A1CQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S11 | C12 | sing | 1.77Å | 1.73Å | |
| S11 | C10 | sing | 1.82Å | 1.70Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C20 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C18 | N19 | sing | 1.39Å | 1.59Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | N19 | sing | 1.33Å | 1.55Å | |
| C20 | O21 | doub | 1.21Å | 1.19Å | |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C22 | C04 | sing | 1.54Å | 1.48Å | |
| C22 | N06 | sing | 1.48Å | 1.50Å | |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | N01 | sing | 1.35Å | 1.45Å | |
| C04 | C05 | sing | 1.54Å | 1.49Å | |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| N06 | C07 | sing | 1.35Å | 1.45Å | |
| N06 | C05 | sing | 1.48Å | 1.49Å | |
| C07 | O08 | doub | 1.21Å | 1.19Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | S11 | C10 | 108.9° | 101.8° |
| S11 | C12 | C13 | 121.0° | 120.0° |
| S11 | C12 | C18 | 118.1° | 119.5° |
| S11 | C10 | C20 | 113.7° | 108.6° |
| S11 | C10 | C09 | 106.7° | 109.6° |
| S11 | C10 | H1 | 107.6° | 109.7° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C13 | C12 | C18 | 120.8° | 120.6° |
| C12 | C13 | H2 | 120.1° | 120.1° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C14 | C13 | H2 | 120.1° | 120.0° |
| C13 | C14 | H11 | 120.4° | 120.0° |
| C12 | C18 | N19 | 120.5° | 122.0° |
| C12 | C18 | C17 | 119.4° | 119.0° |
| O03 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | N01 | 120.4° | 120.0° |
| C14 | C15 | C17 | 120.8° | 120.4° |
| C14 | C15 | CL16 | 119.6° | 119.8° |
| C15 | C14 | H11 | 120.4° | 120.1° |
| C20 | C10 | C09 | 109.4° | 109.6° |
| C10 | C20 | N19 | 115.4° | 123.0° |
| C10 | C20 | O21 | 122.0° | 118.4° |
| C20 | C10 | H1 | 109.7° | 109.6° |
| C10 | C09 | C07 | 112.5° | 109.5° |
| C09 | C10 | H1 | 109.7° | 109.6° |
| C10 | C09 | H9 | 108.7° | 109.5° |
| C10 | C09 | H10 | 108.7° | 109.5° |
| N19 | C18 | C17 | 120.1° | 119.1° |
| C18 | N19 | C20 | 123.1° | 126.3° |
| C18 | N19 | H14 | 118.5° | 116.9° |
| C18 | C17 | C15 | 119.9° | 120.3° |
| C18 | C17 | H3 | 120.0° | 119.9° |
| N19 | C20 | O21 | 122.7° | 118.5° |
| C20 | N19 | H14 | 118.5° | 116.9° |
| C17 | C15 | CL16 | 119.6° | 119.8° |
| C15 | C17 | H3 | 120.1° | 119.8° |
| C04 | C22 | N06 | 89.6° | 86.2° |
| C22 | C04 | C02 | 112.0° | 113.8° |
| C22 | C04 | C05 | 89.9° | 86.3° |
| C04 | C22 | H4 | 114.2° | 113.8° |
| C04 | C22 | H5 | 114.2° | 113.8° |
| C22 | C04 | H6 | 113.6° | 113.7° |
| C22 | N06 | C07 | 135.7° | 134.5° |
| C22 | N06 | C05 | 89.1° | 91.0° |
| N06 | C22 | H4 | 114.2° | 113.8° |
| N06 | C22 | H5 | 114.2° | 113.8° |
| C04 | C02 | N01 | 119.8° | 120.0° |
| C02 | C04 | C05 | 113.1° | 113.7° |
| C02 | C04 | H6 | 112.8° | 113.0° |
| C02 | N01 | H12 | 120.0° | 120.0° |
| C02 | N01 | H13 | 120.0° | 120.0° |
| C04 | C05 | N06 | 89.6° | 86.2° |
| C05 | C04 | H6 | 113.5° | 113.8° |
| C04 | C05 | H7 | 114.2° | 113.8° |
| C04 | C05 | H8 | 114.2° | 113.8° |
| C09 | C07 | N06 | 119.4° | 120.0° |
| C09 | C07 | O08 | 120.4° | 120.0° |
| C07 | C09 | H9 | 108.7° | 109.5° |
| C07 | C09 | H10 | 108.7° | 109.5° |
| C07 | N06 | C05 | 135.2° | 134.6° |
| N06 | C07 | O08 | 120.2° | 120.1° |
| N06 | C05 | H7 | 114.2° | 113.8° |
| N06 | C05 | H8 | 114.2° | 113.8° |
| H4 | C22 | H5 | 109.4° | 113.0° |
| H7 | C05 | H8 | 109.5° | 113.0° |
| H9 | C09 | H10 | 109.5° | 109.4° |
| H12 | N01 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S11 | C12 | C13 | C18 | 179.6° | 179.6° |
| S11 | C12 | C13 | C14 | 179.9° | 179.1° |
| C12 | S11 | C10 | C20 | 51.3° | 45.2° |
| C12 | S11 | C10 | C09 | 69.3° | 74.6° |
| S11 | C12 | C18 | N19 | 0.1° | 1.3° |
| S11 | C12 | C18 | C17 | 180.0° | 178.9° |
| C12 | S11 | C10 | H1 | 173.1° | 165.0° |
| S11 | C12 | C13 | H2 | 0.1° | 0.9° |
| C10 | S11 | C12 | C13 | 146.5° | 150.1° |
| C10 | S11 | C12 | C18 | 33.1° | 30.3° |
| S11 | C10 | C20 | C09 | 119.1° | 119.7° |
| S11 | C10 | C20 | H1 | 120.5° | 119.9° |
| S11 | C10 | C09 | H1 | 116.3° | 120.5° |
| S11 | C10 | C20 | N19 | 35.7° | 38.8° |
| S11 | C10 | C20 | O21 | 144.8° | 141.3° |
| S11 | C10 | C09 | C07 | 171.7° | 65.9° |
| S11 | C10 | C09 | H9 | 51.3° | 54.2° |
| S11 | C10 | C09 | H10 | 67.8° | 174.1° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C12 | C18 | N19 | 179.7° | 179.1° |
| C13 | C12 | C18 | C17 | 0.4° | 0.7° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C14 | C13 | C12 | C18 | 0.3° | 0.5° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C17 | 0.1° | 0.3° |
| C13 | C14 | C15 | CL16 | 180.0° | 179.8° |
| C12 | C18 | N19 | C17 | 179.9° | 179.8° |
| C12 | C18 | N19 | C20 | 19.8° | 16.8° |
| C12 | C18 | C17 | C15 | 0.4° | 0.4° |
| C18 | C12 | C13 | H2 | 179.7° | 179.5° |
| C12 | C18 | C17 | H3 | 179.6° | 179.6° |
| C12 | C18 | N19 | H14 | 160.2° | 163.1° |
| O03 | C02 | C04 | C22 | 28.0° | 0.0° |
| O03 | C02 | C04 | N01 | 179.8° | 180.0° |
| O03 | C02 | C04 | C05 | 127.8° | 96.7° |
| O03 | C02 | C04 | H6 | 101.7° | 131.6° |
| O03 | C02 | N01 | H12 | 0.0° | 180.0° |
| O03 | C02 | N01 | H13 | 180.0° | 0.0° |
| C14 | C15 | C17 | C18 | 0.3° | 0.0° |
| C14 | C15 | C17 | CL16 | 179.9° | 179.9° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C17 | H3 | 179.8° | 179.9° |
| C20 | C10 | C09 | H1 | 120.4° | 120.4° |
| C10 | C20 | N19 | C18 | 0.1° | 5.7° |
| C10 | C20 | N19 | O21 | 179.5° | 179.9° |
| C20 | C10 | C09 | C07 | 64.9° | 175.0° |
| C20 | C10 | C09 | H9 | 174.6° | 65.0° |
| C20 | C10 | C09 | H10 | 55.5° | 55.0° |
| C10 | C20 | N19 | H14 | 179.9° | 174.3° |
| C09 | C10 | C20 | N19 | 83.3° | 81.0° |
| C09 | C10 | C20 | O21 | 96.1° | 99.0° |
| C10 | C09 | C07 | H9 | 120.5° | 120.0° |
| C10 | C09 | C07 | H10 | 120.5° | 120.0° |
| C10 | C09 | C07 | N06 | 45.4° | 180.0° |
| C10 | C09 | C07 | O08 | 134.6° | 0.1° |
| C10 | C09 | H9 | H10 | 118.7° | 120.0° |
| C18 | N19 | C20 | H14 | 180.0° | 180.0° |
| C18 | N19 | C20 | O21 | 179.6° | 174.3° |
| N19 | C18 | C17 | C15 | 179.7° | 179.4° |
| N19 | C18 | C17 | H3 | 0.3° | 0.6° |
| C17 | C18 | N19 | C20 | 160.3° | 163.0° |
| C18 | C17 | C15 | H3 | 180.0° | 180.0° |
| C18 | C17 | C15 | CL16 | 179.9° | 180.0° |
| C17 | C18 | N19 | H14 | 19.7° | 17.1° |
| N19 | C20 | C10 | H1 | 156.3° | 158.7° |
| O21 | C20 | C10 | H1 | 24.3° | 21.4° |
| O21 | C20 | N19 | H14 | 0.4° | 5.6° |
| C17 | C15 | C14 | H11 | 179.8° | 179.8° |
| CL16 | C15 | C17 | H3 | 0.1° | 0.0° |
| CL16 | C15 | C14 | H11 | 0.0° | 0.1° |
| C04 | C22 | N06 | H4 | 116.5° | 114.3° |
| C04 | C22 | N06 | H5 | 116.5° | 114.3° |
| C22 | C04 | C02 | C05 | 99.8° | 96.6° |
| C22 | C04 | C02 | H6 | 129.6° | 131.6° |
| C22 | C04 | C02 | N01 | 151.8° | 180.0° |
| C22 | C04 | C05 | H6 | 115.8° | 114.3° |
| C04 | C22 | N06 | C07 | 169.5° | 155.3° |
| C04 | C22 | N06 | C05 | 10.3° | 24.6° |
| C04 | C22 | H4 | H5 | 129.4° | 131.7° |
| C22 | C04 | C05 | H7 | 126.8° | 90.7° |
| C22 | C04 | C05 | H8 | 106.1° | 138.0° |
| N06 | C22 | C04 | C02 | 104.7° | 137.9° |
| C22 | N06 | C07 | C09 | 0.0° | 180.0° |
| C22 | N06 | C07 | C05 | 179.6° | 180.0° |
| C22 | N06 | C07 | O08 | 180.0° | 0.0° |
| N06 | C22 | H4 | H5 | 129.5° | 131.7° |
| N06 | C22 | C04 | H6 | 126.0° | 90.8° |
| C22 | N06 | C05 | H7 | 126.7° | 89.7° |
| C22 | N06 | C05 | H8 | 106.3° | 138.9° |
| C02 | C04 | C05 | H6 | 130.2° | 131.3° |
| C02 | C04 | C05 | N06 | 103.6° | 137.9° |
| C02 | C04 | C22 | H4 | 138.7° | 107.8° |
| C02 | C04 | C22 | H5 | 11.8° | 23.6° |
| C02 | C04 | C05 | H7 | 12.8° | 23.6° |
| C02 | C04 | C05 | H8 | 139.9° | 107.7° |
| C04 | C02 | N01 | H12 | 179.8° | 0.0° |
| C04 | C02 | N01 | H13 | 0.2° | 180.0° |
| N01 | C02 | C04 | C05 | 52.0° | 83.3° |
| N01 | C02 | C04 | H6 | 78.6° | 48.4° |
| C02 | N01 | H12 | H13 | 180.0° | 180.0° |
| C04 | C05 | N06 | C07 | 169.5° | 155.3° |
| C04 | C05 | N06 | H7 | 116.5° | 114.3° |
| C04 | C05 | N06 | H8 | 116.5° | 114.3° |
| C05 | C04 | C22 | H4 | 106.2° | 137.9° |
| C05 | C04 | C22 | H5 | 126.8° | 90.8° |
| C04 | C05 | H7 | H8 | 129.5° | 131.7° |
| C09 | C07 | N06 | O08 | 180.0° | 179.9° |
| C09 | C07 | N06 | C05 | 179.6° | 0.0° |
| C07 | C09 | C10 | H1 | 55.5° | 54.6° |
| C07 | C09 | H9 | H10 | 118.6° | 120.0° |
| C07 | N06 | C22 | H4 | 74.0° | 41.0° |
| C07 | N06 | C22 | H5 | 53.0° | 90.3° |
| C07 | N06 | C05 | H7 | 53.0° | 90.3° |
| C07 | N06 | C05 | H8 | 74.0° | 41.0° |
| N06 | C07 | C09 | H9 | 75.0° | 60.0° |
| N06 | C07 | C09 | H10 | 165.9° | 60.0° |
| C05 | N06 | C07 | O08 | 0.4° | 179.9° |
| C05 | N06 | C22 | H4 | 106.2° | 139.0° |
| C05 | N06 | C22 | H5 | 126.7° | 89.7° |
| N06 | C05 | C04 | H6 | 126.1° | 90.7° |
| N06 | C05 | H7 | H8 | 129.4° | 131.8° |
| O08 | C07 | C09 | H9 | 104.9° | 120.0° |
| O08 | C07 | C09 | H10 | 14.1° | 120.1° |
| H1 | C10 | C09 | H9 | 65.0° | 174.7° |
| H1 | C10 | C09 | H10 | 175.9° | 65.4° |
| H2 | C13 | C14 | H11 | 0.2° | 0.1° |
| H4 | C22 | C04 | H6 | 9.5° | 23.5° |
| H5 | C22 | C04 | H6 | 117.4° | 154.8° |
| H6 | C04 | C05 | H7 | 117.4° | 154.9° |
| H6 | C04 | C05 | H8 | 9.7° | 23.7° |






