A1CGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.33Å | 1.37Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.69Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.47Å | Aromatic |
| C04 | C03 | sing | 1.54Å | 1.52Å | |
| C04 | N05 | sing | 1.48Å | 1.45Å | |
| C03 | C02 | sing | 1.53Å | 1.44Å | |
| C03 | C07 | sing | 1.55Å | 1.56Å | |
| N05 | C06 | sing | 1.49Å | 1.42Å | |
| O01 | C02 | sing | 1.43Å | 1.35Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C08 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.70Å | Aromatic |
| C07 | C06 | sing | 1.55Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| N05 | H8 | sing | 1.01Å | 1.00Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | S11 | 112.7° | 109.6° |
| C10 | C09 | C08 | 111.7° | 114.9° |
| C09 | C10 | H1 | 123.6° | 125.2° |
| C10 | C09 | H13 | 124.2° | 122.5° |
| C10 | S11 | C12 | 91.9° | 91.0° |
| S11 | C10 | H1 | 123.6° | 125.2° |
| C09 | C08 | C07 | 125.3° | 122.6° |
| C09 | C08 | C12 | 109.7° | 114.9° |
| C08 | C09 | H13 | 124.2° | 122.5° |
| C03 | C04 | N05 | 104.7° | 107.1° |
| C04 | C03 | C02 | 101.6° | 110.3° |
| C04 | C03 | C07 | 105.2° | 105.1° |
| C04 | C03 | H5 | 112.2° | 110.4° |
| C03 | C04 | H6 | 110.6° | 109.9° |
| C03 | C04 | H7 | 110.6° | 109.9° |
| C04 | N05 | C06 | 104.9° | 105.8° |
| N05 | C04 | H6 | 110.7° | 109.9° |
| N05 | C04 | H7 | 110.7° | 110.0° |
| C04 | N05 | H8 | 110.6° | 111.1° |
| C02 | C03 | C07 | 112.1° | 110.4° |
| C03 | C02 | O01 | 106.4° | 109.5° |
| C03 | C02 | H3 | 110.2° | 109.5° |
| C03 | C02 | H4 | 110.2° | 109.4° |
| C02 | C03 | H5 | 113.4° | 110.3° |
| C03 | C07 | C08 | 122.8° | 110.7° |
| C03 | C07 | C06 | 102.0° | 103.0° |
| C07 | C03 | H5 | 111.7° | 110.3° |
| C03 | C07 | H12 | 106.5° | 110.7° |
| N05 | C06 | C07 | 106.0° | 103.2° |
| C06 | N05 | H8 | 110.6° | 111.0° |
| N05 | C06 | H10 | 110.3° | 110.6° |
| N05 | C06 | H11 | 110.3° | 110.7° |
| C02 | O01 | H2 | 109.5° | 114.0° |
| O01 | C02 | H3 | 110.2° | 109.5° |
| O01 | C02 | H4 | 110.2° | 109.5° |
| C07 | C08 | C12 | 124.9° | 122.5° |
| C08 | C07 | C06 | 110.9° | 110.7° |
| C08 | C07 | H12 | 106.9° | 110.7° |
| C08 | C12 | S11 | 114.0° | 109.6° |
| C08 | C12 | H14 | 123.0° | 125.2° |
| S11 | C12 | H14 | 123.0° | 125.2° |
| C07 | C06 | H10 | 110.3° | 110.7° |
| C07 | C06 | H11 | 110.3° | 110.8° |
| C06 | C07 | H12 | 106.8° | 110.8° |
| H3 | C02 | H4 | 109.5° | 109.4° |
| H6 | C04 | H7 | 109.5° | 110.0° |
| H10 | C06 | H11 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | S11 | H1 | 180.0° | 179.6° |
| C10 | C09 | C08 | H13 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 179.5° | 180.0° |
| C10 | C09 | C08 | C12 | 1.6° | 0.1° |
| C09 | C10 | S11 | C12 | 2.5° | 0.0° |
| S11 | C10 | C09 | C08 | 2.7° | 0.1° |
| C10 | S11 | C12 | C08 | 1.5° | 0.0° |
| S11 | C10 | C09 | H13 | 177.3° | 180.0° |
| C10 | S11 | C12 | H14 | 178.5° | 180.0° |
| C09 | C08 | C07 | C03 | 37.5° | 119.9° |
| C09 | C08 | C07 | C12 | 177.6° | 180.0° |
| C09 | C08 | C12 | S11 | 0.3° | 0.0° |
| C09 | C08 | C07 | C06 | 83.1° | 126.5° |
| C08 | C09 | C10 | H1 | 177.2° | 179.7° |
| C09 | C08 | C07 | H12 | 160.8° | 3.3° |
| C09 | C08 | C12 | H14 | 179.7° | 179.9° |
| C03 | C04 | N05 | H6 | 119.2° | 119.3° |
| C03 | C04 | N05 | H7 | 119.2° | 119.4° |
| C04 | C03 | C02 | C07 | 111.8° | 115.7° |
| C04 | C03 | C02 | H5 | 120.6° | 122.2° |
| C04 | C03 | C07 | H5 | 121.9° | 119.0° |
| C03 | C04 | N05 | C06 | 39.3° | 25.4° |
| C04 | C03 | C02 | O01 | 138.3° | 69.3° |
| C04 | C03 | C07 | C08 | 121.8° | 140.3° |
| C04 | C03 | C07 | C06 | 2.9° | 21.9° |
| C04 | C03 | C02 | H3 | 18.8° | 170.7° |
| C04 | C03 | C02 | H4 | 102.2° | 50.8° |
| C03 | C04 | H6 | H7 | 122.2° | 121.2° |
| C03 | C04 | N05 | H8 | 158.6° | 95.1° |
| C04 | C03 | C07 | H12 | 114.7° | 96.5° |
| N05 | C04 | C03 | C02 | 138.2° | 117.7° |
| N05 | C04 | C03 | C07 | 21.3° | 1.3° |
| C04 | N05 | C06 | H8 | 119.2° | 120.5° |
| C04 | N05 | C06 | C07 | 42.0° | 39.2° |
| N05 | C04 | C03 | H5 | 100.3° | 120.2° |
| N05 | C04 | H6 | H7 | 122.2° | 121.2° |
| C04 | N05 | C06 | H10 | 77.5° | 157.7° |
| C04 | N05 | C06 | H11 | 161.5° | 79.4° |
| C02 | C03 | C07 | H5 | 128.5° | 122.1° |
| C03 | C02 | O01 | H3 | 119.5° | 120.0° |
| C03 | C02 | O01 | H4 | 119.5° | 120.0° |
| C02 | C03 | C07 | C08 | 128.6° | 100.7° |
| C02 | C03 | C07 | C06 | 106.6° | 140.9° |
| C03 | C02 | O01 | H2 | 180.0° | 180.0° |
| C03 | C02 | H3 | H4 | 121.4° | 119.9° |
| C02 | C03 | C04 | H6 | 19.0° | 1.7° |
| C02 | C03 | C04 | H7 | 102.5° | 122.9° |
| C02 | C03 | C07 | H12 | 5.2° | 22.5° |
| C03 | C07 | C06 | N05 | 26.9° | 37.4° |
| C07 | C03 | C02 | O01 | 109.9° | 175.0° |
| C03 | C07 | C08 | C06 | 120.7° | 113.5° |
| C03 | C07 | C08 | H12 | 123.3° | 123.2° |
| C03 | C07 | C08 | C12 | 144.9° | 60.1° |
| C03 | C07 | C06 | H12 | 111.6° | 118.4° |
| C07 | C03 | C02 | H3 | 130.6° | 55.0° |
| C07 | C03 | C02 | H4 | 9.6° | 65.0° |
| C07 | C03 | C04 | H6 | 98.0° | 120.6° |
| C07 | C03 | C04 | H7 | 140.5° | 118.1° |
| C03 | C07 | C06 | H10 | 92.6° | 155.8° |
| C03 | C07 | C06 | H11 | 146.3° | 81.1° |
| N05 | C06 | C07 | C08 | 105.4° | 155.8° |
| N05 | C06 | C07 | H10 | 119.4° | 118.4° |
| N05 | C06 | C07 | H11 | 119.5° | 118.5° |
| C06 | N05 | C04 | H6 | 79.9° | 144.7° |
| C06 | N05 | C04 | H7 | 158.5° | 94.0° |
| N05 | C06 | H10 | H11 | 121.6° | 123.0° |
| N05 | C06 | C07 | H12 | 138.5° | 81.0° |
| O01 | C02 | H3 | H4 | 121.4° | 120.0° |
| O01 | C02 | C03 | H5 | 17.7° | 52.9° |
| C07 | C08 | C12 | S11 | 177.6° | 180.0° |
| C08 | C07 | C06 | H12 | 116.1° | 123.2° |
| C08 | C07 | C03 | H5 | 0.1° | 21.3° |
| C08 | C07 | C06 | H10 | 135.1° | 85.8° |
| C08 | C07 | C06 | H11 | 14.0° | 37.3° |
| C07 | C08 | C09 | H13 | 0.6° | 0.1° |
| C07 | C08 | C12 | H14 | 2.4° | 0.0° |
| C08 | C12 | S11 | H14 | 180.0° | 180.0° |
| C12 | C08 | C07 | C06 | 94.4° | 53.5° |
| C12 | C08 | C07 | H12 | 21.6° | 176.8° |
| C12 | C08 | C09 | H13 | 178.4° | 180.0° |
| C12 | S11 | C10 | H1 | 177.5° | 179.7° |
| C06 | C07 | C03 | H5 | 124.9° | 97.0° |
| C07 | C06 | N05 | H8 | 161.2° | 81.3° |
| C07 | C06 | H10 | H11 | 121.6° | 123.2° |
| H1 | C10 | C09 | H13 | 2.8° | 0.4° |
| H2 | O01 | C02 | H3 | 60.5° | 60.0° |
| H2 | O01 | C02 | H4 | 60.5° | 60.0° |
| H3 | C02 | C03 | H5 | 101.8° | 67.1° |
| H4 | C02 | C03 | H5 | 137.2° | 172.9° |
| H5 | C03 | C04 | H6 | 140.5° | 120.5° |
| H5 | C03 | C04 | H7 | 19.0° | 0.8° |
| H5 | C03 | C07 | H12 | 123.4° | 144.5° |
| H6 | C04 | N05 | H8 | 39.3° | 24.2° |
| H7 | C04 | N05 | H8 | 82.2° | 145.5° |
| H8 | N05 | C06 | H10 | 41.8° | 37.2° |
| H8 | N05 | C06 | H11 | 79.3° | 160.1° |
| H10 | C06 | C07 | H12 | 19.0° | 37.4° |
| H11 | C06 | C07 | H12 | 102.1° | 160.5° |
