TGM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.24Å | |
O28 | C27 | doub | 1.21Å | 1.27Å | |
C02 | O03 | sing | 1.35Å | 1.26Å | |
C02 | C04 | sing | 1.47Å | 1.56Å | |
C22 | C23 | doub | 1.35Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
C27 | C26 | sing | 1.48Å | 1.54Å | |
C27 | O29 | sing | 1.35Å | 1.25Å | |
C04 | C26 | doub | 1.41Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
C23 | N24 | sing | 1.37Å | 1.35Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
C25 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | N08 | sing | 1.39Å | 1.46Å | |
N24 | C09 | sing | 1.37Å | 1.35Å | Aromatic |
N24 | C19 | sing | 1.38Å | 1.32Å | Aromatic |
N08 | C09 | sing | 1.40Å | 1.49Å | |
C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
C10 | N18 | sing | 1.34Å | 1.33Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.42Å | |
O17 | C16 | sing | 1.36Å | 1.41Å | |
C11 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | 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 | |
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 | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C25 | H11 | sing | 1.08Å | 1.08Å | |
N08 | H12 | sing | 0.97Å | 1.00Å | |
O03 | H13 | sing | 0.97Å | 0.95Å | |
O17 | H14 | sing | 0.97Å | 0.95Å | |
O29 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | O03 | 119.6° | 120.0° |
O01 | C02 | C04 | 119.6° | 120.1° |
O28 | C27 | C26 | 119.2° | 120.0° |
O28 | C27 | O29 | 119.0° | 120.0° |
O03 | C02 | C04 | 120.8° | 119.9° |
C02 | O03 | H13 | 109.5° | 117.0° |
C02 | C04 | C26 | 120.9° | 120.1° |
C02 | C04 | C05 | 119.3° | 120.2° |
C23 | C22 | C21 | 119.7° | 120.3° |
C22 | C23 | N24 | 120.3° | 120.6° |
C23 | C22 | H5 | 120.1° | 119.8° |
C22 | C23 | H10 | 119.9° | 119.7° |
C22 | C21 | C20 | 118.4° | 119.8° |
C22 | C21 | H4 | 120.8° | 120.1° |
C21 | C22 | H5 | 120.2° | 119.8° |
C26 | C27 | O29 | 121.8° | 120.0° |
C27 | C26 | C04 | 123.4° | 120.2° |
C27 | C26 | C25 | 117.2° | 120.2° |
C27 | O29 | H15 | 109.5° | 117.0° |
C26 | C04 | C05 | 119.8° | 119.8° |
C04 | C26 | C25 | 119.5° | 119.7° |
C04 | C05 | C06 | 120.4° | 120.1° |
C04 | C05 | H6 | 119.8° | 119.9° |
C23 | N24 | C09 | 129.9° | 132.3° |
C23 | N24 | C19 | 121.3° | 120.3° |
N24 | C23 | H10 | 119.8° | 119.7° |
C26 | C25 | C07 | 120.6° | 119.9° |
C26 | C25 | H11 | 119.7° | 120.1° |
C05 | C06 | C07 | 119.4° | 120.3° |
C06 | C05 | H6 | 119.8° | 120.0° |
C05 | C06 | H7 | 120.3° | 119.8° |
C21 | C20 | C19 | 118.6° | 119.4° |
C21 | C20 | H3 | 120.7° | 120.3° |
C20 | C21 | H4 | 120.8° | 120.1° |
C25 | C07 | C06 | 120.3° | 120.3° |
C25 | C07 | N08 | 118.6° | 119.9° |
C07 | C25 | H11 | 119.7° | 120.0° |
C06 | C07 | N08 | 121.1° | 119.9° |
C07 | C06 | H7 | 120.3° | 119.9° |
C07 | N08 | C09 | 120.9° | 120.0° |
C07 | N08 | H12 | 119.6° | 120.0° |
C09 | N24 | C19 | 108.8° | 107.3° |
N24 | C09 | N08 | 124.2° | 126.6° |
N24 | C09 | C10 | 106.8° | 106.8° |
N24 | C19 | C20 | 121.5° | 119.5° |
N24 | C19 | N18 | 109.0° | 108.6° |
N08 | C09 | C10 | 129.0° | 126.6° |
C09 | N08 | H12 | 119.6° | 120.0° |
C20 | C19 | N18 | 129.5° | 131.9° |
C19 | C20 | H3 | 120.7° | 120.3° |
C09 | C10 | N18 | 106.4° | 108.0° |
C09 | C10 | C11 | 129.3° | 126.0° |
C19 | N18 | C10 | 109.0° | 109.3° |
N18 | C10 | C11 | 124.2° | 126.0° |
C10 | C11 | C16 | 123.1° | 120.1° |
C10 | C11 | C12 | 117.9° | 120.2° |
O17 | C16 | C11 | 121.0° | 120.1° |
O17 | C16 | C15 | 118.7° | 120.1° |
C16 | O17 | H14 | 109.5° | 113.9° |
C16 | C11 | C12 | 119.0° | 119.7° |
C11 | C16 | C15 | 120.4° | 119.8° |
C11 | C12 | C13 | 120.7° | 120.0° |
C11 | C12 | H8 | 119.7° | 120.0° |
C16 | C15 | C14 | 120.3° | 120.0° |
C16 | C15 | H2 | 119.9° | 120.0° |
C12 | C13 | C14 | 120.1° | 120.2° |
C12 | C13 | H1 | 120.0° | 119.9° |
C13 | C12 | H8 | 119.7° | 120.1° |
C15 | C14 | C13 | 119.6° | 120.3° |
C14 | C15 | H2 | 119.8° | 120.0° |
C15 | C14 | H9 | 120.2° | 119.8° |
C14 | C13 | H1 | 120.0° | 119.8° |
C13 | C14 | H9 | 120.2° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | O03 | C04 | 180.0° | 179.9° |
O01 | C02 | C04 | C26 | 41.0° | 60.3° |
O01 | C02 | C04 | C05 | 138.8° | 119.6° |
O01 | C02 | O03 | H13 | 0.0° | 0.0° |
O28 | C27 | C26 | O29 | 180.0° | 179.9° |
O28 | C27 | C26 | C04 | 125.4° | 5.5° |
O28 | C27 | C26 | C25 | 53.9° | 174.1° |
O28 | C27 | O29 | H15 | 0.0° | 0.0° |
O03 | C02 | C04 | C26 | 139.0° | 119.7° |
O03 | C02 | C04 | C05 | 41.2° | 60.3° |
C02 | C04 | C26 | C27 | 0.5° | 0.4° |
C02 | C04 | C26 | C05 | 179.7° | 179.9° |
C02 | C04 | C26 | C25 | 179.8° | 180.0° |
C02 | C04 | C05 | C06 | 180.0° | 180.0° |
C02 | C04 | C05 | H6 | 0.0° | 0.0° |
C04 | C02 | O03 | H13 | 180.0° | 180.0° |
C23 | C22 | C21 | H5 | 180.0° | 179.4° |
C22 | C23 | N24 | H10 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 0.1° | 0.9° |
C22 | C23 | N24 | C09 | 179.9° | 180.0° |
C22 | C23 | N24 | C19 | 0.2° | 0.2° |
C23 | C22 | C21 | H4 | 179.8° | 179.9° |
C21 | C22 | C23 | N24 | 0.0° | 0.6° |
C22 | C21 | C20 | H4 | 180.0° | 179.2° |
C22 | C21 | C20 | C19 | 0.0° | 0.8° |
C22 | C21 | C20 | H3 | 180.0° | 179.2° |
C21 | C22 | C23 | H10 | 179.9° | 179.4° |
C27 | C26 | C04 | C25 | 179.3° | 179.6° |
C27 | C26 | C04 | C05 | 179.2° | 179.7° |
C27 | C26 | C25 | C07 | 179.6° | 179.7° |
C27 | C26 | C25 | H11 | 0.3° | 0.4° |
C26 | C27 | O29 | H15 | 180.0° | 180.0° |
O29 | C27 | C26 | C04 | 54.6° | 174.4° |
O29 | C27 | C26 | C25 | 126.1° | 6.0° |
C26 | C04 | C05 | C06 | 0.2° | 0.0° |
C04 | C26 | C25 | C07 | 0.3° | 0.1° |
C26 | C04 | C05 | H6 | 179.8° | 179.9° |
C04 | C26 | C25 | H11 | 179.7° | 180.0° |
C05 | C04 | C26 | C25 | 0.1° | 0.1° |
C04 | C05 | C06 | H6 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.0° | 0.0° |
C04 | C05 | C06 | H7 | 180.0° | 180.0° |
C23 | N24 | C09 | C19 | 179.8° | 179.8° |
C23 | N24 | C09 | N08 | 0.1° | 0.0° |
C23 | N24 | C19 | C20 | 0.3° | 0.1° |
C23 | N24 | C09 | C10 | 179.8° | 180.0° |
C23 | N24 | C19 | N18 | 179.9° | 179.8° |
N24 | C23 | C22 | H5 | 179.9° | 180.0° |
C26 | C25 | C07 | H11 | 180.0° | 180.0° |
C26 | C25 | C07 | C06 | 0.6° | 0.0° |
C26 | C25 | C07 | N08 | 179.5° | 179.9° |
C05 | C06 | C07 | C25 | 0.4° | 0.0° |
C05 | C06 | C07 | H7 | 180.0° | 180.0° |
C05 | C06 | C07 | N08 | 179.7° | 180.0° |
C21 | C20 | C19 | N24 | 0.2° | 0.4° |
C21 | C20 | C19 | H3 | 180.0° | 180.0° |
C21 | C20 | C19 | N18 | 180.0° | 180.0° |
C20 | C21 | C22 | H5 | 179.8° | 179.8° |
C25 | C07 | C06 | N08 | 179.9° | 180.0° |
C25 | C07 | N08 | C09 | 165.8° | 174.3° |
C25 | C07 | C06 | H7 | 179.6° | 180.0° |
C25 | C07 | N08 | H12 | 14.3° | 5.7° |
C06 | C07 | N08 | C09 | 14.3° | 5.7° |
C07 | C06 | C05 | H6 | 180.0° | 180.0° |
C06 | C07 | C25 | H11 | 179.4° | 180.0° |
C06 | C07 | N08 | H12 | 165.7° | 174.3° |
C07 | N08 | C09 | N24 | 86.0° | 74.0° |
C07 | N08 | C09 | H12 | 180.0° | 180.0° |
C07 | N08 | C09 | C10 | 93.9° | 106.1° |
N08 | C07 | C06 | H7 | 0.3° | 0.0° |
N08 | C07 | C25 | H11 | 0.5° | 0.0° |
N24 | C09 | N08 | C10 | 180.0° | 179.9° |
C09 | N24 | C19 | C20 | 179.9° | 179.9° |
C09 | N24 | C19 | N18 | 0.1° | 0.3° |
N24 | C09 | C10 | N18 | 0.6° | 0.0° |
N24 | C09 | C10 | C11 | 179.1° | 179.8° |
C09 | N24 | C23 | H10 | 0.1° | 0.0° |
N24 | C09 | N08 | H12 | 94.0° | 106.0° |
C19 | N24 | C09 | N08 | 179.6° | 179.7° |
N24 | C19 | C20 | N18 | 179.8° | 179.6° |
C19 | N24 | C09 | C10 | 0.4° | 0.2° |
N24 | C19 | N18 | C10 | 0.2° | 0.3° |
N24 | C19 | C20 | H3 | 179.8° | 179.6° |
C19 | N24 | C23 | H10 | 179.8° | 179.8° |
N08 | C09 | C10 | N18 | 179.5° | 179.9° |
N08 | C09 | C10 | C11 | 1.0° | 0.3° |
C20 | C19 | N18 | C10 | 179.5° | 180.0° |
C19 | C20 | C21 | H4 | 180.0° | 180.0° |
C09 | C10 | N18 | C19 | 0.5° | 0.2° |
C09 | C10 | N18 | C11 | 178.6° | 179.8° |
C09 | C10 | C11 | C16 | 58.3° | 174.6° |
C09 | C10 | C11 | C12 | 122.3° | 4.7° |
C10 | C09 | N08 | H12 | 86.1° | 73.9° |
C19 | N18 | C10 | C11 | 179.1° | 180.0° |
N18 | C19 | C20 | H3 | 0.0° | 0.0° |
N18 | C10 | C11 | C16 | 123.4° | 5.1° |
N18 | C10 | C11 | C12 | 56.0° | 175.5° |
C10 | C11 | C16 | O17 | 0.5° | 0.1° |
C10 | C11 | C16 | C12 | 179.4° | 179.3° |
C10 | C11 | C16 | C15 | 179.7° | 180.0° |
C10 | C11 | C12 | C13 | 179.7° | 179.7° |
C10 | C11 | C12 | H8 | 0.3° | 0.2° |
O17 | C16 | C11 | C15 | 179.8° | 179.9° |
O17 | C16 | C11 | C12 | 179.9° | 179.3° |
O17 | C16 | C15 | C14 | 180.0° | 179.5° |
O17 | C16 | C15 | H2 | 0.0° | 0.6° |
C16 | C11 | C12 | C13 | 0.3° | 0.4° |
C11 | C16 | C15 | C14 | 0.2° | 0.4° |
C11 | C16 | C15 | H2 | 179.8° | 179.5° |
C16 | C11 | C12 | H8 | 179.7° | 179.5° |
C11 | C16 | O17 | H14 | 180.0° | 90.0° |
C12 | C11 | C16 | C15 | 0.3° | 0.6° |
C11 | C12 | C13 | H8 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.1° | 0.1° |
C11 | C12 | C13 | H1 | 179.9° | 179.8° |
C16 | C15 | C14 | H2 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 0.1° | 0.1° |
C16 | C15 | C14 | H9 | 179.9° | 180.0° |
C15 | C16 | O17 | H14 | 0.2° | 90.1° |
C12 | C13 | C14 | C15 | 0.0° | 0.3° |
C12 | C13 | C14 | H1 | 180.0° | 179.7° |
C12 | C13 | C14 | H9 | 180.0° | 179.7° |
C15 | C14 | C13 | H9 | 180.0° | 180.0° |
C15 | C14 | C13 | H1 | 180.0° | 180.0° |
C13 | C14 | C15 | H2 | 180.0° | 180.0° |
C14 | C13 | C12 | H8 | 179.9° | 180.0° |
H1 | C13 | C12 | H8 | 0.1° | 0.3° |
H1 | C13 | C14 | H9 | 0.0° | 0.0° |
H2 | C15 | C14 | H9 | 0.1° | 0.1° |
H3 | C20 | C21 | H4 | 0.0° | 0.0° |
H4 | C21 | C22 | H5 | 0.2° | 0.5° |
H5 | C22 | C23 | H10 | 0.1° | 0.0° |
H6 | C05 | C06 | H7 | 0.0° | 0.1° |