1GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.44Å | |
| C02 | C28 | doub | 1.39Å | 1.47Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.48Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.47Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.43Å | |
| C26 | C05 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.47Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.51Å | |
| C06 | N18 | sing | 1.35Å | 1.43Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.50Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.47Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.61Å | |
| C19 | N18 | sing | 1.46Å | 1.49Å | |
| C20 | C21 | doub | 1.38Å | 1.46Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.47Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.47Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.53Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.47Å | Aromatic |
| N18 | N17 | sing | 1.40Å | 1.47Å | Aromatic |
| C07 | C16 | sing | 1.47Å | 1.47Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.48Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.44Å | Aromatic |
| C16 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.52Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.61Å | |
| F14 | C12 | sing | 1.40Å | 1.40Å | |
| C12 | F13 | sing | 1.40Å | 1.40Å | |
| C12 | F15 | sing | 1.40Å | 1.35Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| O27 | H14 | sing | 0.97Å | 0.95Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C28 | 119.3° | 119.8° |
| O01 | C02 | C03 | 119.5° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C28 | C02 | C03 | 121.2° | 120.3° |
| C02 | C28 | C26 | 119.7° | 120.1° |
| C02 | C28 | H15 | 120.1° | 120.0° |
| C02 | C03 | C04 | 119.0° | 120.2° |
| C02 | C03 | H2 | 120.5° | 119.9° |
| C28 | C26 | O27 | 120.7° | 120.2° |
| C28 | C26 | C05 | 118.8° | 119.8° |
| C26 | C28 | H15 | 120.1° | 120.0° |
| C03 | C04 | C05 | 119.3° | 120.0° |
| C04 | C03 | H2 | 120.5° | 119.9° |
| C03 | C04 | H3 | 120.3° | 120.0° |
| O27 | C26 | C05 | 120.5° | 120.1° |
| C26 | O27 | H14 | 109.5° | 114.0° |
| C26 | C05 | C04 | 122.0° | 119.7° |
| C26 | C05 | C06 | 119.1° | 120.2° |
| C04 | C05 | C06 | 118.9° | 120.1° |
| C05 | C04 | H3 | 120.3° | 120.0° |
| C05 | C06 | N18 | 124.5° | 126.2° |
| C05 | C06 | C07 | 127.2° | 126.2° |
| N18 | C06 | C07 | 108.3° | 107.5° |
| C06 | N18 | C19 | 125.7° | 125.1° |
| C06 | N18 | N17 | 109.3° | 109.9° |
| C06 | C07 | C08 | 134.3° | 134.8° |
| C06 | C07 | C16 | 105.4° | 106.3° |
| C24 | C25 | C20 | 119.7° | 120.0° |
| C25 | C24 | C23 | 119.4° | 120.0° |
| C25 | C24 | H12 | 120.3° | 120.0° |
| C24 | C25 | H13 | 120.1° | 120.0° |
| C25 | C20 | C19 | 119.3° | 120.0° |
| C25 | C20 | C21 | 121.1° | 120.0° |
| C20 | C25 | H13 | 120.1° | 120.0° |
| C24 | C23 | C22 | 120.6° | 120.0° |
| C24 | C23 | H11 | 119.7° | 120.0° |
| C23 | C24 | H12 | 120.3° | 119.9° |
| C20 | C19 | N18 | 107.0° | 109.5° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C20 | C19 | H7 | 110.1° | 109.5° |
| C20 | C19 | H8 | 110.1° | 109.4° |
| C19 | N18 | N17 | 125.0° | 125.0° |
| N18 | C19 | H7 | 110.1° | 109.5° |
| N18 | C19 | H8 | 110.1° | 109.5° |
| C20 | C21 | C22 | 119.0° | 120.1° |
| C20 | C21 | H9 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C23 | C22 | H10 | 119.9° | 120.0° |
| C22 | C23 | H11 | 119.7° | 120.0° |
| C22 | C21 | H9 | 120.5° | 120.0° |
| C21 | C22 | H10 | 119.9° | 120.1° |
| C07 | C08 | C09 | 119.5° | 119.6° |
| C08 | C07 | C16 | 120.3° | 118.9° |
| C07 | C08 | H4 | 120.3° | 120.2° |
| C08 | C09 | C10 | 120.1° | 121.6° |
| C09 | C08 | H4 | 120.3° | 120.2° |
| C08 | C09 | H5 | 120.0° | 119.2° |
| N18 | N17 | C16 | 107.1° | 109.3° |
| C07 | C16 | N17 | 109.9° | 107.0° |
| C07 | C16 | C11 | 119.7° | 118.5° |
| C09 | C10 | C11 | 119.4° | 121.8° |
| C10 | C09 | H5 | 120.0° | 119.2° |
| C09 | C10 | H6 | 120.3° | 119.1° |
| N17 | C16 | C11 | 130.4° | 134.5° |
| C16 | C11 | C10 | 121.0° | 119.6° |
| C16 | C11 | C12 | 114.7° | 120.2° |
| C10 | C11 | C12 | 124.3° | 120.2° |
| C11 | C10 | H6 | 120.3° | 119.1° |
| C11 | C12 | F14 | 109.2° | 109.5° |
| C11 | C12 | F13 | 107.8° | 109.5° |
| C11 | C12 | F15 | 109.0° | 109.5° |
| F14 | C12 | F13 | 108.1° | 109.5° |
| F14 | C12 | F15 | 111.5° | 109.5° |
| F13 | C12 | F15 | 111.2° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C28 | C03 | 180.0° | 179.7° |
| O01 | C02 | C28 | C26 | 179.7° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 179.9° |
| O01 | C02 | C03 | H2 | 0.2° | 0.0° |
| O01 | C02 | C28 | H15 | 0.4° | 0.1° |
| C02 | C28 | C26 | H15 | 180.0° | 179.7° |
| C28 | C02 | C03 | C04 | 0.1° | 0.4° |
| C02 | C28 | C26 | O27 | 179.7° | 179.7° |
| C02 | C28 | C26 | C05 | 0.1° | 0.5° |
| C28 | C02 | O01 | H1 | 180.0° | 90.0° |
| C28 | C02 | C03 | H2 | 179.8° | 179.7° |
| C03 | C02 | C28 | C26 | 0.4° | 0.6° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C02 | O01 | H1 | 0.0° | 89.7° |
| C02 | C03 | C04 | H3 | 179.7° | 180.0° |
| C03 | C02 | C28 | H15 | 179.6° | 179.7° |
| C28 | C26 | O27 | C05 | 179.8° | 179.8° |
| C28 | C26 | C05 | C04 | 0.3° | 0.2° |
| C28 | C26 | C05 | C06 | 179.1° | 179.7° |
| C28 | C26 | O27 | H14 | 180.0° | 89.7° |
| C03 | C04 | C05 | C26 | 0.5° | 0.0° |
| C03 | C04 | C05 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| O27 | C26 | C05 | C04 | 179.9° | 180.0° |
| O27 | C26 | C05 | C06 | 1.1° | 0.0° |
| O27 | C26 | C28 | H15 | 0.3° | 0.0° |
| C26 | C05 | C04 | C06 | 178.8° | 180.0° |
| C26 | C05 | C06 | N18 | 55.5° | 89.9° |
| C26 | C05 | C06 | C07 | 125.4° | 90.3° |
| C26 | C05 | C04 | H3 | 179.4° | 180.0° |
| C05 | C26 | O27 | H14 | 0.2° | 90.1° |
| C05 | C26 | C28 | H15 | 179.9° | 179.8° |
| C04 | C05 | C06 | N18 | 123.4° | 90.1° |
| C04 | C05 | C06 | C07 | 55.8° | 89.7° |
| C05 | C04 | C03 | H2 | 179.7° | 180.0° |
| C05 | C06 | N18 | C07 | 179.3° | 179.8° |
| C05 | C06 | N18 | C19 | 0.9° | 0.1° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | N18 | N17 | 179.6° | 179.8° |
| C05 | C06 | C07 | C16 | 179.4° | 179.9° |
| C06 | C05 | C04 | H3 | 0.6° | 0.0° |
| C06 | N18 | C19 | C20 | 123.7° | 90.0° |
| C06 | N18 | C19 | N17 | 179.4° | 179.8° |
| N18 | C06 | C07 | C08 | 179.2° | 179.8° |
| N18 | C06 | C07 | C16 | 0.2° | 0.3° |
| C06 | N18 | N17 | C16 | 0.4° | 0.4° |
| C06 | N18 | C19 | H7 | 116.6° | 150.0° |
| C06 | N18 | C19 | H8 | 4.1° | 30.0° |
| C07 | C06 | N18 | C19 | 179.9° | 179.7° |
| C06 | C07 | C08 | C16 | 179.3° | 179.9° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C07 | C06 | N18 | N17 | 0.4° | 0.4° |
| C06 | C07 | C16 | N17 | 0.1° | 0.0° |
| C06 | C07 | C16 | C11 | 179.8° | 180.0° |
| C06 | C07 | C08 | H4 | 0.1° | 0.0° |
| C24 | C25 | C20 | H13 | 180.0° | 179.5° |
| C25 | C24 | C23 | H12 | 180.0° | 179.8° |
| C24 | C25 | C20 | C19 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 0.6° | 0.5° |
| C25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C25 | C24 | C23 | H11 | 179.9° | 179.8° |
| C20 | C25 | C24 | C23 | 0.3° | 0.5° |
| C25 | C20 | C19 | C21 | 179.4° | 179.8° |
| C25 | C20 | C19 | N18 | 33.7° | 90.2° |
| C25 | C20 | C21 | C22 | 0.5° | 0.3° |
| C25 | C20 | C19 | H7 | 153.3° | 149.8° |
| C25 | C20 | C19 | H8 | 85.9° | 29.8° |
| C25 | C20 | C21 | H9 | 179.4° | 179.8° |
| C20 | C25 | C24 | H12 | 179.8° | 179.7° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H10 | 179.9° | 180.0° |
| C23 | C24 | C25 | H13 | 179.7° | 180.0° |
| C20 | C19 | N18 | H7 | 119.6° | 120.0° |
| C20 | C19 | N18 | H8 | 119.6° | 120.0° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C19 | N18 | N17 | 55.7° | 89.8° |
| C20 | C19 | H7 | H8 | 121.1° | 119.9° |
| C19 | C20 | C21 | H9 | 0.0° | 0.0° |
| C19 | C20 | C25 | H13 | 0.0° | 0.2° |
| N18 | C19 | C20 | C21 | 145.7° | 90.0° |
| C19 | N18 | N17 | C16 | 179.9° | 179.7° |
| N18 | C19 | H7 | H8 | 121.1° | 120.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 179.9° |
| C21 | C20 | C19 | H7 | 26.1° | 30.0° |
| C21 | C20 | C19 | H8 | 94.6° | 150.0° |
| C20 | C21 | C22 | H10 | 179.8° | 180.0° |
| C21 | C20 | C25 | H13 | 179.4° | 180.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | H9 | 179.8° | 179.9° |
| C22 | C23 | C24 | H12 | 179.9° | 180.0° |
| C21 | C22 | C23 | H11 | 179.9° | 180.0° |
| C07 | C08 | C09 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.0° |
| C08 | C07 | C16 | N17 | 179.6° | 180.0° |
| C08 | C07 | C16 | C11 | 0.7° | 0.1° |
| C07 | C08 | C09 | H5 | 179.0° | 180.0° |
| C09 | C08 | C07 | C16 | 0.8° | 0.0° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 1.1° | 0.0° |
| C08 | C09 | C10 | H6 | 178.9° | 180.0° |
| N18 | N17 | C16 | C07 | 0.3° | 0.2° |
| N18 | N17 | C16 | C11 | 179.9° | 179.7° |
| N17 | N18 | C19 | H7 | 63.9° | 30.2° |
| N17 | N18 | C19 | H8 | 175.3° | 150.2° |
| C07 | C16 | N17 | C11 | 179.6° | 180.0° |
| C07 | C16 | C11 | C10 | 0.9° | 0.1° |
| C07 | C16 | C11 | C12 | 179.6° | 179.9° |
| C16 | C07 | C08 | H4 | 179.2° | 179.9° |
| C09 | C10 | C11 | C16 | 1.1° | 0.0° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C09 | C08 | H4 | 179.0° | 179.9° |
| N17 | C16 | C11 | C10 | 179.5° | 180.0° |
| N17 | C16 | C11 | C12 | 0.8° | 0.0° |
| C16 | C11 | C10 | C12 | 178.6° | 180.0° |
| C16 | C11 | C12 | F14 | 64.6° | 60.0° |
| C16 | C11 | C12 | F13 | 52.6° | 180.0° |
| C16 | C11 | C12 | F15 | 173.3° | 60.0° |
| C16 | C11 | C10 | H6 | 178.9° | 180.0° |
| C10 | C11 | C12 | F14 | 116.7° | 120.0° |
| C10 | C11 | C12 | F13 | 126.1° | 0.0° |
| C10 | C11 | C12 | F15 | 5.3° | 120.0° |
| C11 | C10 | C09 | H5 | 178.8° | 180.0° |
| C11 | C12 | F14 | F13 | 117.0° | 120.0° |
| C11 | C12 | F14 | F15 | 120.5° | 120.0° |
| C11 | C12 | F13 | F15 | 119.4° | 120.0° |
| C12 | C11 | C10 | H6 | 0.3° | 0.0° |
| F14 | C12 | F13 | F15 | 122.7° | 120.0° |
| H2 | C03 | C04 | H3 | 0.3° | 0.0° |
| H4 | C08 | C09 | H5 | 1.0° | 0.0° |
| H5 | C09 | C10 | H6 | 1.1° | 0.1° |
| H9 | C21 | C22 | H10 | 0.2° | 0.0° |
| H10 | C22 | C23 | H11 | 0.1° | 0.0° |
| H11 | C23 | C24 | H12 | 0.1° | 0.0° |
| H12 | C24 | C25 | H13 | 0.2° | 0.2° |
