5HJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C7 | sing | 1.84Å | 1.83Å | |
| S | C9 | sing | 1.84Å | 1.79Å | |
| C7 | N | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | sing | 1.52Å | 1.50Å | |
| N | C10 | sing | 1.46Å | 1.48Å | |
| N | C8 | sing | 1.33Å | 1.36Å | |
| C10 | C12 | sing | 1.53Å | 1.49Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 119.6° | 120.0° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C6 | C5 | H1 | 119.5° | 120.0° |
| C5 | C6 | H2 | 120.2° | 120.0° |
| C6 | C1 | O | 118.4° | 120.1° |
| C6 | C1 | C2 | 120.4° | 119.9° |
| C1 | C6 | H2 | 120.2° | 120.0° |
| C1 | O | C | 117.6° | 117.0° |
| O | C1 | C2 | 121.2° | 120.0° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.5° |
| C5 | C4 | C7 | 121.0° | 119.9° |
| C5 | C4 | C3 | 118.4° | 120.2° |
| C4 | C5 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C1 | C2 | H12 | 120.3° | 120.0° |
| C7 | C4 | C3 | 120.6° | 119.9° |
| C4 | C7 | S | 111.6° | 110.7° |
| C4 | C7 | N | 113.9° | 110.6° |
| C4 | C7 | H3 | 109.9° | 110.6° |
| C4 | C3 | C2 | 121.1° | 120.0° |
| C4 | C3 | H11 | 119.5° | 120.0° |
| C2 | C3 | H11 | 119.4° | 119.9° |
| C3 | C2 | H12 | 120.3° | 120.1° |
| C7 | S | C9 | 93.1° | 94.2° |
| S | C7 | N | 104.3° | 103.1° |
| S | C7 | H3 | 106.3° | 110.9° |
| S | C9 | C8 | 107.7° | 102.2° |
| S | C9 | H4 | 109.9° | 110.9° |
| S | C9 | H5 | 109.9° | 111.0° |
| C7 | N | C10 | 117.9° | 121.0° |
| C7 | N | C8 | 118.9° | 117.9° |
| N | C7 | H3 | 110.5° | 110.7° |
| C10 | C11 | C12 | 59.6° | 60.0° |
| C11 | C10 | N | 118.8° | 117.5° |
| C11 | C10 | C12 | 60.6° | 60.0° |
| C11 | C10 | H6 | 115.8° | 117.5° |
| C10 | C11 | H7 | 120.1° | 117.5° |
| C10 | C11 | H8 | 120.1° | 117.5° |
| C11 | C12 | C10 | 59.8° | 60.0° |
| C12 | C11 | H7 | 120.1° | 117.6° |
| C12 | C11 | H8 | 120.1° | 117.5° |
| C11 | C12 | H9 | 120.0° | 117.5° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C9 | C8 | N | 111.9° | 116.4° |
| C9 | C8 | O1 | 123.4° | 121.7° |
| C8 | C9 | H4 | 109.9° | 110.9° |
| C8 | C9 | H5 | 109.9° | 110.8° |
| C10 | N | C8 | 123.1° | 121.0° |
| N | C10 | C12 | 118.4° | 117.5° |
| N | C10 | H6 | 116.0° | 115.6° |
| N | C8 | O1 | 124.7° | 121.8° |
| C12 | C10 | H6 | 115.9° | 117.5° |
| C10 | C12 | H9 | 120.0° | 117.5° |
| C10 | C12 | H10 | 120.0° | 117.5° |
| H4 | C9 | H5 | 109.5° | 110.8° |
| H7 | C11 | H8 | 109.4° | 115.5° |
| H9 | C12 | H10 | 109.5° | 115.6° |
| H13 | C | H14 | 109.5° | 109.4° |
| H13 | C | H15 | 109.4° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | O | 177.5° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.8° | 0.3° |
| C6 | C5 | C4 | C7 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C6 | C1 | O | C2 | 178.3° | 179.7° |
| C6 | C1 | O | C | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.3° |
| C1 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | C1 | C2 | H12 | 179.0° | 179.7° |
| O | C1 | C2 | C3 | 177.2° | 180.0° |
| O | C1 | C6 | H2 | 2.5° | 0.0° |
| O | C1 | C2 | H12 | 2.8° | 0.0° |
| C1 | O | C | H13 | 180.0° | 60.0° |
| C1 | O | C | H14 | 60.0° | 180.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| C | O | C1 | C2 | 1.4° | 0.3° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| C5 | C4 | C7 | C3 | 179.7° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C5 | C4 | C7 | S | 112.0° | 83.9° |
| C5 | C4 | C7 | N | 130.3° | 29.7° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C7 | H3 | 5.6° | 152.8° |
| C5 | C4 | C3 | H11 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.2° | 179.7° |
| C1 | C2 | C3 | H11 | 179.6° | 180.0° |
| C7 | C4 | C3 | C2 | 179.9° | 180.0° |
| C4 | C7 | S | N | 123.4° | 118.3° |
| C4 | C7 | S | H3 | 119.8° | 123.1° |
| C4 | C7 | S | C9 | 141.6° | 140.3° |
| C4 | C7 | N | H3 | 124.3° | 123.0° |
| C4 | C7 | N | C10 | 44.8° | 44.8° |
| C4 | C7 | N | C8 | 137.6° | 135.1° |
| C7 | C4 | C5 | H1 | 0.4° | 0.0° |
| C7 | C4 | C3 | H11 | 0.1° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C3 | C4 | C7 | S | 68.4° | 96.3° |
| C3 | C4 | C7 | N | 49.4° | 150.0° |
| C3 | C4 | C5 | H1 | 179.3° | 179.7° |
| C3 | C4 | C7 | H3 | 174.0° | 26.9° |
| C4 | C3 | C2 | H12 | 179.6° | 180.0° |
| S | C7 | N | H3 | 113.8° | 118.7° |
| C7 | S | C9 | C8 | 17.1° | 21.5° |
| S | C7 | N | C10 | 166.7° | 163.2° |
| S | C7 | N | C8 | 15.8° | 16.8° |
| C7 | S | C9 | H4 | 102.6° | 139.7° |
| C7 | S | C9 | H5 | 136.9° | 96.7° |
| C9 | S | C7 | N | 18.2° | 21.9° |
| S | C9 | C8 | H4 | 119.7° | 118.2° |
| S | C9 | C8 | H5 | 119.7° | 118.3° |
| S | C9 | C8 | N | 11.2° | 16.1° |
| S | C9 | C8 | O1 | 170.2° | 163.9° |
| C9 | S | C7 | H3 | 98.6° | 96.6° |
| S | C9 | H4 | H5 | 120.8° | 123.7° |
| C7 | N | C10 | C11 | 54.9° | 163.9° |
| C7 | N | C8 | C9 | 3.5° | 0.4° |
| C7 | N | C10 | C8 | 177.4° | 180.0° |
| C7 | N | C10 | C12 | 125.0° | 127.5° |
| C7 | N | C8 | O1 | 175.2° | 179.6° |
| C7 | N | C10 | H6 | 90.3° | 18.2° |
| C10 | C11 | C12 | H7 | 109.4° | 107.5° |
| C10 | C11 | C12 | H8 | 109.4° | 107.5° |
| C11 | C10 | N | C12 | 70.2° | 68.6° |
| C11 | C10 | N | H6 | 145.1° | 145.7° |
| C11 | C10 | N | C8 | 122.6° | 16.2° |
| C11 | C10 | C12 | H6 | 106.4° | 107.4° |
| C10 | C11 | H7 | H8 | 144.9° | 145.6° |
| C10 | C11 | C12 | H9 | 109.4° | 107.4° |
| C10 | C11 | C12 | H10 | 109.4° | 107.5° |
| C12 | C11 | H7 | H8 | 144.9° | 145.7° |
| C11 | C12 | H9 | H10 | 144.9° | 145.8° |
| C9 | C8 | N | C10 | 179.1° | 179.6° |
| C9 | C8 | N | O1 | 178.6° | 180.0° |
| C8 | C9 | H4 | H5 | 120.8° | 123.5° |
| N | C10 | C12 | H6 | 144.7° | 145.1° |
| C10 | N | C8 | O1 | 2.3° | 0.4° |
| C10 | N | C7 | H3 | 79.5° | 78.1° |
| N | C10 | C11 | H7 | 142.3° | 145.0° |
| N | C10 | C11 | H8 | 1.1° | 0.0° |
| N | C10 | C12 | H9 | 141.7° | 0.0° |
| N | C10 | C12 | H10 | 0.5° | 145.0° |
| C8 | N | C10 | C12 | 52.4° | 52.5° |
| C8 | N | C7 | H3 | 98.1° | 101.9° |
| N | C8 | C9 | H4 | 108.5° | 134.3° |
| N | C8 | C9 | H5 | 130.9° | 102.2° |
| C8 | N | C10 | H6 | 92.3° | 161.8° |
| C10 | C12 | H9 | H10 | 144.8° | 145.6° |
| O1 | C8 | C9 | H4 | 70.1° | 45.7° |
| O1 | C8 | C9 | H5 | 50.5° | 77.8° |
| H1 | C5 | C6 | H2 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 2.9° | 0.0° |
| H6 | C10 | C11 | H8 | 144.1° | 145.0° |
| H6 | C10 | C12 | H9 | 3.0° | 145.0° |
| H6 | C10 | C12 | H10 | 144.2° | 0.0° |
| H7 | C11 | C12 | H9 | 0.0° | 145.1° |
| H7 | C11 | C12 | H10 | 141.2° | 0.0° |
| H8 | C11 | C12 | H9 | 141.2° | 0.0° |
| H8 | C11 | C12 | H10 | 0.0° | 145.1° |
| H11 | C3 | C2 | H12 | 0.4° | 0.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
