TGV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.39Å | |
| N17 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | N20 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | N23 | sing | 1.38Å | 1.31Å | Aromatic |
| C09 | N23 | sing | 1.36Å | 1.35Å | Aromatic |
| C09 | N08 | sing | 1.39Å | 1.46Å | |
| N20 | C21 | sing | 1.34Å | 1.33Å | Aromatic |
| N23 | C22 | sing | 1.37Å | 1.35Å | Aromatic |
| N08 | C07 | sing | 1.39Å | 1.45Å | |
| C21 | C22 | doub | 1.35Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.52Å | |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C25 | C26 | sing | 1.48Å | 1.54Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| O27 | C26 | doub | 1.21Å | 1.25Å | |
| C26 | O28 | sing | 1.35Å | 1.26Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| O01 | H13 | sing | 0.97Å | 0.95Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.3° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H9 | 119.9° | 119.8° |
| C13 | C12 | C11 | 120.0° | 119.8° |
| C12 | C13 | H1 | 120.0° | 119.9° |
| C13 | C12 | H8 | 120.0° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H2 | 120.0° | 119.9° |
| C15 | C14 | H9 | 120.0° | 119.9° |
| C12 | C11 | C16 | 119.9° | 119.7° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C11 | C12 | H8 | 120.0° | 120.1° |
| C15 | C16 | C11 | 120.1° | 119.9° |
| C16 | C15 | H2 | 120.0° | 120.0° |
| C15 | C16 | H10 | 119.9° | 120.1° |
| C16 | C11 | C10 | 120.3° | 120.2° |
| C11 | C16 | H10 | 119.9° | 120.0° |
| C11 | C10 | N17 | 126.4° | 125.9° |
| C11 | C10 | C09 | 126.5° | 126.0° |
| C10 | N17 | C18 | 108.4° | 109.3° |
| N17 | C10 | C09 | 107.1° | 108.1° |
| N17 | C18 | C19 | 130.5° | 132.8° |
| N17 | C18 | N23 | 109.1° | 108.5° |
| C10 | C09 | N23 | 106.6° | 106.7° |
| C10 | C09 | N08 | 127.3° | 126.6° |
| C18 | C19 | N20 | 119.3° | 119.7° |
| C19 | C18 | N23 | 120.5° | 118.7° |
| C18 | C19 | H11 | 120.3° | 120.2° |
| C19 | N20 | C21 | 120.2° | 121.6° |
| N20 | C19 | H11 | 120.3° | 120.1° |
| C18 | N23 | C09 | 108.8° | 107.4° |
| C18 | N23 | C22 | 120.3° | 119.1° |
| N23 | C09 | N08 | 126.1° | 126.6° |
| C09 | N23 | C22 | 130.9° | 133.5° |
| C09 | N08 | C07 | 122.1° | 120.0° |
| C09 | N08 | H12 | 118.9° | 120.0° |
| N20 | C21 | C22 | 120.6° | 121.3° |
| N20 | C21 | H3 | 119.7° | 119.4° |
| N23 | C22 | C21 | 119.1° | 119.7° |
| N23 | C22 | H4 | 120.4° | 120.1° |
| N08 | C07 | C06 | 120.0° | 119.9° |
| N08 | C07 | C24 | 119.8° | 119.9° |
| C07 | N08 | H12 | 119.0° | 120.0° |
| C22 | C21 | H3 | 119.7° | 119.3° |
| C21 | C22 | H4 | 120.4° | 120.2° |
| C07 | C06 | C05 | 119.2° | 120.3° |
| C06 | C07 | C24 | 120.2° | 120.3° |
| C07 | C06 | H7 | 120.4° | 119.8° |
| C06 | C05 | C04 | 120.8° | 120.1° |
| C06 | C05 | H6 | 119.6° | 119.9° |
| C05 | C06 | H7 | 120.4° | 119.8° |
| C07 | C24 | C25 | 120.6° | 119.9° |
| C07 | C24 | H5 | 119.7° | 120.1° |
| C05 | C04 | C25 | 120.1° | 119.8° |
| C05 | C04 | C02 | 118.0° | 120.1° |
| C04 | C05 | H6 | 119.6° | 120.0° |
| C24 | C25 | C04 | 119.1° | 119.7° |
| C24 | C25 | C26 | 118.9° | 120.1° |
| C25 | C24 | H5 | 119.7° | 120.1° |
| C25 | C04 | C02 | 121.9° | 120.1° |
| C04 | C25 | C26 | 121.9° | 120.2° |
| C04 | C02 | O03 | 119.3° | 120.0° |
| C04 | C02 | O01 | 120.7° | 120.0° |
| O03 | C02 | O01 | 120.0° | 120.0° |
| C25 | C26 | O27 | 120.8° | 120.0° |
| C25 | C26 | O28 | 120.0° | 120.0° |
| C02 | O01 | H13 | 109.5° | 117.0° |
| O27 | C26 | O28 | 119.3° | 120.0° |
| C26 | O28 | H14 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | H8 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C12 | C11 | C16 | C10 | 179.7° | 179.9° |
| C12 | C11 | C10 | N17 | 55.2° | 145.3° |
| C12 | C11 | C10 | C09 | 124.2° | 35.1° |
| C11 | C12 | C13 | H1 | 179.9° | 179.8° |
| C12 | C11 | C16 | H10 | 179.9° | 180.0° |
| C15 | C16 | C11 | H10 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 179.8° | 180.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C11 | C10 | N17 | 125.1° | 34.7° |
| C16 | C11 | C10 | C09 | 55.6° | 145.0° |
| C11 | C16 | C15 | H2 | 179.9° | 179.9° |
| C16 | C11 | C12 | H8 | 179.8° | 180.0° |
| C11 | C10 | N17 | C09 | 179.4° | 179.7° |
| C11 | C10 | N17 | C18 | 179.6° | 179.8° |
| C11 | C10 | C09 | N23 | 179.6° | 180.0° |
| C11 | C10 | C09 | N08 | 0.0° | 0.0° |
| C10 | C11 | C12 | H8 | 0.1° | 0.1° |
| C10 | C11 | C16 | H10 | 0.2° | 0.0° |
| C10 | N17 | C18 | C19 | 179.8° | 179.7° |
| C10 | N17 | C18 | N23 | 0.1° | 0.2° |
| N17 | C10 | C09 | N23 | 0.1° | 0.3° |
| N17 | C10 | C09 | N08 | 179.5° | 179.7° |
| C18 | N17 | C10 | C09 | 0.1° | 0.0° |
| N17 | C18 | C19 | N23 | 179.8° | 179.4° |
| N17 | C18 | C19 | N20 | 180.0° | 179.4° |
| N17 | C18 | N23 | C09 | 0.0° | 0.4° |
| N17 | C18 | N23 | C22 | 179.9° | 180.0° |
| N17 | C18 | C19 | H11 | 0.0° | 0.5° |
| C10 | C09 | N23 | C18 | 0.1° | 0.5° |
| C10 | C09 | N23 | N08 | 179.6° | 179.9° |
| C10 | C09 | N23 | C22 | 179.9° | 179.9° |
| C10 | C09 | N08 | C07 | 91.6° | 121.8° |
| C10 | C09 | N08 | H12 | 88.4° | 58.2° |
| C18 | C19 | N20 | H11 | 180.0° | 180.0° |
| C19 | C18 | N23 | C09 | 179.9° | 180.0° |
| C18 | C19 | N20 | C21 | 0.0° | 0.4° |
| C19 | C18 | N23 | C22 | 0.3° | 0.4° |
| N20 | C19 | C18 | N23 | 0.1° | 0.0° |
| C19 | N20 | C21 | C22 | 0.0° | 0.3° |
| C19 | N20 | C21 | H3 | 180.0° | 179.6° |
| C18 | N23 | C09 | C22 | 179.9° | 179.5° |
| C18 | N23 | C09 | N08 | 179.5° | 179.6° |
| C18 | N23 | C22 | C21 | 0.3° | 0.5° |
| C18 | N23 | C22 | H4 | 179.7° | 179.5° |
| N23 | C18 | C19 | H11 | 179.8° | 180.0° |
| N23 | C09 | N08 | C07 | 88.9° | 58.3° |
| C09 | N23 | C22 | C21 | 179.9° | 179.9° |
| C09 | N23 | C22 | H4 | 0.1° | 0.1° |
| N23 | C09 | N08 | H12 | 91.1° | 121.8° |
| N08 | C09 | N23 | C22 | 0.3° | 0.1° |
| C09 | N08 | C07 | H12 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 6.9° | 30.1° |
| C09 | N08 | C07 | C24 | 173.7° | 149.8° |
| N20 | C21 | C22 | N23 | 0.1° | 0.1° |
| N20 | C21 | C22 | H3 | 180.0° | 179.9° |
| N20 | C21 | C22 | H4 | 179.9° | 179.9° |
| C21 | N20 | C19 | H11 | 180.0° | 179.7° |
| N23 | C22 | C21 | H4 | 180.0° | 180.0° |
| N23 | C22 | C21 | H3 | 179.9° | 180.0° |
| N08 | C07 | C06 | C24 | 179.4° | 179.9° |
| N08 | C07 | C06 | C05 | 180.0° | 179.4° |
| N08 | C07 | C24 | C25 | 179.8° | 179.9° |
| N08 | C07 | C24 | H5 | 0.2° | 0.3° |
| N08 | C07 | C06 | H7 | 0.0° | 0.1° |
| C07 | C06 | C05 | H7 | 180.0° | 179.5° |
| C07 | C06 | C05 | C04 | 0.7° | 0.8° |
| C06 | C07 | C24 | C25 | 0.4° | 0.0° |
| C06 | C07 | C24 | H5 | 179.6° | 179.8° |
| C07 | C06 | C05 | H6 | 179.4° | 179.8° |
| C06 | C07 | N08 | H12 | 173.1° | 149.9° |
| C05 | C06 | C07 | C24 | 0.6° | 0.5° |
| C06 | C05 | C04 | H6 | 180.0° | 179.5° |
| C06 | C05 | C04 | C25 | 0.5° | 0.5° |
| C06 | C05 | C04 | C02 | 179.9° | 179.5° |
| C07 | C24 | C25 | H5 | 180.0° | 179.7° |
| C07 | C24 | C25 | C04 | 0.2° | 0.3° |
| C07 | C24 | C25 | C26 | 179.9° | 179.8° |
| C24 | C07 | C06 | H7 | 179.4° | 180.0° |
| C24 | C07 | N08 | H12 | 6.3° | 30.2° |
| C05 | C04 | C25 | C24 | 0.3° | 0.0° |
| C05 | C04 | C25 | C02 | 179.4° | 180.0° |
| C05 | C04 | C02 | O03 | 41.4° | 124.9° |
| C05 | C04 | C25 | C26 | 179.9° | 180.0° |
| C05 | C04 | C02 | O01 | 139.2° | 55.0° |
| C04 | C05 | C06 | H7 | 179.3° | 179.7° |
| C24 | C25 | C04 | C26 | 179.8° | 180.0° |
| C24 | C25 | C04 | C02 | 179.7° | 180.0° |
| C24 | C25 | C26 | O27 | 114.7° | 173.3° |
| C24 | C25 | C26 | O28 | 65.0° | 6.7° |
| C25 | C04 | C02 | O03 | 138.1° | 55.2° |
| C25 | C04 | C02 | O01 | 41.4° | 124.9° |
| C04 | C25 | C26 | O27 | 65.4° | 6.7° |
| C04 | C25 | C26 | O28 | 114.8° | 173.3° |
| C04 | C25 | C24 | H5 | 179.8° | 180.0° |
| C25 | C04 | C05 | H6 | 179.5° | 180.0° |
| C04 | C02 | O03 | O01 | 179.4° | 179.9° |
| C02 | C04 | C25 | C26 | 0.5° | 0.0° |
| C02 | C04 | C05 | H6 | 0.1° | 0.1° |
| C04 | C02 | O01 | H13 | 179.4° | 180.0° |
| O03 | C02 | O01 | H13 | 0.0° | 0.1° |
| C25 | C26 | O27 | O28 | 179.8° | 180.0° |
| C26 | C25 | C24 | H5 | 0.1° | 0.0° |
| C25 | C26 | O28 | H14 | 179.8° | 180.0° |
| O27 | C26 | O28 | H14 | 0.0° | 0.0° |
| H1 | C13 | C12 | H8 | 0.1° | 0.3° |
| H1 | C13 | C14 | H9 | 0.0° | 0.2° |
| H2 | C15 | C14 | H9 | 0.0° | 0.1° |
| H2 | C15 | C16 | H10 | 0.0° | 0.1° |
| H3 | C21 | C22 | H4 | 0.1° | 0.0° |
| H6 | C05 | C06 | H7 | 0.7° | 0.3° |
