O9J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C27 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | S19 | sing | 1.76Å | 1.81Å | |
| F04 | C03 | sing | 1.35Å | 1.33Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| O21 | S19 | doub | 1.42Å | 1.44Å | |
| C03 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| S19 | O20 | doub | 1.42Å | 1.44Å | |
| S19 | N18 | sing | 1.66Å | 1.66Å | |
| C08 | C07 | doub | 1.40Å | 1.40Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.41Å | |
| N17 | C15 | sing | 1.35Å | 1.45Å | |
| C05 | C15 | sing | 1.48Å | 1.56Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | O16 | doub | 1.22Å | 1.22Å | |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.52Å | |
| C14 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.32Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | 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 | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | C23 | 120.1° | 120.1° |
| C25 | C24 | H2 | 119.9° | 119.9° |
| C24 | C25 | H13 | 119.8° | 120.0° |
| C25 | C26 | C27 | 119.3° | 120.0° |
| C25 | C26 | H3 | 120.3° | 120.0° |
| C26 | C25 | H13 | 119.8° | 120.0° |
| C24 | C23 | C22 | 119.2° | 120.0° |
| C23 | C24 | H2 | 119.9° | 120.0° |
| C24 | C23 | H12 | 120.4° | 120.1° |
| C26 | C27 | C22 | 120.3° | 120.0° |
| C27 | C26 | H3 | 120.3° | 120.0° |
| C26 | C27 | H14 | 119.8° | 120.0° |
| C23 | C22 | C27 | 120.6° | 120.0° |
| C23 | C22 | S19 | 119.1° | 120.0° |
| C22 | C23 | H12 | 120.4° | 120.0° |
| C01 | C02 | C03 | 118.2° | 119.9° |
| C01 | C02 | C08 | 121.8° | 119.9° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C27 | C22 | S19 | 120.3° | 120.0° |
| C22 | C27 | H14 | 119.9° | 120.0° |
| C22 | S19 | O21 | 108.3° | 106.5° |
| C22 | S19 | O20 | 111.1° | 106.4° |
| C22 | S19 | N18 | 111.1° | 107.2° |
| F04 | C03 | C02 | 118.5° | 119.9° |
| F04 | C03 | C05 | 120.6° | 120.0° |
| C03 | C02 | C08 | 120.0° | 120.2° |
| C02 | C03 | C05 | 120.9° | 120.0° |
| C02 | C08 | C07 | 118.6° | 120.2° |
| C02 | C08 | H8 | 120.7° | 119.9° |
| O21 | S19 | O20 | 102.4° | 123.1° |
| O21 | S19 | N18 | 110.4° | 106.4° |
| C03 | C05 | C15 | 119.9° | 120.1° |
| C03 | C05 | C06 | 119.5° | 119.8° |
| O20 | S19 | N18 | 113.2° | 106.4° |
| S19 | N18 | N17 | 120.9° | 120.0° |
| S19 | N18 | H16 | 106.5° | 120.0° |
| C08 | C07 | C06 | 121.2° | 120.0° |
| C08 | C07 | C09 | 122.0° | 120.0° |
| C07 | C08 | H8 | 120.7° | 119.9° |
| N18 | N17 | C15 | 123.1° | 120.0° |
| N18 | N17 | H15 | 118.5° | 120.0° |
| N17 | N18 | H16 | 106.5° | 120.0° |
| N17 | C15 | C05 | 115.5° | 120.0° |
| N17 | C15 | O16 | 122.5° | 120.0° |
| C15 | N17 | H15 | 118.4° | 120.0° |
| C15 | C05 | C06 | 120.5° | 120.1° |
| C05 | C15 | O16 | 122.0° | 120.0° |
| C05 | C06 | C07 | 119.7° | 119.8° |
| C05 | C06 | H7 | 120.1° | 120.1° |
| C06 | C07 | C09 | 116.8° | 120.0° |
| C07 | C06 | H7 | 120.1° | 120.1° |
| C07 | C09 | C14 | 119.9° | 119.7° |
| C07 | C09 | N10 | 116.8° | 119.8° |
| C09 | C14 | C13 | 116.5° | 119.1° |
| C14 | C09 | N10 | 123.3° | 120.5° |
| C09 | C14 | H11 | 121.8° | 120.5° |
| C14 | C13 | C12 | 118.4° | 118.5° |
| C14 | C13 | H1 | 120.8° | 120.8° |
| C13 | C14 | H11 | 121.8° | 120.4° |
| C09 | N10 | C11 | 122.3° | 121.6° |
| C13 | C12 | C11 | 120.7° | 119.3° |
| C12 | C13 | H1 | 120.8° | 120.7° |
| C13 | C12 | H10 | 119.6° | 120.3° |
| N10 | C11 | C12 | 118.8° | 120.9° |
| N10 | C11 | H9 | 120.6° | 119.5° |
| C12 | C11 | H9 | 120.6° | 119.6° |
| C11 | C12 | H10 | 119.7° | 120.3° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H13 | 180.0° | 179.7° |
| C25 | C24 | C23 | H2 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | H3 | 179.8° | 179.7° |
| C25 | C24 | C23 | H12 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.3° |
| C25 | C26 | C27 | H3 | 180.0° | 180.0° |
| C25 | C26 | C27 | C22 | 0.0° | 0.0° |
| C26 | C25 | C24 | H2 | 179.8° | 179.7° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C24 | C23 | C22 | H12 | 180.0° | 179.9° |
| C24 | C23 | C22 | C27 | 0.1° | 0.3° |
| C24 | C23 | C22 | S19 | 179.1° | 180.0° |
| C23 | C24 | C25 | H13 | 179.8° | 180.0° |
| C26 | C27 | C22 | C23 | 0.1° | 0.3° |
| C26 | C27 | C22 | H14 | 180.0° | 180.0° |
| C26 | C27 | C22 | S19 | 179.2° | 180.0° |
| C27 | C26 | C25 | H13 | 179.8° | 180.0° |
| C23 | C22 | C27 | S19 | 179.1° | 179.6° |
| C23 | C22 | S19 | O21 | 55.2° | 23.5° |
| C23 | C22 | S19 | O20 | 166.9° | 156.4° |
| C23 | C22 | S19 | N18 | 66.2° | 90.1° |
| C22 | C23 | C24 | H2 | 180.0° | 179.9° |
| C23 | C22 | C27 | H14 | 179.9° | 179.7° |
| C01 | C02 | C03 | F04 | 0.2° | 0.0° |
| C01 | C02 | C03 | C08 | 179.1° | 179.8° |
| C01 | C02 | C03 | C05 | 178.9° | 180.0° |
| C01 | C02 | C08 | C07 | 180.0° | 179.7° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C08 | H8 | 0.0° | 0.0° |
| C27 | C22 | S19 | O21 | 123.8° | 156.1° |
| C27 | C22 | S19 | O20 | 12.1° | 23.2° |
| C27 | C22 | S19 | N18 | 114.8° | 90.3° |
| C22 | C27 | C26 | H3 | 180.0° | 180.0° |
| C27 | C22 | C23 | H12 | 179.9° | 179.7° |
| C22 | S19 | O21 | O20 | 117.4° | 123.0° |
| C22 | S19 | O21 | N18 | 121.8° | 114.1° |
| C22 | S19 | O20 | N18 | 125.7° | 114.1° |
| C22 | S19 | N18 | N17 | 73.3° | 59.9° |
| S19 | C22 | C23 | H12 | 0.8° | 0.1° |
| S19 | C22 | C27 | H14 | 0.8° | 0.0° |
| C22 | S19 | N18 | H16 | 165.1° | 120.0° |
| F04 | C03 | C02 | C05 | 178.7° | 180.0° |
| F04 | C03 | C02 | C08 | 178.8° | 179.8° |
| F04 | C03 | C05 | C15 | 3.5° | 0.0° |
| F04 | C03 | C05 | C06 | 179.9° | 180.0° |
| C03 | C02 | C08 | C07 | 1.0° | 0.5° |
| C02 | C03 | C05 | C15 | 177.8° | 180.0° |
| C02 | C03 | C05 | C06 | 1.2° | 0.0° |
| C03 | C02 | C01 | H4 | 89.5° | 90.0° |
| C03 | C02 | C01 | H5 | 150.4° | 150.0° |
| C03 | C02 | C01 | H6 | 30.5° | 30.1° |
| C03 | C02 | C08 | H8 | 179.1° | 179.8° |
| C08 | C02 | C03 | C05 | 0.1° | 0.2° |
| C02 | C08 | C07 | H8 | 180.0° | 179.7° |
| C02 | C08 | C07 | C06 | 1.0° | 0.5° |
| C02 | C08 | C07 | C09 | 180.0° | 179.7° |
| C08 | C02 | C01 | H4 | 89.5° | 90.3° |
| C08 | C02 | C01 | H5 | 30.5° | 29.7° |
| C08 | C02 | C01 | H6 | 150.5° | 149.7° |
| O21 | S19 | O20 | N18 | 118.8° | 122.9° |
| O21 | S19 | N18 | N17 | 46.8° | 173.6° |
| O21 | S19 | N18 | H16 | 74.7° | 6.4° |
| C03 | C05 | C15 | N17 | 42.5° | 179.9° |
| C03 | C05 | C15 | C06 | 176.6° | 180.0° |
| C03 | C05 | C15 | O16 | 139.9° | 0.0° |
| C03 | C05 | C06 | C07 | 1.1° | 0.0° |
| C03 | C05 | C06 | H7 | 178.9° | 180.0° |
| O20 | S19 | N18 | N17 | 161.0° | 53.6° |
| O20 | S19 | N18 | H16 | 39.4° | 126.5° |
| S19 | N18 | N17 | H16 | 121.6° | 179.9° |
| S19 | N18 | N17 | C15 | 103.4° | 125.0° |
| S19 | N18 | N17 | H15 | 76.7° | 54.9° |
| C08 | C07 | C06 | C05 | 0.0° | 0.3° |
| C08 | C07 | C06 | C09 | 179.0° | 179.8° |
| C08 | C07 | C09 | C14 | 47.2° | 174.7° |
| C08 | C07 | C09 | N10 | 133.2° | 5.3° |
| C08 | C07 | C06 | H7 | 180.0° | 179.8° |
| N18 | N17 | C15 | H15 | 180.0° | 179.9° |
| N18 | N17 | C15 | C05 | 179.1° | 180.0° |
| N18 | N17 | C15 | O16 | 1.6° | 0.1° |
| N17 | C15 | C05 | O16 | 177.6° | 179.9° |
| N17 | C15 | C05 | C06 | 134.1° | 0.0° |
| C15 | N17 | N18 | H16 | 18.2° | 55.1° |
| C15 | C05 | C06 | C07 | 177.7° | 180.0° |
| C15 | C05 | C06 | H7 | 2.3° | 0.0° |
| C05 | C15 | N17 | H15 | 0.9° | 0.1° |
| C06 | C05 | C15 | O16 | 43.5° | 179.9° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C05 | C06 | C07 | C09 | 179.1° | 180.0° |
| O16 | C15 | N17 | H15 | 178.4° | 180.0° |
| C06 | C07 | C09 | C14 | 133.7° | 5.1° |
| C06 | C07 | C09 | N10 | 45.9° | 175.0° |
| C06 | C07 | C08 | H8 | 179.0° | 179.8° |
| C07 | C09 | C14 | N10 | 179.5° | 180.0° |
| C07 | C09 | C14 | C13 | 179.4° | 180.0° |
| C07 | C09 | N10 | C11 | 179.5° | 179.7° |
| C09 | C07 | C06 | H7 | 0.9° | 0.0° |
| C09 | C07 | C08 | H8 | 0.0° | 0.0° |
| C07 | C09 | C14 | H11 | 0.6° | 0.0° |
| C09 | C14 | C13 | H11 | 180.0° | 180.0° |
| C09 | C14 | C13 | C12 | 0.2° | 0.0° |
| C14 | C09 | N10 | C11 | 0.0° | 0.3° |
| C09 | C14 | C13 | H1 | 179.9° | 179.8° |
| C13 | C14 | C09 | N10 | 0.1° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.6° | 0.2° |
| C14 | C13 | C12 | H10 | 179.4° | 179.7° |
| C09 | N10 | C11 | C12 | 0.4° | 0.5° |
| C09 | N10 | C11 | H9 | 179.6° | 180.0° |
| N10 | C09 | C14 | H11 | 179.8° | 180.0° |
| C13 | C12 | C11 | N10 | 0.7° | 0.5° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 179.3° | 180.0° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| N10 | C11 | C12 | H9 | 180.0° | 179.5° |
| N10 | C11 | C12 | H10 | 179.3° | 179.4° |
| C11 | C12 | C13 | H1 | 179.4° | 180.0° |
| H1 | C13 | C12 | H10 | 0.6° | 0.0° |
| H1 | C13 | C14 | H11 | 0.1° | 0.3° |
| H2 | C24 | C23 | H12 | 0.0° | 0.0° |
| H2 | C24 | C25 | H13 | 0.2° | 0.0° |
| H3 | C26 | C25 | H13 | 0.2° | 0.0° |
| H3 | C26 | C27 | H14 | 0.0° | 0.0° |
| H4 | C01 | H5 | H6 | 120.0° | 119.9° |
| H9 | C11 | C12 | H10 | 0.7° | 0.1° |
| H15 | N17 | N18 | H16 | 161.8° | 125.0° |
