J92
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | O30 | sing | 1.45Å | 1.45Å | |
| O30 | C28 | sing | 1.34Å | 1.47Å | |
| C28 | O29 | doub | 1.21Å | 1.23Å | |
| C28 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | N23 | sing | 1.47Å | 1.46Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| N23 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | C11 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.72Å | |
| S14 | C15 | sing | 1.81Å | 1.78Å | |
| N1 | S4 | sing | 1.66Å | 1.64Å | |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C15 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C7 | S4 | sing | 1.76Å | 1.64Å | |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| S4 | O6 | doub | 1.42Å | 1.42Å | |
| S4 | O5 | doub | 1.42Å | 1.45Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.79Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C31 | H1 | sing | 1.09Å | 1.10Å | |
| C31 | H2 | sing | 1.09Å | 1.10Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| N23 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O30 | C28 | 120.6° | 116.9° |
| O30 | C31 | H1 | 109.5° | 109.4° |
| O30 | C31 | H2 | 109.5° | 109.5° |
| O30 | C31 | H3 | 109.5° | 109.5° |
| O30 | C28 | O29 | 119.4° | 120.0° |
| O30 | C28 | C27 | 121.5° | 120.0° |
| O29 | C28 | C27 | 119.1° | 120.0° |
| C28 | C27 | C26 | 112.5° | 109.5° |
| C28 | C27 | H4 | 108.7° | 109.5° |
| C28 | C27 | H5 | 108.8° | 109.5° |
| C27 | C26 | C25 | 110.0° | 109.5° |
| C26 | C27 | H4 | 108.7° | 109.5° |
| C26 | C27 | H5 | 108.7° | 109.5° |
| C27 | C26 | H6 | 109.3° | 109.5° |
| C27 | C26 | H7 | 109.3° | 109.5° |
| C26 | C25 | N23 | 114.7° | 109.4° |
| C25 | C26 | H6 | 109.4° | 109.4° |
| C25 | C26 | H7 | 109.4° | 109.5° |
| C26 | C25 | H8 | 108.1° | 109.4° |
| C26 | C25 | H9 | 108.1° | 109.4° |
| C25 | N23 | C21 | 122.7° | 120.0° |
| N23 | C25 | H8 | 108.2° | 109.5° |
| N23 | C25 | H9 | 108.2° | 109.4° |
| C25 | N23 | H10 | 118.7° | 120.0° |
| O22 | C21 | N23 | 123.8° | 120.0° |
| O22 | C21 | C11 | 118.3° | 120.0° |
| N23 | C21 | C11 | 117.9° | 120.0° |
| C21 | N23 | H10 | 118.6° | 120.0° |
| C21 | C11 | C12 | 118.1° | 120.2° |
| C21 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | C10 | 122.0° | 119.6° |
| C11 | C12 | C7 | 121.0° | 119.9° |
| C11 | C12 | H11 | 119.5° | 120.1° |
| C11 | C10 | S14 | 124.1° | 120.2° |
| C11 | C10 | C9 | 116.9° | 119.6° |
| C12 | C7 | S4 | 123.7° | 119.8° |
| C12 | C7 | C8 | 115.4° | 120.3° |
| C7 | C12 | H11 | 119.5° | 120.0° |
| C10 | S14 | C15 | 111.6° | 103.0° |
| S14 | C10 | C9 | 119.0° | 120.2° |
| S14 | C15 | C20 | 110.8° | 109.5° |
| S14 | C15 | C16 | 111.0° | 109.5° |
| S14 | C15 | H15 | 106.3° | 109.5° |
| N1 | S4 | C7 | 112.1° | 107.2° |
| N1 | S4 | O6 | 104.8° | 106.4° |
| N1 | S4 | O5 | 104.8° | 106.4° |
| S4 | N1 | H12 | 109.5° | 120.0° |
| S4 | N1 | H13 | 109.5° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H14 | 119.8° | 120.0° |
| C19 | C20 | C15 | 112.2° | 109.5° |
| C20 | C19 | C18 | 111.3° | 109.5° |
| C19 | C20 | H16 | 108.8° | 109.5° |
| C19 | C20 | H17 | 108.8° | 109.5° |
| C20 | C19 | H18 | 109.0° | 109.5° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C20 | C15 | C16 | 110.9° | 109.5° |
| C20 | C15 | H15 | 108.9° | 109.5° |
| C15 | C20 | H16 | 108.8° | 109.5° |
| C15 | C20 | H17 | 108.8° | 109.4° |
| C19 | C18 | C17 | 111.0° | 109.4° |
| C18 | C19 | H18 | 109.0° | 109.5° |
| C18 | C19 | H19 | 109.0° | 109.4° |
| C19 | C18 | H20 | 109.1° | 109.5° |
| C19 | C18 | H21 | 109.1° | 109.5° |
| C15 | C16 | C17 | 109.9° | 109.5° |
| C16 | C15 | H15 | 108.8° | 109.4° |
| C15 | C16 | H24 | 109.3° | 109.5° |
| C15 | C16 | H25 | 109.4° | 109.5° |
| C16 | C17 | C18 | 113.2° | 109.4° |
| C16 | C17 | H22 | 108.5° | 109.5° |
| C16 | C17 | H23 | 108.5° | 109.5° |
| C17 | C16 | H24 | 109.4° | 109.4° |
| C17 | C16 | H25 | 109.3° | 109.5° |
| S4 | C7 | C8 | 120.7° | 119.9° |
| C7 | S4 | O6 | 109.2° | 106.4° |
| C7 | S4 | O5 | 115.3° | 106.4° |
| C7 | C8 | C9 | 124.3° | 120.4° |
| C7 | C8 | CL1 | 117.6° | 119.8° |
| O6 | S4 | O5 | 110.2° | 123.1° |
| C9 | C8 | CL1 | 118.1° | 119.8° |
| C8 | C9 | H14 | 119.8° | 120.0° |
| C17 | C18 | H20 | 109.1° | 109.4° |
| C17 | C18 | H21 | 109.1° | 109.5° |
| C18 | C17 | H22 | 108.5° | 109.5° |
| C18 | C17 | H23 | 108.5° | 109.5° |
| H1 | C31 | H2 | 109.5° | 109.5° |
| H1 | C31 | H3 | 109.5° | 109.5° |
| H2 | C31 | H3 | 109.4° | 109.5° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.5° | 109.5° |
| H12 | N1 | H13 | 109.5° | 120.0° |
| H16 | C20 | H17 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H22 | C17 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | O30 | C28 | O29 | 1.2° | 0.0° |
| C31 | O30 | C28 | C27 | 178.7° | 179.7° |
| O30 | C31 | H1 | H2 | 120.0° | 120.0° |
| O30 | C31 | H1 | H3 | 120.0° | 120.0° |
| O30 | C31 | H2 | H3 | 120.0° | 120.0° |
| O30 | C28 | O29 | C27 | 179.9° | 179.7° |
| O30 | C28 | C27 | C26 | 179.2° | 179.7° |
| C28 | O30 | C31 | H1 | 180.0° | 60.1° |
| C28 | O30 | C31 | H2 | 60.0° | 60.0° |
| C28 | O30 | C31 | H3 | 60.0° | 180.0° |
| O30 | C28 | C27 | H4 | 60.3° | 60.2° |
| O30 | C28 | C27 | H5 | 58.8° | 59.8° |
| O29 | C28 | C27 | C26 | 0.9° | 0.0° |
| O29 | C28 | C27 | H4 | 119.6° | 120.0° |
| O29 | C28 | C27 | H5 | 121.3° | 120.0° |
| C28 | C27 | C26 | H4 | 120.4° | 120.0° |
| C28 | C27 | C26 | H5 | 120.5° | 120.0° |
| C28 | C27 | C26 | C25 | 138.5° | 180.0° |
| C28 | C27 | H4 | H5 | 118.6° | 120.0° |
| C28 | C27 | C26 | H6 | 101.4° | 60.0° |
| C28 | C27 | C26 | H7 | 18.4° | 60.0° |
| C27 | C26 | C25 | H6 | 120.1° | 120.0° |
| C27 | C26 | C25 | H7 | 120.1° | 120.0° |
| C27 | C26 | C25 | N23 | 168.2° | 180.0° |
| C26 | C27 | H4 | H5 | 118.6° | 120.0° |
| C27 | C26 | H6 | H7 | 119.8° | 120.0° |
| C27 | C26 | C25 | H8 | 71.0° | 60.0° |
| C27 | C26 | C25 | H9 | 47.4° | 60.1° |
| C26 | C25 | N23 | H8 | 120.8° | 120.0° |
| C26 | C25 | N23 | H9 | 120.8° | 119.9° |
| C26 | C25 | N23 | C21 | 92.2° | 180.0° |
| C25 | C26 | C27 | H4 | 18.1° | 60.0° |
| C25 | C26 | C27 | H5 | 101.0° | 60.0° |
| C25 | C26 | H6 | H7 | 119.8° | 120.0° |
| C26 | C25 | H8 | H9 | 117.6° | 120.0° |
| C26 | C25 | N23 | H10 | 87.8° | 0.0° |
| C25 | N23 | C21 | O22 | 4.7° | 0.0° |
| C25 | N23 | C21 | H10 | 180.0° | 180.0° |
| C25 | N23 | C21 | C11 | 173.1° | 180.0° |
| N23 | C25 | C26 | H6 | 48.1° | 60.0° |
| N23 | C25 | C26 | H7 | 71.7° | 60.0° |
| N23 | C25 | H8 | H9 | 117.6° | 120.0° |
| O22 | C21 | N23 | C11 | 177.8° | 180.0° |
| O22 | C21 | C11 | C12 | 112.0° | 180.0° |
| O22 | C21 | C11 | C10 | 68.9° | 0.2° |
| O22 | C21 | N23 | H10 | 175.3° | 180.0° |
| N23 | C21 | C11 | C12 | 65.9° | 0.1° |
| N23 | C21 | C11 | C10 | 113.1° | 179.7° |
| C21 | N23 | C25 | H8 | 28.6° | 60.1° |
| C21 | N23 | C25 | H9 | 147.1° | 60.0° |
| C21 | C11 | C12 | C10 | 179.0° | 179.8° |
| C21 | C11 | C12 | C7 | 179.8° | 180.0° |
| C21 | C11 | C10 | S14 | 1.4° | 0.1° |
| C21 | C11 | C10 | C9 | 179.9° | 180.0° |
| C11 | C21 | N23 | H10 | 6.9° | 0.0° |
| C21 | C11 | C12 | H11 | 0.2° | 0.0° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | S14 | 179.6° | 179.8° |
| C12 | C11 | C10 | C9 | 1.1° | 0.2° |
| C11 | C12 | C7 | S4 | 175.6° | 180.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.1° |
| C10 | C11 | C12 | C7 | 1.2° | 0.2° |
| C11 | C10 | S14 | C9 | 178.5° | 179.9° |
| C11 | C10 | S14 | C15 | 115.4° | 174.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.1° |
| C10 | C11 | C12 | H11 | 178.8° | 179.8° |
| C11 | C10 | C9 | H14 | 179.5° | 180.0° |
| C12 | C7 | S4 | N1 | 3.8° | 115.0° |
| C12 | C7 | S4 | C8 | 175.2° | 180.0° |
| C12 | C7 | S4 | O6 | 111.9° | 1.5° |
| C12 | C7 | S4 | O5 | 123.5° | 131.4° |
| C12 | C7 | C8 | C9 | 1.8° | 0.3° |
| C12 | C7 | C8 | CL1 | 179.2° | 179.9° |
| C10 | S14 | C15 | C20 | 71.6° | 169.5° |
| C10 | S14 | C15 | C16 | 164.7° | 70.4° |
| S14 | C10 | C9 | C8 | 178.1° | 180.0° |
| S14 | C10 | C9 | H14 | 1.9° | 0.0° |
| C10 | S14 | C15 | H15 | 46.5° | 49.5° |
| C15 | S14 | C10 | C9 | 66.1° | 6.0° |
| S14 | C15 | C20 | C19 | 140.2° | 180.0° |
| S14 | C15 | C20 | C16 | 123.8° | 120.0° |
| S14 | C15 | C20 | H15 | 116.6° | 120.0° |
| S14 | C15 | C16 | H15 | 116.6° | 120.0° |
| S14 | C15 | C16 | C17 | 174.5° | 180.0° |
| S14 | C15 | C20 | H16 | 19.8° | 60.0° |
| S14 | C15 | C20 | H17 | 99.4° | 60.0° |
| S14 | C15 | C16 | H24 | 65.4° | 60.0° |
| S14 | C15 | C16 | H25 | 54.5° | 60.0° |
| N1 | S4 | C7 | O6 | 115.6° | 113.5° |
| N1 | S4 | C7 | O5 | 119.7° | 113.6° |
| N1 | S4 | C7 | C8 | 178.9° | 65.0° |
| N1 | S4 | O6 | O5 | 112.2° | 123.0° |
| S4 | N1 | H12 | H13 | 120.0° | 179.9° |
| C10 | C9 | C8 | C7 | 2.0° | 0.3° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | CL1 | 179.0° | 179.9° |
| C19 | C20 | C15 | H16 | 120.4° | 120.0° |
| C19 | C20 | C15 | H17 | 120.4° | 120.0° |
| C20 | C19 | C18 | H18 | 120.3° | 120.0° |
| C20 | C19 | C18 | H19 | 120.3° | 120.0° |
| C19 | C20 | C15 | C16 | 16.5° | 60.0° |
| C20 | C19 | C18 | C17 | 60.8° | 60.0° |
| C19 | C20 | C15 | H15 | 103.2° | 60.0° |
| C19 | C20 | H16 | H17 | 118.8° | 120.0° |
| C20 | C19 | H18 | H19 | 119.1° | 120.0° |
| C20 | C19 | C18 | H20 | 59.4° | 180.0° |
| C20 | C19 | C18 | H21 | 178.9° | 60.0° |
| C15 | C20 | C19 | C18 | 43.5° | 60.0° |
| C20 | C15 | C16 | H15 | 119.7° | 120.0° |
| C20 | C15 | C16 | C17 | 61.8° | 60.0° |
| C15 | C20 | H16 | H17 | 118.7° | 119.9° |
| C15 | C20 | C19 | H18 | 163.8° | 60.0° |
| C15 | C20 | C19 | H19 | 76.8° | 180.0° |
| C20 | C15 | C16 | H24 | 58.3° | 60.0° |
| C20 | C15 | C16 | H25 | 178.1° | 180.0° |
| C19 | C18 | C17 | C16 | 14.7° | 60.0° |
| C19 | C18 | C17 | H20 | 120.2° | 119.9° |
| C19 | C18 | C17 | H21 | 120.2° | 120.0° |
| C18 | C19 | C20 | H16 | 163.9° | 180.0° |
| C18 | C19 | C20 | H17 | 76.9° | 60.0° |
| C18 | C19 | H18 | H19 | 119.1° | 120.0° |
| C19 | C18 | H20 | H21 | 119.3° | 120.1° |
| C19 | C18 | C17 | H22 | 105.8° | 60.0° |
| C19 | C18 | C17 | H23 | 135.2° | 180.0° |
| C15 | C16 | C17 | H24 | 120.1° | 120.0° |
| C15 | C16 | C17 | H25 | 120.1° | 120.0° |
| C15 | C16 | C17 | C18 | 44.8° | 60.0° |
| C16 | C15 | C20 | H16 | 103.9° | 180.0° |
| C16 | C15 | C20 | H17 | 136.9° | 60.1° |
| C15 | C16 | C17 | H22 | 165.4° | 60.0° |
| C15 | C16 | C17 | H23 | 75.7° | 180.0° |
| C15 | C16 | H24 | H25 | 119.8° | 120.0° |
| C16 | C17 | C18 | H22 | 120.5° | 120.0° |
| C16 | C17 | C18 | H23 | 120.6° | 120.0° |
| C17 | C16 | C15 | H15 | 57.9° | 60.0° |
| C16 | C17 | C18 | H20 | 105.6° | 180.0° |
| C16 | C17 | C18 | H21 | 134.9° | 60.0° |
| C16 | C17 | H22 | H23 | 118.3° | 120.0° |
| C17 | C16 | H24 | H25 | 119.8° | 120.0° |
| C7 | S4 | O6 | O5 | 127.6° | 122.9° |
| S4 | C7 | C8 | C9 | 177.4° | 179.7° |
| S4 | C7 | C8 | CL1 | 3.6° | 0.0° |
| S4 | C7 | C12 | H11 | 4.4° | 0.0° |
| C7 | S4 | N1 | H12 | 180.0° | 0.0° |
| C7 | S4 | N1 | H13 | 60.0° | 180.0° |
| C8 | C7 | S4 | O6 | 63.3° | 178.6° |
| C8 | C7 | S4 | O5 | 61.3° | 48.6° |
| C7 | C8 | C9 | CL1 | 179.0° | 179.7° |
| C8 | C7 | C12 | H11 | 179.8° | 180.0° |
| C7 | C8 | C9 | H14 | 178.0° | 179.7° |
| O6 | S4 | N1 | H12 | 61.8° | 113.6° |
| O6 | S4 | N1 | H13 | 58.3° | 66.5° |
| O5 | S4 | N1 | H12 | 54.3° | 113.5° |
| O5 | S4 | N1 | H13 | 174.3° | 66.5° |
| CL1 | C8 | C9 | H14 | 1.0° | 0.0° |
| C17 | C18 | C19 | H18 | 178.9° | 59.9° |
| C17 | C18 | C19 | H19 | 59.4° | 180.0° |
| C17 | C18 | H20 | H21 | 119.3° | 120.0° |
| C18 | C17 | H22 | H23 | 118.3° | 120.0° |
| C18 | C17 | C16 | H24 | 75.3° | 60.0° |
| C18 | C17 | C16 | H25 | 164.9° | 180.0° |
| H1 | C31 | H2 | H3 | 120.0° | 120.0° |
| H4 | C27 | C26 | H6 | 138.1° | 179.9° |
| H4 | C27 | C26 | H7 | 102.0° | 60.0° |
| H5 | C27 | C26 | H6 | 19.0° | 59.9° |
| H5 | C27 | C26 | H7 | 138.9° | 180.0° |
| H6 | C26 | C25 | H8 | 168.9° | 180.0° |
| H6 | C26 | C25 | H9 | 72.6° | 59.9° |
| H7 | C26 | C25 | H8 | 49.0° | 60.0° |
| H7 | C26 | C25 | H9 | 167.5° | 180.0° |
| H8 | C25 | N23 | H10 | 151.4° | 119.9° |
| H9 | C25 | N23 | H10 | 33.0° | 120.0° |
| H15 | C15 | C20 | H16 | 136.4° | 60.0° |
| H15 | C15 | C20 | H17 | 17.2° | 180.0° |
| H15 | C15 | C16 | H24 | 178.0° | 180.0° |
| H15 | C15 | C16 | H25 | 62.2° | 60.0° |
| H16 | C20 | C19 | H18 | 75.8° | 60.0° |
| H16 | C20 | C19 | H19 | 43.6° | 60.0° |
| H17 | C20 | C19 | H18 | 43.3° | 180.0° |
| H17 | C20 | C19 | H19 | 162.8° | 60.0° |
| H18 | C19 | C18 | H20 | 60.9° | 60.0° |
| H18 | C19 | C18 | H21 | 58.6° | 180.0° |
| H19 | C19 | C18 | H20 | 179.7° | 60.0° |
| H19 | C19 | C18 | H21 | 60.8° | 60.0° |
| H20 | C18 | C17 | H22 | 133.9° | 60.0° |
| H20 | C18 | C17 | H23 | 15.0° | 60.1° |
| H21 | C18 | C17 | H22 | 14.4° | 180.0° |
| H21 | C18 | C17 | H23 | 104.6° | 60.0° |
| H22 | C17 | C16 | H24 | 45.3° | 180.0° |
| H22 | C17 | C16 | H25 | 74.6° | 60.0° |
| H23 | C17 | C16 | H24 | 164.2° | 60.0° |
| H23 | C17 | C16 | H25 | 44.3° | 60.0° |
