ERX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O13 | sing | 1.43Å | 1.40Å | |
| O13 | C17 | sing | 1.36Å | 1.41Å | |
| C11 | O21 | sing | 1.43Å | 1.40Å | |
| O21 | C18 | sing | 1.36Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | O14 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O14 | C10 | sing | 1.43Å | 1.39Å | |
| C15 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C06 | sing | 1.48Å | 1.52Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | N05 | sing | 1.37Å | 1.37Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.33Å | Aromatic |
| N05 | N09 | sing | 1.40Å | 1.37Å | Aromatic |
| N05 | C04 | sing | 1.37Å | 1.31Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| C04 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C27 | sing | 1.48Å | 1.52Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C01 | H16 | sing | 1.08Å | 1.08Å | |
| C02 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O13 | C17 | 122.2° | 117.0° |
| O13 | C12 | H7 | 109.5° | 109.5° |
| O13 | C12 | H8 | 109.5° | 109.5° |
| O13 | C12 | H9 | 109.5° | 109.5° |
| O13 | C17 | C18 | 124.2° | 120.0° |
| O13 | C17 | C16 | 116.1° | 119.9° |
| C11 | O21 | C18 | 113.6° | 117.0° |
| O21 | C11 | H4 | 109.5° | 109.4° |
| O21 | C11 | H5 | 109.4° | 109.5° |
| O21 | C11 | H6 | 109.4° | 109.5° |
| O21 | C18 | C17 | 120.3° | 119.9° |
| O21 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C17 | C16 | C15 | 120.0° | 119.9° |
| C17 | C16 | H19 | 120.0° | 120.1° |
| C18 | C19 | O14 | 120.8° | 119.9° |
| C18 | C19 | C20 | 119.3° | 120.1° |
| C16 | C15 | C20 | 120.0° | 119.9° |
| C16 | C15 | C06 | 121.9° | 120.0° |
| C15 | C16 | H19 | 120.0° | 120.0° |
| O14 | C19 | C20 | 120.0° | 120.0° |
| C19 | O14 | C10 | 117.0° | 116.9° |
| C19 | C20 | C15 | 120.7° | 119.9° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| O14 | C10 | H1 | 109.5° | 109.4° |
| O14 | C10 | H2 | 109.5° | 109.5° |
| O14 | C10 | H3 | 109.4° | 109.5° |
| C20 | C15 | C06 | 118.1° | 120.1° |
| C15 | C20 | H20 | 119.6° | 120.1° |
| C15 | C06 | C01 | 121.7° | 120.6° |
| C15 | C06 | N05 | 120.2° | 120.6° |
| C06 | C01 | C02 | 118.3° | 119.2° |
| C01 | C06 | N05 | 118.1° | 118.8° |
| C06 | C01 | H16 | 120.8° | 120.4° |
| C01 | C02 | N03 | 120.0° | 120.4° |
| C02 | C01 | H16 | 120.9° | 120.4° |
| C01 | C02 | H17 | 120.0° | 119.8° |
| C06 | N05 | N09 | 128.2° | 132.4° |
| C06 | N05 | C04 | 121.9° | 119.7° |
| C02 | N03 | C04 | 120.3° | 121.3° |
| N03 | C02 | H17 | 120.0° | 119.8° |
| N09 | N05 | C04 | 109.9° | 107.9° |
| N05 | N09 | C08 | 108.6° | 108.8° |
| N05 | C04 | N03 | 121.5° | 120.6° |
| N05 | C04 | C07 | 109.2° | 107.1° |
| N09 | C08 | C07 | 109.9° | 108.7° |
| N09 | C08 | C27 | 126.3° | 125.6° |
| N03 | C04 | C07 | 129.4° | 132.2° |
| C04 | C07 | C08 | 102.5° | 107.6° |
| C04 | C07 | H18 | 128.8° | 126.2° |
| C07 | C08 | C27 | 123.8° | 125.7° |
| C08 | C07 | H18 | 128.8° | 126.2° |
| C08 | C27 | C26 | 121.1° | 120.2° |
| C08 | C27 | C28 | 118.4° | 120.1° |
| C27 | C26 | C25 | 119.1° | 119.9° |
| C26 | C27 | C28 | 120.5° | 119.7° |
| C27 | C26 | H15 | 120.5° | 120.0° |
| C26 | C25 | C23 | 120.5° | 120.1° |
| C26 | C25 | H14 | 119.7° | 119.9° |
| C25 | C26 | H15 | 120.4° | 120.0° |
| C27 | C28 | C24 | 120.5° | 119.9° |
| C27 | C28 | H21 | 119.8° | 120.0° |
| C25 | C23 | C24 | 120.3° | 120.2° |
| C25 | C23 | C22 | 119.1° | 119.8° |
| C23 | C25 | H14 | 119.8° | 120.0° |
| C28 | C24 | C23 | 119.1° | 120.1° |
| C28 | C24 | H13 | 120.4° | 119.9° |
| C24 | C28 | H21 | 119.8° | 120.1° |
| C24 | C23 | C22 | 120.6° | 119.9° |
| C23 | C24 | H13 | 120.5° | 119.9° |
| C23 | C22 | H10 | 109.5° | 109.5° |
| C23 | C22 | H11 | 109.5° | 109.5° |
| C23 | C22 | H12 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.4° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O13 | C17 | C18 | 63.3° | 180.0° |
| C12 | O13 | C17 | C16 | 119.8° | 0.2° |
| O13 | C12 | H7 | H8 | 120.0° | 120.0° |
| O13 | C12 | H7 | H9 | 120.0° | 120.0° |
| O13 | C12 | H8 | H9 | 120.0° | 120.0° |
| O13 | C17 | C18 | O21 | 2.0° | 0.2° |
| O13 | C17 | C18 | C16 | 176.9° | 179.8° |
| O13 | C17 | C18 | C19 | 178.7° | 179.8° |
| O13 | C17 | C16 | C15 | 178.7° | 179.8° |
| C17 | O13 | C12 | H7 | 180.0° | 60.0° |
| C17 | O13 | C12 | H8 | 60.0° | 60.0° |
| C17 | O13 | C12 | H9 | 60.0° | 180.0° |
| O13 | C17 | C16 | H19 | 1.3° | 0.2° |
| C11 | O21 | C18 | C17 | 107.3° | 90.0° |
| C11 | O21 | C18 | C19 | 72.1° | 90.0° |
| O21 | C11 | H4 | H5 | 120.0° | 120.0° |
| O21 | C11 | H4 | H6 | 120.0° | 120.0° |
| O21 | C11 | H5 | H6 | 120.0° | 120.0° |
| O21 | C18 | C17 | C19 | 179.4° | 180.0° |
| O21 | C18 | C17 | C16 | 178.8° | 180.0° |
| O21 | C18 | C19 | O14 | 0.3° | 0.0° |
| O21 | C18 | C19 | C20 | 179.5° | 180.0° |
| C18 | O21 | C11 | H4 | 180.0° | 179.9° |
| C18 | O21 | C11 | H5 | 60.0° | 60.1° |
| C18 | O21 | C11 | H6 | 60.0° | 60.0° |
| C18 | C17 | C16 | C15 | 1.6° | 0.0° |
| C17 | C18 | C19 | O14 | 179.7° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.0° |
| C18 | C17 | C16 | H19 | 178.4° | 180.0° |
| C16 | C17 | C18 | C19 | 1.8° | 0.0° |
| C17 | C16 | C15 | H19 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.8° | 0.0° |
| C17 | C16 | C15 | C06 | 179.5° | 180.0° |
| C18 | C19 | O14 | C20 | 179.2° | 180.0° |
| C18 | C19 | O14 | C10 | 176.2° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C16 | C15 | C20 | C06 | 179.7° | 180.0° |
| C16 | C15 | C06 | C01 | 39.4° | 115.0° |
| C16 | C15 | C06 | N05 | 142.9° | 65.0° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| O14 | C19 | C20 | C15 | 179.4° | 180.0° |
| C19 | O14 | C10 | H1 | 180.0° | 180.0° |
| C19 | O14 | C10 | H2 | 60.0° | 60.0° |
| C19 | O14 | C10 | H3 | 60.0° | 60.1° |
| O14 | C19 | C20 | H20 | 0.5° | 0.1° |
| C20 | C19 | O14 | C10 | 3.0° | 0.1° |
| C19 | C20 | C15 | H20 | 180.0° | 180.0° |
| C19 | C20 | C15 | C06 | 179.8° | 180.0° |
| O14 | C10 | H1 | H2 | 120.0° | 120.0° |
| O14 | C10 | H1 | H3 | 120.0° | 119.9° |
| O14 | C10 | H2 | H3 | 120.0° | 120.0° |
| C20 | C15 | C06 | C01 | 140.3° | 65.0° |
| C20 | C15 | C06 | N05 | 37.4° | 115.0° |
| C20 | C15 | C16 | H19 | 179.3° | 180.0° |
| C15 | C06 | C01 | N05 | 177.7° | 180.0° |
| C15 | C06 | C01 | C02 | 179.1° | 180.0° |
| C15 | C06 | N05 | N09 | 2.8° | 0.0° |
| C15 | C06 | N05 | C04 | 179.1° | 179.9° |
| C15 | C06 | C01 | H16 | 0.9° | 0.4° |
| C06 | C15 | C16 | H19 | 0.4° | 0.0° |
| C06 | C15 | C20 | H20 | 0.2° | 0.0° |
| C06 | C01 | C02 | H16 | 180.0° | 179.6° |
| C06 | C01 | C02 | N03 | 0.6° | 0.1° |
| C01 | C06 | N05 | N09 | 179.4° | 179.9° |
| C01 | C06 | N05 | C04 | 1.3° | 0.0° |
| C06 | C01 | C02 | H17 | 179.4° | 180.0° |
| C02 | C01 | C06 | N05 | 1.4° | 0.0° |
| C01 | C02 | N03 | H17 | 180.0° | 179.9° |
| C01 | C02 | N03 | C04 | 0.3° | 0.1° |
| C06 | N05 | N09 | C04 | 178.3° | 179.9° |
| C06 | N05 | N09 | C08 | 179.4° | 180.0° |
| C06 | N05 | C04 | N03 | 0.4° | 0.0° |
| C06 | N05 | C04 | C07 | 179.2° | 180.0° |
| N05 | C06 | C01 | H16 | 178.6° | 179.7° |
| C02 | N03 | C04 | N05 | 0.4° | 0.0° |
| C02 | N03 | C04 | C07 | 179.9° | 179.9° |
| N03 | C02 | C01 | H16 | 179.4° | 179.7° |
| N09 | N05 | C04 | N03 | 178.9° | 179.9° |
| N09 | N05 | C04 | C07 | 0.7° | 0.1° |
| N05 | N09 | C08 | C07 | 0.9° | 0.0° |
| N05 | N09 | C08 | C27 | 178.8° | 179.9° |
| C04 | N05 | N09 | C08 | 1.1° | 0.1° |
| N05 | C04 | N03 | C07 | 179.5° | 180.0° |
| N05 | C04 | C07 | C08 | 0.2° | 0.1° |
| N05 | C04 | C07 | H18 | 179.8° | 179.9° |
| N09 | C08 | C07 | C04 | 0.5° | 0.0° |
| N09 | C08 | C07 | C27 | 179.7° | 180.0° |
| N09 | C08 | C27 | C26 | 21.4° | 0.0° |
| N09 | C08 | C27 | C28 | 157.6° | 179.7° |
| N09 | C08 | C07 | H18 | 179.6° | 179.9° |
| N03 | C04 | C07 | C08 | 179.4° | 180.0° |
| C04 | N03 | C02 | H17 | 179.7° | 180.0° |
| N03 | C04 | C07 | H18 | 0.6° | 0.1° |
| C04 | C07 | C08 | H18 | 180.0° | 179.9° |
| C04 | C07 | C08 | C27 | 179.2° | 180.0° |
| C07 | C08 | C27 | C26 | 158.9° | 180.0° |
| C07 | C08 | C27 | C28 | 22.0° | 0.2° |
| C08 | C27 | C26 | C28 | 179.0° | 179.7° |
| C08 | C27 | C26 | C25 | 180.0° | 180.0° |
| C08 | C27 | C28 | C24 | 179.8° | 179.7° |
| C08 | C27 | C26 | H15 | 0.0° | 0.3° |
| C27 | C08 | C07 | H18 | 0.7° | 0.2° |
| C08 | C27 | C28 | H21 | 0.2° | 0.2° |
| C27 | C26 | C25 | H15 | 180.0° | 179.7° |
| C27 | C26 | C25 | C23 | 0.5° | 0.1° |
| C26 | C27 | C28 | C24 | 1.1° | 0.5° |
| C27 | C26 | C25 | H14 | 179.6° | 180.0° |
| C26 | C27 | C28 | H21 | 178.9° | 179.9° |
| C25 | C26 | C27 | C28 | 1.0° | 0.3° |
| C26 | C25 | C23 | H14 | 180.0° | 179.9° |
| C26 | C25 | C23 | C24 | 0.1° | 0.1° |
| C26 | C25 | C23 | C22 | 179.5° | 179.8° |
| C27 | C28 | C24 | H21 | 180.0° | 179.6° |
| C27 | C28 | C24 | C23 | 0.8° | 0.5° |
| C27 | C28 | C24 | H13 | 179.2° | 179.6° |
| C28 | C27 | C26 | H15 | 179.0° | 180.0° |
| C25 | C23 | C24 | C28 | 0.2° | 0.3° |
| C25 | C23 | C24 | C22 | 179.6° | 179.7° |
| C25 | C23 | C22 | H10 | 90.2° | 90.3° |
| C25 | C23 | C22 | H11 | 149.8° | 29.7° |
| C25 | C23 | C22 | H12 | 29.8° | 149.7° |
| C25 | C23 | C24 | H13 | 179.7° | 179.8° |
| C23 | C25 | C26 | H15 | 179.5° | 179.7° |
| C28 | C24 | C23 | H13 | 180.0° | 179.9° |
| C28 | C24 | C23 | C22 | 179.3° | 180.0° |
| C24 | C23 | C22 | H10 | 90.2° | 90.0° |
| C24 | C23 | C22 | H11 | 29.8° | 150.0° |
| C24 | C23 | C22 | H12 | 149.8° | 30.0° |
| C24 | C23 | C25 | H14 | 179.9° | 180.0° |
| C23 | C24 | C28 | H21 | 179.3° | 179.9° |
| C23 | C22 | H10 | H11 | 120.0° | 120.0° |
| C23 | C22 | H10 | H12 | 120.0° | 120.0° |
| C23 | C22 | H11 | H12 | 120.0° | 119.9° |
| C22 | C23 | C24 | H13 | 0.7° | 0.1° |
| C22 | C23 | C25 | H14 | 0.5° | 0.3° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C24 | C28 | H21 | 0.8° | 0.0° |
| H14 | C25 | C26 | H15 | 0.4° | 0.3° |
| H16 | C01 | C02 | H17 | 0.6° | 0.3° |
