A1CQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S05 | C06 | sing | 1.77Å | 1.73Å | |
| S05 | C04 | sing | 1.82Å | 1.70Å | |
| C07 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C14 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C12 | N13 | sing | 1.39Å | 1.59Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.33Å | 1.55Å | |
| C14 | O15 | doub | 1.21Å | 1.19Å | |
| C09 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | CL10 | sing | 1.74Å | 1.78Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| C02 | N16 | sing | 1.35Å | 1.45Å | |
| N16 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O19 | C18 | sing | 1.43Å | 1.40Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | sing | 1.43Å | 1.40Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| O19 | H14 | sing | 0.97Å | 0.95Å | |
| O21 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | S05 | C04 | 109.9° | 101.8° |
| S05 | C06 | C07 | 121.4° | 120.0° |
| S05 | C06 | C12 | 118.0° | 119.5° |
| S05 | C04 | C14 | 113.9° | 108.6° |
| S05 | C04 | C03 | 106.6° | 109.6° |
| S05 | C04 | H7 | 108.4° | 109.8° |
| C06 | C07 | C08 | 120.2° | 119.9° |
| C07 | C06 | C12 | 120.6° | 120.5° |
| C06 | C07 | H8 | 119.9° | 120.0° |
| C07 | C08 | C09 | 119.1° | 119.9° |
| C08 | C07 | H8 | 119.9° | 120.1° |
| C07 | C08 | H9 | 120.4° | 120.0° |
| C06 | C12 | N13 | 120.4° | 121.9° |
| C06 | C12 | C11 | 119.2° | 119.0° |
| C08 | C09 | C11 | 120.7° | 120.4° |
| C08 | C09 | CL10 | 120.1° | 119.8° |
| C09 | C08 | H9 | 120.5° | 120.0° |
| C14 | C04 | C03 | 106.7° | 109.6° |
| C04 | C14 | N13 | 115.5° | 123.1° |
| C04 | C14 | O15 | 121.9° | 118.5° |
| C14 | C04 | H7 | 110.5° | 109.6° |
| C04 | C03 | C02 | 109.0° | 109.5° |
| C04 | C03 | H5 | 109.6° | 109.5° |
| C04 | C03 | H6 | 109.6° | 109.5° |
| C03 | C04 | H7 | 110.6° | 109.6° |
| N13 | C12 | C11 | 120.3° | 119.1° |
| C12 | N13 | C14 | 123.7° | 126.2° |
| C12 | N13 | H12 | 118.2° | 116.8° |
| C12 | C11 | C09 | 120.2° | 120.2° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| N13 | C14 | O15 | 122.7° | 118.5° |
| C14 | N13 | H12 | 118.1° | 116.9° |
| C11 | C09 | CL10 | 119.2° | 119.8° |
| C09 | C11 | H10 | 119.9° | 119.9° |
| C03 | C02 | O01 | 119.1° | 120.0° |
| C03 | C02 | N16 | 121.4° | 120.0° |
| C02 | C03 | H5 | 109.6° | 109.5° |
| C02 | C03 | H6 | 109.6° | 109.4° |
| O01 | C02 | N16 | 119.5° | 120.0° |
| C02 | N16 | C17 | 117.0° | 120.0° |
| C02 | N16 | H13 | 121.5° | 120.0° |
| N16 | C17 | C18 | 112.6° | 109.5° |
| N16 | C17 | H1 | 108.7° | 109.4° |
| N16 | C17 | H2 | 108.7° | 109.5° |
| C17 | N16 | H13 | 121.5° | 120.0° |
| C17 | C18 | O19 | 109.0° | 109.5° |
| C17 | C18 | C20 | 110.6° | 109.5° |
| C18 | C17 | H1 | 108.7° | 109.5° |
| C18 | C17 | H2 | 108.7° | 109.5° |
| C17 | C18 | H11 | 109.2° | 109.4° |
| O19 | C18 | C20 | 107.9° | 109.5° |
| O19 | C18 | H11 | 111.0° | 109.5° |
| C18 | O19 | H14 | 109.5° | 114.0° |
| C18 | C20 | O21 | 108.3° | 109.4° |
| C18 | C20 | H3 | 109.7° | 109.5° |
| C18 | C20 | H4 | 109.7° | 109.4° |
| C20 | C18 | H11 | 109.2° | 109.5° |
| O21 | C20 | H3 | 109.8° | 109.5° |
| O21 | C20 | H4 | 109.8° | 109.5° |
| C20 | O21 | H15 | 109.5° | 114.0° |
| H1 | C17 | H2 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S05 | C06 | C07 | C12 | 179.3° | 179.5° |
| S05 | C06 | C07 | C08 | 179.7° | 179.2° |
| C06 | S05 | C04 | C14 | 49.1° | 45.2° |
| C06 | S05 | C04 | C03 | 68.3° | 74.6° |
| S05 | C06 | C12 | N13 | 0.4° | 1.3° |
| S05 | C06 | C12 | C11 | 179.7° | 178.9° |
| C06 | S05 | C04 | H7 | 172.6° | 165.0° |
| S05 | C06 | C07 | H8 | 0.3° | 0.9° |
| C04 | S05 | C06 | C07 | 147.7° | 150.2° |
| C04 | S05 | C06 | C12 | 31.7° | 30.3° |
| S05 | C04 | C14 | C03 | 117.4° | 119.8° |
| S05 | C04 | C14 | H7 | 122.3° | 119.9° |
| S05 | C04 | C03 | H7 | 117.7° | 120.5° |
| S05 | C04 | C14 | N13 | 33.8° | 38.7° |
| S05 | C04 | C14 | O15 | 146.5° | 141.2° |
| S05 | C04 | C03 | C02 | 165.7° | 65.8° |
| S05 | C04 | C03 | H5 | 45.7° | 174.1° |
| S05 | C04 | C03 | H6 | 74.4° | 54.2° |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.1° | 0.1° |
| C07 | C06 | C12 | N13 | 179.7° | 179.2° |
| C07 | C06 | C12 | C11 | 0.3° | 0.6° |
| C06 | C07 | C08 | H9 | 179.9° | 180.0° |
| C08 | C07 | C06 | C12 | 0.3° | 0.3° |
| C07 | C08 | C09 | H9 | 180.0° | 179.9° |
| C07 | C08 | C09 | C11 | 0.1° | 0.3° |
| C07 | C08 | C09 | CL10 | 180.0° | 179.8° |
| C06 | C12 | N13 | C11 | 180.0° | 179.7° |
| C06 | C12 | N13 | C14 | 19.5° | 16.8° |
| C06 | C12 | C11 | C09 | 0.1° | 0.4° |
| C12 | C06 | C07 | H8 | 179.7° | 179.6° |
| C06 | C12 | C11 | H10 | 179.9° | 179.6° |
| C06 | C12 | N13 | H12 | 160.5° | 163.2° |
| C08 | C09 | C11 | C12 | 0.1° | 0.0° |
| C08 | C09 | C11 | CL10 | 179.9° | 179.9° |
| C09 | C08 | C07 | H8 | 179.9° | 180.0° |
| C08 | C09 | C11 | H10 | 179.9° | 179.9° |
| C14 | C04 | C03 | H7 | 120.3° | 120.3° |
| C04 | C14 | N13 | C12 | 0.4° | 5.7° |
| C04 | C14 | N13 | O15 | 179.7° | 179.9° |
| C14 | C04 | C03 | C02 | 72.3° | 175.0° |
| C14 | C04 | C03 | H5 | 167.8° | 55.0° |
| C14 | C04 | C03 | H6 | 47.7° | 65.0° |
| C04 | C14 | N13 | H12 | 179.6° | 174.2° |
| C03 | C04 | C14 | N13 | 83.6° | 81.0° |
| C03 | C04 | C14 | O15 | 96.2° | 99.1° |
| C04 | C03 | C02 | H5 | 119.9° | 120.0° |
| C04 | C03 | C02 | H6 | 119.9° | 120.0° |
| C04 | C03 | C02 | O01 | 34.9° | 0.0° |
| C04 | C03 | C02 | N16 | 144.3° | 180.0° |
| C04 | C03 | H5 | H6 | 120.3° | 120.0° |
| C12 | N13 | C14 | H12 | 180.0° | 179.9° |
| C12 | N13 | C14 | O15 | 179.4° | 174.2° |
| N13 | C12 | C11 | C09 | 180.0° | 179.4° |
| N13 | C12 | C11 | H10 | 0.1° | 0.6° |
| C11 | C12 | N13 | C14 | 160.6° | 162.9° |
| C12 | C11 | C09 | H10 | 180.0° | 180.0° |
| C12 | C11 | C09 | CL10 | 180.0° | 180.0° |
| C11 | C12 | N13 | H12 | 19.5° | 17.0° |
| N13 | C14 | C04 | H7 | 156.1° | 158.6° |
| O15 | C14 | C04 | H7 | 24.1° | 21.3° |
| O15 | C14 | N13 | H12 | 0.7° | 5.9° |
| C11 | C09 | C08 | H9 | 179.9° | 179.8° |
| CL10 | C09 | C08 | H9 | 0.0° | 0.1° |
| CL10 | C09 | C11 | H10 | 0.0° | 0.0° |
| C03 | C02 | O01 | N16 | 179.1° | 180.0° |
| C03 | C02 | N16 | C17 | 179.3° | 180.0° |
| C02 | C03 | H5 | H6 | 120.2° | 120.0° |
| C02 | C03 | C04 | H7 | 48.0° | 54.7° |
| C03 | C02 | N16 | H13 | 0.7° | 0.0° |
| O01 | C02 | N16 | C17 | 0.2° | 0.0° |
| O01 | C02 | C03 | H5 | 85.1° | 120.0° |
| O01 | C02 | C03 | H6 | 154.8° | 120.0° |
| O01 | C02 | N16 | H13 | 179.8° | 180.0° |
| C02 | N16 | C17 | H13 | 180.0° | 180.0° |
| C02 | N16 | C17 | C18 | 113.6° | 180.0° |
| C02 | N16 | C17 | H1 | 125.9° | 60.0° |
| C02 | N16 | C17 | H2 | 6.9° | 60.0° |
| N16 | C02 | C03 | H5 | 95.8° | 60.0° |
| N16 | C02 | C03 | H6 | 24.3° | 60.0° |
| N16 | C17 | C18 | H1 | 120.5° | 120.0° |
| N16 | C17 | C18 | H2 | 120.5° | 120.1° |
| N16 | C17 | C18 | O19 | 37.9° | 60.0° |
| N16 | C17 | C18 | C20 | 156.3° | 180.0° |
| N16 | C17 | H1 | H2 | 118.6° | 120.0° |
| N16 | C17 | C18 | H11 | 83.5° | 60.0° |
| C17 | C18 | O19 | C20 | 120.1° | 120.0° |
| C17 | C18 | O19 | H11 | 120.3° | 119.9° |
| C17 | C18 | C20 | H11 | 120.2° | 119.9° |
| C17 | C18 | C20 | O21 | 95.3° | 175.0° |
| C18 | C17 | H1 | H2 | 118.6° | 120.0° |
| C17 | C18 | C20 | H3 | 24.5° | 54.9° |
| C17 | C18 | C20 | H4 | 144.8° | 65.1° |
| C18 | C17 | N16 | H13 | 66.4° | 0.0° |
| C17 | C18 | O19 | H14 | 180.0° | 60.0° |
| O19 | C18 | C20 | H11 | 120.7° | 120.1° |
| O19 | C18 | C20 | O21 | 145.5° | 65.0° |
| O19 | C18 | C17 | H1 | 158.3° | 60.0° |
| O19 | C18 | C17 | H2 | 82.6° | 179.9° |
| O19 | C18 | C20 | H3 | 94.6° | 174.9° |
| O19 | C18 | C20 | H4 | 25.7° | 55.0° |
| C18 | C20 | O21 | H3 | 119.8° | 120.0° |
| C18 | C20 | O21 | H4 | 119.8° | 119.9° |
| C20 | C18 | C17 | H1 | 83.2° | 60.1° |
| C20 | C18 | C17 | H2 | 35.9° | 59.9° |
| C18 | C20 | H3 | H4 | 120.5° | 120.0° |
| C20 | C18 | O19 | H14 | 59.9° | 60.0° |
| C18 | C20 | O21 | H15 | 180.0° | 179.9° |
| O21 | C20 | H3 | H4 | 120.6° | 120.0° |
| O21 | C20 | C18 | H11 | 24.8° | 55.1° |
| H1 | C17 | C18 | H11 | 36.9° | 180.0° |
| H1 | C17 | N16 | H13 | 54.1° | 120.0° |
| H2 | C17 | C18 | H11 | 156.0° | 60.1° |
| H2 | C17 | N16 | H13 | 173.2° | 120.0° |
| H3 | C20 | C18 | H11 | 144.7° | 65.0° |
| H3 | C20 | O21 | H15 | 60.2° | 60.0° |
| H4 | C20 | C18 | H11 | 95.0° | 175.0° |
| H4 | C20 | O21 | H15 | 60.2° | 60.0° |
| H5 | C03 | C04 | H7 | 71.9° | 65.3° |
| H6 | C03 | C04 | H7 | 167.9° | 174.7° |
| H8 | C07 | C08 | H9 | 0.1° | 0.1° |
| H11 | C18 | O19 | H14 | 59.7° | 179.9° |
