A1CQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S10 | C11 | sing | 1.77Å | 1.74Å | |
| S10 | C09 | sing | 1.82Å | 1.70Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C19 | sing | 1.51Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.39Å | 1.59Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | O20 | doub | 1.21Å | 1.19Å | |
| C19 | N18 | sing | 1.33Å | 1.54Å | |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.78Å | |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| O07 | C06 | doub | 1.21Å | 1.19Å | |
| C06 | N05 | sing | 1.35Å | 1.45Å | |
| O23 | C21 | doub | 1.21Å | 1.26Å | |
| N05 | C04 | sing | 1.47Å | 1.45Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C21 | C02 | sing | 1.51Å | 1.53Å | |
| C21 | O22 | sing | 1.34Å | 1.26Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | O03 | sing | 1.43Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N05 | H12 | sing | 0.97Å | 1.00Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| O03 | H14 | sing | 0.97Å | 0.95Å | |
| O22 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | S10 | C09 | 113.3° | 101.7° |
| S10 | C11 | C12 | 120.9° | 119.9° |
| S10 | C11 | C17 | 118.9° | 119.5° |
| S10 | C09 | C19 | 116.9° | 108.4° |
| S10 | C09 | C08 | 105.1° | 110.4° |
| S10 | C09 | H9 | 107.0° | 109.2° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C12 | C11 | C17 | 120.2° | 120.5° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.5° | 119.9° |
| C12 | C13 | H1 | 120.3° | 120.0° |
| C13 | C12 | H10 | 119.9° | 120.0° |
| C11 | C17 | N18 | 120.5° | 121.8° |
| C11 | C17 | C16 | 119.5° | 118.9° |
| C19 | C09 | C08 | 109.7° | 109.6° |
| C09 | C19 | O20 | 122.4° | 118.5° |
| C09 | C19 | N18 | 115.8° | 122.9° |
| C19 | C09 | H9 | 108.9° | 109.6° |
| C09 | C08 | C06 | 113.1° | 109.5° |
| C09 | C08 | H7 | 108.5° | 109.5° |
| C09 | C08 | H8 | 108.5° | 109.4° |
| C08 | C09 | H9 | 109.0° | 109.6° |
| C13 | C14 | C16 | 120.2° | 120.4° |
| C13 | C14 | CL15 | 120.2° | 119.8° |
| C14 | C13 | H1 | 120.3° | 120.1° |
| N18 | C17 | C16 | 120.0° | 119.3° |
| C17 | N18 | C19 | 125.9° | 126.4° |
| C17 | N18 | H13 | 117.0° | 116.8° |
| C17 | C16 | C14 | 120.3° | 120.4° |
| C17 | C16 | H11 | 119.8° | 119.8° |
| O20 | C19 | N18 | 121.8° | 118.6° |
| C19 | N18 | H13 | 117.1° | 116.8° |
| C16 | C14 | CL15 | 119.6° | 119.8° |
| C14 | C16 | H11 | 119.8° | 119.8° |
| C08 | C06 | O07 | 120.4° | 120.0° |
| C08 | C06 | N05 | 118.8° | 120.0° |
| C06 | C08 | H7 | 108.6° | 109.5° |
| C06 | C08 | H8 | 108.6° | 109.5° |
| O07 | C06 | N05 | 120.8° | 120.0° |
| C06 | N05 | C04 | 119.5° | 120.0° |
| C06 | N05 | H12 | 120.2° | 120.0° |
| O23 | C21 | C02 | 120.1° | 119.9° |
| O23 | C21 | O22 | 120.3° | 120.0° |
| N05 | C04 | C02 | 108.0° | 109.5° |
| N05 | C04 | H5 | 109.8° | 109.4° |
| N05 | C04 | H6 | 109.9° | 109.4° |
| C04 | N05 | H12 | 120.3° | 120.0° |
| C04 | C02 | C21 | 120.2° | 109.5° |
| C04 | C02 | C01 | 85.7° | 109.4° |
| C04 | C02 | O03 | 118.7° | 109.5° |
| C02 | C04 | H5 | 109.8° | 109.5° |
| C02 | C04 | H6 | 109.8° | 109.5° |
| C02 | C21 | O22 | 119.7° | 120.0° |
| C21 | C02 | C01 | 84.6° | 109.5° |
| C21 | C02 | O03 | 119.7° | 109.5° |
| C21 | O22 | H15 | 109.5° | 116.9° |
| C01 | C02 | O03 | 87.7° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C02 | O03 | H14 | 109.5° | 114.0° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S10 | C11 | C12 | C17 | 179.8° | 179.3° |
| S10 | C11 | C12 | C13 | 179.7° | 178.9° |
| C11 | S10 | C09 | C19 | 34.5° | 45.6° |
| C11 | S10 | C09 | C08 | 87.4° | 74.6° |
| S10 | C11 | C17 | N18 | 0.0° | 0.9° |
| S10 | C11 | C17 | C16 | 179.5° | 178.2° |
| C11 | S10 | C09 | H9 | 156.8° | 165.0° |
| S10 | C11 | C12 | H10 | 0.3° | 1.1° |
| C09 | S10 | C11 | C12 | 158.2° | 150.5° |
| C09 | S10 | C11 | C17 | 22.0° | 30.2° |
| S10 | C09 | C19 | C08 | 119.5° | 120.6° |
| S10 | C09 | C19 | H9 | 121.3° | 119.1° |
| S10 | C09 | C08 | H9 | 114.4° | 120.3° |
| S10 | C09 | C19 | O20 | 156.0° | 140.5° |
| S10 | C09 | C19 | N18 | 24.2° | 39.5° |
| S10 | C09 | C08 | C06 | 176.5° | 65.6° |
| S10 | C09 | C08 | H7 | 62.9° | 174.4° |
| S10 | C09 | C08 | H8 | 56.0° | 54.4° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C17 | N18 | 179.8° | 179.7° |
| C12 | C11 | C17 | C16 | 0.3° | 1.1° |
| C11 | C12 | C13 | H1 | 179.9° | 179.5° |
| C13 | C12 | C11 | C17 | 0.0° | 0.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C16 | 0.1° | 0.2° |
| C12 | C13 | C14 | CL15 | 179.9° | 179.8° |
| C11 | C17 | N18 | C16 | 179.4° | 179.1° |
| C11 | C17 | N18 | C19 | 12.7° | 16.9° |
| C11 | C17 | C16 | C14 | 0.5° | 1.1° |
| C17 | C11 | C12 | H10 | 179.9° | 179.6° |
| C11 | C17 | C16 | H11 | 179.5° | 178.4° |
| C11 | C17 | N18 | H13 | 167.3° | 163.1° |
| C19 | C09 | C08 | H9 | 119.2° | 120.3° |
| C09 | C19 | N18 | C17 | 0.7° | 6.3° |
| C09 | C19 | O20 | N18 | 179.8° | 179.9° |
| C19 | C09 | C08 | C06 | 50.1° | 175.0° |
| C19 | C09 | C08 | H7 | 170.6° | 55.0° |
| C19 | C09 | C08 | H8 | 70.5° | 65.0° |
| C09 | C19 | N18 | H13 | 179.4° | 173.6° |
| C08 | C09 | C19 | O20 | 84.5° | 99.0° |
| C08 | C09 | C19 | N18 | 95.3° | 81.1° |
| C09 | C08 | C06 | H7 | 120.5° | 120.0° |
| C09 | C08 | C06 | H8 | 120.5° | 119.9° |
| C09 | C08 | C06 | O07 | 52.2° | 0.0° |
| C09 | C08 | C06 | N05 | 127.9° | 180.0° |
| C09 | C08 | H7 | H8 | 118.3° | 119.9° |
| C13 | C14 | C16 | C17 | 0.4° | 0.4° |
| C13 | C14 | C16 | CL15 | 179.8° | 180.0° |
| C14 | C13 | C12 | H10 | 179.9° | 179.8° |
| C13 | C14 | C16 | H11 | 179.6° | 179.1° |
| C17 | N18 | C19 | O20 | 179.6° | 173.7° |
| C17 | N18 | C19 | H13 | 180.0° | 179.9° |
| N18 | C17 | C16 | C14 | 179.9° | 179.8° |
| N18 | C17 | C16 | H11 | 0.1° | 0.8° |
| C16 | C17 | N18 | C19 | 167.9° | 163.9° |
| C17 | C16 | C14 | H11 | 180.0° | 179.5° |
| C17 | C16 | C14 | CL15 | 179.8° | 179.5° |
| C16 | C17 | N18 | H13 | 12.2° | 16.0° |
| O20 | C19 | C09 | H9 | 34.8° | 21.4° |
| O20 | C19 | N18 | H13 | 0.4° | 6.4° |
| N18 | C19 | C09 | H9 | 145.5° | 158.6° |
| C16 | C14 | C13 | H1 | 179.9° | 179.5° |
| CL15 | C14 | C13 | H1 | 0.1° | 0.5° |
| CL15 | C14 | C16 | H11 | 0.2° | 1.0° |
| C08 | C06 | O07 | N05 | 179.9° | 180.0° |
| C08 | C06 | N05 | C04 | 179.6° | 180.0° |
| C06 | C08 | H7 | H8 | 118.3° | 120.0° |
| C06 | C08 | C09 | H9 | 69.1° | 54.6° |
| C08 | C06 | N05 | H12 | 0.4° | 0.0° |
| O07 | C06 | N05 | C04 | 0.3° | 0.0° |
| O07 | C06 | C08 | H7 | 68.3° | 120.0° |
| O07 | C06 | C08 | H8 | 172.8° | 120.0° |
| O07 | C06 | N05 | H12 | 179.7° | 180.0° |
| C06 | N05 | C04 | H12 | 180.0° | 179.9° |
| C06 | N05 | C04 | C02 | 98.7° | 180.0° |
| C06 | N05 | C04 | H5 | 141.5° | 60.0° |
| C06 | N05 | C04 | H6 | 21.1° | 60.0° |
| N05 | C06 | C08 | H7 | 111.6° | 60.0° |
| N05 | C06 | C08 | H8 | 7.4° | 60.0° |
| O23 | C21 | C02 | C04 | 30.9° | 25.0° |
| O23 | C21 | C02 | O22 | 179.6° | 179.9° |
| O23 | C21 | C02 | C01 | 112.8° | 95.0° |
| O23 | C21 | C02 | O03 | 163.0° | 145.0° |
| O23 | C21 | O22 | H15 | 0.0° | 0.0° |
| N05 | C04 | C02 | H5 | 119.8° | 120.0° |
| N05 | C04 | C02 | H6 | 119.8° | 120.0° |
| N05 | C04 | C02 | C21 | 103.7° | 180.0° |
| N05 | C04 | C02 | C01 | 175.1° | 60.0° |
| N05 | C04 | C02 | O03 | 90.2° | 60.0° |
| N05 | C04 | H5 | H6 | 120.7° | 120.0° |
| C04 | C02 | C21 | C01 | 81.8° | 120.0° |
| C04 | C02 | C21 | O03 | 166.0° | 120.0° |
| C04 | C02 | C21 | O22 | 148.7° | 155.0° |
| C04 | C02 | C01 | O03 | 119.0° | 120.0° |
| C04 | C02 | C01 | H2 | 180.0° | 180.0° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C01 | H4 | 60.0° | 60.1° |
| C02 | C04 | H5 | H6 | 120.6° | 120.0° |
| C02 | C04 | N05 | H12 | 81.3° | 0.0° |
| C04 | C02 | O03 | H14 | 180.0° | 60.0° |
| C21 | C02 | C01 | O03 | 120.1° | 120.0° |
| C21 | C02 | C01 | H2 | 59.1° | 60.0° |
| C21 | C02 | C01 | H3 | 179.1° | 180.0° |
| C21 | C02 | C01 | H4 | 60.9° | 60.0° |
| C21 | C02 | C04 | H5 | 136.5° | 60.0° |
| C21 | C02 | C04 | H6 | 16.1° | 60.0° |
| C21 | C02 | O03 | H14 | 13.8° | 60.0° |
| C02 | C21 | O22 | H15 | 179.6° | 179.9° |
| O22 | C21 | C02 | C01 | 66.9° | 85.0° |
| O22 | C21 | C02 | O03 | 17.3° | 35.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 119.9° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C01 | C02 | C04 | H5 | 55.4° | 180.0° |
| C01 | C02 | C04 | H6 | 65.1° | 60.0° |
| C01 | C02 | O03 | H14 | 96.2° | 180.0° |
| O03 | C02 | C01 | H2 | 61.0° | 60.0° |
| O03 | C02 | C01 | H3 | 59.0° | 60.0° |
| O03 | C02 | C01 | H4 | 179.0° | 180.0° |
| O03 | C02 | C04 | H5 | 29.6° | 60.0° |
| O03 | C02 | C04 | H6 | 150.0° | 180.0° |
| H1 | C13 | C12 | H10 | 0.0° | 0.5° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | N05 | H12 | 38.5° | 120.1° |
| H6 | C04 | N05 | H12 | 158.9° | 120.0° |
| H7 | C08 | C09 | H9 | 51.5° | 65.4° |
| H8 | C08 | C09 | H9 | 170.4° | 174.6° |
