WB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | C24 | sing | 1.76Å | 1.77Å | |
| S1 | C29 | sing | 1.81Å | 1.79Å | |
| C24 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.47Å | 1.49Å | |
| C22 | O1 | doub | 1.22Å | 1.23Å | |
| C22 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C21 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | N | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C | sing | 1.53Å | 1.50Å | |
| N | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O | doub | 1.22Å | 1.23Å | |
| C15 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C17 | N3 | sing | 1.31Å | 1.38Å | Aromatic |
| N3 | C18 | doub | 1.29Å | 1.29Å | Aromatic |
| S | C18 | sing | 1.71Å | 1.72Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | H25 | sing | 0.97Å | 1.00Å | |
| C10 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 120.4° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.4° |
| C25 | C26 | H8 | 119.8° | 119.8° |
| C26 | C25 | H11 | 119.8° | 120.0° |
| C25 | C24 | S1 | 115.8° | 120.2° |
| C25 | C24 | C23 | 119.2° | 119.6° |
| C24 | C25 | H11 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.2° | 120.3° |
| C27 | C26 | H8 | 119.8° | 119.8° |
| C26 | C27 | H9 | 119.9° | 119.8° |
| C24 | S1 | C29 | 104.7° | 103.0° |
| S1 | C24 | C23 | 124.9° | 120.2° |
| S1 | C29 | H12 | 109.5° | 109.4° |
| S1 | C29 | H13 | 109.5° | 109.5° |
| S1 | C29 | H14 | 109.5° | 109.5° |
| C24 | C23 | C28 | 119.1° | 119.6° |
| C24 | C23 | C22 | 128.6° | 120.2° |
| C27 | C28 | C23 | 120.6° | 120.0° |
| C28 | C27 | H9 | 119.9° | 119.8° |
| C27 | C28 | H10 | 119.7° | 120.0° |
| C28 | C23 | C22 | 112.2° | 120.2° |
| C23 | C28 | H10 | 119.7° | 120.0° |
| C23 | C22 | O1 | 120.5° | 120.0° |
| C23 | C22 | N4 | 117.0° | 120.0° |
| O1 | C22 | N4 | 122.4° | 120.0° |
| C22 | N4 | C21 | 121.8° | 120.0° |
| C22 | N4 | H15 | 119.1° | 120.0° |
| N4 | C21 | C20 | 110.9° | 109.5° |
| C21 | N4 | H15 | 119.1° | 120.0° |
| N4 | C21 | H16 | 109.1° | 109.5° |
| N4 | C21 | H17 | 109.1° | 109.5° |
| C12 | C11 | C8 | 120.7° | 119.7° |
| C11 | C12 | C13 | 120.5° | 121.0° |
| C12 | C11 | H4 | 119.6° | 120.2° |
| C11 | C12 | H29 | 119.7° | 119.5° |
| C11 | C8 | C9 | 122.8° | 121.1° |
| C11 | C8 | C7 | 118.7° | 119.2° |
| C8 | C11 | H4 | 119.6° | 120.1° |
| C12 | C13 | C14 | 120.5° | 121.0° |
| C12 | C13 | H5 | 119.8° | 119.5° |
| C13 | C12 | H29 | 119.7° | 119.5° |
| C21 | C20 | C19 | 111.8° | 109.5° |
| C20 | C21 | H16 | 109.1° | 109.4° |
| C20 | C21 | H17 | 109.1° | 109.5° |
| C21 | C20 | H18 | 108.9° | 109.5° |
| C21 | C20 | H19 | 108.9° | 109.5° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C9 | C8 | C7 | 118.6° | 119.7° |
| C8 | C9 | H28 | 119.6° | 120.0° |
| C9 | C10 | C5 | 121.0° | 120.8° |
| C9 | C10 | H27 | 119.5° | 119.6° |
| C10 | C9 | H28 | 119.5° | 120.0° |
| C8 | C7 | C14 | 118.7° | 119.4° |
| C8 | C7 | C6 | 118.9° | 119.5° |
| C13 | C14 | C7 | 120.8° | 119.6° |
| C14 | C13 | H5 | 119.7° | 119.5° |
| C13 | C14 | H6 | 119.6° | 120.2° |
| C10 | C5 | C6 | 119.5° | 120.5° |
| C10 | C5 | C4 | 120.4° | 119.7° |
| C5 | C10 | H27 | 119.5° | 119.6° |
| C14 | C7 | C6 | 122.4° | 121.1° |
| C7 | C14 | H6 | 119.6° | 120.2° |
| C7 | C6 | C5 | 121.2° | 119.5° |
| C7 | C6 | H30 | 119.4° | 120.3° |
| C20 | C19 | C | 112.4° | 109.5° |
| C19 | C20 | H18 | 108.9° | 109.4° |
| C19 | C20 | H19 | 108.9° | 109.5° |
| C20 | C19 | H20 | 108.7° | 109.5° |
| C20 | C19 | H21 | 108.7° | 109.5° |
| C6 | C5 | C4 | 120.2° | 119.7° |
| C5 | C6 | H30 | 119.4° | 120.3° |
| C5 | C4 | C3 | 130.2° | 126.7° |
| C5 | C4 | N1 | 124.1° | 126.7° |
| C4 | C3 | N | 111.3° | 107.9° |
| C3 | C4 | N1 | 104.4° | 106.5° |
| C4 | C3 | H3 | 124.4° | 126.1° |
| C3 | N | C2 | 104.6° | 109.5° |
| N | C3 | H3 | 124.4° | 126.0° |
| C4 | N1 | C2 | 107.8° | 107.1° |
| C4 | N1 | H25 | 126.1° | 126.5° |
| C19 | C | C1 | 112.1° | 109.5° |
| C | C19 | H20 | 108.7° | 109.4° |
| C | C19 | H21 | 108.7° | 109.5° |
| C19 | C | H22 | 108.9° | 109.5° |
| C19 | C | H23 | 108.8° | 109.5° |
| N | C2 | N1 | 111.9° | 109.0° |
| N | C2 | C1 | 121.4° | 125.5° |
| N1 | C2 | C1 | 126.7° | 125.5° |
| C2 | N1 | H25 | 126.1° | 126.5° |
| C2 | C1 | C | 111.8° | 109.5° |
| C2 | C1 | N2 | 108.2° | 109.4° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C | C1 | N2 | 110.3° | 109.5° |
| C | C1 | H1 | 108.5° | 109.5° |
| C1 | C | H22 | 108.8° | 109.5° |
| C1 | C | H23 | 108.8° | 109.5° |
| C1 | N2 | C15 | 122.7° | 120.0° |
| N2 | C1 | H1 | 109.4° | 109.5° |
| C1 | N2 | H2 | 118.6° | 120.0° |
| N2 | C15 | O | 124.0° | 120.0° |
| N2 | C15 | C16 | 114.7° | 120.0° |
| C15 | N2 | H2 | 118.7° | 120.0° |
| O | C15 | C16 | 121.3° | 120.0° |
| C15 | C16 | C17 | 130.0° | 126.2° |
| C15 | C16 | S | 121.0° | 126.1° |
| C17 | C16 | S | 109.0° | 107.7° |
| C16 | C17 | N3 | 116.6° | 114.2° |
| C16 | C17 | H7 | 121.7° | 122.9° |
| C16 | S | C18 | 89.1° | 90.3° |
| C17 | N3 | C18 | 108.9° | 117.4° |
| N3 | C17 | H7 | 121.7° | 122.9° |
| N3 | C18 | S | 116.4° | 110.4° |
| N3 | C18 | H24 | 121.8° | 124.9° |
| S | C18 | H24 | 121.8° | 124.7° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H14 | 109.4° | 109.4° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H11 | 180.0° | 180.0° |
| C25 | C26 | C27 | H8 | 180.0° | 180.0° |
| C26 | C25 | C24 | S1 | 177.2° | 179.7° |
| C26 | C25 | C24 | C23 | 0.7° | 0.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.0° |
| C25 | C26 | C27 | H9 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C24 | S1 | C23 | 177.7° | 179.7° |
| C25 | C24 | S1 | C29 | 135.9° | 0.3° |
| C25 | C24 | C23 | C28 | 0.8° | 0.0° |
| C25 | C24 | C23 | C22 | 176.9° | 180.0° |
| C24 | C25 | C26 | H8 | 179.6° | 180.0° |
| C26 | C27 | C28 | H9 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.3° | 0.1° |
| C26 | C27 | C28 | H10 | 179.7° | 180.0° |
| C27 | C26 | C25 | H11 | 179.7° | 180.0° |
| S1 | C24 | C23 | C28 | 176.8° | 179.7° |
| S1 | C24 | C23 | C22 | 5.4° | 0.3° |
| S1 | C24 | C25 | H11 | 2.8° | 0.3° |
| C24 | S1 | C29 | H12 | 180.0° | 60.0° |
| C24 | S1 | C29 | H13 | 60.0° | 180.0° |
| C24 | S1 | C29 | H14 | 60.0° | 60.0° |
| C29 | S1 | C24 | C23 | 46.4° | 180.0° |
| S1 | C29 | H12 | H13 | 120.0° | 120.0° |
| S1 | C29 | H12 | H14 | 120.0° | 120.0° |
| S1 | C29 | H13 | H14 | 120.0° | 120.0° |
| C24 | C23 | C28 | C27 | 0.6° | 0.0° |
| C24 | C23 | C28 | C22 | 178.1° | 180.0° |
| C24 | C23 | C22 | O1 | 99.5° | 0.0° |
| C24 | C23 | C22 | N4 | 82.1° | 180.0° |
| C24 | C23 | C28 | H10 | 179.4° | 180.0° |
| C23 | C24 | C25 | H11 | 179.3° | 180.0° |
| C27 | C28 | C23 | H10 | 180.0° | 179.9° |
| C27 | C28 | C23 | C22 | 177.5° | 179.9° |
| C28 | C27 | C26 | H8 | 179.8° | 180.0° |
| C28 | C23 | C22 | O1 | 78.3° | 180.0° |
| C28 | C23 | C22 | N4 | 100.0° | 0.0° |
| C23 | C28 | C27 | H9 | 179.7° | 180.0° |
| C23 | C22 | O1 | N4 | 178.3° | 180.0° |
| C23 | C22 | N4 | C21 | 173.7° | 180.0° |
| C22 | C23 | C28 | H10 | 2.5° | 0.0° |
| C23 | C22 | N4 | H15 | 6.2° | 0.1° |
| O1 | C22 | N4 | C21 | 7.9° | 0.0° |
| O1 | C22 | N4 | H15 | 172.1° | 180.0° |
| C22 | N4 | C21 | H15 | 180.0° | 179.9° |
| C22 | N4 | C21 | C20 | 165.1° | 180.0° |
| C22 | N4 | C21 | H16 | 44.9° | 60.0° |
| C22 | N4 | C21 | H17 | 74.7° | 60.0° |
| N4 | C21 | C20 | H16 | 120.2° | 120.0° |
| N4 | C21 | C20 | H17 | 120.2° | 120.0° |
| N4 | C21 | C20 | C19 | 158.7° | 180.0° |
| N4 | C21 | H16 | H17 | 119.4° | 120.0° |
| N4 | C21 | C20 | H18 | 38.4° | 60.0° |
| N4 | C21 | C20 | H19 | 80.9° | 60.0° |
| C12 | C11 | C8 | H4 | 180.0° | 179.8° |
| C11 | C12 | C13 | H29 | 180.0° | 179.9° |
| C12 | C11 | C8 | C9 | 178.7° | 180.0° |
| C12 | C11 | C8 | C7 | 0.4° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C8 | C9 | C7 | 179.1° | 179.9° |
| C11 | C8 | C9 | C10 | 178.7° | 179.9° |
| C11 | C8 | C7 | C14 | 0.2° | 0.1° |
| C11 | C8 | C7 | C6 | 179.4° | 180.0° |
| C11 | C8 | C9 | H28 | 1.3° | 0.0° |
| C8 | C11 | C12 | H29 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C7 | 0.2° | 0.1° |
| C13 | C12 | C11 | H4 | 179.7° | 179.7° |
| C12 | C13 | C14 | H6 | 179.8° | 180.0° |
| C21 | C20 | C19 | H18 | 120.3° | 120.0° |
| C21 | C20 | C19 | H19 | 120.3° | 120.0° |
| C21 | C20 | C19 | C | 170.4° | 180.0° |
| C20 | C21 | N4 | H15 | 14.9° | 0.0° |
| C20 | C21 | H16 | H17 | 119.3° | 120.0° |
| C21 | C20 | H18 | H19 | 118.9° | 120.0° |
| C21 | C20 | C19 | H20 | 69.2° | 60.0° |
| C21 | C20 | C19 | H21 | 49.9° | 60.0° |
| C8 | C9 | C10 | H28 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.7° | 0.0° |
| C9 | C8 | C7 | C14 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C11 | H4 | 1.3° | 0.2° |
| C8 | C9 | C10 | H27 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C10 | C5 | H27 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.3° | 0.0° |
| C9 | C10 | C5 | C4 | 180.0° | 180.0° |
| C8 | C7 | C14 | C13 | 0.1° | 0.1° |
| C8 | C7 | C14 | C6 | 179.1° | 179.9° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | C11 | H4 | 179.6° | 179.7° |
| C8 | C7 | C14 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H28 | 179.6° | 179.9° |
| C8 | C7 | C6 | H30 | 179.4° | 179.9° |
| C13 | C14 | C7 | H6 | 180.0° | 179.9° |
| C13 | C14 | C7 | C6 | 179.0° | 180.0° |
| C14 | C13 | C12 | H29 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.4° | 0.0° |
| C10 | C5 | C6 | C4 | 179.8° | 180.0° |
| C10 | C5 | C4 | C3 | 19.6° | 179.9° |
| C10 | C5 | C4 | N1 | 176.0° | 0.0° |
| C5 | C10 | C9 | H28 | 179.4° | 179.9° |
| C10 | C5 | C6 | H30 | 179.6° | 180.0° |
| C14 | C7 | C6 | C5 | 178.5° | 180.0° |
| C7 | C14 | C13 | H5 | 179.8° | 180.0° |
| C14 | C7 | C6 | H30 | 1.5° | 0.0° |
| C7 | C6 | C5 | H30 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.4° | 180.0° |
| C6 | C7 | C14 | H6 | 0.9° | 0.0° |
| C20 | C19 | C | H20 | 120.4° | 120.0° |
| C20 | C19 | C | H21 | 120.4° | 120.0° |
| C20 | C19 | C | C1 | 170.7° | 180.0° |
| C19 | C20 | C21 | H16 | 81.1° | 60.1° |
| C19 | C20 | C21 | H17 | 38.5° | 60.0° |
| C19 | C20 | H18 | H19 | 119.0° | 120.0° |
| C20 | C19 | H20 | H21 | 118.7° | 120.0° |
| C20 | C19 | C | H22 | 50.3° | 60.0° |
| C20 | C19 | C | H23 | 69.0° | 60.0° |
| C6 | C5 | C4 | C3 | 160.6° | 0.0° |
| C6 | C5 | C4 | N1 | 3.7° | 180.0° |
| C6 | C5 | C10 | H27 | 179.8° | 180.0° |
| C5 | C4 | C3 | N1 | 166.7° | 180.0° |
| C5 | C4 | C3 | N | 167.0° | 180.0° |
| C5 | C4 | N1 | C2 | 168.2° | 180.0° |
| C5 | C4 | C3 | H3 | 13.0° | 0.3° |
| C5 | C4 | N1 | H25 | 11.8° | 0.0° |
| C4 | C5 | C10 | H27 | 0.0° | 0.1° |
| C4 | C5 | C6 | H30 | 0.6° | 0.0° |
| C4 | C3 | N | H3 | 180.0° | 179.7° |
| C4 | C3 | N | C2 | 0.0° | 0.1° |
| C3 | C4 | N1 | C2 | 0.5° | 0.0° |
| C3 | C4 | N1 | H25 | 179.5° | 180.0° |
| N | C3 | C4 | N1 | 0.3° | 0.0° |
| C3 | N | C2 | N1 | 0.3° | 0.1° |
| C3 | N | C2 | C1 | 177.6° | 180.0° |
| C4 | N1 | C2 | N | 0.5° | 0.0° |
| C4 | N1 | C2 | H25 | 180.0° | 180.0° |
| C4 | N1 | C2 | C1 | 177.3° | 180.0° |
| N1 | C4 | C3 | H3 | 179.7° | 179.7° |
| C19 | C | C1 | C2 | 78.8° | 175.0° |
| C19 | C | C1 | H22 | 120.4° | 120.0° |
| C19 | C | C1 | H23 | 120.4° | 120.0° |
| C19 | C | C1 | N2 | 160.9° | 65.0° |
| C19 | C | C1 | H1 | 41.1° | 55.0° |
| C | C19 | C20 | H18 | 50.0° | 60.0° |
| C | C19 | C20 | H19 | 69.3° | 60.0° |
| C | C19 | H20 | H21 | 118.7° | 120.0° |
| C19 | C | H22 | H23 | 118.8° | 120.0° |
| N | C2 | N1 | C1 | 177.8° | 179.9° |
| N | C2 | C1 | C | 102.4° | 54.9° |
| N | C2 | C1 | N2 | 136.0° | 174.9° |
| N | C2 | C1 | H1 | 17.3° | 65.1° |
| C2 | N | C3 | H3 | 180.0° | 179.8° |
| N | C2 | N1 | H25 | 179.4° | 180.0° |
| N1 | C2 | C1 | C | 79.9° | 125.0° |
| N1 | C2 | C1 | N2 | 41.6° | 5.0° |
| N1 | C2 | C1 | H1 | 160.3° | 115.0° |
| C2 | C1 | C | N2 | 120.3° | 120.0° |
| C2 | C1 | C | H1 | 119.9° | 120.0° |
| C2 | C1 | N2 | H1 | 118.3° | 120.0° |
| C2 | C1 | N2 | C15 | 107.4° | 60.0° |
| C2 | C1 | N2 | H2 | 72.6° | 120.0° |
| C2 | C1 | C | H22 | 41.6° | 65.0° |
| C2 | C1 | C | H23 | 160.8° | 55.0° |
| C1 | C2 | N1 | H25 | 2.7° | 0.1° |
| C | C1 | N2 | H1 | 119.2° | 120.0° |
| C | C1 | N2 | C15 | 130.1° | 60.0° |
| C | C1 | N2 | H2 | 49.9° | 120.0° |
| C1 | C | C19 | H20 | 68.9° | 60.0° |
| C1 | C | C19 | H21 | 50.2° | 60.0° |
| C1 | C | H22 | H23 | 118.8° | 120.0° |
| C1 | N2 | C15 | H2 | 180.0° | 180.0° |
| C1 | N2 | C15 | O | 12.9° | 0.0° |
| C1 | N2 | C15 | C16 | 166.5° | 180.0° |
| N2 | C1 | C | H22 | 78.7° | 55.0° |
| N2 | C1 | C | H23 | 40.5° | 175.0° |
| N2 | C15 | O | C16 | 179.4° | 180.0° |
| N2 | C15 | C16 | C17 | 0.1° | 180.0° |
| N2 | C15 | C16 | S | 179.7° | 0.3° |
| C15 | N2 | C1 | H1 | 10.9° | 180.0° |
| O | C15 | C16 | C17 | 179.4° | 0.0° |
| O | C15 | C16 | S | 0.3° | 179.7° |
| O | C15 | N2 | H2 | 167.1° | 180.0° |
| C15 | C16 | C17 | S | 179.7° | 179.8° |
| C15 | C16 | C17 | N3 | 179.6° | 180.0° |
| C15 | C16 | S | C18 | 179.6° | 180.0° |
| C16 | C15 | N2 | H2 | 13.5° | 0.0° |
| C15 | C16 | C17 | H7 | 0.4° | 0.0° |
| C16 | C17 | N3 | H7 | 180.0° | 180.0° |
| C16 | C17 | N3 | C18 | 0.0° | 0.0° |
| C17 | C16 | S | C18 | 0.1° | 0.2° |
| S | C16 | C17 | N3 | 0.1° | 0.2° |
| C16 | S | C18 | N3 | 0.1° | 0.2° |
| S | C16 | C17 | H7 | 179.9° | 179.8° |
| C16 | S | C18 | H24 | 179.9° | 179.9° |
| C17 | N3 | C18 | S | 0.0° | 0.2° |
| C17 | N3 | C18 | H24 | 179.9° | 179.9° |
| N3 | C18 | S | H24 | 180.0° | 179.7° |
| C18 | N3 | C17 | H7 | 180.0° | 179.9° |
| H1 | C1 | N2 | H2 | 169.1° | 0.0° |
| H1 | C1 | C | H22 | 161.5° | 175.0° |
| H1 | C1 | C | H23 | 79.3° | 65.0° |
| H4 | C11 | C12 | H29 | 0.3° | 0.2° |
| H5 | C13 | C14 | H6 | 0.2° | 0.1° |
| H5 | C13 | C12 | H29 | 0.1° | 0.1° |
| H8 | C26 | C27 | H9 | 0.2° | 0.0° |
| H8 | C26 | C25 | H11 | 0.4° | 0.0° |
| H9 | C27 | C28 | H10 | 0.3° | 0.1° |
| H12 | C29 | H13 | H14 | 119.9° | 120.0° |
| H15 | N4 | C21 | H16 | 135.1° | 119.9° |
| H15 | N4 | C21 | H17 | 105.3° | 120.1° |
| H16 | C21 | C20 | H18 | 158.6° | 180.0° |
| H16 | C21 | C20 | H19 | 39.3° | 60.0° |
| H17 | C21 | C20 | H18 | 81.9° | 60.0° |
| H17 | C21 | C20 | H19 | 158.8° | 180.0° |
| H18 | C20 | C19 | H20 | 170.5° | 180.0° |
| H18 | C20 | C19 | H21 | 70.4° | 60.0° |
| H19 | C20 | C19 | H20 | 51.1° | 60.0° |
| H19 | C20 | C19 | H21 | 170.3° | 180.0° |
| H20 | C19 | C | H22 | 170.7° | 60.0° |
| H20 | C19 | C | H23 | 51.5° | 180.0° |
| H21 | C19 | C | H22 | 70.2° | NaN° |
| H21 | C19 | C | H23 | 170.6° | 60.0° |
| H27 | C10 | C9 | H28 | 0.6° | 0.0° |
