77J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.36Å | 1.36Å | |
| C | S | sing | 1.76Å | 1.75Å | |
| C | N1 | doub | 1.32Å | 1.30Å | |
| N | C3 | sing | 1.35Å | 1.37Å | |
| O | C3 | doub | 1.22Å | 1.24Å | |
| S | C10 | sing | 1.81Å | 1.81Å | |
| C1 | N1 | sing | 1.34Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | |
| C1 | C4 | sing | 1.48Å | 1.47Å | |
| O1 | N2 | sing | 1.42Å | 1.39Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | S | 114.2° | 119.3° |
| N | C | N1 | 124.4° | 121.4° |
| C | N | C3 | 121.8° | 120.2° |
| C | N | HN | 119.1° | 119.9° |
| S | C | N1 | 121.4° | 119.3° |
| C | S | C10 | 100.8° | 100.0° |
| C | N1 | C1 | 116.4° | 121.2° |
| N | C3 | O | 119.1° | 120.6° |
| N | C3 | C2 | 115.1° | 118.8° |
| C3 | N | HN | 119.1° | 119.9° |
| O | C3 | C2 | 125.9° | 120.6° |
| S | C10 | C11 | 111.3° | 109.4° |
| S | C10 | H10 | 109.0° | 109.4° |
| S | C10 | H10A | 109.0° | 109.5° |
| N1 | C1 | C2 | 122.4° | 119.7° |
| N1 | C1 | C4 | 116.5° | 120.1° |
| C2 | C1 | C4 | 121.1° | 120.1° |
| C1 | C2 | C3 | 119.9° | 118.7° |
| C1 | C2 | H2 | 120.0° | 120.6° |
| C1 | C4 | C5 | 120.5° | 120.1° |
| C1 | C4 | C9 | 120.8° | 120.1° |
| O1 | N2 | C12 | 119.6° | 120.0° |
| N2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | N2 | HN2 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.7° |
| N2 | C12 | O2 | 123.5° | 120.0° |
| N2 | C12 | C11 | 115.6° | 120.0° |
| C12 | N2 | HN2 | 120.2° | 119.9° |
| O2 | C12 | C11 | 120.8° | 120.0° |
| C5 | C4 | C9 | 118.6° | 119.7° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C9 | C8 | 120.6° | 119.9° |
| C4 | C9 | H9 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.1° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.3° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C7 | H7 | 120.2° | 119.8° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C10 | C11 | C12 | 108.6° | 109.5° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C11 | C10 | H10A | 109.0° | 109.5° |
| C10 | C11 | H11 | 109.7° | 109.5° |
| C10 | C11 | H11A | 109.7° | 109.5° |
| C12 | C11 | H11 | 109.7° | 109.4° |
| C12 | C11 | H11A | 109.7° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | S | N1 | 178.4° | 179.8° |
| C | N | C3 | HN | 180.0° | 179.9° |
| C | N | C3 | O | 179.1° | 180.0° |
| N | C | S | C10 | 174.0° | 180.0° |
| N | C | N1 | C1 | 1.1° | 0.1° |
| C | N | C3 | C2 | 0.1° | 0.0° |
| S | C | N | C3 | 177.7° | 180.0° |
| S | C | N1 | C1 | 177.1° | 179.7° |
| C | S | C10 | C11 | 97.1° | 180.0° |
| S | C | N | HN | 2.3° | 0.0° |
| C | S | C10 | H10 | 23.2° | 60.0° |
| C | S | C10 | H10A | 142.7° | 59.9° |
| N1 | C | N | C3 | 0.7° | 0.2° |
| N1 | C | S | C10 | 4.4° | 0.3° |
| C | N1 | C1 | C2 | 1.1° | 0.5° |
| C | N1 | C1 | C4 | 176.2° | 180.0° |
| N1 | C | N | HN | 179.4° | 179.7° |
| N | C3 | O | C2 | 179.1° | 180.0° |
| N | C3 | C2 | C1 | 0.1° | 0.5° |
| N | C3 | C2 | H2 | 179.9° | 179.8° |
| O | C3 | C2 | C1 | 179.0° | 179.5° |
| O | C3 | N | HN | 0.9° | 0.1° |
| O | C3 | C2 | H2 | 0.9° | 0.2° |
| S | C10 | C11 | H10 | 120.3° | 119.9° |
| S | C10 | C11 | H10A | 120.2° | 120.0° |
| S | C10 | C11 | C12 | 177.5° | 180.0° |
| S | C10 | H10 | H10A | 119.1° | 120.0° |
| S | C10 | C11 | H11 | 62.6° | 60.0° |
| S | C10 | C11 | H11A | 57.6° | 60.0° |
| N1 | C1 | C2 | C4 | 177.2° | 179.5° |
| N1 | C1 | C2 | C3 | 0.6° | 0.7° |
| N1 | C1 | C4 | C5 | 11.9° | 0.0° |
| N1 | C1 | C4 | C9 | 164.8° | 179.8° |
| N1 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.3° |
| C2 | C1 | C4 | C5 | 170.7° | 179.5° |
| C2 | C1 | C4 | C9 | 12.5° | 0.8° |
| C4 | C1 | C2 | C3 | 176.5° | 179.8° |
| C1 | C4 | C5 | C9 | 176.8° | 179.8° |
| C1 | C4 | C5 | C6 | 175.9° | 180.0° |
| C1 | C4 | C9 | C8 | 176.0° | 179.7° |
| C4 | C1 | C2 | H2 | 3.4° | 0.5° |
| C1 | C4 | C5 | H5 | 4.1° | 0.0° |
| C1 | C4 | C9 | H9 | 4.0° | 0.0° |
| O1 | N2 | C12 | HN2 | 180.0° | 179.9° |
| O1 | N2 | C12 | O2 | 33.4° | 0.1° |
| O1 | N2 | C12 | C11 | 146.9° | 180.0° |
| C2 | C3 | N | HN | 179.9° | 180.0° |
| N2 | C12 | O2 | C11 | 179.7° | 179.9° |
| N2 | C12 | C11 | C10 | 67.6° | 180.0° |
| C12 | N2 | O1 | HO1 | 14.6° | 180.0° |
| N2 | C12 | C11 | H11 | 52.3° | 60.0° |
| N2 | C12 | C11 | H11A | 172.6° | 60.0° |
| O2 | C12 | C11 | C10 | 112.1° | 0.1° |
| O2 | C12 | N2 | HN2 | 146.6° | 179.9° |
| O2 | C12 | C11 | H11 | 128.0° | 120.1° |
| O2 | C12 | C11 | H11A | 7.7° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C9 | C8 | 0.8° | 0.5° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C9 | H9 | 179.2° | 179.7° |
| C9 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | C9 | C8 | C7 | 0.2° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | C9 | C8 | H8 | 179.8° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 179.7° |
| C9 | C8 | C7 | H7 | 179.6° | 179.7° |
| C10 | C11 | C12 | H11 | 119.9° | 120.0° |
| C10 | C11 | C12 | H11A | 119.9° | 120.0° |
| C11 | C10 | H10 | H10A | 119.2° | 120.1° |
| C10 | C11 | H11 | H11A | 120.4° | 120.0° |
| C11 | C12 | N2 | HN2 | 33.1° | 0.1° |
| C12 | C11 | C10 | H10 | 57.2° | 60.1° |
| C12 | C11 | C10 | H10A | 62.3° | 60.0° |
| C12 | C11 | H11 | H11A | 120.4° | 120.0° |
| HO1 | O1 | N2 | HN2 | 165.4° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 177.1° | 180.0° |
| H10 | C10 | C11 | H11A | 62.6° | 59.9° |
| H10A | C10 | C11 | H11 | 57.6° | 60.0° |
| H10A | C10 | C11 | H11A | 177.9° | 179.9° |
