VBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| O23 | C22 | doub | 1.22Å | 1.23Å | |
| C20 | C22 | sing | 1.41Å | 1.46Å | |
| C20 | C19 | doub | 1.36Å | 1.35Å | |
| C22 | N24 | sing | 1.34Å | 1.40Å | |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| C19 | C18 | sing | 1.42Å | 1.43Å | |
| N24 | C25 | sing | 1.46Å | 1.46Å | |
| N24 | C26 | sing | 1.35Å | 1.36Å | |
| C18 | C26 | doub | 1.38Å | 1.36Å | |
| C18 | C16 | sing | 1.47Å | 1.51Å | |
| C16 | N06 | sing | 1.35Å | 1.35Å | |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| O04 | C03 | doub | 1.21Å | 1.23Å | |
| N02 | C03 | sing | 1.35Å | 1.33Å | |
| C03 | C05 | sing | 1.51Å | 1.51Å | |
| N06 | C05 | sing | 1.46Å | 1.45Å | |
| N06 | C07 | sing | 1.47Å | 1.47Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| N02 | H10 | sing | 0.97Å | 1.00Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C22 | 118.0° | 120.3° |
| C21 | C20 | C19 | 122.5° | 120.2° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| O23 | C22 | C20 | 124.1° | 119.7° |
| O23 | C22 | N24 | 119.3° | 119.8° |
| C22 | C20 | C19 | 119.5° | 119.5° |
| C20 | C22 | N24 | 116.6° | 120.5° |
| C20 | C19 | C18 | 122.0° | 119.0° |
| C20 | C19 | H22 | 119.0° | 120.5° |
| C22 | N24 | C25 | 117.7° | 119.5° |
| C22 | N24 | C26 | 122.1° | 121.1° |
| O17 | C16 | C18 | 118.1° | 120.0° |
| O17 | C16 | N06 | 122.7° | 120.0° |
| C19 | C18 | C26 | 117.8° | 119.5° |
| C19 | C18 | C16 | 118.6° | 120.3° |
| C18 | C19 | H22 | 119.0° | 120.5° |
| C25 | N24 | C26 | 120.3° | 119.4° |
| N24 | C25 | H23 | 109.5° | 109.5° |
| N24 | C25 | H24 | 109.5° | 109.4° |
| N24 | C25 | H25 | 109.5° | 109.4° |
| N24 | C26 | C18 | 122.1° | 120.4° |
| N24 | C26 | H6 | 118.9° | 119.8° |
| C26 | C18 | C16 | 123.5° | 120.3° |
| C18 | C26 | H6 | 119.0° | 119.7° |
| C18 | C16 | N06 | 119.2° | 120.0° |
| C16 | N06 | C05 | 117.5° | 120.0° |
| C16 | N06 | C07 | 125.0° | 120.0° |
| C01 | N02 | C03 | 122.5° | 120.0° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.4° | 109.5° |
| C01 | N02 | H10 | 118.8° | 120.0° |
| O04 | C03 | N02 | 122.7° | 120.0° |
| O04 | C03 | C05 | 120.6° | 120.0° |
| N02 | C03 | C05 | 116.7° | 120.0° |
| C03 | N02 | H10 | 118.7° | 120.1° |
| C03 | C05 | N06 | 113.5° | 109.5° |
| C03 | C05 | H11 | 108.5° | 109.5° |
| C03 | C05 | H12 | 108.4° | 109.5° |
| C05 | N06 | C07 | 117.4° | 120.0° |
| N06 | C05 | H11 | 108.4° | 109.5° |
| N06 | C05 | H12 | 108.4° | 109.5° |
| N06 | C07 | C08 | 116.3° | 109.5° |
| N06 | C07 | H13 | 107.7° | 109.4° |
| N06 | C07 | H14 | 107.8° | 109.5° |
| C07 | C08 | C10 | 109.6° | 109.5° |
| C07 | C08 | C09 | 111.3° | 109.5° |
| C08 | C07 | H13 | 107.7° | 109.5° |
| C08 | C07 | H14 | 107.7° | 109.5° |
| C07 | C08 | H15 | 107.7° | 109.5° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | H1 | 120.2° | 120.0° |
| C13 | C12 | H20 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H1 | 120.2° | 120.0° |
| C13 | C14 | H21 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | H19 | 119.6° | 120.0° |
| C11 | C12 | H20 | 119.9° | 120.0° |
| C14 | C15 | C10 | 120.7° | 120.0° |
| C14 | C15 | H2 | 119.6° | 120.0° |
| C15 | C14 | H21 | 119.9° | 120.0° |
| C11 | C10 | C15 | 118.5° | 120.0° |
| C11 | C10 | C08 | 120.3° | 119.9° |
| C10 | C11 | H19 | 119.6° | 120.0° |
| C15 | C10 | C08 | 121.2° | 120.0° |
| C10 | C15 | H2 | 119.6° | 120.0° |
| C10 | C08 | C09 | 112.2° | 109.5° |
| C10 | C08 | H15 | 108.0° | 109.4° |
| C09 | C08 | H15 | 107.9° | 109.5° |
| C08 | C09 | H16 | 109.5° | 109.5° |
| C08 | C09 | H17 | 109.5° | 109.5° |
| C08 | C09 | H18 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.4° | 109.5° |
| H3 | C21 | H5 | 109.4° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H11 | C05 | H12 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.5° |
| H16 | C09 | H17 | 109.4° | 109.4° |
| H16 | C09 | H18 | 109.5° | 109.5° |
| H17 | C09 | H18 | 109.5° | 109.4° |
| H23 | C25 | H24 | 109.5° | 109.5° |
| H23 | C25 | H25 | 109.5° | 109.5° |
| H24 | C25 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C22 | O23 | 0.3° | 0.2° |
| C21 | C20 | C22 | C19 | 179.9° | 179.7° |
| C21 | C20 | C22 | N24 | 179.6° | 179.7° |
| C21 | C20 | C19 | C18 | 179.4° | 179.7° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H5 | 120.0° | 120.0° |
| C21 | C20 | C19 | H22 | 0.6° | 0.3° |
| O23 | C22 | C20 | N24 | 179.9° | 180.0° |
| O23 | C22 | C20 | C19 | 179.7° | 179.9° |
| O23 | C22 | N24 | C25 | 0.0° | 0.0° |
| O23 | C22 | N24 | C26 | 179.4° | 180.0° |
| C22 | C20 | C19 | C18 | 0.7° | 0.0° |
| C20 | C22 | N24 | C25 | 179.9° | 180.0° |
| C20 | C22 | N24 | C26 | 0.6° | 0.0° |
| C22 | C20 | C21 | H3 | 180.0° | 0.0° |
| C22 | C20 | C21 | H4 | 60.0° | 120.0° |
| C22 | C20 | C21 | H5 | 60.0° | 120.0° |
| C22 | C20 | C19 | H22 | 179.3° | 180.0° |
| C19 | C20 | C22 | N24 | 0.4° | 0.0° |
| C20 | C19 | C18 | H22 | 180.0° | 179.9° |
| C20 | C19 | C18 | C26 | 1.4° | 0.0° |
| C20 | C19 | C18 | C16 | 178.6° | 179.9° |
| C19 | C20 | C21 | H3 | 0.0° | 179.7° |
| C19 | C20 | C21 | H4 | 119.9° | 60.3° |
| C19 | C20 | C21 | H5 | 120.0° | 59.7° |
| C22 | N24 | C25 | C26 | 179.5° | 180.0° |
| C22 | N24 | C26 | C18 | 0.2° | 0.0° |
| C22 | N24 | C26 | H6 | 179.9° | 180.0° |
| C22 | N24 | C25 | H23 | 180.0° | 0.0° |
| C22 | N24 | C25 | H24 | 60.0° | 120.0° |
| C22 | N24 | C25 | H25 | 60.0° | 120.0° |
| O17 | C16 | C18 | C19 | 99.3° | 83.6° |
| O17 | C16 | C18 | C26 | 77.7° | 96.3° |
| O17 | C16 | C18 | N06 | 178.2° | 179.9° |
| O17 | C16 | N06 | C05 | 2.3° | 175.8° |
| O17 | C16 | N06 | C07 | 177.6° | 4.3° |
| C19 | C18 | C26 | N24 | 1.2° | 0.0° |
| C19 | C18 | C26 | C16 | 177.1° | 180.0° |
| C19 | C18 | C16 | N06 | 82.5° | 96.3° |
| C19 | C18 | C26 | H6 | 178.9° | 180.0° |
| C25 | N24 | C26 | C18 | 179.3° | 180.0° |
| C25 | N24 | C26 | H6 | 0.7° | 0.0° |
| N24 | C25 | H23 | H24 | 120.0° | 120.0° |
| N24 | C25 | H23 | H25 | 120.0° | 120.0° |
| N24 | C25 | H24 | H25 | 120.0° | 120.0° |
| N24 | C26 | C18 | H6 | 180.0° | 180.0° |
| N24 | C26 | C18 | C16 | 178.2° | 180.0° |
| C26 | N24 | C25 | H23 | 0.5° | 180.0° |
| C26 | N24 | C25 | H24 | 119.5° | 60.0° |
| C26 | N24 | C25 | H25 | 120.5° | 60.0° |
| C26 | C18 | C16 | N06 | 100.4° | 83.7° |
| C26 | C18 | C19 | H22 | 178.5° | 180.0° |
| C18 | C16 | N06 | C05 | 179.6° | 4.2° |
| C18 | C16 | N06 | C07 | 4.3° | 175.7° |
| C16 | C18 | C26 | H6 | 1.8° | 0.1° |
| C16 | C18 | C19 | H22 | 1.3° | 0.0° |
| C16 | N06 | C05 | C03 | 74.6° | 95.0° |
| C16 | N06 | C05 | C07 | 175.7° | 179.9° |
| C16 | N06 | C07 | C08 | 115.2° | 90.0° |
| C16 | N06 | C05 | H11 | 46.1° | 145.0° |
| C16 | N06 | C05 | H12 | 164.9° | 25.0° |
| C16 | N06 | C07 | H13 | 123.8° | 30.0° |
| C16 | N06 | C07 | H14 | 5.8° | 149.9° |
| C01 | N02 | C03 | O04 | 0.0° | 0.1° |
| C01 | N02 | C03 | H10 | 180.0° | 179.9° |
| C01 | N02 | C03 | C05 | 179.8° | 180.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O04 | C03 | N02 | C05 | 179.9° | 179.9° |
| O04 | C03 | C05 | N06 | 10.3° | 0.1° |
| O04 | C03 | N02 | H10 | 180.0° | 180.0° |
| O04 | C03 | C05 | H11 | 130.9° | 120.0° |
| O04 | C03 | C05 | H12 | 110.3° | 120.0° |
| N02 | C03 | C05 | N06 | 169.8° | 180.0° |
| C03 | N02 | C01 | H7 | 180.0° | 60.0° |
| C03 | N02 | C01 | H8 | 60.0° | 60.1° |
| C03 | N02 | C01 | H9 | 60.0° | 180.0° |
| N02 | C03 | C05 | H11 | 49.2° | 60.1° |
| N02 | C03 | C05 | H12 | 69.6° | 59.9° |
| C03 | C05 | N06 | H11 | 120.6° | 120.0° |
| C03 | C05 | N06 | H12 | 120.6° | 120.1° |
| C03 | C05 | N06 | C07 | 101.1° | 84.9° |
| C05 | C03 | N02 | H10 | 0.1° | 0.1° |
| C03 | C05 | H11 | H12 | 118.1° | 120.0° |
| C05 | N06 | C07 | C08 | 69.5° | 90.1° |
| N06 | C05 | H11 | H12 | 118.1° | 120.0° |
| C05 | N06 | C07 | H13 | 51.5° | 150.0° |
| C05 | N06 | C07 | H14 | 169.5° | 30.0° |
| N06 | C07 | C08 | H13 | 121.0° | 119.9° |
| N06 | C07 | C08 | H14 | 121.0° | 120.0° |
| N06 | C07 | C08 | C10 | 68.9° | 175.0° |
| N06 | C07 | C08 | C09 | 166.5° | 65.0° |
| C07 | N06 | C05 | H11 | 138.3° | 35.1° |
| C07 | N06 | C05 | H12 | 19.5° | 155.0° |
| N06 | C07 | H13 | H14 | 116.9° | 120.0° |
| N06 | C07 | C08 | H15 | 48.4° | 55.0° |
| C07 | C08 | C10 | C11 | 101.5° | 59.8° |
| C07 | C08 | C10 | C15 | 77.7° | 120.0° |
| C07 | C08 | C10 | C09 | 124.1° | 120.0° |
| C07 | C08 | C10 | H15 | 117.1° | 120.0° |
| C07 | C08 | C09 | H15 | 118.0° | 120.0° |
| C08 | C07 | H13 | H14 | 116.9° | 120.1° |
| C07 | C08 | C09 | H16 | 180.0° | 60.0° |
| C07 | C08 | C09 | H17 | 60.0° | 180.0° |
| C07 | C08 | C09 | H18 | 60.0° | 60.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.6° |
| C13 | C12 | C11 | H20 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H19 | 179.9° | 180.0° |
| C12 | C13 | C14 | H21 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.4° |
| C13 | C14 | C15 | H21 | 180.0° | 179.6° |
| C13 | C14 | C15 | C10 | 0.8° | 0.1° |
| C13 | C14 | C15 | H2 | 179.2° | 180.0° |
| C14 | C13 | C12 | H20 | 179.9° | 180.0° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.2° |
| C12 | C11 | C10 | C08 | 179.8° | 180.0° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C14 | C15 | C10 | C11 | 1.0° | 0.2° |
| C14 | C15 | C10 | H2 | 180.0° | 179.9° |
| C14 | C15 | C10 | C08 | 179.9° | 180.0° |
| C15 | C14 | C13 | H1 | 179.8° | 179.9° |
| C11 | C10 | C15 | C08 | 179.2° | 179.8° |
| C11 | C10 | C08 | C09 | 134.4° | 60.3° |
| C11 | C10 | C15 | H2 | 179.0° | 179.7° |
| C11 | C10 | C08 | H15 | 15.6° | 179.7° |
| C10 | C11 | C12 | H20 | 179.9° | 179.7° |
| C15 | C10 | C08 | C09 | 46.5° | 120.0° |
| C15 | C10 | C08 | H15 | 165.2° | 0.1° |
| C15 | C10 | C11 | H19 | 179.4° | 179.7° |
| C10 | C15 | C14 | H21 | 179.2° | 179.7° |
| C10 | C08 | C09 | H15 | 118.8° | 120.0° |
| C08 | C10 | C15 | H2 | 0.2° | 0.1° |
| C10 | C08 | C07 | H13 | 170.1° | 65.1° |
| C10 | C08 | C07 | H14 | 52.1° | 54.9° |
| C10 | C08 | C09 | H16 | 56.8° | 60.0° |
| C10 | C08 | C09 | H17 | 176.8° | 60.0° |
| C10 | C08 | C09 | H18 | 63.2° | 179.9° |
| C08 | C10 | C11 | H19 | 0.2° | 0.0° |
| C09 | C08 | C07 | H13 | 45.5° | 55.0° |
| C09 | C08 | C07 | H14 | 72.5° | 175.0° |
| C08 | C09 | H16 | H17 | 120.0° | 120.0° |
| C08 | C09 | H16 | H18 | 120.0° | 120.0° |
| C08 | C09 | H17 | H18 | 120.0° | 120.0° |
| H1 | C13 | C12 | H20 | 0.1° | 0.4° |
| H1 | C13 | C14 | H21 | 0.2° | 0.3° |
| H2 | C15 | C14 | H21 | 0.8° | 0.4° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | N02 | H10 | 0.0° | 119.9° |
| H8 | C01 | N02 | H10 | 120.0° | 120.0° |
| H9 | C01 | N02 | H10 | 120.0° | 0.1° |
| H13 | C07 | C08 | H15 | 72.6° | 175.0° |
| H14 | C07 | C08 | H15 | 169.4° | 65.0° |
| H15 | C08 | C09 | H16 | 62.0° | 180.0° |
| H15 | C08 | C09 | H17 | 58.0° | 60.0° |
| H15 | C08 | C09 | H18 | 178.0° | 60.0° |
| H16 | C09 | H17 | H18 | 120.0° | 120.0° |
| H19 | C11 | C12 | H20 | 0.1° | 0.3° |
| H23 | C25 | H24 | H25 | 120.0° | 120.1° |
