A1EWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C21 | sing | 1.53Å | 1.52Å | |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | S15 | sing | 1.76Å | 1.67Å | Aromatic |
| C17 | C04 | sing | 1.46Å | 1.50Å | Aromatic |
| S15 | C05 | sing | 1.75Å | 1.66Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.42Å | Aromatic |
| C04 | C02 | sing | 1.46Å | 1.53Å | |
| C05 | N06 | sing | 1.38Å | 1.44Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C02 | N03 | sing | 1.35Å | 1.45Å | |
| N06 | C07 | sing | 1.35Å | 1.44Å | |
| O14 | C07 | doub | 1.22Å | 1.19Å | |
| C07 | C08 | sing | 1.48Å | 1.52Å | |
| C08 | C09 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N06 | H11 | sing | 0.97Å | 1.00Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C21 | C23 | 107.2° | 109.5° |
| C24 | C21 | C22 | 107.5° | 109.5° |
| C24 | C21 | C20 | 115.0° | 109.5° |
| C21 | C24 | H6 | 109.5° | 109.5° |
| C21 | C24 | H7 | 109.5° | 109.5° |
| C21 | C24 | H8 | 109.5° | 109.5° |
| C23 | C21 | C22 | 109.7° | 109.5° |
| C23 | C21 | C20 | 109.0° | 109.5° |
| C21 | C23 | H16 | 109.5° | 109.5° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.5° |
| C22 | C21 | C20 | 108.4° | 109.5° |
| C21 | C22 | H3 | 109.5° | 109.5° |
| C21 | C22 | H4 | 109.5° | 109.4° |
| C21 | C22 | H5 | 109.5° | 109.5° |
| C21 | C20 | C19 | 122.3° | 119.9° |
| C21 | C20 | C25 | 118.3° | 120.0° |
| C19 | C20 | C25 | 119.4° | 120.1° |
| C20 | C19 | C18 | 120.0° | 120.2° |
| C20 | C19 | H15 | 120.0° | 119.9° |
| C20 | C25 | C16 | 120.6° | 120.4° |
| C20 | C25 | H19 | 119.7° | 119.7° |
| C19 | C18 | C17 | 120.0° | 120.5° |
| C19 | C18 | H14 | 120.0° | 119.8° |
| C18 | C19 | H15 | 120.0° | 119.9° |
| C25 | C16 | C17 | 118.8° | 119.7° |
| C25 | C16 | S15 | 134.1° | 129.9° |
| C16 | C25 | H19 | 119.7° | 119.8° |
| C18 | C17 | C16 | 121.3° | 119.0° |
| C18 | C17 | C04 | 124.4° | 128.8° |
| C17 | C18 | H14 | 120.0° | 119.8° |
| C17 | C16 | S15 | 107.1° | 110.4° |
| C16 | C17 | C04 | 114.3° | 112.2° |
| C16 | S15 | C05 | 99.8° | 92.7° |
| C17 | C04 | C05 | 109.5° | 113.7° |
| C17 | C04 | C02 | 127.2° | 123.2° |
| S15 | C05 | C04 | 109.2° | 111.0° |
| S15 | C05 | N06 | 134.0° | 124.5° |
| C05 | C04 | C02 | 123.3° | 123.1° |
| C04 | C05 | N06 | 116.8° | 124.5° |
| C04 | C02 | O01 | 120.1° | 120.0° |
| C04 | C02 | N03 | 119.4° | 120.0° |
| C05 | N06 | C07 | 120.9° | 120.0° |
| C05 | N06 | H11 | 119.5° | 120.0° |
| O01 | C02 | N03 | 120.5° | 120.0° |
| C02 | N03 | H9 | 120.0° | 120.1° |
| C02 | N03 | H10 | 120.0° | 120.0° |
| N06 | C07 | O14 | 121.2° | 120.0° |
| N06 | C07 | C08 | 117.0° | 120.0° |
| C07 | N06 | H11 | 119.6° | 120.0° |
| O14 | C07 | C08 | 121.7° | 120.0° |
| C07 | C08 | C09 | 120.7° | 120.9° |
| C07 | C08 | C13 | 119.4° | 120.9° |
| C09 | C08 | C13 | 120.0° | 118.1° |
| C08 | C09 | C10 | 117.9° | 119.0° |
| C08 | C09 | H12 | 121.0° | 120.5° |
| C08 | C13 | C12 | 118.1° | 119.0° |
| C08 | C13 | H2 | 121.0° | 120.5° |
| C09 | C10 | N11 | 121.4° | 120.9° |
| C09 | C10 | H1 | 119.3° | 119.6° |
| C10 | C09 | H12 | 121.1° | 120.4° |
| C13 | C12 | N11 | 121.4° | 120.9° |
| C12 | C13 | H2 | 121.0° | 120.5° |
| C13 | C12 | H13 | 119.3° | 119.6° |
| C10 | N11 | C12 | 121.2° | 122.1° |
| N11 | C10 | H1 | 119.3° | 119.6° |
| N11 | C12 | H13 | 119.3° | 119.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H3 | C22 | H5 | 109.4° | 109.5° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.4° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H9 | N03 | H10 | 120.0° | 119.9° |
| H16 | C23 | H17 | 109.4° | 109.5° |
| H16 | C23 | H18 | 109.4° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C21 | C23 | C22 | 116.4° | 120.0° |
| C24 | C21 | C23 | C20 | 125.1° | 120.0° |
| C24 | C21 | C22 | C20 | 124.9° | 120.0° |
| C24 | C21 | C20 | C19 | 2.8° | 120.0° |
| C24 | C21 | C20 | C25 | 177.5° | 59.7° |
| C24 | C21 | C22 | H3 | 180.0° | 60.0° |
| C24 | C21 | C22 | H4 | 60.0° | 60.0° |
| C24 | C21 | C22 | H5 | 60.0° | 180.0° |
| C21 | C24 | H6 | H7 | 120.0° | 120.0° |
| C21 | C24 | H6 | H8 | 120.0° | 120.0° |
| C21 | C24 | H7 | H8 | 120.0° | 120.1° |
| C24 | C21 | C23 | H16 | 180.0° | 180.0° |
| C24 | C21 | C23 | H17 | 60.0° | 59.9° |
| C24 | C21 | C23 | H18 | 60.0° | 60.0° |
| C23 | C21 | C22 | C20 | 118.9° | 120.0° |
| C23 | C21 | C20 | C19 | 123.1° | 120.0° |
| C23 | C21 | C20 | C25 | 57.1° | 60.3° |
| C23 | C21 | C22 | H3 | 63.8° | 180.0° |
| C23 | C21 | C22 | H4 | 56.2° | 60.0° |
| C23 | C21 | C22 | H5 | 176.2° | 60.0° |
| C23 | C21 | C24 | H6 | 180.0° | 60.0° |
| C23 | C21 | C24 | H7 | 60.0° | 60.0° |
| C23 | C21 | C24 | H8 | 60.0° | 180.0° |
| C21 | C23 | H16 | H17 | 120.0° | 120.0° |
| C21 | C23 | H16 | H18 | 120.0° | 120.0° |
| C21 | C23 | H17 | H18 | 120.0° | 120.0° |
| C22 | C21 | C20 | C19 | 117.6° | 0.0° |
| C22 | C21 | C20 | C25 | 62.2° | 179.7° |
| C21 | C22 | H3 | H4 | 120.0° | 119.9° |
| C21 | C22 | H3 | H5 | 120.0° | 120.0° |
| C21 | C22 | H4 | H5 | 120.0° | 120.0° |
| C22 | C21 | C24 | H6 | 62.2° | 180.0° |
| C22 | C21 | C24 | H7 | 57.8° | 60.0° |
| C22 | C21 | C24 | H8 | 177.9° | 60.0° |
| C22 | C21 | C23 | H16 | 63.6° | 60.0° |
| C22 | C21 | C23 | H17 | 176.4° | 60.1° |
| C22 | C21 | C23 | H18 | 56.4° | 180.0° |
| C21 | C20 | C19 | C25 | 179.8° | 179.6° |
| C21 | C20 | C19 | C18 | 179.9° | 180.0° |
| C21 | C20 | C25 | C16 | 179.9° | 180.0° |
| C20 | C21 | C22 | H3 | 55.1° | 60.0° |
| C20 | C21 | C22 | H4 | 175.1° | 180.0° |
| C20 | C21 | C22 | H5 | 64.9° | 60.0° |
| C20 | C21 | C24 | H6 | 58.7° | 60.0° |
| C20 | C21 | C24 | H7 | 178.7° | 180.0° |
| C20 | C21 | C24 | H8 | 61.3° | 60.0° |
| C21 | C20 | C19 | H15 | 0.1° | 0.4° |
| C20 | C21 | C23 | H16 | 54.9° | 60.0° |
| C20 | C21 | C23 | H17 | 65.1° | 180.0° |
| C20 | C21 | C23 | H18 | 174.9° | 60.0° |
| C21 | C20 | C25 | H19 | 0.1° | 0.3° |
| C20 | C19 | C18 | H15 | 180.0° | 179.6° |
| C19 | C20 | C25 | C16 | 0.1° | 0.4° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H14 | 179.9° | 180.0° |
| C19 | C20 | C25 | H19 | 179.9° | 180.0° |
| C25 | C20 | C19 | C18 | 0.2° | 0.4° |
| C20 | C25 | C16 | H19 | 180.0° | 179.7° |
| C20 | C25 | C16 | C17 | 0.0° | 0.1° |
| C20 | C25 | C16 | S15 | 179.9° | 179.9° |
| C25 | C20 | C19 | H15 | 179.8° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | C04 | 180.0° | 180.0° |
| C25 | C16 | C17 | C18 | 0.0° | 0.3° |
| C25 | C16 | C17 | S15 | 180.0° | 180.0° |
| C25 | C16 | C17 | C04 | 180.0° | 180.0° |
| C25 | C16 | S15 | C05 | 179.8° | 180.0° |
| C18 | C17 | C16 | C04 | 180.0° | 179.7° |
| C18 | C17 | C16 | S15 | 180.0° | 179.7° |
| C18 | C17 | C04 | C05 | 179.9° | 179.7° |
| C18 | C17 | C04 | C02 | 0.0° | 0.3° |
| C17 | C18 | C19 | H15 | 179.9° | 179.6° |
| C17 | C16 | S15 | C05 | 0.1° | 0.0° |
| C16 | C17 | C04 | C05 | 0.1° | 0.0° |
| C16 | C17 | C04 | C02 | 179.9° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.7° |
| C17 | C16 | C25 | H19 | 180.0° | 179.7° |
| S15 | C16 | C17 | C04 | 0.0° | 0.0° |
| C16 | S15 | C05 | C04 | 0.2° | 0.0° |
| C16 | S15 | C05 | N06 | 179.6° | 180.0° |
| S15 | C16 | C25 | H19 | 0.0° | 0.3° |
| C17 | C04 | C05 | S15 | 0.2° | 0.0° |
| C17 | C04 | C05 | C02 | 179.9° | 180.0° |
| C17 | C04 | C05 | N06 | 179.7° | 180.0° |
| C17 | C04 | C02 | O01 | 60.4° | 90.0° |
| C17 | C04 | C02 | N03 | 119.9° | 89.9° |
| C04 | C17 | C18 | H14 | 0.0° | 0.0° |
| S15 | C05 | C04 | N06 | 179.5° | 180.0° |
| S15 | C05 | C04 | C02 | 179.9° | 180.0° |
| S15 | C05 | N06 | C07 | 79.5° | 0.1° |
| S15 | C05 | N06 | H11 | 100.5° | 180.0° |
| C05 | C04 | C02 | O01 | 119.6° | 90.0° |
| C05 | C04 | C02 | N03 | 60.2° | 90.0° |
| C04 | C05 | N06 | C07 | 99.9° | 180.0° |
| C04 | C05 | N06 | H11 | 80.1° | 0.1° |
| C02 | C04 | C05 | N06 | 0.3° | 0.0° |
| C04 | C02 | O01 | N03 | 179.7° | 179.9° |
| C04 | C02 | N03 | H9 | 179.7° | 180.0° |
| C04 | C02 | N03 | H10 | 0.3° | 0.1° |
| C05 | N06 | C07 | H11 | 180.0° | 179.9° |
| C05 | N06 | C07 | O14 | 1.7° | 0.0° |
| C05 | N06 | C07 | C08 | 175.2° | 180.0° |
| O01 | C02 | N03 | H9 | 0.0° | 0.1° |
| O01 | C02 | N03 | H10 | 180.0° | 180.0° |
| C02 | N03 | H9 | H10 | 180.0° | 180.0° |
| N06 | C07 | O14 | C08 | 176.7° | 180.0° |
| N06 | C07 | C08 | C09 | 50.8° | 180.0° |
| N06 | C07 | C08 | C13 | 128.1° | 0.5° |
| O14 | C07 | C08 | C09 | 132.4° | 0.0° |
| O14 | C07 | C08 | C13 | 48.7° | 179.5° |
| O14 | C07 | N06 | H11 | 178.3° | 179.9° |
| C07 | C08 | C09 | C13 | 178.9° | 179.5° |
| C07 | C08 | C09 | C10 | 179.6° | 180.0° |
| C07 | C08 | C13 | C12 | 179.7° | 179.8° |
| C07 | C08 | C13 | H2 | 0.3° | 0.3° |
| C08 | C07 | N06 | H11 | 4.9° | 0.1° |
| C07 | C08 | C09 | H12 | 0.4° | 0.0° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C09 | C08 | C13 | C12 | 0.8° | 0.7° |
| C08 | C09 | C10 | N11 | 0.5° | 0.0° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | C08 | C13 | H2 | 179.2° | 179.8° |
| C13 | C08 | C09 | C10 | 0.8° | 0.5° |
| C08 | C13 | C12 | H2 | 180.0° | 179.5° |
| C08 | C13 | C12 | N11 | 0.5° | 0.5° |
| C13 | C08 | C09 | H12 | 179.2° | 179.5° |
| C08 | C13 | C12 | H13 | 179.5° | 180.0° |
| C09 | C10 | N11 | H1 | 180.0° | 179.7° |
| C09 | C10 | N11 | C12 | 0.1° | 0.3° |
| C13 | C12 | N11 | C10 | 0.1° | 0.1° |
| C13 | C12 | N11 | H13 | 180.0° | 179.6° |
| N11 | C10 | C09 | H12 | 179.5° | 180.0° |
| C10 | N11 | C12 | H13 | 179.9° | 179.5° |
| C12 | N11 | C10 | H1 | 179.9° | 180.0° |
| N11 | C12 | C13 | H2 | 179.5° | 180.0° |
| H1 | C10 | C09 | H12 | 0.4° | 0.3° |
| H2 | C13 | C12 | H13 | 0.4° | 0.5° |
| H3 | C22 | H4 | H5 | 120.0° | 120.0° |
| H6 | C24 | H7 | H8 | 120.0° | 119.9° |
| H14 | C18 | C19 | H15 | 0.1° | 0.4° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |






