A1CQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.22Å | 1.19Å | |
| C17 | N16 | sing | 1.34Å | 1.33Å | |
| C17 | N19 | sing | 1.33Å | 1.33Å | |
| N16 | C14 | doub | 1.30Å | 1.32Å | |
| N19 | C12 | doub | 1.32Å | 1.32Å | |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| C14 | C13 | sing | 1.52Å | 1.38Å | |
| C12 | C13 | sing | 1.52Å | 1.38Å | |
| C12 | S11 | sing | 1.71Å | 1.81Å | |
| C10 | S11 | sing | 1.81Å | 1.81Å | |
| C10 | C08 | sing | 1.51Å | 1.52Å | |
| N07 | C08 | sing | 1.35Å | 1.45Å | |
| N07 | C06 | sing | 1.40Å | 1.45Å | |
| C08 | O09 | doub | 1.21Å | 1.19Å | |
| C20 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C02 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.08Å | 1.08Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| N07 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | N16 | 120.3° | 117.6° |
| O18 | C17 | N19 | 120.0° | 117.6° |
| N16 | C17 | N19 | 119.7° | 124.8° |
| C17 | N16 | C14 | 121.1° | 122.4° |
| C17 | N19 | C12 | 121.9° | 122.0° |
| N16 | C14 | C15 | 119.7° | 121.2° |
| N16 | C14 | C13 | 120.0° | 117.6° |
| N19 | C12 | C13 | 119.6° | 117.2° |
| N19 | C12 | S11 | 118.5° | 121.4° |
| C15 | C14 | C13 | 120.2° | 121.2° |
| C14 | C15 | H5 | 109.5° | 109.4° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.4° | 109.5° |
| C14 | C13 | C12 | 117.8° | 116.1° |
| C14 | C13 | H3 | 107.4° | 108.1° |
| C14 | C13 | H4 | 107.3° | 108.1° |
| C13 | C12 | S11 | 121.9° | 121.4° |
| C12 | C13 | H3 | 107.4° | 108.1° |
| C12 | C13 | H4 | 107.4° | 108.1° |
| C12 | S11 | C10 | 102.8° | 100.0° |
| S11 | C10 | C08 | 112.2° | 109.5° |
| S11 | C10 | H1 | 108.8° | 109.5° |
| S11 | C10 | H2 | 108.8° | 109.5° |
| C10 | C08 | N07 | 117.0° | 120.0° |
| C10 | C08 | O09 | 119.5° | 120.0° |
| C08 | C10 | H1 | 108.8° | 109.4° |
| C08 | C10 | H2 | 108.8° | 109.5° |
| C08 | N07 | C06 | 126.1° | 120.0° |
| N07 | C08 | O09 | 123.5° | 120.0° |
| C08 | N07 | H17 | 116.9° | 119.9° |
| N07 | C06 | C20 | 117.7° | 120.1° |
| N07 | C06 | C05 | 122.6° | 120.1° |
| C06 | N07 | H17 | 117.0° | 120.1° |
| C06 | C20 | C21 | 120.3° | 120.0° |
| C20 | C06 | C05 | 119.7° | 119.8° |
| C06 | C20 | H8 | 119.8° | 120.0° |
| C20 | C21 | C03 | 119.8° | 120.1° |
| C21 | C20 | H8 | 119.9° | 120.0° |
| C20 | C21 | H9 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.2° | 119.9° |
| C06 | C05 | H16 | 119.9° | 120.0° |
| C21 | C03 | C04 | 120.3° | 120.1° |
| C21 | C03 | C02 | 119.6° | 119.9° |
| C03 | C21 | H9 | 120.1° | 120.0° |
| C01 | C02 | C03 | 111.0° | 109.4° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C01 | C02 | H13 | 109.1° | 109.5° |
| C01 | C02 | H14 | 109.1° | 109.5° |
| C05 | C04 | C03 | 119.7° | 120.1° |
| C05 | C04 | H15 | 120.2° | 119.9° |
| C04 | C05 | H16 | 119.9° | 120.0° |
| C04 | C03 | C02 | 120.1° | 119.9° |
| C03 | C04 | H15 | 120.1° | 119.9° |
| C03 | C02 | H13 | 109.1° | 109.4° |
| C03 | C02 | H14 | 109.1° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 108.0° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H12 | 109.4° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H13 | C02 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | N16 | N19 | 179.9° | 179.9° |
| O18 | C17 | N16 | C14 | 180.0° | 180.0° |
| O18 | C17 | N19 | C12 | 179.8° | 180.0° |
| N16 | C17 | N19 | C12 | 0.2° | 0.1° |
| C17 | N16 | C14 | C15 | 180.0° | 180.0° |
| C17 | N16 | C14 | C13 | 0.0° | 0.0° |
| N19 | C17 | N16 | C14 | 0.1° | 0.1° |
| C17 | N19 | C12 | C13 | 0.2° | 0.0° |
| C17 | N19 | C12 | S11 | 179.9° | 180.0° |
| N16 | C14 | C15 | C13 | 180.0° | 179.9° |
| N16 | C14 | C13 | C12 | 0.0° | 0.0° |
| N16 | C14 | C13 | H3 | 121.2° | 121.7° |
| N16 | C14 | C13 | H4 | 121.2° | 121.5° |
| N16 | C14 | C15 | H5 | 0.0° | 90.0° |
| N16 | C14 | C15 | H6 | 120.0° | 30.0° |
| N16 | C14 | C15 | H7 | 120.0° | 150.0° |
| N19 | C12 | C13 | C14 | 0.1° | 0.0° |
| N19 | C12 | C13 | S11 | 179.6° | 179.9° |
| N19 | C12 | S11 | C10 | 4.1° | 0.0° |
| N19 | C12 | C13 | H3 | 121.3° | 121.7° |
| N19 | C12 | C13 | H4 | 121.0° | 121.5° |
| C15 | C14 | C13 | C12 | 180.0° | 179.9° |
| C15 | C14 | C13 | H3 | 58.8° | 58.2° |
| C15 | C14 | C13 | H4 | 58.8° | 58.5° |
| C14 | C15 | H5 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 120.0° |
| C14 | C13 | C12 | H3 | 121.2° | 121.7° |
| C14 | C13 | C12 | H4 | 121.2° | 121.6° |
| C14 | C13 | C12 | S11 | 179.8° | 179.9° |
| C14 | C13 | H3 | H4 | 116.2° | 116.8° |
| C13 | C14 | C15 | H5 | 180.0° | 90.1° |
| C13 | C14 | C15 | H6 | 60.0° | 149.9° |
| C13 | C14 | C15 | H7 | 60.0° | 29.9° |
| C13 | C12 | S11 | C10 | 175.6° | 180.0° |
| C12 | C13 | H3 | H4 | 116.2° | 116.7° |
| C12 | S11 | C10 | C08 | 177.0° | 180.0° |
| C12 | S11 | C10 | H1 | 62.6° | 60.0° |
| C12 | S11 | C10 | H2 | 56.6° | 60.0° |
| S11 | C12 | C13 | H3 | 59.0° | 58.2° |
| S11 | C12 | C13 | H4 | 58.6° | 58.5° |
| S11 | C10 | C08 | H1 | 120.4° | 120.0° |
| S11 | C10 | C08 | H2 | 120.4° | 120.1° |
| S11 | C10 | C08 | N07 | 161.1° | 180.0° |
| S11 | C10 | C08 | O09 | 19.1° | 0.1° |
| S11 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C08 | N07 | O09 | 179.8° | 179.9° |
| C10 | C08 | N07 | C06 | 179.1° | 174.7° |
| C08 | C10 | H1 | H2 | 118.7° | 120.0° |
| C10 | C08 | N07 | H17 | 0.9° | 5.3° |
| C08 | N07 | C06 | H17 | 180.0° | 180.0° |
| C08 | N07 | C06 | C20 | 176.2° | 33.3° |
| C08 | N07 | C06 | C05 | 3.1° | 146.7° |
| N07 | C08 | C10 | H1 | 40.7° | 60.1° |
| N07 | C08 | C10 | H2 | 78.5° | 59.9° |
| C06 | N07 | C08 | O09 | 0.7° | 5.2° |
| N07 | C06 | C20 | C05 | 179.3° | 180.0° |
| N07 | C06 | C20 | C21 | 179.7° | 180.0° |
| N07 | C06 | C05 | C04 | 179.7° | 180.0° |
| N07 | C06 | C20 | H8 | 0.3° | 0.2° |
| N07 | C06 | C05 | H16 | 0.3° | 0.0° |
| O09 | C08 | C10 | H1 | 139.5° | 120.0° |
| O09 | C08 | C10 | H2 | 101.3° | 120.0° |
| O09 | C08 | N07 | H17 | 179.3° | 174.8° |
| C06 | C20 | C21 | H8 | 180.0° | 179.7° |
| C06 | C20 | C21 | C03 | 0.0° | 0.1° |
| C20 | C06 | C05 | C04 | 0.4° | 0.0° |
| C06 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C06 | C05 | H16 | 179.6° | 180.0° |
| C20 | C06 | N07 | H17 | 3.8° | 146.7° |
| C21 | C20 | C06 | C05 | 0.3° | 0.0° |
| C20 | C21 | C03 | H9 | 180.0° | 179.9° |
| C20 | C21 | C03 | C04 | 0.2° | 0.1° |
| C20 | C21 | C03 | C02 | 179.7° | 180.0° |
| C06 | C05 | C04 | H16 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C20 | H8 | 179.6° | 179.7° |
| C06 | C05 | C04 | H15 | 179.9° | 180.0° |
| C05 | C06 | N07 | H17 | 176.9° | 33.3° |
| C21 | C03 | C02 | C01 | 84.5° | 90.0° |
| C21 | C03 | C04 | C05 | 0.2° | 0.1° |
| C21 | C03 | C04 | C02 | 179.5° | 179.9° |
| C03 | C21 | C20 | H8 | 179.9° | 179.8° |
| C21 | C03 | C02 | H13 | 35.7° | 30.0° |
| C21 | C03 | C02 | H14 | 155.3° | 150.1° |
| C21 | C03 | C04 | H15 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 95.0° | 90.0° |
| C01 | C02 | C03 | H13 | 120.2° | 120.0° |
| C01 | C02 | C03 | H14 | 120.2° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | H13 | H14 | 119.3° | 120.1° |
| C05 | C04 | C03 | H15 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.7° | 180.0° |
| C04 | C03 | C21 | H9 | 179.8° | 180.0° |
| C04 | C03 | C02 | H13 | 144.8° | 150.0° |
| C04 | C03 | C02 | H14 | 25.3° | 30.0° |
| C03 | C04 | C05 | H16 | 179.9° | 180.0° |
| C02 | C03 | C21 | H9 | 0.3° | 0.1° |
| C03 | C02 | C01 | H10 | 180.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 60.0° |
| C03 | C02 | C01 | H12 | 60.0° | 180.0° |
| C03 | C02 | H13 | H14 | 119.3° | 120.0° |
| C02 | C03 | C04 | H15 | 0.3° | 0.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C20 | C21 | H9 | 0.0° | 0.3° |
| H10 | C01 | H11 | H12 | 119.9° | 120.0° |
| H10 | C01 | C02 | H13 | 59.8° | 59.9° |
| H10 | C01 | C02 | H14 | 59.8° | 180.0° |
| H11 | C01 | C02 | H13 | 60.2° | 180.0° |
| H11 | C01 | C02 | H14 | 179.8° | 59.9° |
| H12 | C01 | C02 | H13 | 179.8° | 60.1° |
| H12 | C01 | C02 | H14 | 60.2° | 60.0° |
| H15 | C04 | C05 | H16 | 0.1° | 0.0° |
