A1JFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| O23 | C15 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.33Å | |
| C11 | C13 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.42Å | Aromatic |
| C9 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C24 | sing | 1.47Å | 1.45Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| CL7 | C6 | sing | 1.74Å | 1.74Å | |
| C2 | N10 | sing | 1.35Å | 1.43Å | |
| C2 | C3 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N10 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| C24 | C31 | doub | 1.41Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.38Å | |
| C28 | O27 | sing | 1.43Å | 1.43Å | |
| C18 | S19 | sing | 1.81Å | 1.77Å | |
| O20 | S19 | doub | 1.42Å | 1.44Å | |
| N21 | S19 | sing | 1.66Å | 1.57Å | |
| S19 | O22 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| N21 | H16 | sing | 0.97Å | 1.00Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C13 | 128.1° | 125.1° |
| C12 | C11 | N10 | 123.1° | 125.0° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.4° |
| C11 | C12 | H7 | 109.5° | 109.4° |
| O23 | C15 | C14 | 122.0° | 120.0° |
| O23 | C15 | N16 | 122.9° | 120.0° |
| C15 | C14 | C13 | 115.4° | 109.5° |
| C14 | C15 | N16 | 115.1° | 120.0° |
| C15 | C14 | H8 | 108.0° | 109.5° |
| C15 | C14 | H9 | 108.0° | 109.4° |
| C14 | C13 | C11 | 126.2° | 126.4° |
| C14 | C13 | C24 | 125.3° | 126.4° |
| C13 | C14 | H8 | 108.0° | 109.5° |
| C13 | C14 | H9 | 108.0° | 109.4° |
| C9 | C8 | C6 | 119.3° | 120.1° |
| C8 | C9 | C3 | 120.7° | 119.9° |
| C9 | C8 | H3 | 120.4° | 119.9° |
| C8 | C9 | H4 | 119.6° | 120.0° |
| C8 | C6 | CL7 | 119.0° | 119.8° |
| C8 | C6 | C5 | 121.4° | 120.3° |
| C6 | C8 | H3 | 120.3° | 119.9° |
| C15 | N16 | C17 | 124.2° | 120.0° |
| C15 | N16 | H10 | 117.9° | 120.0° |
| C13 | C11 | N10 | 108.6° | 109.9° |
| C11 | C13 | C24 | 108.1° | 107.2° |
| C11 | N10 | C2 | 128.4° | 125.2° |
| C11 | N10 | C31 | 108.0° | 109.7° |
| C9 | C3 | C2 | 116.6° | 120.1° |
| C9 | C3 | C4 | 119.0° | 119.7° |
| C3 | C9 | H4 | 119.7° | 120.1° |
| C13 | C24 | C31 | 107.4° | 106.1° |
| C13 | C24 | C25 | 133.5° | 133.9° |
| O1 | C2 | N10 | 121.2° | 120.0° |
| O1 | C2 | C3 | 121.6° | 120.0° |
| CL7 | C6 | C5 | 119.3° | 119.9° |
| N10 | C2 | C3 | 117.1° | 120.0° |
| C2 | N10 | C31 | 122.9° | 125.1° |
| C2 | C3 | C4 | 123.9° | 120.1° |
| C6 | C5 | C4 | 119.1° | 120.1° |
| C6 | C5 | H2 | 120.5° | 120.0° |
| N10 | C31 | C24 | 107.8° | 107.1° |
| N10 | C31 | C30 | 130.7° | 133.3° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| N16 | C17 | C18 | 106.8° | 109.4° |
| C17 | N16 | H10 | 117.9° | 120.0° |
| N16 | C17 | H11 | 110.1° | 109.4° |
| N16 | C17 | H12 | 110.1° | 109.5° |
| C31 | C24 | C25 | 119.1° | 120.0° |
| C24 | C31 | C30 | 121.5° | 119.6° |
| C24 | C25 | C26 | 119.3° | 119.6° |
| C24 | C25 | H17 | 120.4° | 120.2° |
| C31 | C30 | C29 | 118.8° | 120.0° |
| C31 | C30 | H22 | 120.6° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.1° |
| C4 | C5 | H2 | 120.4° | 119.9° |
| C17 | C18 | S19 | 114.3° | 109.5° |
| C18 | C17 | H11 | 110.1° | 109.5° |
| C18 | C17 | H12 | 110.1° | 109.5° |
| C17 | C18 | H13 | 108.3° | 109.5° |
| C17 | C18 | H14 | 108.3° | 109.5° |
| C25 | C26 | C29 | 120.9° | 120.2° |
| C25 | C26 | O27 | 125.4° | 119.9° |
| C26 | C25 | H17 | 120.4° | 120.2° |
| C30 | C29 | C26 | 120.4° | 120.6° |
| C30 | C29 | H21 | 119.8° | 119.7° |
| C29 | C30 | H22 | 120.6° | 120.0° |
| C29 | C26 | O27 | 113.7° | 119.9° |
| C26 | C29 | H21 | 119.8° | 119.7° |
| C26 | O27 | C28 | 118.4° | 117.0° |
| O27 | C28 | H18 | 109.5° | 109.5° |
| O27 | C28 | H19 | 109.5° | 109.5° |
| O27 | C28 | H20 | 109.5° | 109.5° |
| C18 | S19 | O20 | 108.1° | 110.6° |
| C18 | S19 | N21 | 107.3° | 104.4° |
| C18 | S19 | O22 | 108.5° | 110.5° |
| S19 | C18 | H13 | 108.3° | 109.4° |
| S19 | C18 | H14 | 108.3° | 109.4° |
| O20 | S19 | N21 | 106.9° | 104.3° |
| O20 | S19 | O22 | 118.1° | 121.1° |
| N21 | S19 | O22 | 107.4° | 104.3° |
| S19 | N21 | H15 | 109.5° | 120.0° |
| S19 | N21 | H16 | 109.5° | 120.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.4° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.4° | 109.5° |
| H15 | N21 | H16 | 109.4° | 120.0° |
| H18 | C28 | H19 | 109.5° | 109.4° |
| H18 | C28 | H20 | 109.4° | 109.5° |
| H19 | C28 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C13 | C14 | 12.9° | 0.1° |
| C12 | C11 | C13 | N10 | 175.2° | 179.9° |
| C12 | C11 | C13 | C24 | 173.8° | 180.0° |
| C12 | C11 | N10 | C2 | 15.9° | 0.0° |
| C12 | C11 | N10 | C31 | 173.6° | 179.7° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| O23 | C15 | C14 | N16 | 178.0° | 180.0° |
| O23 | C15 | C14 | C13 | 100.9° | 0.1° |
| O23 | C15 | N16 | C17 | 3.4° | 0.0° |
| O23 | C15 | C14 | H8 | 138.2° | 120.0° |
| O23 | C15 | C14 | H9 | 20.0° | 120.0° |
| O23 | C15 | N16 | H10 | 176.7° | 179.9° |
| C15 | C14 | C13 | H8 | 120.9° | 120.1° |
| C15 | C14 | C13 | H9 | 120.9° | 119.9° |
| C15 | C14 | C13 | C11 | 175.4° | 89.9° |
| C15 | C14 | C13 | C24 | 12.3° | 90.0° |
| C14 | C15 | N16 | C17 | 178.6° | 179.9° |
| C15 | C14 | H8 | H9 | 117.3° | 120.0° |
| C14 | C15 | N16 | H10 | 1.4° | 0.1° |
| C13 | C14 | C15 | N16 | 81.1° | 180.0° |
| C14 | C13 | C11 | C24 | 173.3° | 180.0° |
| C14 | C13 | C11 | N10 | 171.9° | 180.0° |
| C14 | C13 | C24 | C31 | 173.0° | 179.7° |
| C14 | C13 | C24 | C25 | 8.6° | 0.0° |
| C13 | C14 | H8 | H9 | 117.3° | 120.0° |
| C9 | C8 | C6 | H3 | 180.0° | 179.6° |
| C8 | C9 | C3 | H4 | 180.0° | 179.5° |
| C9 | C8 | C6 | CL7 | 174.5° | 179.7° |
| C8 | C9 | C3 | C2 | 172.1° | 179.8° |
| C9 | C8 | C6 | C5 | 0.2° | 0.2° |
| C8 | C9 | C3 | C4 | 0.5° | 0.5° |
| C6 | C8 | C9 | C3 | 0.2° | 0.5° |
| C8 | C6 | CL7 | C5 | 174.8° | 180.0° |
| C8 | C6 | C5 | C4 | 0.2° | 0.0° |
| C8 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C8 | C9 | H4 | 179.9° | 180.0° |
| C15 | N16 | C17 | H10 | 180.0° | 179.9° |
| C15 | N16 | C17 | C18 | 125.5° | 180.0° |
| N16 | C15 | C14 | H8 | 39.8° | 60.0° |
| N16 | C15 | C14 | H9 | 158.1° | 60.0° |
| C15 | N16 | C17 | H11 | 5.9° | 60.0° |
| C15 | N16 | C17 | H12 | 114.9° | 59.9° |
| C13 | C11 | N10 | C2 | 168.6° | 180.0° |
| C13 | C11 | N10 | C31 | 2.0° | 0.3° |
| C11 | C13 | C24 | C31 | 0.4° | 0.2° |
| C11 | C13 | C24 | C25 | 178.0° | 179.9° |
| C13 | C11 | C12 | H5 | 92.9° | 90.0° |
| C13 | C11 | C12 | H6 | 147.0° | 150.1° |
| C13 | C11 | C12 | H7 | 27.0° | 30.0° |
| C11 | C13 | C14 | H8 | 54.6° | 150.0° |
| C11 | C13 | C14 | H9 | 63.7° | 30.1° |
| N10 | C11 | C13 | C24 | 1.4° | 0.0° |
| C11 | N10 | C2 | O1 | 36.3° | 94.6° |
| C11 | N10 | C2 | C31 | 169.3° | 179.7° |
| C11 | N10 | C2 | C3 | 140.2° | 85.6° |
| C11 | N10 | C31 | C24 | 1.7° | 0.4° |
| C11 | N10 | C31 | C30 | 177.0° | 179.5° |
| N10 | C11 | C12 | H5 | 92.5° | 90.0° |
| N10 | C11 | C12 | H6 | 27.6° | 30.0° |
| N10 | C11 | C12 | H7 | 147.6° | 150.0° |
| C9 | C3 | C2 | O1 | 125.5° | 175.0° |
| C9 | C3 | C2 | N10 | 51.0° | 4.8° |
| C9 | C3 | C2 | C4 | 172.3° | 179.8° |
| C9 | C3 | C4 | C5 | 0.6° | 0.2° |
| C9 | C3 | C4 | H1 | 179.4° | 179.8° |
| C3 | C9 | C8 | H3 | 179.9° | 180.0° |
| C13 | C24 | C31 | N10 | 0.9° | 0.4° |
| C13 | C24 | C31 | C25 | 178.6° | 179.8° |
| C13 | C24 | C31 | C30 | 178.0° | 179.7° |
| C13 | C24 | C25 | C26 | 177.8° | 180.0° |
| C24 | C13 | C14 | H8 | 133.2° | 30.0° |
| C24 | C13 | C14 | H9 | 108.5° | 150.0° |
| C13 | C24 | C25 | H17 | 2.2° | 0.1° |
| O1 | C2 | N10 | C3 | 176.5° | 179.8° |
| O1 | C2 | N10 | C31 | 154.4° | 85.0° |
| O1 | C2 | C3 | C4 | 46.8° | 5.3° |
| CL7 | C6 | C5 | C4 | 174.5° | 180.0° |
| CL7 | C6 | C5 | H2 | 5.5° | 0.1° |
| CL7 | C6 | C8 | H3 | 5.5° | 0.2° |
| N10 | C2 | C3 | C4 | 136.7° | 175.0° |
| C2 | N10 | C31 | C24 | 169.5° | 179.8° |
| C2 | N10 | C31 | C30 | 11.8° | 0.7° |
| C3 | C2 | N10 | C31 | 29.1° | 94.7° |
| C2 | C3 | C4 | C5 | 171.5° | 180.0° |
| C2 | C3 | C4 | H1 | 8.5° | 0.0° |
| C2 | C3 | C9 | H4 | 7.9° | 0.3° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C8 | H3 | 179.8° | 179.8° |
| N10 | C31 | C24 | C30 | 178.9° | 179.2° |
| N10 | C31 | C24 | C25 | 179.5° | 179.8° |
| N10 | C31 | C30 | C29 | 178.9° | 179.6° |
| N10 | C31 | C30 | H22 | 1.1° | 0.7° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.8° | 180.0° |
| C4 | C3 | C9 | H4 | 179.5° | 180.0° |
| N16 | C17 | C18 | H11 | 119.6° | 119.9° |
| N16 | C17 | C18 | H12 | 119.6° | 120.0° |
| N16 | C17 | C18 | S19 | 177.3° | 180.0° |
| N16 | C17 | H11 | H12 | 121.2° | 120.0° |
| N16 | C17 | C18 | H13 | 56.6° | 60.1° |
| N16 | C17 | C18 | H14 | 62.0° | 60.0° |
| C31 | C24 | C25 | C26 | 0.4° | 0.3° |
| C24 | C31 | C30 | C29 | 0.3° | 0.6° |
| C31 | C24 | C25 | H17 | 179.6° | 179.8° |
| C24 | C31 | C30 | H22 | 179.7° | 179.7° |
| C25 | C24 | C31 | C30 | 0.6° | 0.6° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C24 | C25 | C26 | C29 | 0.0° | 0.0° |
| C24 | C25 | C26 | O27 | 176.4° | 179.9° |
| C31 | C30 | C29 | H22 | 180.0° | 179.8° |
| C31 | C30 | C29 | C26 | 0.1° | 0.3° |
| C31 | C30 | C29 | H21 | 179.9° | 179.7° |
| C17 | C18 | S19 | H13 | 120.7° | 120.0° |
| C17 | C18 | S19 | H14 | 120.7° | 120.1° |
| C17 | C18 | S19 | O20 | 65.8° | 68.4° |
| C17 | C18 | S19 | N21 | 49.2° | 180.0° |
| C17 | C18 | S19 | O22 | 165.0° | 68.4° |
| C18 | C17 | N16 | H10 | 54.5° | 0.1° |
| C18 | C17 | H11 | H12 | 121.2° | 120.1° |
| C17 | C18 | H13 | H14 | 117.8° | 120.1° |
| C25 | C26 | C29 | C30 | 0.2° | 0.0° |
| C25 | C26 | C29 | O27 | 176.8° | 180.0° |
| C25 | C26 | O27 | C28 | 2.7° | 180.0° |
| C25 | C26 | C29 | H21 | 179.7° | 180.0° |
| C30 | C29 | C26 | H21 | 180.0° | 180.0° |
| C30 | C29 | C26 | O27 | 176.5° | 180.0° |
| C29 | C26 | O27 | C28 | 179.3° | 0.1° |
| C29 | C26 | C25 | H17 | 180.0° | 180.0° |
| C26 | C29 | C30 | H22 | 179.9° | 180.0° |
| O27 | C26 | C25 | H17 | 3.6° | 0.0° |
| C26 | O27 | C28 | H18 | 180.0° | 180.0° |
| C26 | O27 | C28 | H19 | 60.0° | 60.0° |
| C26 | O27 | C28 | H20 | 60.0° | 60.1° |
| O27 | C26 | C29 | H21 | 3.5° | 0.1° |
| O27 | C28 | H18 | H19 | 120.0° | 120.1° |
| O27 | C28 | H18 | H20 | 120.0° | 120.0° |
| O27 | C28 | H19 | H20 | 120.0° | 120.0° |
| C18 | S19 | O20 | N21 | 115.3° | 111.7° |
| C18 | S19 | O20 | O22 | 123.6° | 131.5° |
| C18 | S19 | N21 | O22 | 116.5° | 116.0° |
| S19 | C18 | C17 | H11 | 63.1° | 60.0° |
| S19 | C18 | C17 | H12 | 57.7° | 60.0° |
| S19 | C18 | H13 | H14 | 117.8° | 119.9° |
| C18 | S19 | N21 | H15 | 180.0° | 0.0° |
| C18 | S19 | N21 | H16 | 60.0° | 179.9° |
| O20 | S19 | N21 | O22 | 127.7° | 127.9° |
| O20 | S19 | C18 | H13 | 173.5° | 51.6° |
| O20 | S19 | C18 | H14 | 54.9° | 171.6° |
| O20 | S19 | N21 | H15 | 64.2° | 116.0° |
| O20 | S19 | N21 | H16 | 55.8° | 63.8° |
| N21 | S19 | C18 | H13 | 71.6° | 60.0° |
| N21 | S19 | C18 | H14 | 169.9° | 60.0° |
| S19 | N21 | H15 | H16 | 120.0° | 179.9° |
| O22 | S19 | C18 | H13 | 44.3° | 171.6° |
| O22 | S19 | C18 | H14 | 74.3° | 51.6° |
| O22 | S19 | N21 | H15 | 63.5° | 116.1° |
| O22 | S19 | N21 | H16 | 176.5° | 64.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H3 | C8 | C9 | H4 | 0.1° | 0.5° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H10 | N16 | C17 | H11 | 174.0° | 120.1° |
| H10 | N16 | C17 | H12 | 65.1° | 120.0° |
| H11 | C17 | C18 | H13 | 176.2° | 180.0° |
| H11 | C17 | C18 | H14 | 57.6° | 60.0° |
| H12 | C17 | C18 | H13 | 63.0° | 60.0° |
| H12 | C17 | C18 | H14 | 178.4° | 180.0° |
| H18 | C28 | H19 | H20 | 120.0° | 119.9° |
| H21 | C29 | C30 | H22 | 0.1° | 0.1° |
