12 | 0.2° | 0.2° |
| H4 | C10 | C11 | H5 | 0.5° | 0.0° |
| H6 | C12 | C4 | H31 | 172.5° | 55.3° |
| H6 | C12 | C4 | H32 | 53.5° | 175.3° |
| H7 | C12 | C4 | H31 | 68.4° | 175.3° |
| H7 | C12 | C4 | H32 | 172.5° | 64.7° |
| H8 | C15 | C16 | H13 | 0.8° | 0.0° |
| H10 | C22 | C23 | H33 | 82.1° | 175.0° |
| H11 | C22 | C23 | H33 | 158.2° | 65.0° |
| H13 | C16 | C17 | H18 | 1.1° | 0.3° |
| H14 | C26 | C27 | H19 | 0.8° | 0.3° |
| H15 | C30 | C29 | H20 | 0.5° | 0.1° |
| H16 | C31 | C32 | H21 | 0.9° | 0.3° |
| H17 | C35 | C34 | H22 | 0.2° | 0.5° |
| H23 | C | C38 | H27 | 169.2° | 53.7° |
| H23 | C | N | H34 | 69.9° | 178.9° |
| H24 | C | C38 | H27 | 69.0° | 66.2° |
| H24 | C | N | H34 | 51.8° | 58.9° |
| H25 | C1 | N | H34 | 56.2° | 58.9° |
| H26 | C1 | N | H34 | 63.4° | 179.0° |
| H27 | C38 | C39 | H28 | 63.4° | 60.3° |
| H27 | C38 | C39 | H29 | 56.7° | 59.7° |
| H27 | C38 | C39 | H30 | 176.7° | 179.7° |
| H28 | C39 | H29 | H30 | 120.0° | 120.0° |
