A1EWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C12 | doub | 1.32Å | 1.31Å | Aromatic |
| N11 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.52Å | |
| C07 | O14 | doub | 1.22Å | 1.18Å | |
| C07 | N06 | sing | 1.35Å | 1.44Å | |
| O01 | C02 | doub | 1.22Å | 1.17Å | |
| N06 | C05 | sing | 1.38Å | 1.45Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C05 | C04 | doub | 1.37Å | 1.43Å | Aromatic |
| C05 | S15 | sing | 1.70Å | 1.62Å | Aromatic |
| C04 | C17 | sing | 1.45Å | 1.54Å | Aromatic |
| S15 | C16 | sing | 1.76Å | 1.61Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.52Å | 1.54Å | |
| C16 | C28 | sing | 1.52Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C28 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | C27 | sing | 1.53Å | 1.52Å | |
| C21 | C26 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| O25 | C22 | doub | 1.21Å | 1.18Å | |
| C22 | O23 | sing | 1.34Å | 1.39Å | |
| O23 | C24 | sing | 1.45Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N03 | H12 | sing | 0.97Å | 1.00Å | |
| N03 | H13 | sing | 0.97Å | 1.00Å | |
| N06 | H14 | sing | 0.97Å | 1.00Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N11 | C10 | 120.6° | 122.1° |
| N11 | C12 | C13 | 121.3° | 120.9° |
| N11 | C12 | H16 | 119.4° | 119.6° |
| N11 | C10 | C09 | 122.0° | 120.9° |
| N11 | C10 | H1 | 119.0° | 119.5° |
| C12 | C13 | C08 | 119.0° | 119.0° |
| C12 | C13 | H2 | 120.5° | 120.5° |
| C13 | C12 | H16 | 119.3° | 119.6° |
| C10 | C09 | C08 | 118.2° | 119.0° |
| C09 | C10 | H1 | 119.0° | 119.5° |
| C10 | C09 | H15 | 120.9° | 120.5° |
| C13 | C08 | C09 | 118.8° | 118.1° |
| C13 | C08 | C07 | 118.4° | 120.9° |
| C08 | C13 | H2 | 120.5° | 120.5° |
| C09 | C08 | C07 | 122.8° | 120.9° |
| C08 | C09 | H15 | 120.8° | 120.5° |
| C08 | C07 | O14 | 121.2° | 120.0° |
| C08 | C07 | N06 | 117.4° | 120.0° |
| O14 | C07 | N06 | 121.4° | 120.0° |
| C07 | N06 | C05 | 126.9° | 120.0° |
| C07 | N06 | H14 | 116.6° | 120.0° |
| O01 | C02 | N03 | 118.1° | 120.0° |
| O01 | C02 | C04 | 120.1° | 120.0° |
| N06 | C05 | C04 | 126.4° | 124.7° |
| N06 | C05 | S15 | 125.6° | 124.6° |
| C05 | N06 | H14 | 116.6° | 120.0° |
| N03 | C02 | C04 | 121.7° | 120.0° |
| C02 | N03 | H12 | 120.0° | 120.0° |
| C02 | N03 | H13 | 120.0° | 120.0° |
| C02 | C04 | C05 | 125.4° | 123.3° |
| C02 | C04 | C17 | 125.6° | 123.4° |
| C04 | C05 | S15 | 107.8° | 110.7° |
| C05 | C04 | C17 | 109.0° | 113.4° |
| C05 | S15 | C16 | 104.3° | 92.7° |
| C04 | C17 | C16 | 112.4° | 112.4° |
| C04 | C17 | C18 | 124.8° | 124.1° |
| S15 | C16 | C17 | 106.4° | 110.8° |
| S15 | C16 | C28 | 132.3° | 124.9° |
| C16 | C17 | C18 | 122.7° | 123.5° |
| C17 | C16 | C28 | 120.9° | 124.3° |
| C17 | C18 | C19 | 111.4° | 108.8° |
| C17 | C18 | H17 | 109.0° | 109.6° |
| C17 | C18 | H18 | 109.0° | 109.6° |
| C16 | C28 | C20 | 112.2° | 108.7° |
| C16 | C28 | H10 | 108.8° | 109.6° |
| C16 | C28 | H11 | 108.8° | 109.8° |
| C18 | C19 | C20 | 111.4° | 109.2° |
| C19 | C18 | H17 | 109.0° | 109.6° |
| C19 | C18 | H18 | 109.0° | 109.6° |
| C18 | C19 | H19 | 109.0° | 109.5° |
| C18 | C19 | H20 | 109.0° | 109.5° |
| C28 | C20 | C19 | 110.0° | 109.0° |
| C28 | C20 | C21 | 114.7° | 109.5° |
| C28 | C20 | H3 | 108.1° | 109.6° |
| C20 | C28 | H10 | 108.8° | 109.6° |
| C20 | C28 | H11 | 108.8° | 109.6° |
| C19 | C20 | C21 | 107.9° | 109.5° |
| C19 | C20 | H3 | 108.1° | 109.7° |
| C20 | C19 | H19 | 109.0° | 109.5° |
| C20 | C19 | H20 | 109.0° | 109.5° |
| C20 | C21 | C27 | 111.4° | 109.4° |
| C20 | C21 | C26 | 109.4° | 109.5° |
| C20 | C21 | C22 | 111.1° | 109.4° |
| C21 | C20 | H3 | 107.8° | 109.5° |
| C27 | C21 | C26 | 106.9° | 109.5° |
| C27 | C21 | C22 | 109.1° | 109.5° |
| C21 | C27 | H21 | 109.5° | 109.5° |
| C21 | C27 | H22 | 109.5° | 109.4° |
| C21 | C27 | H23 | 109.4° | 109.5° |
| C26 | C21 | C22 | 108.9° | 109.5° |
| C21 | C26 | H7 | 109.5° | 109.5° |
| C21 | C26 | H8 | 109.5° | 109.5° |
| C21 | C26 | H9 | 109.4° | 109.5° |
| C21 | C22 | O25 | 120.8° | 120.0° |
| C21 | C22 | O23 | 119.5° | 120.0° |
| O25 | C22 | O23 | 119.7° | 120.0° |
| C22 | O23 | C24 | 114.0° | 117.0° |
| O23 | C24 | H4 | 109.5° | 109.4° |
| O23 | C24 | H5 | 109.5° | 109.5° |
| O23 | C24 | H6 | 109.5° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H4 | C24 | H6 | 109.5° | 109.4° |
| H5 | C24 | H6 | 109.4° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.6° |
| H12 | N03 | H13 | 120.0° | 120.0° |
| H17 | C18 | H18 | 109.5° | 109.7° |
| H19 | C19 | H20 | 109.5° | 109.6° |
| H21 | C27 | H22 | 109.4° | 109.5° |
| H21 | C27 | H23 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C12 | N11 | C10 | C09 | 0.2° | 0.1° |
| N11 | C12 | C13 | C08 | 0.2° | 0.2° |
| C12 | N11 | C10 | H1 | 179.8° | 179.7° |
| N11 | C12 | C13 | H2 | 179.8° | 179.7° |
| C10 | N11 | C12 | C13 | 0.4° | 0.1° |
| N11 | C10 | C09 | H1 | 180.0° | 179.8° |
| N11 | C10 | C09 | C08 | 0.1° | 0.2° |
| N11 | C10 | C09 | H15 | 179.9° | 179.8° |
| C10 | N11 | C12 | H16 | 179.6° | 180.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.5° |
| C12 | C13 | C08 | C09 | 0.1° | 0.5° |
| C12 | C13 | C08 | C07 | 179.9° | 179.5° |
| C10 | C09 | C08 | C13 | 0.2° | 0.5° |
| C10 | C09 | C08 | H15 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 179.7° | 179.5° |
| C13 | C08 | C09 | C07 | 179.9° | 180.0° |
| C13 | C08 | C07 | O14 | 107.0° | 0.0° |
| C13 | C08 | C07 | N06 | 71.8° | 180.0° |
| C13 | C08 | C09 | H15 | 179.8° | 179.5° |
| C08 | C13 | C12 | H16 | 179.7° | 179.7° |
| C09 | C08 | C07 | O14 | 73.0° | 180.0° |
| C09 | C08 | C07 | N06 | 108.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C08 | C13 | H2 | 179.9° | 179.9° |
| C08 | C07 | O14 | N06 | 178.7° | 180.0° |
| C08 | C07 | N06 | C05 | 177.6° | 180.0° |
| C07 | C08 | C13 | H2 | 0.1° | 0.0° |
| C08 | C07 | N06 | H14 | 2.4° | 0.0° |
| C07 | C08 | C09 | H15 | 0.3° | 0.5° |
| O14 | C07 | N06 | C05 | 1.1° | 0.0° |
| O14 | C07 | N06 | H14 | 178.9° | 180.0° |
| C07 | N06 | C05 | H14 | 180.0° | 180.0° |
| C07 | N06 | C05 | C04 | 65.4° | 180.0° |
| C07 | N06 | C05 | S15 | 119.5° | 0.0° |
| O01 | C02 | N03 | C04 | 179.4° | 180.0° |
| O01 | C02 | C04 | C05 | 12.4° | 90.0° |
| O01 | C02 | C04 | C17 | 167.2° | 90.0° |
| O01 | C02 | N03 | H12 | 0.0° | 0.0° |
| O01 | C02 | N03 | H13 | 180.0° | 180.0° |
| N06 | C05 | C04 | C02 | 3.6° | 0.0° |
| N06 | C05 | C04 | S15 | 175.8° | 180.0° |
| N06 | C05 | C04 | C17 | 176.8° | 180.0° |
| N06 | C05 | S15 | C16 | 178.5° | 179.9° |
| N03 | C02 | C04 | C05 | 167.0° | 90.1° |
| N03 | C02 | C04 | C17 | 13.4° | 90.0° |
| C02 | N03 | H12 | H13 | 180.0° | 180.0° |
| C02 | C04 | C05 | C17 | 179.7° | 180.0° |
| C02 | C04 | C05 | S15 | 179.3° | 180.0° |
| C02 | C04 | C17 | C16 | 178.4° | 179.9° |
| C02 | C04 | C17 | C18 | 0.2° | 0.2° |
| C04 | C02 | N03 | H12 | 179.4° | 180.0° |
| C04 | C02 | N03 | H13 | 0.6° | 0.0° |
| C04 | C05 | S15 | C16 | 2.6° | 0.0° |
| C05 | C04 | C17 | C16 | 1.3° | 0.0° |
| C05 | C04 | C17 | C18 | 179.5° | 179.7° |
| C04 | C05 | N06 | H14 | 114.6° | 0.1° |
| S15 | C05 | C04 | C17 | 1.0° | 0.0° |
| C05 | S15 | C16 | C17 | 3.4° | 0.0° |
| C05 | S15 | C16 | C28 | 175.7° | 179.8° |
| S15 | C05 | N06 | H14 | 60.5° | 180.0° |
| C04 | C17 | C16 | S15 | 3.0° | 0.0° |
| C04 | C17 | C16 | C18 | 178.2° | 179.7° |
| C04 | C17 | C16 | C28 | 176.4° | 179.8° |
| C04 | C17 | C18 | C19 | 166.4° | 163.2° |
| C04 | C17 | C18 | H17 | 73.4° | 77.0° |
| C04 | C17 | C18 | H18 | 46.1° | 43.4° |
| S15 | C16 | C17 | C28 | 173.4° | 179.8° |
| S15 | C16 | C17 | C18 | 178.8° | 179.7° |
| S15 | C16 | C28 | C20 | 158.6° | 163.0° |
| S15 | C16 | C28 | H10 | 81.0° | 43.3° |
| S15 | C16 | C28 | H11 | 38.2° | 77.0° |
| C16 | C17 | C18 | C19 | 11.6° | 17.2° |
| C17 | C16 | C28 | C20 | 12.8° | 16.8° |
| C17 | C16 | C28 | H10 | 107.6° | 136.5° |
| C17 | C16 | C28 | H11 | 133.2° | 103.1° |
| C16 | C17 | C18 | H17 | 108.7° | 102.7° |
| C16 | C17 | C18 | H18 | 131.9° | 137.0° |
| C18 | C17 | C16 | C28 | 5.4° | 0.1° |
| C17 | C18 | C19 | H17 | 120.3° | 119.8° |
| C17 | C18 | C19 | H18 | 120.3° | 119.8° |
| C17 | C18 | C19 | C20 | 46.5° | 50.7° |
| C17 | C18 | H17 | H18 | 119.1° | 120.3° |
| C17 | C18 | C19 | H19 | 166.8° | 69.3° |
| C17 | C18 | C19 | H20 | 73.7° | 170.5° |
| C16 | C28 | C20 | H10 | 120.4° | 119.7° |
| C16 | C28 | C20 | H11 | 120.4° | 120.0° |
| C16 | C28 | C20 | C19 | 47.0° | 50.1° |
| C16 | C28 | C20 | C21 | 168.9° | 169.9° |
| C16 | C28 | C20 | H3 | 70.9° | 69.9° |
| C16 | C28 | H10 | H11 | 118.8° | 120.5° |
| C18 | C19 | C20 | C28 | 66.1° | 70.4° |
| C18 | C19 | C20 | H19 | 120.3° | 119.9° |
| C18 | C19 | C20 | H20 | 120.3° | 119.9° |
| C18 | C19 | C20 | C21 | 168.0° | 169.8° |
| C18 | C19 | C20 | H3 | 51.7° | 49.6° |
| C19 | C18 | H17 | H18 | 119.1° | 120.4° |
| C18 | C19 | H19 | H20 | 119.1° | 120.2° |
| C28 | C20 | C19 | C21 | 125.9° | 119.8° |
| C28 | C20 | C19 | H3 | 117.8° | 120.0° |
| C28 | C20 | C21 | H3 | 120.4° | 120.2° |
| C28 | C20 | C21 | C27 | 76.8° | 60.2° |
| C28 | C20 | C21 | C26 | 41.1° | 59.8° |
| C28 | C20 | C21 | C22 | 161.3° | 179.8° |
| C20 | C28 | H10 | H11 | 118.8° | 120.3° |
| C28 | C20 | C19 | H19 | 173.6° | 49.5° |
| C28 | C20 | C19 | H20 | 54.2° | 169.7° |
| C19 | C20 | C21 | H3 | 116.5° | 120.3° |
| C19 | C20 | C21 | C27 | 46.2° | 179.7° |
| C19 | C20 | C21 | C26 | 164.2° | 59.7° |
| C19 | C20 | C21 | C22 | 75.6° | 60.3° |
| C19 | C20 | C28 | H10 | 73.4° | 169.8° |
| C19 | C20 | C28 | H11 | 167.4° | 69.9° |
| C20 | C19 | C18 | H17 | 73.7° | 69.1° |
| C20 | C19 | C18 | H18 | 166.9° | 170.5° |
| C20 | C19 | H19 | H20 | 119.1° | 120.1° |
| C20 | C21 | C27 | C26 | 119.4° | 120.0° |
| C20 | C21 | C27 | C22 | 123.0° | 120.0° |
| C20 | C21 | C26 | C22 | 121.5° | 120.0° |
| C20 | C21 | C22 | O25 | 7.8° | 0.0° |
| C20 | C21 | C22 | O23 | 172.2° | 180.0° |
| C20 | C21 | C26 | H7 | 180.0° | 60.0° |
| C20 | C21 | C26 | H8 | 60.0° | 180.0° |
| C20 | C21 | C26 | H9 | 60.0° | 60.0° |
| C21 | C20 | C28 | H10 | 48.5° | 70.4° |
| C21 | C20 | C28 | H11 | 70.8° | 49.9° |
| C21 | C20 | C19 | H19 | 47.8° | 70.3° |
| C21 | C20 | C19 | H20 | 71.7° | 49.9° |
| C20 | C21 | C27 | H21 | 180.0° | 60.0° |
| C20 | C21 | C27 | H22 | 60.0° | 180.0° |
| C20 | C21 | C27 | H23 | 60.0° | 60.0° |
| C27 | C21 | C26 | C22 | 117.7° | 120.0° |
| C27 | C21 | C22 | O25 | 131.0° | 120.0° |
| C27 | C21 | C22 | O23 | 49.0° | 60.1° |
| C27 | C21 | C20 | H3 | 162.7° | 60.0° |
| C27 | C21 | C26 | H7 | 59.3° | 60.0° |
| C27 | C21 | C26 | H8 | 60.8° | 60.0° |
| C27 | C21 | C26 | H9 | 179.3° | 180.0° |
| C21 | C27 | H21 | H22 | 120.0° | 120.0° |
| C21 | C27 | H21 | H23 | 120.0° | 120.0° |
| C21 | C27 | H22 | H23 | 120.0° | 120.0° |
| C26 | C21 | C22 | O25 | 112.6° | 119.9° |
| C26 | C21 | C22 | O23 | 67.3° | 60.0° |
| C26 | C21 | C20 | H3 | 79.3° | 180.0° |
| C21 | C26 | H7 | H8 | 120.0° | 120.0° |
| C21 | C26 | H7 | H9 | 120.0° | 120.0° |
| C21 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C21 | C27 | H21 | 60.6° | 180.0° |
| C26 | C21 | C27 | H22 | 179.4° | 60.0° |
| C26 | C21 | C27 | H23 | 59.4° | 60.0° |
| C21 | C22 | O25 | O23 | 179.9° | 179.9° |
| C21 | C22 | O23 | C24 | 90.1° | 180.0° |
| C22 | C21 | C20 | H3 | 40.9° | 60.0° |
| C22 | C21 | C26 | H7 | 58.5° | 180.0° |
| C22 | C21 | C26 | H8 | 178.5° | 60.1° |
| C22 | C21 | C26 | H9 | 61.5° | 60.0° |
| C22 | C21 | C27 | H21 | 57.0° | 60.0° |
| C22 | C21 | C27 | H22 | 63.0° | 60.1° |
| C22 | C21 | C27 | H23 | 177.0° | 180.0° |
| O25 | C22 | O23 | C24 | 89.9° | 0.1° |
| C22 | O23 | C24 | H4 | 180.0° | 180.0° |
| C22 | O23 | C24 | H5 | 60.0° | 60.0° |
| C22 | O23 | C24 | H6 | 60.0° | 60.1° |
| O23 | C24 | H4 | H5 | 120.0° | 120.0° |
| O23 | C24 | H4 | H6 | 120.0° | 120.0° |
| O23 | C24 | H5 | H6 | 120.0° | 120.1° |
| H1 | C10 | C09 | H15 | 0.1° | 0.0° |
| H2 | C13 | C12 | H16 | 0.3° | 0.3° |
| H3 | C20 | C28 | H10 | 168.8° | 49.8° |
| H3 | C20 | C28 | H11 | 49.5° | 170.1° |
| H3 | C20 | C19 | H19 | 68.6° | 169.5° |
| H3 | C20 | C19 | H20 | 172.0° | 70.3° |
| H4 | C24 | H5 | H6 | 120.0° | 120.0° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H17 | C18 | C19 | H19 | 46.5° | 170.9° |
| H17 | C18 | C19 | H20 | 166.0° | 50.7° |
| H18 | C18 | C19 | H19 | 72.9° | 50.5° |
| H18 | C18 | C19 | H20 | 46.6° | 69.7° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
