G2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C24 | C22 | sing | 1.53Å | 1.54Å | |
| O03 | C25 | sing | 1.44Å | 1.48Å | |
| O03 | C19 | sing | 1.37Å | 1.34Å | |
| C25 | O04 | sing | 1.44Å | 1.35Å | |
| C16 | C22 | sing | 1.53Å | 1.57Å | |
| C16 | C13 | sing | 1.53Å | 1.53Å | |
| C19 | C14 | doub | 1.38Å | 1.51Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| O04 | C20 | sing | 1.37Å | 1.46Å | |
| C13 | N05 | sing | 1.46Å | 1.46Å | |
| C14 | C08 | sing | 1.38Å | 1.59Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.50Å | Aromatic |
| N05 | C11 | sing | 1.40Å | 1.50Å | |
| N05 | C10 | sing | 1.35Å | 1.49Å | |
| O02 | C10 | doub | 1.21Å | 1.19Å | |
| C17 | C11 | doub | 1.39Å | 1.53Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.55Å | Aromatic |
| C11 | C07 | sing | 1.39Å | 1.50Å | Aromatic |
| C10 | C06 | sing | 1.50Å | 1.51Å | |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C08 | C12 | doub | 1.39Å | 1.31Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.51Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.60Å | Aromatic |
| C07 | C06 | sing | 1.50Å | 1.49Å | |
| C07 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C09 | sing | 1.54Å | 1.56Å | |
| C12 | O01 | sing | 1.36Å | 1.57Å | |
| C21 | C15 | sing | 1.38Å | 1.54Å | Aromatic |
| O01 | C09 | sing | 1.44Å | 1.35Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C24 | C22 | 109.6° | 109.5° |
| C26 | C24 | H8 | 109.4° | 109.4° |
| C26 | C24 | H9 | 109.4° | 109.5° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| C24 | C26 | H11 | 109.5° | 109.5° |
| C24 | C26 | H12 | 109.5° | 109.5° |
| C24 | C22 | C16 | 109.4° | 109.5° |
| C24 | C22 | H6 | 109.5° | 109.5° |
| C24 | C22 | H7 | 109.5° | 109.5° |
| C22 | C24 | H8 | 109.4° | 109.5° |
| C22 | C24 | H9 | 109.4° | 109.5° |
| C25 | O03 | C19 | 106.0° | 105.5° |
| O03 | C25 | O04 | 105.2° | 103.7° |
| O03 | C25 | H20 | 110.6° | 110.6° |
| O03 | C25 | H21 | 110.5° | 110.6° |
| O03 | C19 | C14 | 132.6° | 131.7° |
| O03 | C19 | C20 | 107.5° | 108.7° |
| C25 | O04 | C20 | 104.5° | 105.5° |
| O04 | C25 | H20 | 110.5° | 110.6° |
| O04 | C25 | H21 | 110.5° | 110.5° |
| C22 | C16 | C13 | 109.6° | 109.5° |
| C16 | C22 | H6 | 109.5° | 109.5° |
| C16 | C22 | H7 | 109.5° | 109.5° |
| C22 | C16 | H16 | 109.4° | 109.5° |
| C22 | C16 | H17 | 109.4° | 109.5° |
| C16 | C13 | N05 | 109.6° | 109.5° |
| C16 | C13 | H1 | 109.5° | 109.4° |
| C16 | C13 | H2 | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.4° | 109.4° |
| C13 | C16 | H17 | 109.4° | 109.4° |
| C14 | C19 | C20 | 119.9° | 119.7° |
| C19 | C14 | C08 | 119.4° | 120.2° |
| C19 | C14 | H15 | 120.3° | 119.9° |
| C19 | C20 | O04 | 107.1° | 108.6° |
| C19 | C20 | C18 | 120.4° | 120.0° |
| O04 | C20 | C18 | 132.6° | 131.4° |
| C13 | N05 | C11 | 125.9° | 124.0° |
| C13 | N05 | C10 | 125.9° | 123.9° |
| N05 | C13 | H1 | 109.4° | 109.5° |
| N05 | C13 | H2 | 109.4° | 109.5° |
| C14 | C08 | C06 | 130.7° | 132.8° |
| C14 | C08 | C12 | 120.8° | 120.7° |
| C08 | C14 | H15 | 120.3° | 119.9° |
| C20 | C18 | C12 | 119.7° | 120.4° |
| C20 | C18 | H18 | 120.2° | 119.8° |
| C11 | N05 | C10 | 108.2° | 112.1° |
| N05 | C11 | C17 | 131.9° | 130.8° |
| N05 | C11 | C07 | 107.8° | 110.2° |
| N05 | C10 | O02 | 125.4° | 126.7° |
| N05 | C10 | C06 | 107.8° | 106.6° |
| O02 | C10 | C06 | 126.8° | 126.7° |
| C11 | C17 | C23 | 119.8° | 120.2° |
| C17 | C11 | C07 | 120.3° | 118.9° |
| C11 | C17 | H4 | 120.1° | 119.8° |
| C17 | C23 | C21 | 119.8° | 120.4° |
| C23 | C17 | H4 | 120.1° | 119.9° |
| C17 | C23 | H19 | 120.1° | 119.9° |
| C11 | C07 | C06 | 108.3° | 105.7° |
| C11 | C07 | C15 | 120.7° | 120.6° |
| C10 | C06 | C08 | 117.0° | 112.3° |
| C10 | C06 | C07 | 108.0° | 105.3° |
| C10 | C06 | C09 | 92.2° | 111.9° |
| C06 | C08 | C12 | 108.5° | 106.5° |
| C08 | C06 | C07 | 114.0° | 112.4° |
| C08 | C06 | C09 | 103.6° | 103.3° |
| C08 | C12 | C18 | 119.9° | 119.0° |
| C08 | C12 | O01 | 109.0° | 111.3° |
| C23 | C21 | C15 | 119.7° | 119.8° |
| C23 | C21 | H5 | 120.2° | 120.1° |
| C21 | C23 | H19 | 120.1° | 119.8° |
| C18 | C12 | O01 | 131.1° | 129.8° |
| C12 | C18 | H18 | 120.2° | 119.7° |
| C06 | C07 | C15 | 131.0° | 133.7° |
| C07 | C06 | C09 | 120.7° | 111.9° |
| C07 | C15 | C21 | 119.7° | 120.1° |
| C07 | C15 | H3 | 120.2° | 120.0° |
| C06 | C09 | O01 | 104.2° | 102.5° |
| C06 | C09 | H13 | 110.8° | 110.8° |
| C06 | C09 | H14 | 110.8° | 110.8° |
| C12 | O01 | C09 | 106.1° | 109.4° |
| C21 | C15 | H3 | 120.1° | 120.0° |
| C15 | C21 | H5 | 120.2° | 120.1° |
| O01 | C09 | H13 | 110.8° | 110.9° |
| O01 | C09 | H14 | 110.7° | 110.9° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.4° | 109.5° |
| H13 | C09 | H14 | 109.5° | 110.7° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C24 | C22 | H8 | 120.0° | 120.0° |
| C26 | C24 | C22 | H9 | 120.0° | 120.0° |
| C26 | C24 | C22 | C16 | 175.3° | 180.0° |
| C26 | C24 | C22 | H6 | 64.7° | 60.0° |
| C26 | C24 | C22 | H7 | 55.3° | 60.0° |
| C26 | C24 | H8 | H9 | 119.9° | 120.0° |
| C24 | C26 | H10 | H11 | 120.0° | 120.0° |
| C24 | C26 | H10 | H12 | 120.0° | 120.0° |
| C24 | C26 | H11 | H12 | 120.0° | 120.0° |
| C24 | C22 | C16 | H6 | 120.0° | 120.0° |
| C24 | C22 | C16 | H7 | 120.0° | 120.0° |
| C24 | C22 | C16 | C13 | 112.9° | 180.0° |
| C24 | C22 | H6 | H7 | 120.0° | 120.0° |
| C22 | C24 | H8 | H9 | 119.9° | 120.0° |
| C22 | C24 | C26 | H10 | 180.0° | 180.0° |
| C22 | C24 | C26 | H11 | 60.0° | 60.0° |
| C22 | C24 | C26 | H12 | 60.0° | 60.0° |
| C24 | C22 | C16 | H16 | 7.1° | 60.0° |
| C24 | C22 | C16 | H17 | 127.0° | 60.0° |
| O03 | C25 | O04 | H20 | 119.3° | 118.7° |
| O03 | C25 | O04 | H21 | 119.3° | 118.6° |
| C25 | O03 | C19 | C14 | 162.2° | 162.8° |
| C25 | O03 | C19 | C20 | 18.0° | 17.2° |
| O03 | C25 | O04 | C20 | 29.6° | 27.3° |
| O03 | C25 | H20 | H21 | 122.0° | 122.9° |
| C19 | O03 | C25 | O04 | 30.9° | 27.2° |
| O03 | C19 | C14 | C20 | 179.8° | 180.0° |
| O03 | C19 | C20 | O04 | 0.1° | 0.2° |
| O03 | C19 | C14 | C08 | 179.9° | 180.0° |
| O03 | C19 | C20 | C18 | 180.0° | 179.8° |
| O03 | C19 | C14 | H15 | 0.1° | 0.0° |
| C19 | O03 | C25 | H20 | 150.2° | 91.5° |
| C19 | O03 | C25 | H21 | 88.4° | 145.7° |
| C25 | O04 | C20 | C19 | 19.4° | 17.5° |
| C25 | O04 | C20 | C18 | 160.4° | 162.5° |
| O04 | C25 | H20 | H21 | 122.0° | 122.7° |
| C22 | C16 | C13 | H16 | 120.0° | 120.0° |
| C22 | C16 | C13 | H17 | 120.0° | 120.0° |
| C22 | C16 | C13 | N05 | 149.9° | 180.0° |
| C22 | C16 | C13 | H1 | 29.9° | 60.0° |
| C22 | C16 | C13 | H2 | 90.1° | 60.0° |
| C16 | C22 | H6 | H7 | 120.0° | 120.0° |
| C16 | C22 | C24 | H8 | 55.3° | 60.0° |
| C16 | C22 | C24 | H9 | 64.7° | 60.0° |
| C22 | C16 | H16 | H17 | 119.9° | 120.0° |
| C16 | C13 | N05 | H1 | 120.0° | 120.0° |
| C16 | C13 | N05 | H2 | 120.0° | 120.1° |
| C16 | C13 | N05 | C11 | 12.0° | 90.0° |
| C16 | C13 | N05 | C10 | 168.1° | 90.1° |
| C16 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C16 | C22 | H6 | 127.1° | 60.0° |
| C13 | C16 | C22 | H7 | 7.1° | 60.0° |
| C13 | C16 | H16 | H17 | 119.9° | 119.9° |
| C14 | C19 | C20 | O04 | 180.0° | 179.8° |
| C19 | C14 | C08 | H15 | 180.0° | 180.0° |
| C14 | C19 | C20 | C18 | 0.2° | 0.2° |
| C19 | C14 | C08 | C06 | 179.9° | 179.6° |
| C19 | C14 | C08 | C12 | 0.0° | 0.4° |
| C19 | C20 | O04 | C18 | 179.8° | 180.0° |
| C20 | C19 | C14 | C08 | 0.1° | 0.0° |
| C19 | C20 | C18 | C12 | 0.1° | 0.0° |
| C20 | C19 | C14 | H15 | 179.9° | 180.0° |
| C19 | C20 | C18 | H18 | 179.8° | 179.9° |
| O04 | C20 | C18 | C12 | 179.9° | 180.0° |
| O04 | C20 | C18 | H18 | 0.0° | 0.1° |
| C20 | O04 | C25 | H20 | 149.0° | 91.3° |
| C20 | O04 | C25 | H21 | 89.7° | 145.9° |
| C13 | N05 | C11 | C10 | 179.9° | 180.0° |
| C13 | N05 | C10 | O02 | 0.4° | 0.3° |
| C13 | N05 | C11 | C17 | 0.0° | 0.0° |
| C13 | N05 | C11 | C07 | 179.9° | 180.0° |
| C13 | N05 | C10 | C06 | 180.0° | 180.0° |
| N05 | C13 | H1 | H2 | 119.9° | 120.0° |
| N05 | C13 | C16 | H16 | 90.0° | 59.9° |
| N05 | C13 | C16 | H17 | 29.9° | 60.0° |
| C14 | C08 | C06 | C10 | 96.8° | 74.4° |
| C14 | C08 | C06 | C12 | 179.9° | 180.0° |
| C14 | C08 | C12 | C18 | 0.1° | 0.6° |
| C14 | C08 | C06 | C07 | 30.5° | 44.2° |
| C14 | C08 | C06 | C09 | 163.6° | 165.0° |
| C14 | C08 | C12 | O01 | 180.0° | 179.2° |
| C20 | C18 | C12 | C08 | 0.0° | 0.4° |
| C20 | C18 | C12 | H18 | 180.0° | 179.9° |
| C20 | C18 | C12 | O01 | 180.0° | 179.4° |
| C11 | N05 | C10 | O02 | 179.7° | 179.8° |
| N05 | C11 | C17 | C07 | 179.9° | 179.9° |
| N05 | C11 | C17 | C23 | 180.0° | 180.0° |
| C11 | N05 | C10 | C06 | 0.1° | 0.1° |
| N05 | C11 | C07 | C06 | 0.1° | 0.0° |
| N05 | C11 | C07 | C15 | 179.9° | 180.0° |
| C11 | N05 | C13 | H1 | 108.1° | 30.0° |
| C11 | N05 | C13 | H2 | 132.0° | 150.0° |
| N05 | C11 | C17 | H4 | 0.0° | 0.1° |
| N05 | C10 | O02 | C06 | 179.5° | 179.6° |
| C10 | N05 | C11 | C17 | 179.9° | 179.9° |
| C10 | N05 | C11 | C07 | 0.1° | 0.0° |
| N05 | C10 | C06 | C08 | 130.2° | 122.5° |
| N05 | C10 | C06 | C07 | 0.1° | 0.1° |
| N05 | C10 | C06 | C09 | 123.4° | 121.9° |
| C10 | N05 | C13 | H1 | 71.8° | 150.0° |
| C10 | N05 | C13 | H2 | 48.1° | 30.0° |
| O02 | C10 | C06 | C08 | 49.4° | 57.2° |
| O02 | C10 | C06 | C07 | 179.6° | 179.8° |
| O02 | C10 | C06 | C09 | 57.1° | 58.4° |
| C11 | C17 | C23 | H4 | 180.0° | 179.9° |
| C11 | C17 | C23 | C21 | 0.0° | 0.0° |
| C17 | C11 | C07 | C06 | 179.9° | 180.0° |
| C17 | C11 | C07 | C15 | 0.1° | 0.1° |
| C11 | C17 | C23 | H19 | 180.0° | 180.0° |
| C23 | C17 | C11 | C07 | 0.1° | 0.0° |
| C17 | C23 | C21 | H19 | 180.0° | 180.0° |
| C17 | C23 | C21 | C15 | 0.0° | 0.0° |
| C17 | C23 | C21 | H5 | 180.0° | 180.0° |
| C11 | C07 | C06 | C10 | 0.0° | 0.1° |
| C11 | C07 | C06 | C08 | 131.9° | 122.5° |
| C11 | C07 | C06 | C15 | 179.8° | 179.9° |
| C11 | C07 | C06 | C09 | 103.8° | 121.8° |
| C11 | C07 | C15 | C21 | 0.1° | 0.0° |
| C11 | C07 | C15 | H3 | 179.9° | 180.0° |
| C07 | C11 | C17 | H4 | 180.0° | 180.0° |
| C10 | C06 | C08 | C07 | 127.3° | 118.6° |
| C10 | C06 | C08 | C09 | 99.6° | 120.7° |
| C10 | C06 | C08 | C12 | 83.3° | 105.7° |
| C10 | C06 | C07 | C09 | 103.9° | 121.8° |
| C10 | C06 | C07 | C15 | 179.8° | 180.0° |
| C10 | C06 | C09 | O01 | 90.1° | 96.7° |
| C10 | C06 | C09 | H13 | 150.7° | 145.0° |
| C10 | C06 | C09 | H14 | 29.0° | 21.7° |
| C06 | C08 | C12 | C18 | 180.0° | 179.4° |
| C08 | C06 | C07 | C09 | 124.3° | 115.7° |
| C08 | C06 | C07 | C15 | 48.3° | 57.4° |
| C06 | C08 | C12 | O01 | 0.1° | 0.8° |
| C08 | C06 | C09 | O01 | 28.4° | 24.3° |
| C08 | C06 | C09 | H13 | 90.8° | 94.0° |
| C08 | C06 | C09 | H14 | 147.5° | 142.7° |
| C06 | C08 | C14 | H15 | 0.1° | 0.5° |
| C08 | C12 | C18 | O01 | 180.0° | 179.8° |
| C12 | C08 | C06 | C07 | 149.4° | 135.8° |
| C12 | C08 | C06 | C09 | 16.4° | 15.0° |
| C08 | C12 | O01 | C09 | 19.4° | 17.9° |
| C12 | C08 | C14 | H15 | 180.0° | 179.5° |
| C08 | C12 | C18 | H18 | 180.0° | 179.7° |
| C23 | C21 | C15 | C07 | 0.0° | 0.0° |
| C23 | C21 | C15 | H5 | 180.0° | 180.0° |
| C23 | C21 | C15 | H3 | 180.0° | 180.0° |
| C21 | C23 | C17 | H4 | 180.0° | 180.0° |
| C18 | C12 | O01 | C09 | 160.7° | 162.3° |
| C06 | C07 | C15 | C21 | 179.9° | 180.0° |
| C07 | C06 | C09 | O01 | 157.4° | 145.4° |
| C06 | C07 | C15 | H3 | 0.1° | 0.0° |
| C07 | C06 | C09 | H13 | 38.3° | 27.1° |
| C07 | C06 | C09 | H14 | 83.4° | 96.2° |
| C15 | C07 | C06 | C09 | 76.0° | 58.2° |
| C07 | C15 | C21 | H3 | 180.0° | 180.0° |
| C07 | C15 | C21 | H5 | 180.0° | 180.0° |
| C06 | C09 | O01 | C12 | 28.1° | 26.3° |
| C06 | C09 | O01 | H13 | 119.1° | 118.3° |
| C06 | C09 | O01 | H14 | 119.2° | 118.3° |
| C06 | C09 | H13 | H14 | 122.5° | 123.4° |
| C12 | O01 | C09 | H13 | 91.0° | 92.0° |
| C12 | O01 | C09 | H14 | 147.3° | 144.6° |
| O01 | C12 | C18 | H18 | 0.1° | 0.5° |
| C15 | C21 | C23 | H19 | 180.0° | 179.9° |
| O01 | C09 | H13 | H14 | 122.4° | 123.6° |
| H1 | C13 | C16 | H16 | 149.9° | 60.1° |
| H1 | C13 | C16 | H17 | 90.1° | 180.0° |
| H2 | C13 | C16 | H16 | 30.0° | 180.0° |
| H2 | C13 | C16 | H17 | 149.9° | 60.1° |
| H3 | C15 | C21 | H5 | 0.0° | 0.0° |
| H4 | C17 | C23 | H19 | 0.0° | 0.1° |
| H5 | C21 | C23 | H19 | 0.0° | 0.0° |
| H6 | C22 | C24 | H8 | 175.3° | 60.0° |
| H6 | C22 | C24 | H9 | 55.3° | 180.0° |
| H6 | C22 | C16 | H16 | 112.9° | 60.0° |
| H6 | C22 | C16 | H17 | 7.0° | 180.0° |
| H7 | C22 | C24 | H8 | 64.7° | 180.0° |
| H7 | C22 | C24 | H9 | 175.3° | 60.0° |
| H7 | C22 | C16 | H16 | 127.1° | 180.0° |
| H7 | C22 | C16 | H17 | 113.0° | 60.0° |
| H8 | C24 | C26 | H10 | 60.0° | 60.0° |
| H8 | C24 | C26 | H11 | 60.0° | 180.0° |
| H8 | C24 | C26 | H12 | 180.0° | 60.0° |
| H9 | C24 | C26 | H10 | 60.0° | 60.0° |
| H9 | C24 | C26 | H11 | 180.0° | 60.0° |
| H9 | C24 | C26 | H12 | 60.0° | 180.0° |
| H10 | C26 | H11 | H12 | 120.0° | 119.9° |
