2RE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.32Å | |
| C02 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.36Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.42Å | Aromatic |
| C24 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.42Å | |
| C08 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.41Å | |
| C06 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | N23 | sing | 1.34Å | 1.35Å | Aromatic |
| C07 | N14 | sing | 1.38Å | 1.34Å | Aromatic |
| N23 | C15 | doub | 1.31Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.37Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.41Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| O20 | H10 | sing | 0.97Å | 0.95Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C25 | 120.7° | 119.9° |
| F01 | C02 | C03 | 119.9° | 119.9° |
| C25 | C02 | C03 | 119.3° | 120.2° |
| C02 | C25 | C24 | 120.2° | 120.1° |
| C02 | C25 | H15 | 119.9° | 119.9° |
| C02 | C03 | C04 | 120.4° | 120.1° |
| C02 | C03 | H1 | 119.8° | 120.0° |
| N11 | C10 | C09 | 119.5° | 120.9° |
| C10 | N11 | C12 | 122.7° | 122.1° |
| N11 | C10 | H4 | 120.3° | 119.6° |
| C10 | C09 | C08 | 119.6° | 119.0° |
| C10 | C09 | H3 | 120.2° | 120.5° |
| C09 | C10 | H4 | 120.2° | 119.5° |
| C25 | C24 | C05 | 120.9° | 119.9° |
| C25 | C24 | H14 | 119.5° | 120.1° |
| C24 | C25 | H15 | 119.9° | 120.0° |
| N11 | C12 | C13 | 120.0° | 120.9° |
| N11 | C12 | H5 | 120.0° | 119.5° |
| C03 | C04 | C05 | 121.0° | 119.9° |
| C04 | C03 | H1 | 119.8° | 120.0° |
| C03 | C04 | H2 | 119.5° | 120.0° |
| C09 | C08 | C13 | 119.0° | 118.1° |
| C09 | C08 | C07 | 120.9° | 120.9° |
| C08 | C09 | H3 | 120.2° | 120.5° |
| C24 | C05 | C04 | 118.2° | 119.8° |
| C24 | C05 | C06 | 123.5° | 120.1° |
| C05 | C24 | H14 | 119.5° | 120.0° |
| C04 | C05 | C06 | 118.4° | 120.1° |
| C05 | C04 | H2 | 119.5° | 120.1° |
| C12 | C13 | C08 | 119.2° | 119.0° |
| C13 | C12 | H5 | 120.0° | 119.5° |
| C12 | C13 | H6 | 120.4° | 120.5° |
| C05 | C06 | C07 | 130.1° | 126.1° |
| C05 | C06 | N23 | 122.6° | 126.1° |
| C13 | C08 | C07 | 120.0° | 120.9° |
| C08 | C13 | H6 | 120.4° | 120.5° |
| C08 | C07 | C06 | 131.3° | 126.8° |
| C08 | C07 | N14 | 122.2° | 126.8° |
| C07 | C06 | N23 | 107.3° | 107.8° |
| C06 | C07 | N14 | 106.5° | 106.4° |
| C06 | N23 | C15 | 108.0° | 109.6° |
| C07 | N14 | C15 | 109.3° | 107.2° |
| C07 | N14 | H7 | 125.3° | 126.4° |
| N23 | C15 | N14 | 108.8° | 109.1° |
| N23 | C15 | C16 | 125.3° | 125.5° |
| N14 | C15 | C16 | 125.8° | 125.4° |
| C15 | N14 | H7 | 125.3° | 126.4° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | C22 | 120.8° | 120.1° |
| C17 | C16 | C22 | 119.0° | 119.8° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H8 | 119.9° | 120.0° |
| C16 | C22 | C21 | 120.7° | 120.0° |
| C16 | C22 | H12 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H8 | 119.9° | 120.0° |
| C17 | C18 | H9 | 119.9° | 120.0° |
| C22 | C21 | C19 | 120.0° | 120.1° |
| C22 | C21 | H11 | 120.0° | 120.0° |
| C21 | C22 | H12 | 119.7° | 120.0° |
| C18 | C19 | C21 | 119.9° | 120.2° |
| C18 | C19 | O20 | 120.2° | 119.9° |
| C19 | C18 | H9 | 119.9° | 119.9° |
| C21 | C19 | O20 | 119.9° | 120.0° |
| C19 | C21 | H11 | 120.0° | 119.9° |
| C19 | O20 | H10 | 109.5° | 113.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C25 | C03 | 179.8° | 179.8° |
| F01 | C02 | C25 | C24 | 179.6° | 179.7° |
| F01 | C02 | C03 | C04 | 180.0° | 180.0° |
| F01 | C02 | C03 | H1 | 0.0° | 0.0° |
| F01 | C02 | C25 | H15 | 0.3° | 0.1° |
| C02 | C25 | C24 | H15 | 180.0° | 179.8° |
| C25 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | C25 | C24 | C05 | 0.7° | 0.5° |
| C25 | C02 | C03 | H1 | 179.8° | 179.7° |
| C02 | C25 | C24 | H14 | 179.4° | 179.8° |
| C03 | C02 | C25 | C24 | 0.2° | 0.5° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H2 | 179.9° | 179.9° |
| C03 | C02 | C25 | H15 | 179.8° | 179.7° |
| N11 | C10 | C09 | H4 | 180.0° | 180.0° |
| N11 | C10 | C09 | C08 | 1.1° | 0.0° |
| C10 | N11 | C12 | C13 | 0.1° | 0.1° |
| N11 | C10 | C09 | H3 | 178.9° | 179.9° |
| C10 | N11 | C12 | H5 | 180.0° | 180.0° |
| C09 | C10 | N11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C08 | H3 | 180.0° | 179.9° |
| C10 | C09 | C08 | C13 | 1.9° | 0.0° |
| C10 | C09 | C08 | C07 | 178.6° | 179.7° |
| C25 | C24 | C05 | H14 | 180.0° | 179.7° |
| C25 | C24 | C05 | C04 | 0.7° | 0.3° |
| C25 | C24 | C05 | C06 | 179.1° | 179.7° |
| N11 | C12 | C13 | H5 | 180.0° | 179.9° |
| N11 | C12 | C13 | C08 | 0.8° | 0.1° |
| C12 | N11 | C10 | H4 | 180.0° | 179.9° |
| N11 | C12 | C13 | H6 | 179.2° | 179.7° |
| C03 | C04 | C05 | C24 | 0.4° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.4° | 180.0° |
| C09 | C08 | C13 | C12 | 1.8° | 0.0° |
| C09 | C08 | C13 | C07 | 176.7° | 179.7° |
| C09 | C08 | C07 | C06 | 44.2° | 44.7° |
| C09 | C08 | C07 | N14 | 134.5° | 135.3° |
| C08 | C09 | C10 | H4 | 178.9° | 180.0° |
| C09 | C08 | C13 | H6 | 178.2° | 179.8° |
| C24 | C05 | C04 | C06 | 179.8° | 180.0° |
| C24 | C05 | C06 | C07 | 35.9° | 35.0° |
| C24 | C05 | C06 | N23 | 145.3° | 144.7° |
| C24 | C05 | C04 | H2 | 179.6° | 179.9° |
| C05 | C24 | C25 | H15 | 179.4° | 179.7° |
| C04 | C05 | C06 | C07 | 143.9° | 145.0° |
| C04 | C05 | C06 | N23 | 34.9° | 35.3° |
| C05 | C04 | C03 | H1 | 179.9° | 180.0° |
| C04 | C05 | C24 | H14 | 179.3° | 180.0° |
| C12 | C13 | C08 | H6 | 180.0° | 179.8° |
| C12 | C13 | C08 | C07 | 178.5° | 179.8° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C07 | N23 | 179.0° | 179.7° |
| C05 | C06 | C07 | N14 | 179.1° | 180.0° |
| C05 | C06 | N23 | C15 | 179.8° | 179.8° |
| C06 | C05 | C04 | H2 | 0.5° | 0.1° |
| C06 | C05 | C24 | H14 | 0.9° | 0.0° |
| C13 | C08 | C07 | C06 | 139.2° | 135.0° |
| C13 | C08 | C07 | N14 | 42.2° | 45.0° |
| C13 | C08 | C09 | H3 | 178.0° | 179.9° |
| C08 | C13 | C12 | H5 | 179.2° | 180.0° |
| C08 | C07 | C06 | N14 | 178.8° | 180.0° |
| C08 | C07 | C06 | N23 | 178.7° | 179.7° |
| C08 | C07 | N14 | C15 | 179.9° | 180.0° |
| C07 | C08 | C09 | H3 | 1.4° | 0.2° |
| C07 | C08 | C13 | H6 | 1.5° | 0.0° |
| C08 | C07 | N14 | H7 | 0.0° | 0.0° |
| C07 | C06 | N23 | C15 | 1.1° | 0.5° |
| C06 | C07 | N14 | C15 | 1.0° | 0.0° |
| C06 | C07 | N14 | H7 | 179.0° | 180.0° |
| N23 | C06 | C07 | N14 | 0.1° | 0.3° |
| C06 | N23 | C15 | N14 | 1.7° | 0.5° |
| C06 | N23 | C15 | C16 | 178.0° | 179.9° |
| C07 | N14 | C15 | N23 | 1.7° | 0.3° |
| C07 | N14 | C15 | H7 | 180.0° | 180.0° |
| C07 | N14 | C15 | C16 | 178.0° | 179.9° |
| N23 | C15 | N14 | C16 | 176.3° | 179.6° |
| N23 | C15 | C16 | C17 | 160.9° | 0.4° |
| N23 | C15 | C16 | C22 | 16.3° | 179.9° |
| N23 | C15 | N14 | H7 | 178.3° | 179.7° |
| N14 | C15 | C16 | C17 | 14.7° | 180.0° |
| N14 | C15 | C16 | C22 | 168.0° | 0.3° |
| C15 | C16 | C17 | C22 | 177.3° | 179.7° |
| C15 | C16 | C17 | C18 | 178.2° | 180.0° |
| C15 | C16 | C22 | C21 | 178.2° | 179.7° |
| C16 | C15 | N14 | H7 | 2.0° | 0.1° |
| C15 | C16 | C17 | H8 | 1.8° | 0.1° |
| C15 | C16 | C22 | H12 | 1.8° | 0.0° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C17 | C16 | C22 | C21 | 0.9° | 0.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| C17 | C16 | C22 | H12 | 179.1° | 179.8° |
| C22 | C16 | C17 | C18 | 1.0° | 0.3° |
| C16 | C22 | C21 | H12 | 180.0° | 179.7° |
| C16 | C22 | C21 | C19 | 0.0° | 0.6° |
| C22 | C16 | C17 | H8 | 179.0° | 179.8° |
| C16 | C22 | C21 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.8° | 0.1° |
| C17 | C18 | C19 | O20 | 179.6° | 180.0° |
| C22 | C21 | C19 | C18 | 0.9° | 0.3° |
| C22 | C21 | C19 | H11 | 180.0° | 179.7° |
| C22 | C21 | C19 | O20 | 179.5° | 179.7° |
| C18 | C19 | C21 | O20 | 179.6° | 179.9° |
| C19 | C18 | C17 | H8 | 179.9° | 180.0° |
| C18 | C19 | O20 | H10 | 180.0° | 90.1° |
| C18 | C19 | C21 | H11 | 179.1° | 180.0° |
| C21 | C19 | C18 | H9 | 179.2° | 180.0° |
| C21 | C19 | O20 | H10 | 0.4° | 90.0° |
| C19 | C21 | C22 | H12 | 180.0° | 179.7° |
| O20 | C19 | C18 | H9 | 0.5° | 0.0° |
| O20 | C19 | C21 | H11 | 0.5° | 0.0° |
| H1 | C03 | C04 | H2 | 0.1° | 0.1° |
| H3 | C09 | C10 | H4 | 1.1° | 0.1° |
| H5 | C12 | C13 | H6 | 0.8° | 0.2° |
| H8 | C17 | C18 | H9 | 0.1° | 0.1° |
| H11 | C21 | C22 | H12 | 0.0° | 0.0° |
| H14 | C24 | C25 | H15 | 0.6° | 0.1° |






