A1EJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N18 | C13 | sing | 1.40Å | 1.45Å | |
| N18 | S19 | sing | 1.66Å | 1.71Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| O20 | S19 | doub | 1.42Å | 1.46Å | |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| S19 | C22 | sing | 1.76Å | 1.81Å | |
| S19 | O21 | doub | 1.42Å | 1.46Å | |
| C16 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.44Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| O17 | C09 | doub | 1.22Å | 1.18Å | |
| C09 | C07 | sing | 1.47Å | 1.50Å | |
| C07 | C06 | doub | 1.37Å | 1.37Å | Aromatic |
| C07 | O08 | sing | 1.35Å | 1.30Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| O08 | C04 | sing | 1.35Å | 1.30Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C02 | sing | 1.46Å | 1.51Å | |
| C02 | O03 | doub | 1.21Å | 1.18Å | |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.5° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.2° |
| C14 | C15 | H1 | 120.1° | 119.9° |
| C15 | C14 | H11 | 119.8° | 120.0° |
| C14 | C13 | N18 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.5° | 119.9° |
| C13 | C14 | H11 | 119.7° | 119.9° |
| C15 | C16 | C11 | 119.2° | 120.0° |
| C16 | C15 | H1 | 120.0° | 119.9° |
| C15 | C16 | H12 | 120.4° | 120.0° |
| C13 | N18 | S19 | 124.1° | 120.0° |
| N18 | C13 | C12 | 120.9° | 120.0° |
| C13 | N18 | H13 | 105.7° | 120.0° |
| N18 | S19 | O20 | 110.2° | 106.5° |
| N18 | S19 | C22 | 113.4° | 107.2° |
| N18 | S19 | O21 | 112.9° | 106.4° |
| S19 | N18 | H13 | 105.7° | 119.9° |
| C13 | C12 | C11 | 120.0° | 119.8° |
| C13 | C12 | H10 | 120.0° | 120.1° |
| O20 | S19 | C22 | 109.3° | 106.4° |
| O20 | S19 | O21 | 99.3° | 123.1° |
| C26 | C27 | C22 | 119.6° | 120.0° |
| C27 | C26 | C25 | 120.0° | 120.0° |
| C27 | C26 | H3 | 120.0° | 120.0° |
| C26 | C27 | H16 | 120.2° | 120.0° |
| C27 | C22 | S19 | 119.9° | 120.0° |
| C27 | C22 | C23 | 120.5° | 120.0° |
| C22 | C27 | H16 | 120.2° | 120.0° |
| C26 | C25 | C24 | 120.2° | 120.1° |
| C25 | C26 | H3 | 120.0° | 120.0° |
| C26 | C25 | H15 | 119.9° | 120.0° |
| C22 | S19 | O21 | 110.8° | 106.4° |
| S19 | C22 | C23 | 119.6° | 120.0° |
| C16 | C11 | C12 | 120.9° | 120.0° |
| C16 | C11 | N10 | 122.6° | 120.0° |
| C11 | C16 | H12 | 120.4° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H14 | 120.1° | 120.0° |
| C12 | C11 | N10 | 116.6° | 120.0° |
| C11 | C12 | H10 | 120.0° | 120.0° |
| C11 | N10 | C09 | 128.9° | 120.0° |
| C11 | N10 | H9 | 115.6° | 120.1° |
| C25 | C24 | C23 | 120.0° | 120.0° |
| C25 | C24 | H2 | 120.0° | 120.0° |
| C24 | C25 | H15 | 119.9° | 119.9° |
| C23 | C24 | H2 | 120.0° | 120.0° |
| C24 | C23 | H14 | 120.1° | 120.0° |
| N10 | C09 | O17 | 126.7° | 120.0° |
| N10 | C09 | C07 | 110.1° | 120.0° |
| C09 | N10 | H9 | 115.5° | 119.9° |
| O17 | C09 | C07 | 123.2° | 120.0° |
| C09 | C07 | C06 | 115.9° | 125.6° |
| C09 | C07 | O08 | 131.8° | 125.7° |
| C06 | C07 | O08 | 112.4° | 108.7° |
| C07 | C06 | C05 | 102.9° | 107.0° |
| C07 | C06 | H8 | 128.6° | 126.5° |
| C07 | O08 | C04 | 108.1° | 109.4° |
| C06 | C05 | C04 | 106.6° | 106.7° |
| C06 | C05 | H7 | 126.7° | 126.6° |
| C05 | C06 | H8 | 128.5° | 126.5° |
| O08 | C04 | C05 | 110.0° | 108.2° |
| O08 | C04 | C02 | 130.7° | 126.0° |
| C05 | C04 | C02 | 119.3° | 125.9° |
| C04 | C05 | H7 | 126.7° | 126.7° |
| C04 | C02 | O03 | 118.1° | 120.1° |
| C04 | C02 | C01 | 123.4° | 120.0° |
| O03 | C02 | C01 | 118.4° | 120.0° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | N18 | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.1° |
| C14 | C15 | C16 | C11 | 0.9° | 0.0° |
| C14 | C15 | C16 | H12 | 179.1° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | N18 | C12 | 179.9° | 179.8° |
| C14 | C13 | N18 | S19 | 167.1° | 46.4° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C13 | C14 | C15 | H1 | 179.6° | 179.9° |
| C14 | C13 | C12 | H10 | 179.5° | 180.0° |
| C14 | C13 | N18 | H13 | 70.9° | 133.5° |
| C15 | C16 | C11 | H12 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 1.2° | 0.0° |
| C15 | C16 | C11 | N10 | 179.5° | 180.0° |
| C16 | C15 | C14 | H11 | 179.6° | 180.0° |
| C13 | N18 | S19 | H13 | 122.0° | 180.0° |
| C13 | N18 | S19 | O20 | 160.8° | 175.2° |
| C13 | N18 | S19 | C22 | 76.3° | 61.7° |
| C13 | N18 | S19 | O21 | 50.8° | 51.8° |
| N18 | C13 | C12 | C11 | 179.6° | 179.7° |
| N18 | C13 | C12 | H10 | 0.4° | 0.2° |
| N18 | C13 | C14 | H11 | 0.1° | 0.2° |
| S19 | N18 | C13 | C12 | 13.0° | 133.7° |
| N18 | S19 | O20 | C22 | 125.3° | 114.1° |
| N18 | S19 | O20 | O21 | 118.7° | 123.0° |
| N18 | S19 | C22 | C27 | 42.1° | 85.0° |
| N18 | S19 | C22 | O21 | 128.2° | 113.6° |
| N18 | S19 | C22 | C23 | 138.7° | 95.4° |
| C13 | C12 | C11 | C16 | 1.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 179.4° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 179.9° |
| C12 | C13 | N18 | H13 | 109.0° | 46.3° |
| O20 | S19 | C22 | C27 | 81.3° | 28.6° |
| O20 | S19 | C22 | O21 | 108.4° | 132.9° |
| O20 | S19 | C22 | C23 | 97.9° | 151.0° |
| O20 | S19 | N18 | H13 | 38.8° | 4.8° |
| C26 | C27 | C22 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | H3 | 180.0° | 179.2° |
| C26 | C27 | C22 | S19 | 179.6° | 179.7° |
| C26 | C27 | C22 | C23 | 0.4° | 0.0° |
| C27 | C26 | C25 | C24 | 0.1° | 0.8° |
| C27 | C26 | C25 | H15 | 179.9° | 179.2° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C27 | C22 | S19 | C23 | 179.2° | 179.7° |
| C27 | C22 | S19 | O21 | 170.2° | 161.5° |
| C27 | C22 | C23 | C24 | 0.5° | 0.3° |
| C22 | C27 | C26 | H3 | 179.9° | 179.7° |
| C27 | C22 | C23 | H14 | 179.5° | 179.8° |
| C26 | C25 | C24 | H15 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.6° |
| C26 | C25 | C24 | H2 | 179.9° | 179.5° |
| C25 | C26 | C27 | H16 | 179.9° | 179.5° |
| S19 | C22 | C23 | C24 | 179.7° | 180.0° |
| C22 | S19 | N18 | H13 | 161.7° | 118.4° |
| S19 | C22 | C23 | H14 | 0.3° | 0.1° |
| S19 | C22 | C27 | H16 | 0.4° | 0.3° |
| O21 | S19 | C22 | C23 | 10.5° | 18.2° |
| O21 | S19 | N18 | H13 | 71.2° | 128.1° |
| C16 | C11 | C12 | N10 | 178.4° | 180.0° |
| C16 | C11 | N10 | C09 | 27.0° | 146.6° |
| C11 | C16 | C15 | H1 | 179.1° | 179.9° |
| C16 | C11 | N10 | H9 | 153.0° | 33.3° |
| C16 | C11 | C12 | H10 | 179.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C22 | C23 | C24 | H2 | 179.7° | 179.9° |
| C23 | C22 | C27 | H16 | 179.6° | 179.9° |
| C12 | C11 | N10 | C09 | 154.7° | 33.4° |
| C12 | C11 | N10 | H9 | 25.3° | 146.6° |
| C12 | C11 | C16 | H12 | 178.8° | 180.0° |
| C11 | N10 | C09 | H9 | 180.0° | 179.9° |
| C11 | N10 | C09 | O17 | 1.1° | 5.1° |
| C11 | N10 | C09 | C07 | 179.6° | 174.8° |
| N10 | C11 | C12 | H10 | 0.6° | 0.0° |
| N10 | C11 | C16 | H12 | 0.5° | 0.1° |
| C25 | C24 | C23 | H2 | 180.0° | 180.0° |
| C24 | C25 | C26 | H3 | 179.9° | 180.0° |
| C25 | C24 | C23 | H14 | 179.8° | 179.9° |
| C23 | C24 | C25 | H15 | 179.9° | 179.4° |
| N10 | C09 | O17 | C07 | 178.3° | 179.9° |
| N10 | C09 | C07 | C06 | 5.9° | 180.0° |
| N10 | C09 | C07 | O08 | 172.8° | 0.2° |
| O17 | C09 | C07 | C06 | 175.5° | 0.0° |
| O17 | C09 | C07 | O08 | 5.8° | 179.7° |
| O17 | C09 | N10 | H9 | 178.9° | 174.8° |
| C09 | C07 | C06 | O08 | 178.9° | 179.8° |
| C09 | C07 | C06 | C05 | 179.0° | 180.0° |
| C09 | C07 | O08 | C04 | 179.1° | 179.8° |
| C09 | C07 | C06 | H8 | 1.0° | 0.0° |
| C07 | C09 | N10 | H9 | 0.4° | 5.2° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C06 | C07 | O08 | C04 | 0.4° | 0.4° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H7 | 179.7° | 180.0° |
| O08 | C07 | C06 | C05 | 0.1° | 0.2° |
| C07 | O08 | C04 | C05 | 0.6° | 0.4° |
| C07 | O08 | C04 | C02 | 179.0° | 179.9° |
| O08 | C07 | C06 | H8 | 179.9° | 179.7° |
| C06 | C05 | C04 | O08 | 0.5° | 0.2° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.2° | 180.0° |
| O08 | C04 | C05 | C02 | 178.7° | 179.8° |
| O08 | C04 | C02 | O03 | 132.0° | 179.7° |
| O08 | C04 | C02 | C01 | 49.2° | 0.3° |
| O08 | C04 | C05 | H7 | 179.4° | 179.8° |
| C05 | C04 | C02 | O03 | 46.4° | 0.0° |
| C05 | C04 | C02 | C01 | 132.4° | 180.0° |
| C04 | C05 | C06 | H8 | 179.8° | 180.0° |
| C04 | C02 | O03 | C01 | 178.8° | 180.0° |
| C04 | C02 | C01 | H4 | 178.8° | 90.0° |
| C04 | C02 | C01 | H5 | 58.8° | 29.9° |
| C04 | C02 | C01 | H6 | 61.2° | 150.0° |
| C02 | C04 | C05 | H7 | 0.8° | 0.0° |
| O03 | C02 | C01 | H4 | 0.0° | 90.1° |
| O03 | C02 | C01 | H5 | 120.0° | 150.0° |
| O03 | C02 | C01 | H6 | 120.0° | 29.9° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| H1 | C15 | C14 | H11 | 0.4° | 0.1° |
| H1 | C15 | C16 | H12 | 0.9° | 0.0° |
| H2 | C24 | C23 | H14 | 0.3° | 0.1° |
| H2 | C24 | C25 | H15 | 0.0° | 0.5° |
| H3 | C26 | C25 | H15 | 0.1° | 0.0° |
| H3 | C26 | C27 | H16 | 0.1° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C05 | C06 | H8 | 0.3° | 0.0° |
