5ES
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.42Å | |
| C02 | C05 | doub | 1.39Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.40Å | 1.29Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.57Å | |
| F27 | C26 | sing | 1.35Å | 1.31Å | |
| C08 | C09 | sing | 1.48Å | 1.51Å | |
| C08 | C16 | doub | 1.36Å | 1.36Å | |
| C09 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.47Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.35Å | |
| C16 | C17 | sing | 1.47Å | 1.55Å | |
| C26 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C26 | C28 | sing | 1.38Å | 1.46Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.35Å | Aromatic |
| C17 | C30 | doub | 1.40Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.44Å | Aromatic |
| C30 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | N22 | sing | 1.40Å | 1.45Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | N22 | sing | 1.40Å | 1.39Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O13 | H8 | sing | 0.97Å | 0.95Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C05 | 119.8° | 119.9° |
| O01 | C02 | C03 | 119.9° | 119.9° |
| C02 | O01 | H1 | 109.5° | 114.0° |
| C05 | C02 | C03 | 120.2° | 120.1° |
| C02 | C05 | C06 | 120.1° | 120.1° |
| C02 | C05 | H4 | 120.0° | 119.9° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C02 | C03 | H2 | 120.0° | 119.9° |
| C05 | C06 | C07 | 119.6° | 119.9° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | H5 | 120.2° | 120.0° |
| C03 | C04 | C07 | 119.5° | 119.9° |
| C04 | C03 | H2 | 120.0° | 119.9° |
| C03 | C04 | H3 | 120.2° | 120.0° |
| C06 | C07 | C04 | 120.5° | 119.8° |
| C06 | C07 | C08 | 119.9° | 120.1° |
| C07 | C06 | H5 | 120.2° | 120.1° |
| C04 | C07 | C08 | 119.6° | 120.1° |
| C07 | C04 | H3 | 120.2° | 120.1° |
| C07 | C08 | C09 | 118.4° | 120.0° |
| C07 | C08 | C16 | 117.0° | 120.0° |
| F27 | C26 | C25 | 119.8° | 119.9° |
| F27 | C26 | C28 | 120.0° | 120.0° |
| C09 | C08 | C16 | 124.6° | 120.0° |
| C08 | C09 | C10 | 120.3° | 120.1° |
| C08 | C09 | C15 | 120.5° | 120.1° |
| C08 | C16 | C17 | 125.1° | 120.0° |
| C08 | C16 | H11 | 117.5° | 120.0° |
| C10 | C09 | C15 | 119.3° | 119.9° |
| C09 | C10 | C11 | 120.2° | 119.9° |
| C09 | C10 | H6 | 119.9° | 120.1° |
| C09 | C15 | C14 | 120.5° | 119.9° |
| C09 | C15 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H6 | 119.9° | 120.0° |
| C10 | C11 | H7 | 119.8° | 120.0° |
| C15 | C14 | C12 | 120.2° | 120.1° |
| C15 | C14 | H9 | 119.9° | 119.9° |
| C14 | C15 | H10 | 119.8° | 120.1° |
| C11 | C12 | C14 | 119.5° | 120.2° |
| C11 | C12 | O13 | 120.0° | 119.8° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| C14 | C12 | O13 | 120.5° | 119.9° |
| C12 | C14 | H9 | 119.9° | 120.0° |
| C12 | O13 | H8 | 109.5° | 114.0° |
| C16 | C17 | C30 | 119.0° | 120.1° |
| C16 | C17 | C18 | 121.8° | 120.1° |
| C17 | C16 | H11 | 117.5° | 120.0° |
| C25 | C26 | C28 | 120.2° | 120.1° |
| C26 | C25 | C24 | 119.9° | 120.0° |
| C26 | C25 | H17 | 120.0° | 120.0° |
| C26 | C28 | C29 | 120.0° | 120.0° |
| C26 | C28 | H18 | 120.0° | 119.9° |
| C25 | C24 | C23 | 120.2° | 119.9° |
| C25 | C24 | H16 | 119.9° | 120.0° |
| C24 | C25 | H17 | 120.1° | 120.0° |
| C28 | C29 | C23 | 119.6° | 120.0° |
| C29 | C28 | H18 | 120.0° | 120.0° |
| C28 | C29 | H19 | 120.2° | 120.0° |
| C30 | C17 | C18 | 119.2° | 119.7° |
| C17 | C30 | C21 | 120.1° | 119.7° |
| C17 | C30 | H20 | 120.0° | 120.1° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C17 | C18 | H12 | 119.7° | 120.0° |
| C24 | C23 | C29 | 120.1° | 119.9° |
| C24 | C23 | N22 | 119.8° | 120.0° |
| C23 | C24 | H16 | 119.9° | 120.1° |
| C30 | C21 | N22 | 120.4° | 120.0° |
| C30 | C21 | C20 | 119.9° | 120.0° |
| C21 | C30 | H20 | 120.0° | 120.1° |
| C29 | C23 | N22 | 120.1° | 120.1° |
| C23 | C29 | H19 | 120.2° | 120.0° |
| C23 | N22 | C21 | 120.3° | 120.0° |
| C23 | N22 | H15 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.3° |
| C19 | C18 | H12 | 119.7° | 120.0° |
| C18 | C19 | H13 | 120.1° | 119.9° |
| N22 | C21 | C20 | 119.7° | 120.0° |
| C21 | N22 | H15 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.3° |
| C21 | C20 | H14 | 119.8° | 119.8° |
| C20 | C19 | H13 | 120.1° | 119.9° |
| C19 | C20 | H14 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C05 | C03 | 179.8° | 179.6° |
| O01 | C02 | C05 | C06 | 179.9° | 180.0° |
| O01 | C02 | C03 | C04 | 180.0° | 180.0° |
| O01 | C02 | C03 | H2 | 0.0° | 0.1° |
| O01 | C02 | C05 | H4 | 0.1° | 0.0° |
| C02 | C05 | C06 | H4 | 180.0° | 180.0° |
| C05 | C02 | C03 | C04 | 0.2° | 0.4° |
| C02 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C02 | O01 | H1 | 180.0° | 90.0° |
| C05 | C02 | C03 | H2 | 179.8° | 179.7° |
| C02 | C05 | C06 | H5 | 179.8° | 180.0° |
| C03 | C02 | C05 | C06 | 0.1° | 0.3° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | C07 | 0.2° | 0.1° |
| C03 | C02 | O01 | H1 | 0.2° | 89.7° |
| C02 | C03 | C04 | H3 | 179.8° | 179.9° |
| C03 | C02 | C05 | H4 | 179.9° | 179.7° |
| C05 | C06 | C07 | H5 | 180.0° | 180.0° |
| C05 | C06 | C07 | C04 | 0.2° | 0.3° |
| C05 | C06 | C07 | C08 | 179.2° | 179.9° |
| C03 | C04 | C07 | C06 | 0.3° | 0.3° |
| C03 | C04 | C07 | H3 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 179.3° | 180.0° |
| C06 | C07 | C04 | C08 | 179.0° | 179.7° |
| C06 | C07 | C08 | C09 | 25.7° | 65.2° |
| C06 | C07 | C08 | C16 | 152.7° | 114.7° |
| C06 | C07 | C04 | H3 | 179.8° | 179.7° |
| C07 | C06 | C05 | H4 | 179.8° | 180.0° |
| C04 | C07 | C08 | C09 | 155.4° | 115.0° |
| C04 | C07 | C08 | C16 | 26.3° | 65.0° |
| C07 | C04 | C03 | H2 | 179.7° | 180.0° |
| C04 | C07 | C06 | H5 | 179.8° | 179.7° |
| C07 | C08 | C09 | C16 | 178.2° | 180.0° |
| C07 | C08 | C09 | C10 | 114.6° | 116.0° |
| C07 | C08 | C09 | C15 | 64.0° | 63.7° |
| C07 | C08 | C16 | C17 | 179.3° | 172.9° |
| C08 | C07 | C04 | H3 | 0.8° | 0.0° |
| C08 | C07 | C06 | H5 | 0.8° | 0.1° |
| C07 | C08 | C16 | H11 | 0.6° | 7.2° |
| F27 | C26 | C25 | C28 | 180.0° | 180.0° |
| F27 | C26 | C25 | C24 | 180.0° | 179.9° |
| F27 | C26 | C28 | C29 | 180.0° | 179.7° |
| F27 | C26 | C25 | H17 | 0.0° | 0.1° |
| F27 | C26 | C28 | H18 | 0.1° | 0.1° |
| C08 | C09 | C10 | C15 | 178.7° | 179.7° |
| C08 | C09 | C10 | C11 | 179.4° | 180.0° |
| C08 | C09 | C15 | C14 | 179.2° | 179.8° |
| C09 | C08 | C16 | C17 | 1.1° | 7.2° |
| C08 | C09 | C10 | H6 | 0.6° | 0.0° |
| C08 | C09 | C15 | H10 | 0.8° | 0.1° |
| C09 | C08 | C16 | H11 | 178.9° | 172.8° |
| C16 | C08 | C09 | C10 | 63.6° | 64.0° |
| C16 | C08 | C09 | C15 | 117.7° | 116.3° |
| C08 | C16 | C17 | H11 | 180.0° | 180.0° |
| C08 | C16 | C17 | C30 | 136.4° | 147.7° |
| C08 | C16 | C17 | C18 | 44.6° | 32.5° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C09 | C15 | C14 | 0.5° | 0.5° |
| C09 | C10 | C11 | C12 | 0.5° | 0.0° |
| C09 | C10 | C11 | H7 | 179.5° | 180.0° |
| C10 | C09 | C15 | H10 | 179.5° | 179.8° |
| C15 | C09 | C10 | C11 | 0.7° | 0.2° |
| C09 | C15 | C14 | H10 | 180.0° | 179.7° |
| C09 | C15 | C14 | C12 | 0.1° | 0.5° |
| C15 | C09 | C10 | H6 | 179.3° | 179.8° |
| C09 | C15 | C14 | H9 | 179.9° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | O13 | 179.9° | 180.0° |
| C15 | C14 | C12 | C11 | 0.1° | 0.3° |
| C15 | C14 | C12 | H9 | 180.0° | 179.8° |
| C15 | C14 | C12 | O13 | 179.9° | 179.7° |
| C11 | C12 | C14 | O13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 179.5° | 180.0° |
| C11 | C12 | O13 | H8 | 180.0° | 90.1° |
| C11 | C12 | C14 | H9 | 179.9° | 180.0° |
| C14 | C12 | C11 | H7 | 179.9° | 180.0° |
| C14 | C12 | O13 | H8 | 0.0° | 89.9° |
| C12 | C14 | C15 | H10 | 179.9° | 179.8° |
| O13 | C12 | C11 | H7 | 0.0° | 0.0° |
| O13 | C12 | C14 | H9 | 0.1° | 0.0° |
| C16 | C17 | C30 | C18 | 179.0° | 179.8° |
| C16 | C17 | C30 | C21 | 179.7° | 179.7° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H12 | 0.1° | 0.0° |
| C16 | C17 | C30 | H20 | 0.2° | 0.1° |
| C26 | C25 | C24 | H17 | 180.0° | 180.0° |
| C25 | C26 | C28 | C29 | 0.1° | 0.2° |
| C26 | C25 | C24 | C23 | 0.1° | 0.1° |
| C26 | C25 | C24 | H16 | 179.9° | 180.0° |
| C25 | C26 | C28 | H18 | 179.9° | 180.0° |
| C28 | C26 | C25 | C24 | 0.0° | 0.0° |
| C26 | C28 | C29 | H18 | 180.0° | 179.8° |
| C26 | C28 | C29 | C23 | 0.0° | 0.5° |
| C28 | C26 | C25 | H17 | 180.0° | 180.0° |
| C26 | C28 | C29 | H19 | 179.9° | 180.0° |
| C25 | C24 | C23 | H16 | 180.0° | 179.9° |
| C25 | C24 | C23 | C29 | 0.2° | 0.3° |
| C25 | C24 | C23 | N22 | 179.8° | 180.0° |
| C28 | C29 | C23 | C24 | 0.2° | 0.5° |
| C28 | C29 | C23 | H19 | 180.0° | 179.5° |
| C28 | C29 | C23 | N22 | 179.8° | 179.8° |
| C17 | C30 | C21 | H20 | 180.0° | 179.8° |
| C30 | C17 | C18 | C19 | 0.9° | 0.2° |
| C17 | C30 | C21 | N22 | 179.7° | 179.8° |
| C17 | C30 | C21 | C20 | 0.3° | 0.5° |
| C30 | C17 | C16 | H11 | 43.5° | 32.3° |
| C30 | C17 | C18 | H12 | 179.1° | 179.8° |
| C18 | C17 | C30 | C21 | 0.7° | 0.5° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C18 | C17 | C16 | H11 | 135.5° | 147.5° |
| C17 | C18 | C19 | H13 | 179.4° | 180.0° |
| C18 | C17 | C30 | H20 | 179.3° | 179.7° |
| C24 | C23 | C29 | N22 | 180.0° | 179.7° |
| C24 | C23 | N22 | C21 | 85.9° | 33.1° |
| C24 | C23 | N22 | H15 | 94.1° | 146.9° |
| C23 | C24 | C25 | H17 | 179.9° | 179.9° |
| C24 | C23 | C29 | H19 | 179.8° | 180.0° |
| C30 | C21 | N22 | C23 | 21.5° | 25.5° |
| C30 | C21 | N22 | C20 | 180.0° | 179.7° |
| C30 | C21 | C20 | C19 | 0.1° | 0.3° |
| C30 | C21 | C20 | H14 | 180.0° | 179.8° |
| C30 | C21 | N22 | H15 | 158.5° | 154.5° |
| C29 | C23 | N22 | C21 | 94.1° | 147.2° |
| C29 | C23 | N22 | H15 | 86.0° | 32.8° |
| C29 | C23 | C24 | H16 | 179.8° | 179.8° |
| C23 | C29 | C28 | H18 | 180.0° | 179.7° |
| C23 | N22 | C21 | H15 | 180.0° | 180.0° |
| C23 | N22 | C21 | C20 | 158.5° | 154.8° |
| N22 | C23 | C24 | H16 | 0.2° | 0.1° |
| N22 | C23 | C29 | H19 | 0.2° | 0.3° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | H14 | 179.8° | 179.9° |
| N22 | C21 | C20 | C19 | 180.0° | 180.0° |
| N22 | C21 | C20 | H14 | 0.0° | 0.1° |
| N22 | C21 | C30 | H20 | 0.3° | 0.0° |
| C21 | C20 | C19 | H14 | 180.0° | 179.9° |
| C21 | C20 | C19 | H13 | 179.8° | 180.0° |
| C20 | C21 | N22 | H15 | 21.4° | 25.2° |
| C20 | C21 | C30 | H20 | 179.7° | 179.7° |
| C20 | C19 | C18 | H12 | 179.4° | 180.0° |
| H2 | C03 | C04 | H3 | 0.2° | 0.1° |
| H4 | C05 | C06 | H5 | 0.2° | 0.0° |
| H6 | C10 | C11 | H7 | 0.5° | 0.0° |
| H9 | C14 | C15 | H10 | 0.2° | 0.0° |
| H12 | C18 | C19 | H13 | 0.6° | 0.0° |
| H13 | C19 | C20 | H14 | 0.2° | 0.0° |
| H16 | C24 | C25 | H17 | 0.1° | 0.0° |
| H18 | C28 | C29 | H19 | 0.0° | 0.2° |
