GCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | O28 | sing | 1.43Å | 1.41Å | |
| C22 | C06 | sing | 1.51Å | 1.52Å | |
| O28 | N02 | sing | 1.42Å | 1.42Å | |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| N02 | C03 | sing | 1.35Å | 1.49Å | |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| C03 | N05 | sing | 1.35Å | 1.46Å | |
| N05 | C06 | sing | 1.47Å | 1.58Å | |
| N05 | N09 | sing | 1.38Å | 1.55Å | |
| C06 | S07 | sing | 1.83Å | 1.62Å | |
| C06 | C18 | sing | 1.53Å | 1.55Å | |
| N09 | C08 | doub | 1.29Å | 1.51Å | |
| S07 | C08 | sing | 1.78Å | 1.58Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C08 | C10 | sing | 1.48Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| F17 | C11 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.40Å | 1.35Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | F16 | sing | 1.35Å | 1.36Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N21 | H23 | sing | 1.01Å | 1.00Å | |
| N21 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 120.4° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.1° |
| C25 | C24 | H10 | 120.1° | 120.0° |
| C24 | C25 | H20 | 119.8° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C25 | C26 | H4 | 119.9° | 119.9° |
| C26 | C25 | H20 | 119.8° | 120.0° |
| C24 | C23 | C22 | 119.3° | 120.0° |
| C24 | C23 | H9 | 120.3° | 120.1° |
| C23 | C24 | H10 | 120.1° | 120.0° |
| C26 | C27 | C22 | 118.7° | 120.0° |
| C27 | C26 | H4 | 120.0° | 120.1° |
| C26 | C27 | H21 | 120.6° | 120.0° |
| C23 | C22 | C27 | 121.7° | 120.0° |
| C23 | C22 | C06 | 117.4° | 120.0° |
| C22 | C23 | H9 | 120.4° | 119.9° |
| C27 | C22 | C06 | 120.9° | 120.0° |
| C22 | C27 | H21 | 120.7° | 120.0° |
| C29 | O28 | N02 | 110.2° | 114.0° |
| O28 | C29 | H11 | 109.5° | 109.4° |
| O28 | C29 | H12 | 109.5° | 109.4° |
| O28 | C29 | H13 | 109.4° | 109.4° |
| C22 | C06 | N05 | 102.8° | 111.0° |
| C22 | C06 | S07 | 108.0° | 111.0° |
| C22 | C06 | C18 | 108.6° | 110.9° |
| O28 | N02 | C03 | 121.2° | 120.0° |
| O28 | N02 | C01 | 116.8° | 120.0° |
| O04 | C03 | N02 | 122.5° | 120.0° |
| O04 | C03 | N05 | 117.5° | 120.0° |
| C03 | N02 | C01 | 121.9° | 120.0° |
| N02 | C03 | N05 | 120.0° | 120.0° |
| N02 | C01 | H14 | 109.5° | 109.5° |
| N02 | C01 | H15 | 109.5° | 109.5° |
| N02 | C01 | H16 | 109.4° | 109.5° |
| C03 | N05 | C06 | 128.2° | 122.9° |
| C03 | N05 | N09 | 128.3° | 122.9° |
| C06 | N05 | N09 | 103.3° | 114.3° |
| N05 | C06 | S07 | 107.2° | 101.8° |
| N05 | C06 | C18 | 115.6° | 111.0° |
| N05 | N09 | C08 | 106.9° | 121.8° |
| S07 | C06 | C18 | 113.9° | 111.0° |
| C06 | S07 | C08 | 102.6° | 95.7° |
| C06 | C18 | C19 | 114.1° | 109.5° |
| C06 | C18 | H2 | 108.3° | 109.5° |
| C06 | C18 | H3 | 108.3° | 109.4° |
| N09 | C08 | S07 | 103.5° | 106.3° |
| N09 | C08 | C10 | 124.1° | 126.8° |
| S07 | C08 | C10 | 132.2° | 126.8° |
| C18 | C19 | C20 | 110.9° | 109.5° |
| C19 | C18 | H2 | 108.3° | 109.5° |
| C19 | C18 | H3 | 108.3° | 109.5° |
| C18 | C19 | H5 | 109.1° | 109.5° |
| C18 | C19 | H6 | 109.1° | 109.5° |
| C08 | C10 | C11 | 119.0° | 120.1° |
| C08 | C10 | C15 | 120.5° | 120.1° |
| C19 | C20 | N21 | 109.6° | 109.5° |
| C20 | C19 | H5 | 109.1° | 109.5° |
| C20 | C19 | H6 | 109.1° | 109.4° |
| C19 | C20 | H7 | 109.4° | 109.5° |
| C19 | C20 | H8 | 109.4° | 109.4° |
| F17 | C11 | C10 | 115.8° | 120.1° |
| F17 | C11 | C12 | 122.2° | 120.1° |
| C11 | C10 | C15 | 120.5° | 119.7° |
| C10 | C11 | C12 | 122.0° | 119.9° |
| C10 | C15 | C14 | 118.6° | 119.8° |
| C10 | C15 | H19 | 120.7° | 120.1° |
| C11 | C12 | C13 | 118.2° | 120.1° |
| C11 | C12 | H18 | 120.9° | 120.0° |
| C15 | C14 | C13 | 121.6° | 120.2° |
| C15 | C14 | F16 | 117.9° | 119.9° |
| C14 | C15 | H19 | 120.7° | 120.1° |
| N21 | C20 | H7 | 109.5° | 109.5° |
| N21 | C20 | H8 | 109.4° | 109.5° |
| C20 | N21 | H23 | 109.5° | 111.0° |
| C20 | N21 | H24 | 109.5° | 111.0° |
| C12 | C13 | C14 | 119.1° | 120.3° |
| C12 | C13 | H1 | 120.4° | 119.8° |
| C13 | C12 | H18 | 120.9° | 119.9° |
| C13 | C14 | F16 | 120.5° | 119.9° |
| C14 | C13 | H1 | 120.4° | 119.9° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H5 | C19 | H6 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H11 | C29 | H12 | 109.5° | 109.5° |
| H11 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.5° | 109.4° |
| H14 | C01 | H16 | 109.5° | 109.5° |
| H15 | C01 | H16 | 109.5° | 109.4° |
| H23 | N21 | H24 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H20 | 180.0° | 179.9° |
| C25 | C24 | C23 | H10 | 180.0° | 179.1° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C25 | C24 | C23 | C22 | 0.1° | 0.9° |
| C24 | C25 | C26 | H4 | 179.9° | 179.7° |
| C25 | C24 | C23 | H9 | 179.8° | 179.7° |
| C26 | C25 | C24 | C23 | 0.1° | 0.6° |
| C25 | C26 | C27 | H4 | 180.0° | 179.6° |
| C25 | C26 | C27 | C22 | 0.6° | 0.4° |
| C26 | C25 | C24 | H10 | 179.9° | 179.7° |
| C25 | C26 | C27 | H21 | 179.4° | 179.7° |
| C24 | C23 | C22 | H9 | 180.0° | 179.3° |
| C24 | C23 | C22 | C27 | 0.6° | 0.6° |
| C24 | C23 | C22 | C06 | 178.7° | 179.4° |
| C23 | C24 | C25 | H20 | 179.9° | 179.5° |
| C26 | C27 | C22 | C23 | 0.8° | 0.0° |
| C26 | C27 | C22 | H21 | 180.0° | 179.9° |
| C26 | C27 | C22 | C06 | 178.4° | 179.9° |
| C27 | C26 | C25 | H20 | 179.9° | 179.9° |
| C23 | C22 | C27 | C06 | 179.3° | 180.0° |
| C23 | C22 | C06 | N05 | 48.3° | 42.1° |
| C23 | C22 | C06 | S07 | 64.8° | 70.3° |
| C23 | C22 | C06 | C18 | 171.2° | 165.9° |
| C22 | C23 | C24 | H10 | 179.9° | 179.9° |
| C23 | C22 | C27 | H21 | 179.2° | 179.9° |
| C27 | C22 | C06 | N05 | 132.4° | 137.8° |
| C27 | C22 | C06 | S07 | 114.4° | 109.7° |
| C27 | C22 | C06 | C18 | 9.5° | 14.0° |
| C22 | C27 | C26 | H4 | 179.4° | 180.0° |
| C27 | C22 | C23 | H9 | 179.3° | 179.9° |
| C29 | O28 | N02 | C03 | 46.7° | 90.0° |
| C29 | O28 | N02 | C01 | 133.0° | 90.0° |
| O28 | C29 | H11 | H12 | 120.0° | 119.9° |
| O28 | C29 | H11 | H13 | 120.0° | 120.0° |
| O28 | C29 | H12 | H13 | 120.0° | 119.9° |
| C22 | C06 | N05 | C03 | 72.9° | 61.9° |
| C22 | C06 | N05 | S07 | 113.7° | 118.1° |
| C22 | C06 | N05 | C18 | 118.1° | 123.7° |
| C22 | C06 | N05 | N09 | 102.4° | 118.1° |
| C22 | C06 | S07 | C18 | 120.7° | 123.7° |
| C22 | C06 | S07 | C08 | 123.0° | 118.1° |
| C22 | C06 | C18 | C19 | 150.1° | 180.0° |
| C22 | C06 | C18 | H2 | 89.2° | 60.0° |
| C22 | C06 | C18 | H3 | 29.4° | 60.0° |
| C06 | C22 | C23 | H9 | 1.4° | 0.1° |
| C06 | C22 | C27 | H21 | 1.5° | 0.0° |
| O28 | N02 | C03 | O04 | 0.1° | 180.0° |
| O28 | N02 | C03 | C01 | 179.7° | 180.0° |
| O28 | N02 | C03 | N05 | 178.4° | 0.0° |
| N02 | O28 | C29 | H11 | 180.0° | 180.0° |
| N02 | O28 | C29 | H12 | 60.0° | 60.0° |
| N02 | O28 | C29 | H13 | 60.0° | 59.9° |
| O28 | N02 | C01 | H14 | 180.0° | 90.0° |
| O28 | N02 | C01 | H15 | 60.0° | 30.0° |
| O28 | N02 | C01 | H16 | 60.0° | 150.0° |
| O04 | C03 | N02 | N05 | 178.5° | 179.9° |
| O04 | C03 | N02 | C01 | 179.7° | 0.1° |
| O04 | C03 | N05 | C06 | 4.2° | 5.7° |
| O04 | C03 | N05 | N09 | 178.2° | 174.3° |
| N02 | C03 | N05 | C06 | 177.3° | 174.4° |
| N02 | C03 | N05 | N09 | 3.2° | 5.6° |
| C03 | N02 | C01 | H14 | 0.2° | 90.1° |
| C03 | N02 | C01 | H15 | 120.3° | 150.0° |
| C03 | N02 | C01 | H16 | 119.7° | 30.0° |
| C01 | N02 | C03 | N05 | 1.9° | 180.0° |
| N02 | C01 | H14 | H15 | 120.0° | 120.0° |
| N02 | C01 | H14 | H16 | 120.0° | 120.1° |
| N02 | C01 | H15 | H16 | 120.0° | 120.0° |
| C03 | N05 | C06 | N09 | 175.2° | 180.0° |
| C03 | N05 | C06 | S07 | 173.4° | 180.0° |
| C03 | N05 | C06 | C18 | 45.2° | 61.9° |
| C03 | N05 | N09 | C08 | 151.4° | 180.0° |
| N05 | C06 | S07 | C18 | 129.1° | 118.1° |
| C06 | N05 | N09 | C08 | 33.3° | 0.0° |
| N05 | C06 | S07 | C08 | 12.9° | 0.0° |
| N05 | C06 | C18 | C19 | 35.3° | 56.2° |
| N05 | C06 | C18 | H2 | 155.9° | 63.8° |
| N05 | C06 | C18 | H3 | 85.4° | 176.2° |
| N09 | N05 | C06 | S07 | 11.3° | 0.0° |
| N09 | N05 | C06 | C18 | 139.5° | 118.2° |
| N05 | N09 | C08 | S07 | 42.3° | 0.0° |
| N05 | N09 | C08 | C10 | 133.5° | 180.0° |
| C06 | S07 | C08 | N09 | 32.8° | 0.0° |
| S07 | C06 | C18 | C19 | 89.5° | 56.2° |
| C06 | S07 | C08 | C10 | 142.5° | 180.0° |
| S07 | C06 | C18 | H2 | 31.2° | 176.2° |
| S07 | C06 | C18 | H3 | 149.8° | 63.7° |
| C18 | C06 | S07 | C08 | 116.3° | 118.2° |
| C06 | C18 | C19 | H2 | 120.7° | 120.0° |
| C06 | C18 | C19 | H3 | 120.7° | 120.0° |
| C06 | C18 | C19 | C20 | 110.5° | 180.0° |
| C06 | C18 | H2 | H3 | 117.9° | 120.0° |
| C06 | C18 | C19 | H5 | 129.3° | 60.0° |
| C06 | C18 | C19 | H6 | 9.7° | 60.0° |
| N09 | C08 | S07 | C10 | 175.3° | 180.0° |
| N09 | C08 | C10 | C11 | 144.4° | 0.1° |
| N09 | C08 | C10 | C15 | 34.0° | 179.7° |
| S07 | C08 | C10 | C11 | 41.0° | 180.0° |
| S07 | C08 | C10 | C15 | 140.5° | 0.2° |
| C18 | C19 | C20 | H5 | 120.2° | 120.1° |
| C18 | C19 | C20 | H6 | 120.2° | 120.0° |
| C18 | C19 | C20 | N21 | 121.7° | 180.0° |
| C19 | C18 | H2 | H3 | 117.9° | 120.0° |
| C18 | C19 | H5 | H6 | 119.3° | 120.0° |
| C18 | C19 | C20 | H7 | 118.3° | 60.0° |
| C18 | C19 | C20 | H8 | 1.6° | 60.0° |
| C08 | C10 | C11 | F17 | 1.4° | 0.2° |
| C08 | C10 | C11 | C15 | 178.4° | 179.8° |
| C08 | C10 | C11 | C12 | 179.8° | 179.8° |
| C08 | C10 | C15 | C14 | 179.3° | 179.8° |
| C08 | C10 | C15 | H19 | 0.7° | 0.2° |
| C19 | C20 | N21 | H7 | 120.0° | 120.0° |
| C19 | C20 | N21 | H8 | 120.0° | 120.0° |
| C20 | C19 | C18 | H2 | 10.2° | 60.1° |
| C20 | C19 | C18 | H3 | 128.8° | 60.0° |
| C20 | C19 | H5 | H6 | 119.4° | 120.0° |
| C19 | C20 | H7 | H8 | 119.9° | 120.0° |
| C19 | C20 | N21 | H23 | 180.0° | 56.1° |
| C19 | C20 | N21 | H24 | 60.0° | 180.0° |
| F17 | C11 | C10 | C12 | 178.8° | 180.0° |
| F17 | C11 | C10 | C15 | 179.8° | 180.0° |
| F17 | C11 | C12 | C13 | 179.9° | 180.0° |
| F17 | C11 | C12 | H18 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | H18 | 178.7° | 179.9° |
| C11 | C10 | C15 | H19 | 179.1° | 180.0° |
| C15 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C15 | C14 | H19 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.5° | 0.0° |
| C10 | C15 | C14 | F16 | 179.8° | 180.0° |
| C11 | C12 | C13 | H18 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C11 | C12 | C13 | H1 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | F16 | 179.4° | 179.9° |
| C15 | C14 | C13 | H1 | 179.5° | 180.0° |
| N21 | C20 | C19 | H5 | 1.5° | 59.9° |
| N21 | C20 | C19 | H6 | 118.1° | 60.0° |
| N21 | C20 | H7 | H8 | 120.0° | 120.0° |
| C20 | N21 | H23 | H24 | 120.0° | 123.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | F16 | 179.9° | 180.0° |
| C14 | C13 | C12 | H18 | 179.1° | 180.0° |
| C13 | C14 | C15 | H19 | 179.5° | 179.9° |
| F16 | C14 | C13 | H1 | 0.1° | 0.1° |
| F16 | C14 | C15 | H19 | 0.1° | 0.0° |
| H1 | C13 | C12 | H18 | 0.9° | 0.1° |
| H2 | C18 | C19 | H5 | 110.0° | 60.0° |
| H2 | C18 | C19 | H6 | 130.4° | 180.0° |
| H3 | C18 | C19 | H5 | 8.6° | 179.9° |
| H3 | C18 | C19 | H6 | 111.0° | 60.0° |
| H4 | C26 | C25 | H20 | 0.1° | 0.3° |
| H4 | C26 | C27 | H21 | 0.5° | 0.1° |
| H5 | C19 | C20 | H7 | 121.5° | 180.0° |
| H5 | C19 | C20 | H8 | 118.6° | 60.0° |
| H6 | C19 | C20 | H7 | 1.9° | 60.0° |
| H6 | C19 | C20 | H8 | 121.9° | 180.0° |
| H7 | C20 | N21 | H23 | 60.0° | 64.0° |
| H7 | C20 | N21 | H24 | 180.0° | 60.0° |
| H8 | C20 | N21 | H23 | 60.0° | 176.0° |
| H8 | C20 | N21 | H24 | 60.0° | 60.0° |
| H9 | C23 | C24 | H10 | 0.2° | 0.6° |
| H10 | C24 | C25 | H20 | 0.1° | 0.3° |
| H11 | C29 | H12 | H13 | 120.0° | 120.1° |
| H14 | C01 | H15 | H16 | 120.0° | 120.0° |
