2CW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | sing | 1.43Å | 1.43Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | C05 | sing | 1.53Å | 1.53Å | |
| N03 | O04 | doub | 1.22Å | 1.46Å | |
| N03 | C02 | sing | 1.35Å | 1.34Å | |
| C29 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C02 | sing | 1.51Å | 1.53Å | |
| C05 | N06 | sing | 1.47Å | 1.47Å | |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| N06 | C07 | sing | 1.35Å | 1.34Å | |
| O25 | C07 | doub | 1.22Å | 1.23Å | |
| C07 | C08 | sing | 1.48Å | 1.39Å | |
| C24 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.39Å | |
| C12 | C13 | trip | 1.17Å | 1.35Å | |
| C13 | C14 | sing | 1.38Å | 1.34Å | |
| C14 | C15 | trip | 1.17Å | 1.23Å | |
| C15 | C16 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N22 | sing | 1.39Å | 1.33Å | |
| N06 | H3 | sing | 0.97Å | 1.00Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| N22 | H10 | sing | 0.97Å | 1.00Å | |
| N22 | H11 | sing | 0.97Å | 1.00Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| O27 | H15 | sing | 0.97Å | 0.95Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | C28 | 109.5° | 109.5° |
| O27 | C26 | C05 | 109.5° | 109.4° |
| O27 | C26 | H14 | 110.4° | 109.5° |
| C26 | O27 | H15 | 109.5° | 114.0° |
| C28 | C26 | C05 | 109.5° | 109.4° |
| C28 | C26 | H14 | 109.0° | 109.5° |
| C26 | C28 | H16 | 109.5° | 109.5° |
| C26 | C28 | H17 | 109.5° | 109.4° |
| C26 | C28 | H18 | 109.5° | 109.5° |
| C26 | C05 | C29 | 109.5° | 109.4° |
| C26 | C05 | C02 | 109.5° | 109.5° |
| C26 | C05 | N06 | 109.4° | 109.5° |
| C05 | C26 | H14 | 109.0° | 109.5° |
| O04 | N03 | C02 | 116.9° | 120.0° |
| N03 | C02 | C05 | 114.9° | 120.0° |
| N03 | C02 | O01 | 124.1° | 120.0° |
| C29 | C05 | C02 | 109.5° | 109.5° |
| C29 | C05 | N06 | 109.4° | 109.5° |
| C05 | C29 | H19 | 109.5° | 109.4° |
| C05 | C29 | H20 | 109.4° | 109.5° |
| C05 | C29 | H21 | 109.5° | 109.5° |
| C02 | C05 | N06 | 109.5° | 109.5° |
| C05 | C02 | O01 | 121.0° | 120.0° |
| C05 | N06 | C07 | 117.0° | 120.0° |
| C05 | N06 | H3 | 121.5° | 120.0° |
| N06 | C07 | O25 | 124.0° | 120.1° |
| N06 | C07 | C08 | 115.0° | 119.9° |
| C07 | N06 | H3 | 121.5° | 120.0° |
| O25 | C07 | C08 | 121.0° | 120.0° |
| C07 | C08 | C24 | 120.0° | 120.0° |
| C07 | C08 | C09 | 120.0° | 119.9° |
| C08 | C24 | C23 | 120.0° | 120.1° |
| C24 | C08 | C09 | 120.0° | 120.0° |
| C08 | C24 | H13 | 120.0° | 119.9° |
| C24 | C23 | C11 | 120.0° | 119.9° |
| C24 | C23 | H12 | 120.0° | 120.0° |
| C23 | C24 | H13 | 120.0° | 120.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C08 | C09 | H4 | 120.0° | 120.0° |
| C23 | C11 | C10 | 120.0° | 120.0° |
| C23 | C11 | C12 | 125.0° | 120.0° |
| C11 | C23 | H12 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C10 | C09 | H4 | 120.0° | 120.0° |
| C09 | C10 | H5 | 120.0° | 120.0° |
| C10 | C11 | C12 | 115.0° | 120.0° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C11 | C12 | C13 | 178.6° | 180.0° |
| C12 | C13 | C14 | 175.7° | 180.0° |
| C13 | C14 | C15 | 175.6° | 180.0° |
| C14 | C15 | C16 | 179.1° | 180.0° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | C21 | 120.0° | 120.1° |
| C17 | C16 | C21 | 120.0° | 119.8° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H6 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.0° | 119.9° |
| C16 | C21 | H9 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.1° |
| C18 | C17 | H6 | 120.0° | 120.0° |
| C17 | C18 | H7 | 120.0° | 119.9° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | C20 | H8 | 120.0° | 120.0° |
| C20 | C21 | H9 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C18 | C19 | N22 | 120.0° | 119.9° |
| C19 | C18 | H7 | 120.0° | 120.0° |
| C20 | C19 | N22 | 120.0° | 119.9° |
| C19 | C20 | H8 | 120.0° | 119.9° |
| C19 | N22 | H10 | 109.5° | 120.0° |
| C19 | N22 | H11 | 109.4° | 120.0° |
| H10 | N22 | H11 | 109.5° | 120.0° |
| H16 | C28 | H17 | 109.4° | 109.5° |
| H16 | C28 | H18 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.4° |
| H20 | C29 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | C28 | C05 | 120.1° | 119.9° |
| O27 | C26 | C28 | H14 | 120.8° | 120.0° |
| O27 | C26 | C05 | H14 | 120.8° | 120.0° |
| O27 | C26 | C05 | C29 | 68.1° | 60.0° |
| O27 | C26 | C05 | C02 | 52.0° | 60.0° |
| O27 | C26 | C05 | N06 | 172.0° | 180.0° |
| O27 | C26 | C28 | H16 | 180.0° | 59.9° |
| O27 | C26 | C28 | H17 | 60.0° | 60.0° |
| O27 | C26 | C28 | H18 | 60.0° | 180.0° |
| C28 | C26 | C05 | H14 | 119.1° | 120.1° |
| C28 | C26 | C05 | C29 | 171.9° | 180.0° |
| C28 | C26 | C05 | C02 | 68.0° | 60.0° |
| C28 | C26 | C05 | N06 | 51.9° | 60.1° |
| C28 | C26 | O27 | H15 | 180.0° | 59.9° |
| C26 | C28 | H16 | H17 | 120.0° | 119.9° |
| C26 | C28 | H16 | H18 | 120.0° | 120.0° |
| C26 | C28 | H17 | H18 | 120.0° | 119.9° |
| C26 | C05 | C02 | N03 | 85.8° | 84.7° |
| C26 | C05 | C29 | C02 | 120.0° | 120.0° |
| C26 | C05 | C29 | N06 | 120.0° | 120.0° |
| C26 | C05 | C02 | N06 | 120.0° | 120.0° |
| C26 | C05 | C02 | O01 | 94.2° | 95.0° |
| C26 | C05 | N06 | C07 | 175.3° | 59.9° |
| C26 | C05 | N06 | H3 | 4.7° | 120.0° |
| C05 | C26 | O27 | H15 | 59.9° | 60.0° |
| C05 | C26 | C28 | H16 | 59.9° | 60.0° |
| C05 | C26 | C28 | H17 | 60.1° | 180.0° |
| C05 | C26 | C28 | H18 | 179.9° | 60.1° |
| C26 | C05 | C29 | H19 | 180.0° | 180.0° |
| C26 | C05 | C29 | H20 | 60.0° | 60.0° |
| C26 | C05 | C29 | H21 | 60.0° | 60.1° |
| O04 | N03 | C02 | C05 | 179.9° | 179.8° |
| O04 | N03 | C02 | O01 | 0.0° | 0.0° |
| N03 | C02 | C05 | C29 | 34.3° | 155.3° |
| N03 | C02 | C05 | O01 | 180.0° | 179.8° |
| N03 | C02 | C05 | N06 | 154.2° | 35.3° |
| C29 | C05 | C02 | N06 | 120.0° | 120.0° |
| C29 | C05 | C02 | O01 | 145.7° | 24.9° |
| C29 | C05 | N06 | C07 | 55.3° | 60.0° |
| C29 | C05 | N06 | H3 | 124.7° | 120.1° |
| C29 | C05 | C26 | H14 | 52.8° | 59.9° |
| C05 | C29 | H19 | H20 | 120.0° | 120.0° |
| C05 | C29 | H19 | H21 | 120.0° | 119.9° |
| C05 | C29 | H20 | H21 | 120.0° | 120.0° |
| C02 | C05 | N06 | C07 | 64.7° | 180.0° |
| C02 | C05 | N06 | H3 | 115.3° | 0.0° |
| C02 | C05 | C26 | H14 | 172.8° | 180.0° |
| C02 | C05 | C29 | H19 | 60.0° | 60.0° |
| C02 | C05 | C29 | H20 | 180.0° | 180.0° |
| C02 | C05 | C29 | H21 | 60.1° | 59.9° |
| N06 | C05 | C02 | O01 | 25.7° | 144.9° |
| C05 | N06 | C07 | H3 | 180.0° | 179.9° |
| C05 | N06 | C07 | O25 | 0.0° | 0.0° |
| C05 | N06 | C07 | C08 | 180.0° | 180.0° |
| N06 | C05 | C26 | H14 | 67.2° | 60.0° |
| N06 | C05 | C29 | H19 | 60.0° | 60.1° |
| N06 | C05 | C29 | H20 | 60.0° | 60.0° |
| N06 | C05 | C29 | H21 | 179.9° | 180.0° |
| N06 | C07 | O25 | C08 | 180.0° | 180.0° |
| N06 | C07 | C08 | C24 | 35.4° | 0.3° |
| N06 | C07 | C08 | C09 | 144.6° | 180.0° |
| O25 | C07 | C08 | C24 | 144.6° | 179.7° |
| O25 | C07 | C08 | C09 | 35.4° | 0.0° |
| O25 | C07 | N06 | H3 | 180.0° | 180.0° |
| C07 | C08 | C24 | C09 | 180.0° | 179.7° |
| C07 | C08 | C24 | C23 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C08 | C07 | N06 | H3 | 0.0° | 0.0° |
| C07 | C08 | C09 | H4 | 0.0° | 0.1° |
| C07 | C08 | C24 | H13 | 0.1° | 0.0° |
| C08 | C24 | C23 | H13 | 180.0° | 179.7° |
| C08 | C24 | C23 | C11 | 0.0° | 0.6° |
| C24 | C08 | C09 | C10 | 0.0° | 0.3° |
| C24 | C08 | C09 | H4 | 180.0° | 179.8° |
| C08 | C24 | C23 | H12 | 180.0° | 179.7° |
| C23 | C24 | C08 | C09 | 0.0° | 0.6° |
| C24 | C23 | C11 | H12 | 180.0° | 179.7° |
| C24 | C23 | C11 | C10 | 0.0° | 0.3° |
| C24 | C23 | C11 | C12 | 178.5° | 179.7° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C09 | C08 | C24 | H13 | 179.9° | 179.7° |
| C23 | C11 | C10 | C09 | NaN° | 0.0° |
| C23 | C11 | C10 | C12 | 178.7° | 180.0° |
| C23 | C11 | C12 | C13 | 39.4° | 120.0° |
| C23 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C23 | C24 | H13 | 179.9° | 179.7° |
| C09 | C10 | C11 | H5 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 178.7° | 180.0° |
| C10 | C11 | C12 | C13 | 142.0° | 60.0° |
| C11 | C10 | C09 | H4 | 180.0° | 179.9° |
| C10 | C11 | C23 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 29.9° | 121.7° |
| C12 | C11 | C10 | H5 | 1.4° | 0.1° |
| C12 | C11 | C23 | H12 | 1.4° | 0.0° |
| C12 | C13 | C14 | C15 | 6.5° | 77.1° |
| C13 | C14 | C15 | C16 | 157.2° | 81.7° |
| C14 | C15 | C16 | C17 | 118.8° | 40.5° |
| C14 | C15 | C16 | C21 | 56.5° | 139.2° |
| C15 | C16 | C17 | C21 | 175.3° | 179.7° |
| C15 | C16 | C17 | C18 | 175.3° | 180.0° |
| C15 | C16 | C21 | C20 | 175.3° | 179.8° |
| C15 | C16 | C17 | H6 | 4.7° | 0.0° |
| C15 | C16 | C21 | H9 | 4.7° | 0.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H7 | 179.9° | 179.9° |
| C17 | C16 | C21 | H9 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C21 | C20 | H9 | 180.0° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C21 | C16 | C17 | H6 | 180.0° | 179.7° |
| C16 | C21 | C20 | H8 | 180.0° | 179.7° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | N22 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C21 | C20 | C19 | H8 | 180.0° | 179.8° |
| C21 | C20 | C19 | N22 | 180.0° | 179.7° |
| C18 | C19 | C20 | N22 | 179.8° | 180.0° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 179.9° | 179.9° |
| C18 | C19 | N22 | H10 | 180.0° | 0.1° |
| C18 | C19 | N22 | H11 | 60.0° | 180.0° |
| C20 | C19 | C18 | H7 | 179.8° | 179.9° |
| C19 | C20 | C21 | H9 | 179.9° | 179.7° |
| C20 | C19 | N22 | H10 | 0.2° | 179.9° |
| C20 | C19 | N22 | H11 | 119.8° | 0.0° |
| N22 | C19 | C18 | H7 | 0.0° | 0.0° |
| N22 | C19 | C20 | H8 | 0.1° | 0.1° |
| C19 | N22 | H10 | H11 | 120.0° | 179.9° |
| H4 | C09 | C10 | H5 | 0.0° | 0.0° |
| H6 | C17 | C18 | H7 | 0.1° | 0.1° |
| H8 | C20 | C21 | H9 | 0.0° | 0.1° |
| H12 | C23 | C24 | H13 | 0.1° | 0.0° |
| H14 | C26 | O27 | H15 | 60.1° | 180.0° |
| H14 | C26 | C28 | H16 | 59.2° | 180.0° |
| H14 | C26 | C28 | H17 | 179.2° | 60.0° |
| H14 | C26 | C28 | H18 | 60.8° | 60.0° |
| H16 | C28 | H17 | H18 | 120.0° | 120.1° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
