A1ECY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL28 | C27 | sing | 1.74Å | 1.78Å | |
| C29 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| CL01 | C02 | sing | 1.74Å | 1.77Å | |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.40Å | 1.48Å | |
| O19 | S07 | doub | 1.42Å | 1.45Å | |
| O20 | S07 | doub | 1.42Å | 1.46Å | |
| N04 | C05 | sing | 1.39Å | 1.48Å | |
| S07 | N08 | sing | 1.66Å | 1.72Å | |
| S07 | C06 | sing | 1.76Å | 1.83Å | |
| N08 | C09 | sing | 1.40Å | 1.48Å | |
| C05 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | N24 | sing | 1.32Å | 1.31Å | Aromatic |
| C06 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N24 | C23 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| O15 | C16 | sing | 1.45Å | 1.42Å | |
| O15 | C14 | sing | 1.35Å | 1.42Å | |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.55Å | |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | O17 | doub | 1.21Å | 1.18Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å | |
| N08 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL28 | C27 | C29 | 119.3° | 119.9° |
| CL28 | C27 | C26 | 119.5° | 119.9° |
| C27 | C29 | C02 | 118.4° | 120.0° |
| C29 | C27 | C26 | 121.2° | 120.2° |
| C27 | C29 | H13 | 120.8° | 120.0° |
| C29 | C02 | CL01 | 118.8° | 120.0° |
| C29 | C02 | C03 | 121.0° | 119.9° |
| C02 | C29 | H13 | 120.8° | 120.0° |
| CL01 | C02 | C03 | 120.2° | 120.0° |
| C27 | C26 | C25 | 120.1° | 120.1° |
| C27 | C26 | H4 | 119.9° | 120.0° |
| C02 | C03 | C25 | 120.2° | 119.8° |
| C02 | C03 | N04 | 117.6° | 120.1° |
| C26 | C25 | C03 | 119.0° | 120.0° |
| C25 | C26 | H4 | 119.9° | 120.0° |
| C26 | C25 | H12 | 120.5° | 120.1° |
| C25 | C03 | N04 | 122.2° | 120.1° |
| C03 | C25 | H12 | 120.5° | 120.0° |
| C03 | N04 | C05 | 126.3° | 120.0° |
| C03 | N04 | H14 | 116.8° | 120.1° |
| O19 | S07 | O20 | 104.1° | 123.1° |
| O19 | S07 | N08 | 109.9° | 106.4° |
| O19 | S07 | C06 | 112.8° | 106.5° |
| O20 | S07 | N08 | 111.9° | 106.4° |
| O20 | S07 | C06 | 111.3° | 106.4° |
| N04 | C05 | C06 | 117.2° | 119.7° |
| N04 | C05 | N24 | 122.8° | 119.7° |
| C05 | N04 | H14 | 116.8° | 120.0° |
| N08 | S07 | C06 | 106.9° | 107.2° |
| S07 | N08 | C09 | 122.2° | 120.0° |
| S07 | N08 | H15 | 106.2° | 120.0° |
| S07 | C06 | C05 | 118.2° | 120.5° |
| S07 | C06 | C21 | 119.8° | 120.4° |
| N08 | C09 | C10 | 123.1° | 120.0° |
| N08 | C09 | C18 | 116.8° | 120.0° |
| C09 | N08 | H15 | 106.2° | 120.0° |
| C06 | C05 | N24 | 120.1° | 120.6° |
| C05 | C06 | C21 | 122.0° | 119.1° |
| C05 | N24 | C23 | 120.3° | 121.6° |
| C06 | C21 | C22 | 116.3° | 118.5° |
| C06 | C21 | H2 | 121.9° | 120.8° |
| C10 | C09 | C18 | 120.1° | 120.0° |
| C09 | C10 | C11 | 119.4° | 120.3° |
| C09 | C10 | H1 | 120.3° | 119.9° |
| C09 | C18 | C13 | 120.5° | 119.8° |
| C09 | C18 | H10 | 119.7° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C11 | C10 | H1 | 120.3° | 119.9° |
| C10 | C11 | H5 | 119.8° | 119.9° |
| N24 | C23 | C22 | 122.7° | 120.9° |
| N24 | C23 | H11 | 118.7° | 119.5° |
| C18 | C13 | C12 | 120.4° | 119.8° |
| C18 | C13 | C14 | 117.2° | 120.1° |
| C13 | C18 | H10 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.1° | 120.0° |
| C12 | C11 | H5 | 119.8° | 119.9° |
| C11 | C12 | H6 | 120.5° | 120.0° |
| C21 | C22 | C23 | 118.7° | 119.3° |
| C22 | C21 | H2 | 121.9° | 120.7° |
| C21 | C22 | H3 | 120.6° | 120.3° |
| C16 | O15 | C14 | 115.1° | 117.0° |
| O15 | C16 | H7 | 109.5° | 109.4° |
| O15 | C16 | H8 | 109.5° | 109.5° |
| O15 | C16 | H9 | 109.4° | 109.4° |
| O15 | C14 | C13 | 118.9° | 120.0° |
| O15 | C14 | O17 | 120.8° | 120.0° |
| C12 | C13 | C14 | 122.4° | 120.1° |
| C13 | C12 | H6 | 120.4° | 120.1° |
| C13 | C14 | O17 | 120.4° | 120.0° |
| C23 | C22 | H3 | 120.7° | 120.3° |
| C22 | C23 | H11 | 118.7° | 119.6° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL28 | C27 | C29 | C26 | 179.4° | 179.9° |
| CL28 | C27 | C29 | C02 | 179.6° | 180.0° |
| CL28 | C27 | C26 | C25 | 179.8° | 180.0° |
| CL28 | C27 | C26 | H4 | 0.2° | 0.3° |
| CL28 | C27 | C29 | H13 | 0.3° | 0.0° |
| C27 | C29 | C02 | H13 | 180.0° | 180.0° |
| C27 | C29 | C02 | CL01 | 179.9° | 179.8° |
| C27 | C29 | C02 | C03 | 0.5° | 0.3° |
| C29 | C27 | C26 | C25 | 0.5° | 0.1° |
| C29 | C27 | C26 | H4 | 179.5° | 179.7° |
| C29 | C02 | CL01 | C03 | 179.4° | 179.5° |
| C02 | C29 | C27 | C26 | 1.0° | 0.1° |
| C29 | C02 | C03 | C25 | 0.5° | 0.5° |
| C29 | C02 | C03 | N04 | 179.5° | 180.0° |
| CL01 | C02 | C03 | C25 | 178.8° | 180.0° |
| CL01 | C02 | C03 | N04 | 0.1° | 0.5° |
| CL01 | C02 | C29 | H13 | 0.1° | 0.3° |
| C27 | C26 | C25 | H4 | 180.0° | 179.6° |
| C27 | C26 | C25 | C03 | 0.6° | 0.3° |
| C27 | C26 | C25 | H12 | 179.4° | 179.7° |
| C26 | C27 | C29 | H13 | 179.0° | 180.0° |
| C02 | C03 | C25 | C26 | 1.1° | 0.5° |
| C02 | C03 | C25 | N04 | 178.9° | 179.5° |
| C02 | C03 | N04 | C05 | 157.3° | 153.5° |
| C02 | C03 | C25 | H12 | 178.9° | 179.5° |
| C03 | C02 | C29 | H13 | 179.5° | 179.8° |
| C02 | C03 | N04 | H14 | 22.7° | 26.4° |
| C26 | C25 | C03 | H12 | 180.0° | 180.0° |
| C26 | C25 | C03 | N04 | 179.9° | 180.0° |
| C25 | C03 | N04 | C05 | 23.8° | 27.0° |
| C03 | C25 | C26 | H4 | 179.4° | 180.0° |
| C25 | C03 | N04 | H14 | 156.2° | 153.1° |
| C03 | N04 | C05 | H14 | 180.0° | 180.0° |
| C03 | N04 | C05 | C06 | 170.6° | 178.8° |
| C03 | N04 | C05 | N24 | 10.5° | 0.8° |
| N04 | C03 | C25 | H12 | 0.0° | 0.0° |
| O19 | S07 | O20 | N08 | 118.7° | 122.9° |
| O19 | S07 | O20 | C06 | 121.8° | 123.0° |
| O19 | S07 | N08 | C06 | 122.8° | 113.6° |
| O19 | S07 | N08 | C09 | 155.4° | 53.6° |
| O19 | S07 | C06 | C05 | 75.4° | 173.7° |
| O19 | S07 | C06 | C21 | 104.7° | 6.4° |
| O19 | S07 | N08 | H15 | 82.9° | 126.4° |
| O20 | S07 | N08 | C06 | 122.1° | 113.5° |
| O20 | S07 | N08 | C09 | 40.2° | 173.5° |
| O20 | S07 | C06 | C05 | 41.2° | 53.4° |
| O20 | S07 | C06 | C21 | 138.7° | 126.6° |
| O20 | S07 | N08 | H15 | 161.9° | 6.5° |
| N04 | C05 | C06 | S07 | 0.9° | 0.0° |
| N04 | C05 | C06 | N24 | 178.9° | 179.5° |
| N04 | C05 | C06 | C21 | 179.0° | 180.0° |
| N04 | C05 | N24 | C23 | 179.6° | 179.7° |
| S07 | N08 | C09 | H15 | 121.8° | 180.0° |
| N08 | S07 | C06 | C05 | 163.6° | 60.1° |
| N08 | S07 | C06 | C21 | 16.2° | 119.9° |
| S07 | N08 | C09 | C10 | 12.1° | 43.0° |
| S07 | N08 | C09 | C18 | 167.5° | 137.0° |
| C06 | S07 | N08 | C09 | 81.9° | 60.0° |
| S07 | C06 | C05 | C21 | 179.8° | 180.0° |
| S07 | C06 | C05 | N24 | 179.8° | 179.5° |
| S07 | C06 | C21 | C22 | 179.7° | 180.0° |
| S07 | C06 | C21 | H2 | 0.4° | 0.3° |
| C06 | S07 | N08 | H15 | 39.9° | 120.0° |
| N08 | C09 | C10 | C18 | 179.5° | 180.0° |
| N08 | C09 | C10 | C11 | 179.9° | 180.0° |
| N08 | C09 | C18 | C13 | 179.8° | 179.5° |
| N08 | C09 | C10 | H1 | 0.1° | 0.3° |
| N08 | C09 | C18 | H10 | 0.2° | 0.1° |
| C06 | C05 | N24 | C23 | 0.8° | 0.8° |
| C05 | C06 | C21 | C22 | 0.5° | 0.0° |
| C05 | C06 | C21 | H2 | 179.5° | 179.7° |
| C06 | C05 | N04 | H14 | 9.4° | 1.2° |
| N24 | C05 | C06 | C21 | 0.1° | 0.5° |
| C05 | N24 | C23 | C22 | 0.9° | 0.5° |
| C05 | N24 | C23 | H11 | 179.1° | 179.5° |
| N24 | C05 | N04 | H14 | 169.5° | 179.2° |
| C06 | C21 | C22 | H2 | 180.0° | 179.7° |
| C06 | C21 | C22 | C23 | 0.4° | 0.2° |
| C06 | C21 | C22 | H3 | 179.6° | 179.8° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C18 | C13 | 0.6° | 0.5° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C09 | C10 | C11 | H5 | 179.7° | 179.6° |
| C10 | C09 | C18 | H10 | 179.4° | 180.0° |
| C10 | C09 | N08 | H15 | 109.7° | 137.0° |
| C18 | C09 | C10 | C11 | 0.3° | 0.0° |
| C09 | C18 | C13 | H10 | 180.0° | 179.5° |
| C09 | C18 | C13 | C12 | 0.2° | 0.8° |
| C09 | C18 | C13 | C14 | 179.4° | 179.7° |
| C18 | C09 | C10 | H1 | 179.6° | 179.7° |
| C18 | C09 | N08 | H15 | 70.7° | 43.0° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H6 | 179.3° | 179.5° |
| N24 | C23 | C22 | C21 | 0.3° | 0.0° |
| N24 | C23 | C22 | H11 | 180.0° | 180.0° |
| N24 | C23 | C22 | H3 | 179.7° | 180.0° |
| C18 | C13 | C12 | C11 | 0.4° | 0.5° |
| C18 | C13 | C14 | O15 | 13.9° | 179.5° |
| C18 | C13 | C12 | C14 | 179.7° | 179.5° |
| C18 | C13 | C14 | O17 | 165.4° | 0.5° |
| C18 | C13 | C12 | H6 | 179.6° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.7° | 180.0° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | H11 | 179.7° | 180.0° |
| C16 | O15 | C14 | C13 | 167.9° | 180.0° |
| C16 | O15 | C14 | O17 | 12.8° | 0.0° |
| O15 | C16 | H7 | H8 | 120.0° | 120.0° |
| O15 | C16 | H7 | H9 | 120.0° | 119.9° |
| O15 | C16 | H8 | H9 | 120.0° | 120.0° |
| O15 | C14 | C13 | C12 | 166.4° | 0.0° |
| O15 | C14 | C13 | O17 | 179.3° | 180.0° |
| C14 | O15 | C16 | H7 | 180.0° | 60.0° |
| C14 | O15 | C16 | H8 | 60.0° | 60.0° |
| C14 | O15 | C16 | H9 | 60.0° | 180.0° |
| C12 | C13 | C14 | O17 | 14.3° | 180.0° |
| C13 | C12 | C11 | H5 | 179.3° | 179.9° |
| C12 | C13 | C18 | H10 | 179.7° | 179.7° |
| C14 | C13 | C12 | H6 | 0.0° | 0.5° |
| C14 | C13 | C18 | H10 | 0.6° | 0.2° |
| C23 | C22 | C21 | H2 | 179.6° | 180.0° |
| H1 | C10 | C11 | H5 | 0.3° | 0.1° |
| H2 | C21 | C22 | H3 | 0.4° | 0.0° |
| H3 | C22 | C23 | H11 | 0.3° | 0.0° |
| H4 | C26 | C25 | H12 | 0.6° | 0.1° |
| H5 | C11 | C12 | H6 | 0.7° | 0.6° |
| H7 | C16 | H8 | H9 | 120.0° | 120.1° |
