A1EFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C08 | sing | 1.53Å | 1.52Å | |
| C08 | N05 | sing | 1.46Å | 1.45Å | |
| N05 | C07 | sing | 1.46Å | 1.45Å | |
| N05 | C06 | sing | 1.39Å | 1.45Å | |
| C07 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| C06 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.47Å | 1.53Å | |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O01 | sing | 1.36Å | 1.39Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| O02 | C16 | doub | 1.22Å | 1.40Å | |
| C16 | C17 | sing | 1.48Å | 1.53Å | |
| C17 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.48Å | 1.53Å | |
| O03 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O04 | sing | 1.35Å | 1.26Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| O01 | H19 | sing | 0.97Å | 0.95Å | |
| O04 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C08 | N05 | 110.1° | 109.5° |
| C08 | C15 | H2 | 109.5° | 109.5° |
| C08 | C15 | H3 | 109.4° | 109.5° |
| C08 | C15 | H4 | 109.4° | 109.5° |
| C15 | C08 | H10 | 109.3° | 109.5° |
| C15 | C08 | H11 | 109.3° | 109.5° |
| C08 | N05 | C07 | 119.6° | 120.0° |
| C08 | N05 | C06 | 119.8° | 120.0° |
| N05 | C08 | H10 | 109.3° | 109.5° |
| N05 | C08 | H11 | 109.3° | 109.5° |
| C07 | N05 | C06 | 120.6° | 120.0° |
| N05 | C07 | C14 | 112.8° | 109.5° |
| N05 | C07 | H8 | 108.6° | 109.5° |
| N05 | C07 | H9 | 108.6° | 109.5° |
| N05 | C06 | C11 | 118.4° | 119.9° |
| N05 | C06 | C09 | 122.0° | 119.9° |
| C14 | C07 | H8 | 108.6° | 109.5° |
| C14 | C07 | H9 | 108.6° | 109.4° |
| C07 | C14 | H14 | 109.5° | 109.5° |
| C07 | C14 | H15 | 109.5° | 109.5° |
| C07 | C14 | H16 | 109.4° | 109.5° |
| C06 | C11 | C13 | 120.3° | 120.4° |
| C11 | C06 | C09 | 119.6° | 120.2° |
| C06 | C11 | H13 | 119.9° | 119.8° |
| C11 | C13 | C10 | 120.4° | 120.1° |
| C11 | C13 | H1 | 119.8° | 119.9° |
| C13 | C11 | H13 | 119.9° | 119.8° |
| C06 | C09 | C12 | 120.0° | 119.9° |
| C06 | C09 | H12 | 120.0° | 120.1° |
| C13 | C10 | C12 | 119.0° | 119.8° |
| C13 | C10 | C16 | 120.9° | 120.1° |
| C10 | C13 | H1 | 119.8° | 120.0° |
| C09 | C12 | C10 | 120.7° | 119.6° |
| C09 | C12 | O01 | 119.4° | 120.2° |
| C12 | C09 | H12 | 120.0° | 120.0° |
| C12 | C10 | C16 | 120.1° | 120.1° |
| C10 | C12 | O01 | 119.9° | 120.2° |
| C10 | C16 | O02 | 108.5° | 120.0° |
| C10 | C16 | C17 | 114.7° | 120.0° |
| C21 | C19 | C17 | 120.9° | 120.0° |
| C19 | C21 | C22 | 120.3° | 120.4° |
| C19 | C21 | H6 | 119.9° | 119.8° |
| C21 | C19 | H18 | 119.6° | 120.0° |
| C19 | C17 | C16 | 119.4° | 120.1° |
| C19 | C17 | C18 | 118.8° | 119.6° |
| C17 | C19 | H18 | 119.5° | 120.1° |
| C12 | O01 | H19 | 109.5° | 114.0° |
| C21 | C22 | C20 | 119.3° | 120.4° |
| C22 | C21 | H6 | 119.9° | 119.8° |
| C21 | C22 | H7 | 120.3° | 119.8° |
| O02 | C16 | C17 | 108.7° | 120.0° |
| C16 | C17 | C18 | 121.8° | 120.3° |
| C17 | C18 | C20 | 119.9° | 119.6° |
| C17 | C18 | C23 | 122.1° | 120.2° |
| C22 | C20 | C18 | 120.8° | 120.0° |
| C22 | C20 | H5 | 119.6° | 120.0° |
| C20 | C22 | H7 | 120.4° | 119.8° |
| C20 | C18 | C23 | 118.0° | 120.2° |
| C18 | C20 | H5 | 119.6° | 120.0° |
| C18 | C23 | O03 | 120.2° | 120.0° |
| C18 | C23 | O04 | 120.8° | 120.0° |
| O03 | C23 | O04 | 119.1° | 120.0° |
| C23 | O04 | H21 | 109.5° | 117.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H4 | 109.5° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C08 | N05 | H10 | 120.1° | 120.0° |
| C15 | C08 | N05 | H11 | 120.1° | 120.0° |
| C15 | C08 | N05 | C07 | 31.5° | 90.0° |
| C15 | C08 | N05 | C06 | 148.1° | 90.0° |
| C08 | C15 | H2 | H3 | 120.0° | 120.1° |
| C08 | C15 | H2 | H4 | 120.0° | 120.0° |
| C08 | C15 | H3 | H4 | 120.0° | 120.0° |
| C15 | C08 | H10 | H11 | 119.7° | 120.0° |
| C08 | N05 | C07 | C06 | 179.6° | 180.0° |
| C08 | N05 | C07 | C14 | 110.1° | 90.0° |
| C08 | N05 | C06 | C11 | 2.2° | 0.5° |
| C08 | N05 | C06 | C09 | 178.1° | 180.0° |
| N05 | C08 | C15 | H2 | 180.0° | 180.0° |
| N05 | C08 | C15 | H3 | 60.0° | 60.0° |
| N05 | C08 | C15 | H4 | 60.0° | 60.0° |
| C08 | N05 | C07 | H8 | 10.4° | 30.0° |
| C08 | N05 | C07 | H9 | 129.4° | 150.1° |
| N05 | C08 | H10 | H11 | 119.7° | 120.0° |
| N05 | C07 | C14 | H8 | 120.5° | 120.0° |
| N05 | C07 | C14 | H9 | 120.5° | 120.0° |
| C07 | N05 | C06 | C11 | 177.4° | 179.5° |
| C07 | N05 | C06 | C09 | 2.3° | 0.0° |
| N05 | C07 | H8 | H9 | 118.5° | 120.1° |
| C07 | N05 | C08 | H10 | 88.5° | 30.0° |
| C07 | N05 | C08 | H11 | 151.6° | 150.0° |
| N05 | C07 | C14 | H14 | 180.0° | 60.0° |
| N05 | C07 | C14 | H15 | 60.0° | 60.0° |
| N05 | C07 | C14 | H16 | 60.0° | 180.0° |
| C06 | N05 | C07 | C14 | 69.6° | 90.0° |
| N05 | C06 | C11 | C09 | 179.7° | 179.6° |
| N05 | C06 | C11 | C13 | 179.7° | 179.8° |
| N05 | C06 | C09 | C12 | 179.5° | 180.0° |
| C06 | N05 | C07 | H8 | 169.9° | 150.0° |
| C06 | N05 | C07 | H9 | 50.9° | 30.0° |
| C06 | N05 | C08 | H10 | 91.8° | 150.0° |
| C06 | N05 | C08 | H11 | 28.0° | 30.0° |
| N05 | C06 | C09 | H12 | 0.5° | 0.5° |
| N05 | C06 | C11 | H13 | 0.2° | 0.2° |
| C14 | C07 | H8 | H9 | 118.5° | 119.9° |
| C07 | C14 | H14 | H15 | 120.0° | 120.0° |
| C07 | C14 | H14 | H16 | 120.0° | 120.0° |
| C07 | C14 | H15 | H16 | 119.9° | 120.1° |
| C06 | C11 | C13 | H13 | 180.0° | 179.9° |
| C06 | C11 | C13 | C10 | 0.5° | 0.0° |
| C11 | C06 | C09 | C12 | 0.2° | 0.5° |
| C06 | C11 | C13 | H1 | 179.5° | 180.0° |
| C11 | C06 | C09 | H12 | 179.8° | 180.0° |
| C13 | C11 | C06 | C09 | 0.0° | 0.2° |
| C11 | C13 | C10 | H1 | 180.0° | 180.0° |
| C11 | C13 | C10 | C12 | 0.8° | 0.0° |
| C11 | C13 | C10 | C16 | 179.7° | 179.7° |
| C06 | C09 | C12 | H12 | 180.0° | 179.5° |
| C06 | C09 | C12 | C10 | 0.1° | 0.5° |
| C06 | C09 | C12 | O01 | 180.0° | 179.5° |
| C09 | C06 | C11 | H13 | 180.0° | 179.7° |
| C13 | C10 | C12 | C09 | 0.6° | 0.2° |
| C13 | C10 | C12 | C16 | 179.0° | 179.7° |
| C13 | C10 | C12 | O01 | 179.5° | 179.8° |
| C13 | C10 | C16 | O02 | 77.7° | 175.4° |
| C13 | C10 | C16 | C17 | 44.1° | 4.5° |
| C10 | C13 | C11 | H13 | 179.5° | 180.0° |
| C09 | C12 | C10 | O01 | 179.9° | 180.0° |
| C09 | C12 | C10 | C16 | 179.5° | 180.0° |
| C09 | C12 | O01 | H19 | 180.0° | 90.0° |
| C12 | C10 | C16 | O02 | 101.2° | 4.8° |
| C12 | C10 | C16 | C17 | 137.0° | 175.2° |
| C12 | C10 | C13 | H1 | 179.3° | 180.0° |
| C10 | C12 | C09 | H12 | 179.9° | 180.0° |
| C10 | C12 | O01 | H19 | 0.1° | 90.0° |
| C10 | C16 | C17 | C19 | 73.6° | 103.6° |
| C16 | C10 | C12 | O01 | 0.6° | 0.0° |
| C10 | C16 | O02 | C17 | 125.4° | 180.0° |
| C10 | C16 | C17 | C18 | 108.3° | 76.7° |
| C16 | C10 | C13 | H1 | 0.3° | 0.2° |
| C21 | C19 | C17 | H18 | 180.0° | 180.0° |
| C19 | C21 | C22 | H6 | 180.0° | 179.2° |
| C21 | C19 | C17 | C16 | 179.4° | 179.7° |
| C21 | C19 | C17 | C18 | 1.2° | 0.0° |
| C19 | C21 | C22 | C20 | 0.2° | 0.9° |
| C19 | C21 | C22 | H7 | 179.8° | 179.3° |
| C17 | C19 | C21 | C22 | 0.8° | 0.5° |
| C19 | C17 | C16 | O02 | 48.0° | 76.5° |
| C19 | C17 | C16 | C18 | 178.1° | 179.7° |
| C19 | C17 | C18 | C20 | 1.1° | 0.2° |
| C19 | C17 | C18 | C23 | 179.7° | 179.8° |
| C17 | C19 | C21 | H6 | 179.2° | 179.8° |
| O01 | C12 | C09 | H12 | 0.0° | 0.0° |
| C21 | C22 | C20 | H7 | 180.0° | 179.9° |
| C21 | C22 | C20 | C18 | 0.1° | 0.6° |
| C21 | C22 | C20 | H5 | 179.9° | 179.5° |
| C22 | C21 | C19 | H18 | 179.2° | 179.5° |
| O02 | C16 | C17 | C18 | 130.1° | 103.2° |
| C16 | C17 | C18 | C20 | 179.2° | 179.9° |
| C16 | C17 | C18 | C23 | 1.6° | 0.1° |
| C16 | C17 | C19 | H18 | 0.6° | 0.3° |
| C17 | C18 | C20 | C22 | 0.5° | 0.1° |
| C17 | C18 | C20 | C23 | 179.2° | 180.0° |
| C17 | C18 | C23 | O03 | 65.4° | 5.8° |
| C17 | C18 | C23 | O04 | 115.8° | 174.3° |
| C17 | C18 | C20 | H5 | 179.5° | 180.0° |
| C18 | C17 | C19 | H18 | 178.8° | 180.0° |
| C22 | C20 | C18 | H5 | 180.0° | 179.9° |
| C22 | C20 | C18 | C23 | 179.8° | 179.9° |
| C20 | C22 | C21 | H6 | 179.7° | 179.9° |
| C20 | C18 | C23 | O03 | 113.8° | 174.3° |
| C20 | C18 | C23 | O04 | 64.9° | 5.7° |
| C18 | C20 | C22 | H7 | 179.9° | 179.5° |
| C18 | C23 | O03 | O04 | 178.8° | 180.0° |
| C23 | C18 | C20 | H5 | 0.2° | 0.0° |
| C18 | C23 | O04 | H21 | 178.8° | 180.0° |
| O03 | C23 | O04 | H21 | 0.0° | 0.1° |
| H1 | C13 | C11 | H13 | 0.5° | 0.1° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H2 | C15 | C08 | H10 | 59.9° | 60.0° |
| H2 | C15 | C08 | H11 | 59.9° | 60.0° |
| H3 | C15 | C08 | H10 | 60.1° | 60.0° |
| H3 | C15 | C08 | H11 | 179.9° | 180.0° |
| H4 | C15 | C08 | H10 | 179.9° | 180.0° |
| H4 | C15 | C08 | H11 | 60.1° | 60.0° |
| H5 | C20 | C22 | H7 | 0.1° | 0.4° |
| H6 | C21 | C22 | H7 | 0.3° | 0.1° |
| H6 | C21 | C19 | H18 | 0.8° | 0.3° |
| H8 | C07 | C14 | H14 | 59.5° | 60.0° |
| H8 | C07 | C14 | H15 | 179.5° | 180.0° |
| H8 | C07 | C14 | H16 | 60.5° | 60.0° |
| H9 | C07 | C14 | H14 | 59.5° | 180.0° |
| H9 | C07 | C14 | H15 | 60.5° | 60.0° |
| H9 | C07 | C14 | H16 | 179.5° | 60.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
