J93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N19 | sing | 1.47Å | 1.46Å | |
| S16 | C17 | sing | 1.75Å | 1.70Å | Aromatic |
| S16 | C13 | sing | 1.77Å | 1.70Å | Aromatic |
| N19 | C17 | sing | 1.39Å | 1.44Å | |
| N19 | C20 | sing | 1.46Å | 1.45Å | |
| C17 | C18 | doub | 1.33Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C18 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | S15 | sing | 1.77Å | 1.69Å | Aromatic |
| O23 | C22 | sing | 1.43Å | 1.40Å | |
| C11 | C09 | sing | 1.40Å | 1.52Å | |
| C11 | S15 | sing | 1.75Å | 1.71Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.32Å | |
| C01 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C02 | sing | 1.48Å | 1.51Å | |
| C08 | C10 | sing | 1.43Å | 1.51Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N24 | trip | 1.14Å | 1.12Å | |
| C05 | C07 | sing | 1.43Å | 1.52Å | |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
| C07 | N25 | trip | 1.14Å | 1.13Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| O23 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N19 | C17 | 119.2° | 120.0° |
| C21 | N19 | C20 | 120.9° | 120.0° |
| N19 | C21 | H3 | 109.5° | 109.4° |
| N19 | C21 | H4 | 109.5° | 109.4° |
| N19 | C21 | H5 | 109.5° | 109.5° |
| C17 | S16 | C13 | 97.5° | 91.5° |
| S16 | C17 | N19 | 126.6° | 124.8° |
| S16 | C17 | C18 | 107.8° | 110.4° |
| S16 | C13 | C12 | 139.7° | 137.1° |
| S16 | C13 | C14 | 107.2° | 109.3° |
| C17 | N19 | C20 | 119.9° | 120.0° |
| N19 | C17 | C18 | 125.6° | 124.8° |
| N19 | C20 | C22 | 110.7° | 109.4° |
| N19 | C20 | H1 | 109.1° | 109.5° |
| N19 | C20 | H2 | 109.2° | 109.5° |
| C17 | C18 | C14 | 113.4° | 115.7° |
| C17 | C18 | H14 | 123.3° | 122.2° |
| C12 | C13 | C14 | 113.1° | 113.5° |
| C13 | C12 | C11 | 114.8° | 115.3° |
| C13 | C12 | H13 | 122.6° | 122.4° |
| C13 | C14 | C18 | 114.0° | 113.1° |
| C13 | C14 | S15 | 107.7° | 109.7° |
| C20 | C22 | O23 | 109.5° | 109.5° |
| C22 | C20 | H1 | 109.2° | 109.4° |
| C22 | C20 | H2 | 109.2° | 109.4° |
| C20 | C22 | H6 | 109.5° | 109.4° |
| C20 | C22 | H7 | 109.4° | 109.5° |
| C12 | C11 | C09 | 123.2° | 125.0° |
| C12 | C11 | S15 | 106.3° | 109.9° |
| C11 | C12 | H13 | 122.6° | 122.3° |
| C18 | C14 | S15 | 138.3° | 137.2° |
| C14 | C18 | H14 | 123.3° | 122.1° |
| C14 | S15 | C11 | 98.1° | 91.5° |
| O23 | C22 | H6 | 109.5° | 109.5° |
| O23 | C22 | H7 | 109.5° | 109.5° |
| C22 | O23 | H15 | 109.5° | 114.0° |
| C09 | C11 | S15 | 130.4° | 125.0° |
| C11 | C09 | C08 | 125.7° | 120.0° |
| C11 | C09 | H12 | 117.2° | 120.0° |
| C09 | C08 | C02 | 120.6° | 120.0° |
| C09 | C08 | C10 | 123.7° | 120.0° |
| C08 | C09 | H12 | 117.1° | 120.0° |
| C06 | C01 | C02 | 118.9° | 120.0° |
| C01 | C06 | C05 | 120.1° | 120.0° |
| C06 | C01 | H8 | 120.6° | 120.0° |
| C01 | C06 | H11 | 120.0° | 120.0° |
| C01 | C02 | C08 | 120.2° | 120.0° |
| C01 | C02 | C03 | 121.3° | 120.0° |
| C02 | C01 | H8 | 120.5° | 120.0° |
| C06 | C05 | C07 | 118.9° | 120.0° |
| C06 | C05 | C04 | 121.1° | 120.0° |
| C05 | C06 | H11 | 120.0° | 120.0° |
| C02 | C08 | C10 | 115.6° | 120.0° |
| C08 | C02 | C03 | 118.4° | 120.0° |
| C08 | C10 | N24 | 179.3° | 180.0° |
| C02 | C03 | C04 | 119.7° | 120.0° |
| C02 | C03 | H9 | 120.1° | 120.0° |
| C07 | C05 | C04 | 120.0° | 120.0° |
| C05 | C07 | N25 | 179.7° | 180.0° |
| C05 | C04 | C03 | 118.9° | 120.0° |
| C05 | C04 | H10 | 120.6° | 120.0° |
| C04 | C03 | H9 | 120.1° | 120.0° |
| C03 | C04 | H10 | 120.5° | 120.0° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.4° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N19 | C17 | S16 | 0.8° | 179.7° |
| C21 | N19 | C17 | C20 | 179.8° | 180.0° |
| C21 | N19 | C17 | C18 | 178.6° | 0.0° |
| C21 | N19 | C20 | C22 | 97.6° | 90.0° |
| C21 | N19 | C20 | H1 | 22.6° | 29.9° |
| C21 | N19 | C20 | H2 | 142.2° | 150.0° |
| N19 | C21 | H3 | H4 | 120.0° | 119.9° |
| N19 | C21 | H3 | H5 | 120.0° | 120.0° |
| N19 | C21 | H4 | H5 | 120.0° | 120.0° |
| S16 | C17 | N19 | C18 | 179.4° | 179.7° |
| S16 | C17 | N19 | C20 | 179.0° | 0.2° |
| C17 | S16 | C13 | C12 | 180.0° | 180.0° |
| C17 | S16 | C13 | C14 | 0.0° | 0.3° |
| S16 | C17 | C18 | C14 | 0.4° | 0.3° |
| S16 | C17 | C18 | H14 | 179.6° | 180.0° |
| C13 | S16 | C17 | N19 | 179.7° | 179.9° |
| C13 | S16 | C17 | C18 | 0.2° | 0.3° |
| S16 | C13 | C12 | C14 | 179.9° | 179.6° |
| S16 | C13 | C12 | C11 | 179.3° | 179.7° |
| S16 | C13 | C14 | C18 | 0.3° | 0.3° |
| S16 | C13 | C14 | S15 | 179.6° | 179.8° |
| S16 | C13 | C12 | H13 | 0.7° | 0.3° |
| C17 | N19 | C20 | C22 | 82.2° | 90.0° |
| N19 | C17 | C18 | C14 | 179.9° | 180.0° |
| C17 | N19 | C20 | H1 | 157.6° | 150.0° |
| C17 | N19 | C20 | H2 | 38.0° | 30.0° |
| C17 | N19 | C21 | H3 | 180.0° | 90.0° |
| C17 | N19 | C21 | H4 | 60.0° | 150.0° |
| C17 | N19 | C21 | H5 | 60.0° | 30.0° |
| N19 | C17 | C18 | H14 | 0.1° | 0.2° |
| C20 | N19 | C17 | C18 | 1.6° | 179.9° |
| N19 | C20 | C22 | H1 | 120.2° | 120.0° |
| N19 | C20 | C22 | H2 | 120.2° | 120.0° |
| N19 | C20 | C22 | O23 | 58.6° | 65.0° |
| N19 | C20 | H1 | H2 | 119.4° | 120.1° |
| C20 | N19 | C21 | H3 | 0.2° | 90.0° |
| C20 | N19 | C21 | H4 | 119.8° | 30.0° |
| C20 | N19 | C21 | H5 | 120.2° | 150.0° |
| N19 | C20 | C22 | H6 | 178.6° | 175.0° |
| N19 | C20 | C22 | H7 | 61.4° | 55.0° |
| C17 | C18 | C14 | C13 | 0.4° | 0.0° |
| C17 | C18 | C14 | H14 | 180.0° | 179.7° |
| C17 | C18 | C14 | S15 | 179.5° | 179.9° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C18 | 179.8° | 180.0° |
| C12 | C13 | C14 | S15 | 0.4° | 0.1° |
| C13 | C12 | C11 | C09 | 178.0° | 179.9° |
| C13 | C12 | C11 | S15 | 0.7° | 0.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C14 | C18 | S15 | 179.1° | 179.9° |
| C13 | C14 | S15 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | H13 | 179.2° | 179.9° |
| C13 | C14 | C18 | H14 | 179.6° | 179.7° |
| C20 | C22 | O23 | H6 | 120.0° | 120.0° |
| C20 | C22 | O23 | H7 | 120.0° | 120.0° |
| C22 | C20 | H1 | H2 | 119.5° | 120.0° |
| C20 | C22 | H6 | H7 | 120.0° | 120.0° |
| C20 | C22 | O23 | H15 | 180.0° | 180.0° |
| C12 | C11 | S15 | C14 | 0.4° | 0.0° |
| C12 | C11 | C09 | S15 | 176.5° | 179.9° |
| C12 | C11 | C09 | C08 | 175.6° | 180.0° |
| C12 | C11 | C09 | H12 | 4.4° | 0.1° |
| C18 | C14 | S15 | C11 | 179.1° | 180.0° |
| C14 | S15 | C11 | C09 | 177.4° | 179.9° |
| S15 | C14 | C18 | H14 | 0.5° | 0.2° |
| O23 | C22 | C20 | H1 | 61.5° | 175.0° |
| O23 | C22 | C20 | H2 | 178.8° | 55.0° |
| O23 | C22 | H6 | H7 | 120.0° | 120.0° |
| C11 | C09 | C08 | H12 | 180.0° | 180.0° |
| C11 | C09 | C08 | C02 | 176.8° | 180.0° |
| C11 | C09 | C08 | C10 | 2.7° | 0.0° |
| C09 | C11 | C12 | H13 | 2.0° | 0.1° |
| S15 | C11 | C09 | C08 | 0.9° | 0.0° |
| S15 | C11 | C09 | H12 | 179.1° | 180.0° |
| S15 | C11 | C12 | H13 | 179.3° | 180.0° |
| C09 | C08 | C02 | C01 | 11.3° | 115.0° |
| C09 | C08 | C02 | C10 | 179.5° | 180.0° |
| C09 | C08 | C02 | C03 | 172.2° | 65.1° |
| C09 | C08 | C10 | N24 | 129.7° | 173.7° |
| C06 | C01 | C02 | H8 | 180.0° | 179.7° |
| C01 | C06 | C05 | H11 | 180.0° | 179.9° |
| C06 | C01 | C02 | C08 | 178.7° | 180.0° |
| C06 | C01 | C02 | C03 | 2.3° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C02 | C01 | C06 | C05 | 1.3° | 0.0° |
| C01 | C02 | C08 | C03 | 176.5° | 180.0° |
| C01 | C02 | C08 | C10 | 168.2° | 65.0° |
| C01 | C02 | C03 | C04 | 2.3° | 0.0° |
| C01 | C02 | C03 | H9 | 177.6° | 180.0° |
| C02 | C01 | C06 | H11 | 178.7° | 179.9° |
| C06 | C05 | C07 | C04 | 179.8° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C07 | N25 | 26.0° | 157.3° |
| C05 | C06 | C01 | H8 | 178.8° | 179.8° |
| C06 | C05 | C04 | H10 | 179.7° | 180.0° |
| C02 | C08 | C10 | N24 | 50.8° | 6.3° |
| C08 | C02 | C03 | C04 | 178.8° | 180.0° |
| C08 | C02 | C01 | H8 | 1.3° | 0.3° |
| C08 | C02 | C03 | H9 | 1.2° | 0.0° |
| C02 | C08 | C09 | H12 | 3.2° | 0.0° |
| C10 | C08 | C02 | C03 | 8.3° | 115.0° |
| C10 | C08 | C09 | H12 | 177.4° | 180.0° |
| C02 | C03 | C04 | C05 | 1.3° | 0.0° |
| C02 | C03 | C04 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H8 | 177.7° | 179.7° |
| C02 | C03 | C04 | H10 | 178.7° | 180.0° |
| C07 | C05 | C04 | C03 | 179.9° | 180.0° |
| C07 | C05 | C04 | H10 | 0.1° | 0.0° |
| C07 | C05 | C06 | H11 | 0.1° | 0.1° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C04 | C05 | C07 | N25 | 154.2° | 22.7° |
| C05 | C04 | C03 | H9 | 178.7° | 180.0° |
| C04 | C05 | C06 | H11 | 179.7° | 180.0° |
| H1 | C20 | C22 | H6 | 58.5° | 55.0° |
| H1 | C20 | C22 | H7 | 178.4° | 65.0° |
| H2 | C20 | C22 | H6 | 61.2° | 65.0° |
| H2 | C20 | C22 | H7 | 58.8° | 175.0° |
| H3 | C21 | H4 | H5 | 120.0° | 120.1° |
| H6 | C22 | O23 | H15 | 60.0° | 60.0° |
| H7 | C22 | O23 | H15 | 60.0° | 60.0° |
| H8 | C01 | C06 | H11 | 1.3° | 0.3° |
| H9 | C03 | C04 | H10 | 1.3° | 0.0° |
