E0R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.21Å | 1.24Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.48Å | 1.52Å | |
| C20 | O21 | sing | 1.35Å | 1.26Å | |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| O23 | C9 | doub | 1.22Å | 1.24Å | |
| C14 | N12 | sing | 1.39Å | 1.35Å | |
| C14 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | N10 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.47Å | 1.46Å | |
| N10 | C5 | sing | 1.38Å | 1.34Å | |
| C25 | N24 | sing | 1.46Å | 1.44Å | |
| N24 | C6 | sing | 1.40Å | 1.33Å | |
| C11 | C8 | sing | 1.47Å | 1.48Å | |
| C11 | O13 | doub | 1.22Å | 1.20Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | |
| C5 | C6 | doub | 1.40Å | 1.51Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.42Å | 1.38Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N24 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å | |
| O21 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | C17 | 117.5° | 120.0° |
| O22 | C20 | O21 | 120.9° | 120.0° |
| C15 | C16 | C17 | 122.5° | 119.9° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H1 | 120.1° | 120.0° |
| C15 | C16 | H4 | 118.7° | 120.0° |
| C16 | C17 | C20 | 119.0° | 120.1° |
| C16 | C17 | C18 | 118.4° | 119.8° |
| C17 | C16 | H4 | 118.7° | 120.0° |
| C17 | C20 | O21 | 121.7° | 120.0° |
| C20 | C17 | C18 | 122.6° | 120.1° |
| C20 | O21 | H15 | 109.5° | 117.0° |
| C15 | C14 | N12 | 114.2° | 119.9° |
| C15 | C14 | C19 | 118.7° | 120.1° |
| C14 | C15 | H1 | 120.1° | 119.9° |
| C17 | C18 | C19 | 119.2° | 120.0° |
| C17 | C18 | H5 | 120.4° | 120.0° |
| O23 | C9 | N10 | 121.0° | 120.0° |
| O23 | C9 | C8 | 118.6° | 119.9° |
| N12 | C14 | C19 | 127.0° | 120.0° |
| C14 | N12 | C11 | 124.6° | 120.0° |
| C14 | N12 | H14 | 117.7° | 120.0° |
| C14 | C19 | C18 | 121.4° | 120.1° |
| C14 | C19 | H6 | 119.3° | 119.9° |
| N12 | C11 | C8 | 119.3° | 120.0° |
| N12 | C11 | O13 | 126.0° | 120.0° |
| C11 | N12 | H14 | 117.7° | 120.1° |
| C19 | C18 | H5 | 120.4° | 120.0° |
| C18 | C19 | H6 | 119.3° | 120.0° |
| N10 | C9 | C8 | 120.3° | 120.1° |
| C9 | N10 | C5 | 121.1° | 120.9° |
| C9 | N10 | H10 | 119.5° | 119.5° |
| C9 | C8 | C11 | 118.0° | 120.4° |
| C9 | C8 | C7 | 121.2° | 119.2° |
| N10 | C5 | C6 | 123.2° | 120.1° |
| N10 | C5 | C4 | 119.5° | 120.6° |
| C5 | N10 | H10 | 119.4° | 119.6° |
| C25 | N24 | C6 | 127.5° | 120.0° |
| N24 | C25 | H7 | 109.5° | 109.5° |
| N24 | C25 | H8 | 109.5° | 109.5° |
| N24 | C25 | H9 | 109.5° | 109.5° |
| C25 | N24 | H11 | 104.8° | 120.0° |
| N24 | C6 | C5 | 120.3° | 120.1° |
| N24 | C6 | C1 | 122.6° | 120.1° |
| C6 | N24 | H11 | 104.8° | 120.0° |
| C8 | C11 | O13 | 113.2° | 120.0° |
| C11 | C8 | C7 | 120.6° | 120.4° |
| C8 | C7 | C4 | 117.2° | 119.1° |
| C8 | C7 | H13 | 121.4° | 120.4° |
| C6 | C5 | C4 | 117.3° | 119.3° |
| C5 | C6 | C1 | 117.0° | 119.8° |
| C5 | C4 | C7 | 120.7° | 120.0° |
| C5 | C4 | C3 | 120.8° | 119.7° |
| C6 | C1 | C2 | 122.1° | 120.6° |
| C6 | C1 | H12 | 118.9° | 119.7° |
| C7 | C4 | C3 | 118.5° | 120.3° |
| C4 | C7 | H13 | 121.4° | 120.4° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C1 | C2 | C3 | 122.9° | 120.7° |
| C1 | C2 | H2 | 118.5° | 119.7° |
| C2 | C1 | H12 | 118.9° | 119.7° |
| C3 | C2 | H2 | 118.5° | 119.6° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| H7 | C25 | H8 | 109.5° | 109.4° |
| H7 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | C17 | C16 | 9.5° | 179.7° |
| O22 | C20 | C17 | O21 | 179.9° | 180.0° |
| O22 | C20 | C17 | C18 | 169.5° | 0.0° |
| O22 | C20 | O21 | H15 | 0.0° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C20 | 178.5° | 179.8° |
| C16 | C15 | C14 | H1 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 2.5° | 0.1° |
| C16 | C15 | C14 | N12 | 175.2° | 179.7° |
| C16 | C15 | C14 | C19 | 1.5° | 0.3° |
| C16 | C17 | C20 | C18 | 179.0° | 179.7° |
| C16 | C17 | C20 | O21 | 170.4° | 0.3° |
| C17 | C16 | C15 | C14 | 2.2° | 0.1° |
| C16 | C17 | C18 | C19 | 2.1° | 0.3° |
| C17 | C16 | C15 | H1 | 177.8° | 179.8° |
| C16 | C17 | C18 | H5 | 177.9° | 179.7° |
| C20 | C17 | C18 | C19 | 178.9° | 180.0° |
| C20 | C17 | C16 | H4 | 1.5° | 0.3° |
| C20 | C17 | C18 | H5 | 1.1° | 0.0° |
| C17 | C20 | O21 | H15 | 179.9° | 180.0° |
| O21 | C20 | C17 | C18 | 10.6° | 180.0° |
| C15 | C14 | N12 | C19 | 176.4° | 180.0° |
| C15 | C14 | N12 | C11 | 161.2° | 146.6° |
| C15 | C14 | C19 | C18 | 1.3° | 0.6° |
| C14 | C15 | C16 | H4 | 177.8° | 180.0° |
| C15 | C14 | C19 | H6 | 178.7° | 180.0° |
| C15 | C14 | N12 | H14 | 18.8° | 33.5° |
| C17 | C18 | C19 | C14 | 1.5° | 0.6° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | H4 | 177.5° | 180.0° |
| C17 | C18 | C19 | H6 | 178.4° | 180.0° |
| O23 | C9 | N10 | C8 | 177.9° | 179.7° |
| O23 | C9 | N10 | C5 | 179.2° | 179.9° |
| O23 | C9 | C8 | C11 | 3.5° | 0.0° |
| O23 | C9 | C8 | C7 | 177.6° | 179.9° |
| O23 | C9 | N10 | H10 | 0.8° | 0.0° |
| C14 | N12 | C11 | H14 | 180.0° | 180.0° |
| N12 | C14 | C19 | C18 | 175.0° | 179.4° |
| C14 | N12 | C11 | C8 | 169.6° | 174.7° |
| C14 | N12 | C11 | O13 | 4.5° | 5.4° |
| N12 | C14 | C15 | H1 | 4.8° | 0.0° |
| N12 | C14 | C19 | H6 | 5.0° | 0.0° |
| C19 | C14 | N12 | C11 | 15.2° | 33.4° |
| C14 | C19 | C18 | H6 | 180.0° | 179.5° |
| C19 | C14 | C15 | H1 | 178.5° | 180.0° |
| C14 | C19 | C18 | H5 | 178.5° | 179.5° |
| C19 | C14 | N12 | H14 | 164.8° | 146.5° |
| N12 | C11 | C8 | C9 | 8.0° | 5.7° |
| N12 | C11 | C8 | O13 | 167.0° | 179.9° |
| N12 | C11 | C8 | C7 | 166.2° | 174.2° |
| C9 | N10 | C5 | H10 | 180.0° | 180.0° |
| N10 | C9 | C8 | C11 | 174.4° | 179.7° |
| N10 | C9 | C8 | C7 | 0.3° | 0.4° |
| C9 | N10 | C5 | C6 | 179.0° | 180.0° |
| C9 | N10 | C5 | C4 | 1.3° | 0.0° |
| C8 | C9 | N10 | C5 | 1.3° | 0.3° |
| C9 | C8 | C11 | C7 | 174.1° | 179.9° |
| C9 | C8 | C11 | O13 | 174.9° | 174.3° |
| C9 | C8 | C7 | C4 | 1.8° | 0.1° |
| C8 | C9 | N10 | H10 | 178.7° | 179.7° |
| C9 | C8 | C7 | H13 | 178.1° | 180.0° |
| N10 | C5 | C6 | N24 | 1.8° | 0.1° |
| N10 | C5 | C6 | C4 | 179.8° | 180.0° |
| N10 | C5 | C6 | C1 | 179.0° | 180.0° |
| N10 | C5 | C4 | C7 | 0.4° | 0.3° |
| N10 | C5 | C4 | C3 | 179.7° | 180.0° |
| C25 | N24 | C6 | H11 | 122.4° | 179.9° |
| C25 | N24 | C6 | C5 | 170.8° | 180.0° |
| C25 | N24 | C6 | C1 | 6.2° | 0.1° |
| N24 | C25 | H7 | H8 | 120.0° | 120.0° |
| N24 | C25 | H7 | H9 | 120.0° | 120.1° |
| N24 | C25 | H8 | H9 | 120.0° | 120.1° |
| N24 | C6 | C5 | C1 | 177.2° | 179.9° |
| N24 | C6 | C5 | C4 | 177.9° | 180.0° |
| N24 | C6 | C1 | C2 | 179.3° | 179.9° |
| C6 | N24 | C25 | H7 | 180.0° | 180.0° |
| C6 | N24 | C25 | H8 | 60.0° | 60.1° |
| C6 | N24 | C25 | H9 | 60.0° | 59.9° |
| N24 | C6 | C1 | H12 | 0.7° | 0.1° |
| C11 | C8 | C7 | C4 | 175.8° | 180.0° |
| C11 | C8 | C7 | H13 | 4.2° | 0.1° |
| C8 | C11 | N12 | H14 | 10.4° | 5.3° |
| O13 | C11 | C8 | C7 | 0.8° | 5.8° |
| O13 | C11 | N12 | H14 | 175.6° | 174.6° |
| C8 | C7 | C4 | C5 | 1.8° | 0.2° |
| C8 | C7 | C4 | H13 | 180.0° | 179.9° |
| C8 | C7 | C4 | C3 | 178.2° | 180.0° |
| C6 | C5 | C4 | C7 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.1° |
| C5 | C6 | C1 | C2 | 2.2° | 0.0° |
| C6 | C5 | N10 | H10 | 1.0° | 0.1° |
| C5 | C6 | N24 | H11 | 48.5° | 0.1° |
| C5 | C6 | C1 | H12 | 177.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.1° |
| C5 | C4 | C7 | C3 | 179.9° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | N10 | H10 | 178.7° | 180.0° |
| C5 | C4 | C7 | H13 | 178.1° | 179.7° |
| C6 | C1 | C2 | H12 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 2.5° | 0.0° |
| C6 | C1 | C2 | H2 | 177.5° | 180.0° |
| C1 | C6 | N24 | H11 | 128.5° | 180.0° |
| C7 | C4 | C3 | C2 | 179.5° | 179.8° |
| C7 | C4 | C3 | H3 | 0.5° | 0.2° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.0° | 180.0° |
| C3 | C4 | C7 | H13 | 1.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.0° | 180.0° |
| C3 | C2 | C1 | H12 | 177.5° | 179.9° |
| H1 | C15 | C16 | H4 | 2.2° | 0.3° |
| H2 | C2 | C3 | H3 | 1.1° | 0.0° |
| H2 | C2 | C1 | H12 | 2.5° | 0.0° |
| H5 | C18 | C19 | H6 | 1.5° | 0.0° |
| H7 | C25 | H8 | H9 | 120.0° | 119.9° |
| H7 | C25 | N24 | H11 | 57.6° | 0.0° |
| H8 | C25 | N24 | H11 | 62.4° | 120.0° |
| H9 | C25 | N24 | H11 | 177.6° | 120.0° |
