G3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| F01 | C02 | sing | 1.35Å | 1.37Å | |
| C02 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.47Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.41Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| O18 | C19 | sing | 1.36Å | 1.41Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| N10 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 120.2° | 120.0° |
| C03 | C04 | C07 | 119.7° | 120.0° |
| C04 | C03 | H7 | 119.9° | 120.0° |
| C03 | C04 | H8 | 120.2° | 120.0° |
| C03 | C02 | F01 | 120.1° | 120.0° |
| C03 | C02 | C05 | 120.0° | 120.0° |
| C02 | C03 | H7 | 119.9° | 120.0° |
| C04 | C07 | C08 | 119.5° | 120.0° |
| C04 | C07 | C06 | 120.3° | 120.1° |
| C07 | C04 | H8 | 120.1° | 120.0° |
| F01 | C02 | C05 | 119.9° | 120.0° |
| C02 | C05 | C06 | 119.9° | 120.0° |
| C02 | C05 | H9 | 120.1° | 120.0° |
| C08 | C07 | C06 | 120.2° | 119.9° |
| C07 | C08 | C09 | 113.6° | 109.4° |
| C07 | C08 | H11 | 108.4° | 109.5° |
| C07 | C08 | H12 | 108.4° | 109.4° |
| C07 | C06 | C05 | 120.0° | 120.0° |
| C07 | C06 | H10 | 120.0° | 120.0° |
| C08 | C09 | N10 | 108.2° | 109.5° |
| C09 | C08 | H11 | 108.4° | 109.5° |
| C09 | C08 | H12 | 108.5° | 109.5° |
| C08 | C09 | H13 | 109.8° | 109.5° |
| C08 | C09 | H14 | 109.8° | 109.5° |
| C06 | C05 | H9 | 120.1° | 120.0° |
| C05 | C06 | H10 | 120.0° | 120.0° |
| C09 | N10 | C11 | 111.7° | 111.0° |
| N10 | C09 | H13 | 109.8° | 109.5° |
| N10 | C09 | H14 | 109.8° | 109.5° |
| C09 | N10 | H20 | 108.9° | 111.0° |
| N10 | C11 | C12 | 106.9° | 109.5° |
| N10 | C11 | H15 | 110.1° | 109.5° |
| N10 | C11 | H16 | 110.1° | 109.5° |
| C11 | N10 | H20 | 108.9° | 111.0° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C13 | C14 | C17 | 119.4° | 120.0° |
| C14 | C13 | H1 | 119.7° | 120.0° |
| C13 | C14 | H17 | 120.3° | 120.0° |
| C13 | C12 | C11 | 117.9° | 119.9° |
| C13 | C12 | C15 | 120.6° | 120.2° |
| C12 | C13 | H1 | 119.7° | 120.0° |
| C14 | C17 | O18 | 119.7° | 120.1° |
| C14 | C17 | C16 | 119.7° | 119.9° |
| C17 | C14 | H17 | 120.3° | 120.1° |
| C11 | C12 | C15 | 121.5° | 119.9° |
| C12 | C11 | H15 | 110.1° | 109.4° |
| C12 | C11 | H16 | 110.1° | 109.5° |
| C23 | C24 | C19 | 119.7° | 120.0° |
| C24 | C23 | C22 | 120.7° | 120.0° |
| C23 | C24 | H6 | 120.2° | 120.0° |
| C24 | C23 | H19 | 119.6° | 120.0° |
| C24 | C19 | O18 | 119.8° | 120.1° |
| C24 | C19 | C20 | 119.6° | 119.9° |
| C19 | C24 | H6 | 120.1° | 120.0° |
| C23 | C22 | C21 | 119.5° | 120.2° |
| C23 | C22 | H5 | 120.2° | 119.9° |
| C22 | C23 | H19 | 119.6° | 120.0° |
| C12 | C15 | C16 | 118.6° | 120.1° |
| C12 | C15 | H2 | 120.7° | 120.0° |
| O18 | C17 | C16 | 120.6° | 120.0° |
| C17 | O18 | C19 | 110.8° | 118.0° |
| C17 | C16 | C15 | 121.0° | 119.9° |
| C17 | C16 | H18 | 119.5° | 120.0° |
| O18 | C19 | C20 | 120.5° | 120.0° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C19 | C20 | H3 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| C21 | C22 | H5 | 120.2° | 119.9° |
| C16 | C15 | H2 | 120.7° | 119.9° |
| C15 | C16 | H18 | 119.5° | 120.1° |
| C21 | C20 | H3 | 119.8° | 120.0° |
| C20 | C21 | H4 | 120.0° | 119.9° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H7 | 180.0° | 180.0° |
| C03 | C04 | C07 | H8 | 180.0° | 179.9° |
| C04 | C03 | C02 | F01 | 179.8° | 179.7° |
| C04 | C03 | C02 | C05 | 0.1° | 0.0° |
| C03 | C04 | C07 | C08 | 179.7° | 180.0° |
| C03 | C04 | C07 | C06 | 0.1° | 0.1° |
| C02 | C03 | C04 | C07 | 0.2° | 0.0° |
| C03 | C02 | F01 | C05 | 180.0° | 179.7° |
| C03 | C02 | C05 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | H8 | 179.9° | 179.9° |
| C03 | C02 | C05 | H9 | 179.9° | 180.0° |
| C04 | C07 | C08 | C06 | 179.9° | 180.0° |
| C04 | C07 | C08 | C09 | 173.5° | 90.0° |
| C04 | C07 | C06 | C05 | 0.1° | 0.1° |
| C07 | C04 | C03 | H7 | 179.8° | 179.9° |
| C04 | C07 | C06 | H10 | 179.9° | 180.0° |
| C04 | C07 | C08 | H11 | 65.9° | 150.0° |
| C04 | C07 | C08 | H12 | 52.9° | 30.0° |
| F01 | C02 | C05 | C06 | 179.9° | 179.7° |
| F01 | C02 | C03 | H7 | 0.2° | 0.3° |
| F01 | C02 | C05 | H9 | 0.1° | 0.3° |
| C02 | C05 | C06 | C07 | 0.1° | 0.0° |
| C02 | C05 | C06 | H9 | 180.0° | 180.0° |
| C05 | C02 | C03 | H7 | 179.9° | 180.0° |
| C02 | C05 | C06 | H10 | 179.9° | 180.0° |
| C07 | C08 | C09 | H11 | 120.6° | 120.0° |
| C07 | C08 | C09 | H12 | 120.6° | 119.9° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C09 | N10 | 153.2° | 180.0° |
| C08 | C07 | C04 | H8 | 0.2° | 0.1° |
| C08 | C07 | C06 | H10 | 0.2° | 0.0° |
| C07 | C08 | H11 | H12 | 118.1° | 120.0° |
| C07 | C08 | C09 | H13 | 87.0° | 60.0° |
| C07 | C08 | C09 | H14 | 33.4° | 60.0° |
| C06 | C07 | C08 | C09 | 6.6° | 90.0° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C06 | C07 | C04 | H8 | 179.9° | 180.0° |
| C07 | C06 | C05 | H9 | 179.9° | 180.0° |
| C06 | C07 | C08 | H11 | 114.0° | 30.0° |
| C06 | C07 | C08 | H12 | 127.2° | 150.1° |
| C08 | C09 | N10 | H13 | 119.8° | 120.0° |
| C08 | C09 | N10 | H14 | 119.8° | 120.0° |
| C08 | C09 | N10 | C11 | 112.3° | 180.0° |
| C09 | C08 | H11 | H12 | 118.1° | 120.0° |
| C08 | C09 | H13 | H14 | 120.6° | 120.0° |
| C08 | C09 | N10 | H20 | 127.4° | 56.1° |
| C09 | N10 | C11 | H20 | 120.3° | 123.9° |
| C09 | N10 | C11 | C12 | 147.2° | 180.0° |
| N10 | C09 | C08 | H11 | 32.6° | 60.0° |
| N10 | C09 | C08 | H12 | 86.2° | 60.0° |
| N10 | C09 | H13 | H14 | 120.6° | 120.0° |
| C09 | N10 | C11 | H15 | 93.2° | 60.0° |
| C09 | N10 | C11 | H16 | 27.6° | 60.0° |
| N10 | C11 | C12 | C13 | 34.0° | 90.0° |
| N10 | C11 | C12 | H15 | 119.6° | 120.0° |
| N10 | C11 | C12 | H16 | 119.6° | 120.0° |
| N10 | C11 | C12 | C15 | 145.4° | 90.1° |
| C11 | N10 | C09 | H13 | 7.5° | 60.0° |
| C11 | N10 | C09 | H14 | 127.9° | 59.9° |
| N10 | C11 | H15 | H16 | 121.2° | 120.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C17 | H17 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C14 | C13 | C12 | C15 | 0.0° | 0.1° |
| C13 | C14 | C17 | O18 | 179.7° | 179.9° |
| C13 | C14 | C17 | C16 | 0.1° | 0.1° |
| C12 | C13 | C14 | C17 | 0.0° | 0.0° |
| C13 | C12 | C11 | C15 | 179.5° | 180.0° |
| C13 | C12 | C15 | C16 | 0.1° | 0.0° |
| C13 | C12 | C15 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H15 | 85.5° | 150.0° |
| C13 | C12 | C11 | H16 | 153.7° | 30.0° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C14 | C17 | O18 | C16 | 179.8° | 179.8° |
| C14 | C17 | O18 | C19 | 74.3° | 179.9° |
| C14 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | C17 | C16 | H18 | 179.9° | 179.9° |
| C11 | C12 | C15 | C16 | 179.4° | 180.0° |
| C11 | C12 | C13 | H1 | 0.5° | 0.3° |
| C11 | C12 | C15 | H2 | 0.6° | 0.0° |
| C12 | C11 | H15 | H16 | 121.2° | 120.0° |
| C12 | C11 | N10 | H20 | 26.9° | 56.0° |
| C23 | C24 | C19 | H6 | 180.0° | 179.2° |
| C24 | C23 | C22 | H19 | 180.0° | 179.1° |
| C23 | C24 | C19 | O18 | 179.7° | 180.0° |
| C23 | C24 | C19 | C20 | 0.4° | 0.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.6° |
| C24 | C23 | C22 | H5 | 180.0° | 179.4° |
| C19 | C24 | C23 | C22 | 0.2° | 0.9° |
| C24 | C19 | O18 | C17 | 103.7° | 90.3° |
| C24 | C19 | O18 | C20 | 179.3° | 179.5° |
| C24 | C19 | C20 | C21 | 0.4° | 0.1° |
| C24 | C19 | C20 | H3 | 179.6° | 179.7° |
| C19 | C24 | C23 | H19 | 179.9° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H4 | 179.9° | 179.9° |
| C22 | C23 | C24 | H6 | 179.9° | 180.0° |
| C12 | C15 | C16 | C17 | 0.1° | 0.0° |
| C12 | C15 | C16 | H2 | 180.0° | 180.0° |
| C15 | C12 | C13 | H1 | 180.0° | 179.7° |
| C15 | C12 | C11 | H15 | 95.0° | 30.0° |
| C15 | C12 | C11 | H16 | 25.8° | 149.9° |
| C12 | C15 | C16 | H18 | 179.9° | 180.0° |
| C17 | O18 | C19 | C20 | 76.9° | 90.2° |
| O18 | C17 | C16 | C15 | 179.7° | 180.0° |
| O18 | C17 | C14 | H17 | 0.3° | 0.1° |
| O18 | C17 | C16 | H18 | 0.3° | 0.1° |
| C16 | C17 | O18 | C19 | 105.9° | 0.3° |
| C17 | C16 | C15 | H18 | 180.0° | 179.9° |
| C17 | C16 | C15 | H2 | 179.9° | 179.9° |
| C16 | C17 | C14 | H17 | 179.9° | 179.9° |
| O18 | C19 | C20 | C21 | 179.7° | 179.4° |
| O18 | C19 | C20 | H3 | 0.3° | 0.2° |
| O18 | C19 | C24 | H6 | 0.3° | 0.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 179.8° | 179.8° |
| C20 | C19 | C24 | H6 | 179.6° | 179.7° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | H3 | 179.9° | 180.0° |
| C21 | C22 | C23 | H19 | 179.9° | 179.7° |
| C20 | C21 | C22 | H5 | 180.0° | 180.0° |
| H1 | C13 | C14 | H17 | 0.0° | 0.3° |
| H2 | C15 | C16 | H18 | 0.1° | 0.0° |
| H3 | C20 | C21 | H4 | 0.2° | 0.1° |
| H4 | C21 | C22 | H5 | 0.0° | 0.1° |
| H5 | C22 | C23 | H19 | 0.0° | 0.3° |
| H6 | C24 | C23 | H19 | 0.1° | 0.9° |
| H7 | C03 | C04 | H8 | 0.1° | 0.1° |
| H9 | C05 | C06 | H10 | 0.1° | 0.0° |
| H11 | C08 | C09 | H13 | 152.4° | 180.0° |
| H11 | C08 | C09 | H14 | 87.2° | 60.0° |
| H12 | C08 | C09 | H13 | 33.6° | 59.9° |
| H12 | C08 | C09 | H14 | 154.0° | 179.9° |
| H13 | C09 | N10 | H20 | 112.8° | 176.0° |
| H14 | C09 | N10 | H20 | 7.6° | 64.0° |
| H15 | C11 | N10 | H20 | 146.5° | 64.0° |
| H16 | C11 | N10 | H20 | 92.7° | 176.1° |
