9GT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.31Å | 1.34Å | |
| C09 | C08 | sing | 1.51Å | 1.50Å | |
| C08 | O04 | sing | 1.43Å | 1.43Å | |
| O03 | C07 | doub | 1.22Å | 1.27Å | |
| O04 | C02 | sing | 1.36Å | 1.36Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.50Å | |
| C07 | O02 | sing | 1.35Å | 1.27Å | |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | N01 | sing | 1.40Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.38Å | |
| N01 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| N01 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | I01 | sing | 2.10Å | 2.11Å | |
| C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O02 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 123.4° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C09 | C10 | H2 | 120.0° | 120.0° |
| C10 | C09 | H7 | 118.3° | 120.0° |
| C09 | C08 | O04 | 108.8° | 109.4° |
| C09 | C08 | H5 | 109.7° | 109.4° |
| C09 | C08 | H6 | 109.7° | 109.5° |
| C08 | C09 | H7 | 118.3° | 120.0° |
| C08 | O04 | C02 | 115.9° | 117.0° |
| O04 | C08 | H5 | 109.6° | 109.5° |
| O04 | C08 | H6 | 109.6° | 109.5° |
| O03 | C07 | C06 | 117.2° | 120.0° |
| O03 | C07 | O02 | 126.6° | 120.0° |
| O04 | C02 | C01 | 124.1° | 119.9° |
| O04 | C02 | C03 | 117.3° | 119.9° |
| C02 | C01 | C06 | 121.7° | 119.9° |
| C01 | C02 | C03 | 118.6° | 120.1° |
| C02 | C01 | H4 | 119.2° | 120.1° |
| C01 | C06 | C07 | 118.8° | 120.1° |
| C01 | C06 | C05 | 119.3° | 119.8° |
| C06 | C01 | H4 | 119.2° | 120.1° |
| C06 | C07 | O02 | 116.3° | 120.0° |
| C07 | C06 | C05 | 121.8° | 120.1° |
| C07 | O02 | H12 | 109.5° | 117.0° |
| C02 | C03 | N01 | 123.7° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.2° |
| C06 | C05 | C04 | 119.3° | 119.8° |
| C06 | C05 | O01 | 120.1° | 120.1° |
| N01 | C03 | C04 | 116.2° | 119.9° |
| C03 | N01 | C14 | 123.4° | 125.7° |
| C03 | N01 | C11 | 128.5° | 125.7° |
| C03 | C04 | C05 | 120.9° | 120.1° |
| C03 | C04 | I01 | 121.9° | 119.9° |
| C04 | C05 | O01 | 120.6° | 120.1° |
| C05 | C04 | I01 | 117.2° | 120.0° |
| C05 | O01 | H11 | 109.5° | 114.0° |
| C14 | N01 | C11 | 107.9° | 108.6° |
| N01 | C14 | C13 | 108.9° | 108.2° |
| N01 | C14 | H10 | 125.5° | 125.9° |
| N01 | C11 | C12 | 108.3° | 108.2° |
| N01 | C11 | H8 | 125.8° | 125.9° |
| C14 | C13 | C12 | 106.7° | 107.5° |
| C14 | C13 | H3 | 126.7° | 126.2° |
| C13 | C14 | H10 | 125.5° | 125.9° |
| C11 | C12 | C13 | 108.2° | 107.4° |
| C12 | C11 | H8 | 125.8° | 125.9° |
| C11 | C12 | H9 | 125.9° | 126.2° |
| C12 | C13 | H3 | 126.7° | 126.3° |
| C13 | C12 | H9 | 125.9° | 126.3° |
| H1 | C10 | H2 | 120.0° | 120.0° |
| H5 | C08 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C10 | C09 | C08 | O04 | 114.3° | 135.0° |
| C09 | C10 | H1 | H2 | 180.0° | 179.8° |
| C10 | C09 | C08 | H5 | 5.6° | 105.0° |
| C10 | C09 | C08 | H6 | 125.8° | 15.0° |
| C09 | C08 | O04 | H5 | 119.9° | 119.9° |
| C09 | C08 | O04 | H6 | 119.9° | 120.0° |
| C09 | C08 | O04 | C02 | 161.5° | 180.0° |
| C08 | C09 | C10 | H1 | 0.0° | 180.0° |
| C08 | C09 | C10 | H2 | 180.0° | 0.3° |
| C09 | C08 | H5 | H6 | 120.4° | 120.0° |
| C08 | O04 | C02 | C01 | 9.1° | 0.1° |
| C08 | O04 | C02 | C03 | 170.1° | 180.0° |
| O04 | C08 | H5 | H6 | 120.3° | 120.1° |
| O04 | C08 | C09 | H7 | 65.7° | 45.0° |
| O03 | C07 | C06 | C01 | 1.7° | 179.9° |
| O03 | C07 | C06 | O02 | 179.8° | 179.9° |
| O03 | C07 | C06 | C05 | 178.3° | 0.1° |
| O03 | C07 | O02 | H12 | 0.0° | 0.0° |
| O04 | C02 | C01 | C03 | 179.2° | 180.0° |
| O04 | C02 | C01 | C06 | 179.5° | 179.9° |
| O04 | C02 | C03 | N01 | 2.5° | 0.0° |
| O04 | C02 | C03 | C04 | 179.7° | 180.0° |
| O04 | C02 | C01 | H4 | 0.5° | 0.3° |
| C02 | O04 | C08 | H5 | 78.6° | 60.1° |
| C02 | O04 | C08 | H6 | 41.6° | 60.0° |
| C02 | C01 | C06 | H4 | 180.0° | 179.7° |
| C02 | C01 | C06 | C07 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.1° |
| C01 | C02 | C03 | N01 | 178.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C06 | C07 | C05 | 180.0° | 179.9° |
| C01 | C06 | C07 | O02 | 178.5° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.1° |
| C01 | C06 | C05 | C04 | 0.2° | 0.1° |
| C01 | C06 | C05 | O01 | 179.8° | 179.9° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C07 | C06 | C05 | O01 | 0.2° | 0.0° |
| C07 | C06 | C01 | H4 | 0.0° | 0.3° |
| C06 | C07 | O02 | H12 | 179.8° | 180.0° |
| O02 | C07 | C06 | C05 | 1.5° | 179.9° |
| C02 | C03 | N01 | C04 | 177.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | N01 | C14 | 102.5° | 115.0° |
| C02 | C03 | N01 | C11 | 83.0° | 64.7° |
| C02 | C03 | C04 | I01 | 179.4° | 180.0° |
| C03 | C02 | C01 | H4 | 179.7° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | O01 | 179.6° | 180.0° |
| C06 | C05 | C04 | I01 | 179.2° | 180.0° |
| C05 | C06 | C01 | H4 | 180.0° | 179.8° |
| C06 | C05 | O01 | H11 | 180.0° | 90.0° |
| N01 | C03 | C04 | C05 | 178.2° | 180.0° |
| C03 | N01 | C14 | C11 | 175.4° | 179.7° |
| N01 | C03 | C04 | I01 | 2.6° | 0.0° |
| C03 | N01 | C14 | C13 | 177.1° | 180.0° |
| C03 | N01 | C11 | C12 | 176.4° | 179.9° |
| C03 | N01 | C11 | H8 | 3.5° | 0.3° |
| C03 | N01 | C14 | H10 | 2.9° | 0.0° |
| C03 | C04 | C05 | I01 | 179.2° | 180.0° |
| C03 | C04 | C05 | O01 | 179.7° | 180.0° |
| C04 | C03 | N01 | C14 | 75.4° | 65.0° |
| C04 | C03 | N01 | C11 | 99.1° | 115.3° |
| C04 | C05 | O01 | H11 | 0.4° | 90.0° |
| O01 | C05 | C04 | I01 | 0.5° | 0.0° |
| N01 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | N01 | C11 | C12 | 1.3° | 0.4° |
| N01 | C14 | C13 | C12 | 1.3° | 0.0° |
| N01 | C14 | C13 | H3 | 178.7° | 179.7° |
| C14 | N01 | C11 | H8 | 178.7° | 180.0° |
| C11 | N01 | C14 | C13 | 1.6° | 0.2° |
| N01 | C11 | C12 | H8 | 180.0° | 179.6° |
| N01 | C11 | C12 | C13 | 0.5° | 0.4° |
| N01 | C11 | C12 | H9 | 179.5° | 179.7° |
| C11 | N01 | C14 | H10 | 178.4° | 179.8° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | H9 | 179.5° | 179.8° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | H3 | 179.5° | 180.0° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 178.7° | 180.0° |
| H1 | C10 | C09 | H7 | 180.0° | 0.0° |
| H2 | C10 | C09 | H7 | 0.0° | 179.8° |
| H3 | C13 | C12 | H9 | 0.5° | 0.2° |
| H3 | C13 | C14 | H10 | 1.3° | 0.3° |
| H5 | C08 | C09 | H7 | 174.4° | 75.0° |
| H6 | C08 | C09 | H7 | 54.1° | 165.0° |
| H8 | C11 | C12 | H9 | 0.5° | 0.1° |
