A1JER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C01 | sing | 1.74Å | 1.73Å | |
| C01 | C02 | doub | 1.34Å | 1.36Å | Aromatic |
| C01 | S01 | sing | 1.76Å | 1.71Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.37Å | Aromatic |
| C04 | S01 | sing | 1.76Å | 1.74Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.49Å | |
| C05 | C06 | doub | 1.36Å | 1.37Å | Aromatic |
| C05 | N02 | sing | 1.35Å | 1.41Å | Aromatic |
| C06 | N01 | sing | 1.37Å | 1.42Å | Aromatic |
| N01 | C07 | sing | 1.35Å | 1.42Å | Aromatic |
| C07 | N02 | doub | 1.30Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | N03 | sing | 1.47Å | 1.49Å | |
| C09 | O01 | sing | 1.43Å | 1.43Å | |
| O01 | C10 | sing | 1.43Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | N03 | sing | 1.47Å | 1.47Å | |
| C02 | H01 | sing | 1.08Å | 1.08Å | |
| C03 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H03 | sing | 1.08Å | 1.08Å | |
| C08 | H05 | sing | 1.09Å | 1.10Å | |
| C09 | H06 | sing | 1.09Å | 1.10Å | |
| C09 | H07 | sing | 1.09Å | 1.10Å | |
| C10 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H04 | sing | 0.97Å | 1.00Å | |
| N03 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C01 | C02 | 132.2° | 125.1° |
| CL01 | C01 | S01 | 117.6° | 125.1° |
| C02 | C01 | S01 | 110.2° | 109.8° |
| C01 | C02 | C03 | 112.3° | 115.0° |
| C01 | C02 | H01 | 123.8° | 122.5° |
| C01 | S01 | C04 | 94.0° | 91.0° |
| C02 | C03 | C04 | 117.6° | 114.7° |
| C03 | C02 | H01 | 123.8° | 122.5° |
| C02 | C03 | H02 | 121.2° | 122.7° |
| C03 | C04 | S01 | 105.9° | 109.5° |
| C03 | C04 | C05 | 133.6° | 125.3° |
| C04 | C03 | H02 | 121.2° | 122.7° |
| S01 | C04 | C05 | 120.5° | 125.3° |
| C04 | C05 | C06 | 128.6° | 126.2° |
| C04 | C05 | N02 | 123.3° | 126.2° |
| C06 | C05 | N02 | 108.1° | 107.6° |
| C05 | C06 | N01 | 109.8° | 106.6° |
| C05 | C06 | H03 | 125.1° | 126.7° |
| C05 | N02 | C07 | 107.7° | 109.3° |
| C06 | N01 | C07 | 106.1° | 107.5° |
| N01 | C06 | H03 | 125.1° | 126.7° |
| C06 | N01 | H04 | 126.9° | 126.2° |
| N01 | C07 | N02 | 108.3° | 109.0° |
| N01 | C07 | C08 | 118.2° | 125.5° |
| C07 | N01 | H04 | 126.9° | 126.3° |
| N02 | C07 | C08 | 133.5° | 125.5° |
| C07 | C08 | C09 | 112.7° | 109.5° |
| C07 | C08 | N03 | 118.0° | 109.5° |
| C07 | C08 | H05 | 103.4° | 109.5° |
| C09 | C08 | N03 | 113.7° | 109.2° |
| C08 | C09 | O01 | 112.1° | 109.3° |
| C09 | C08 | H05 | 103.1° | 109.5° |
| C08 | C09 | H06 | 108.8° | 109.5° |
| C08 | C09 | H07 | 108.8° | 109.5° |
| C08 | N03 | C11 | 108.9° | 110.8° |
| N03 | C08 | H05 | 103.6° | 109.6° |
| C08 | N03 | H12 | 109.6° | 111.0° |
| C09 | O01 | C10 | 117.3° | 113.7° |
| O01 | C09 | H06 | 108.8° | 109.5° |
| O01 | C09 | H07 | 108.8° | 109.5° |
| O01 | C10 | C11 | 121.0° | 109.3° |
| O01 | C10 | H09 | 106.5° | 109.5° |
| O01 | C10 | H08 | 106.5° | 109.5° |
| C10 | C11 | N03 | 117.3° | 109.2° |
| C11 | C10 | H09 | 106.5° | 109.5° |
| C11 | C10 | H08 | 106.5° | 109.5° |
| C10 | C11 | H10 | 107.5° | 109.5° |
| C10 | C11 | H11 | 107.5° | 109.5° |
| N03 | C11 | H10 | 107.5° | 109.6° |
| N03 | C11 | H11 | 107.5° | 109.5° |
| C11 | N03 | H12 | 109.6° | 111.0° |
| H06 | C09 | H07 | 109.5° | 109.5° |
| H09 | C10 | H08 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C01 | C02 | S01 | 179.4° | 179.7° |
| CL01 | C01 | C02 | C03 | 179.1° | 179.7° |
| CL01 | C01 | S01 | C04 | 179.2° | 179.7° |
| CL01 | C01 | C02 | H01 | 0.9° | 0.2° |
| C01 | C02 | C03 | H01 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.0° | 0.0° |
| C02 | C01 | S01 | C04 | 1.3° | 0.0° |
| C01 | C02 | C03 | H02 | 179.0° | 180.0° |
| S01 | C01 | C02 | C03 | 1.5° | 0.0° |
| C01 | S01 | C04 | C03 | 0.7° | 0.0° |
| C01 | S01 | C04 | C05 | 179.5° | 180.0° |
| S01 | C01 | C02 | H01 | 178.5° | 180.0° |
| C02 | C03 | C04 | H02 | 180.0° | 180.0° |
| C02 | C03 | C04 | S01 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 178.6° | 180.0° |
| C03 | C04 | S01 | C05 | 178.8° | 180.0° |
| C03 | C04 | C05 | C06 | 6.8° | 180.0° |
| C03 | C04 | C05 | N02 | 171.3° | 0.3° |
| C04 | C03 | C02 | H01 | 179.0° | 180.0° |
| S01 | C04 | C05 | C06 | 174.8° | 0.0° |
| S01 | C04 | C05 | N02 | 7.2° | 179.7° |
| S01 | C04 | C03 | H02 | 180.0° | 180.0° |
| C04 | C05 | C06 | N02 | 178.3° | 179.8° |
| C04 | C05 | C06 | N01 | 179.5° | 180.0° |
| C04 | C05 | N02 | C07 | 179.7° | 179.9° |
| C05 | C04 | C03 | H02 | 1.4° | 0.0° |
| C04 | C05 | C06 | H03 | 0.4° | 0.1° |
| C05 | C06 | N01 | H03 | 180.0° | 179.9° |
| C05 | C06 | N01 | C07 | 0.8° | 0.0° |
| C06 | C05 | N02 | C07 | 1.3° | 0.4° |
| C05 | C06 | N01 | H04 | 179.2° | 179.9° |
| N02 | C05 | C06 | N01 | 1.3° | 0.2° |
| C05 | N02 | C07 | N01 | 0.8° | 0.3° |
| C05 | N02 | C07 | C08 | 178.9° | 180.0° |
| N02 | C05 | C06 | H03 | 178.7° | 179.8° |
| C06 | N01 | C07 | H04 | 180.0° | 179.9° |
| C06 | N01 | C07 | N02 | 0.0° | 0.2° |
| C06 | N01 | C07 | C08 | 178.5° | 179.9° |
| N01 | C07 | N02 | C08 | 178.1° | 179.7° |
| N01 | C07 | C08 | C09 | 128.3° | 124.6° |
| N01 | C07 | C08 | N03 | 95.9° | 4.8° |
| C07 | N01 | C06 | H03 | 179.2° | 180.0° |
| N01 | C07 | C08 | H05 | 17.7° | 115.4° |
| N02 | C07 | C08 | C09 | 49.7° | 55.1° |
| N02 | C07 | C08 | N03 | 86.1° | 174.8° |
| N02 | C07 | C08 | H05 | 160.3° | 65.0° |
| N02 | C07 | N01 | H04 | 180.0° | 179.7° |
| C07 | C08 | C09 | N03 | 137.8° | 119.9° |
| C07 | C08 | C09 | H05 | 110.8° | 120.1° |
| C07 | C08 | N03 | H05 | 113.5° | 120.2° |
| C07 | C08 | C09 | O01 | 162.8° | 176.8° |
| C07 | C08 | N03 | C11 | 166.1° | 178.5° |
| C07 | C08 | C09 | H06 | 76.7° | 56.8° |
| C07 | C08 | C09 | H07 | 42.5° | 63.2° |
| C08 | C07 | N01 | H04 | 1.5° | 0.0° |
| C07 | C08 | N03 | H12 | 46.1° | 57.7° |
| C09 | C08 | N03 | H05 | 111.1° | 119.9° |
| C08 | C09 | O01 | H06 | 120.4° | 120.0° |
| C08 | C09 | O01 | H07 | 120.4° | 120.0° |
| C08 | C09 | O01 | C10 | 32.9° | 58.6° |
| C09 | C08 | N03 | C11 | 58.5° | 58.6° |
| C08 | C09 | H06 | H07 | 118.8° | 120.1° |
| C09 | C08 | N03 | H12 | 178.5° | 177.6° |
| N03 | C08 | C09 | O01 | 59.4° | 56.8° |
| C08 | N03 | C11 | C10 | 34.7° | 58.6° |
| C08 | N03 | C11 | H12 | 119.9° | 123.8° |
| N03 | C08 | C09 | H06 | 61.0° | 63.1° |
| N03 | C08 | C09 | H07 | 179.8° | 176.8° |
| C08 | N03 | C11 | H10 | 155.8° | 178.6° |
| C08 | N03 | C11 | H11 | 86.5° | 61.3° |
| C09 | O01 | C10 | C11 | 11.5° | 58.6° |
| O01 | C09 | C08 | H05 | 52.1° | 63.1° |
| O01 | C09 | H06 | H07 | 118.8° | 120.1° |
| C09 | O01 | C10 | H09 | 110.1° | 178.5° |
| C09 | O01 | C10 | H08 | 133.1° | 61.3° |
| O01 | C10 | C11 | H09 | 121.6° | 119.9° |
| O01 | C10 | C11 | H08 | 121.6° | 119.9° |
| O01 | C10 | C11 | N03 | 12.3° | 56.8° |
| C10 | O01 | C09 | H06 | 87.5° | 61.3° |
| C10 | O01 | C09 | H07 | 153.3° | 178.6° |
| O01 | C10 | H09 | H08 | 114.8° | 120.2° |
| O01 | C10 | C11 | H10 | 133.5° | 176.8° |
| O01 | C10 | C11 | H11 | 108.8° | 63.1° |
| C10 | C11 | N03 | H10 | 121.1° | 119.9° |
| C10 | C11 | N03 | H11 | 121.1° | 119.9° |
| C11 | C10 | H09 | H08 | 114.8° | 120.1° |
| C10 | C11 | H10 | H11 | 116.4° | 120.1° |
| C10 | C11 | N03 | H12 | 154.6° | 177.6° |
| C11 | N03 | C08 | H05 | 52.6° | 61.3° |
| N03 | C11 | C10 | H09 | 109.2° | 176.8° |
| N03 | C11 | C10 | H08 | 133.9° | 63.1° |
| N03 | C11 | H10 | H11 | 116.5° | 120.1° |
| H01 | C02 | C03 | H02 | 1.0° | 0.0° |
| H03 | C06 | N01 | H04 | 0.8° | 0.1° |
| H05 | C08 | C09 | H06 | 172.5° | 176.9° |
| H05 | C08 | C09 | H07 | 68.3° | 56.8° |
| H05 | C08 | N03 | H12 | 67.4° | 62.5° |
| H09 | C10 | C11 | H10 | 11.9° | 63.3° |
| H09 | C10 | C11 | H11 | 129.6° | 56.8° |
| H08 | C10 | C11 | H10 | 104.9° | 56.8° |
| H08 | C10 | C11 | H11 | 12.8° | 176.9° |
| H10 | C11 | N03 | H12 | 84.3° | 57.7° |
| H11 | C11 | N03 | H12 | 33.5° | 62.5° |
