9KZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C2 | O | sing | 1.35Å | 1.41Å | |
| C2 | C3 | sing | 1.48Å | 1.46Å | |
| C12 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
| O | C1 | sing | 1.45Å | 1.43Å | |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C11 | C6 | sing | 1.42Å | 1.47Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | N | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | N | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O | 121.8° | 120.0° |
| O1 | C2 | C3 | 117.4° | 120.0° |
| C13 | C12 | C3 | 121.5° | 121.0° |
| C13 | C12 | C11 | 121.1° | 121.0° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.4° | 109.5° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C | C1 | O | 116.7° | 109.5° |
| C | C1 | H3 | 107.7° | 109.5° |
| C | C1 | H4 | 107.7° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| O | C2 | C3 | 120.5° | 120.0° |
| C2 | O | C1 | 111.9° | 117.0° |
| C2 | C3 | C12 | 115.7° | 120.3° |
| C2 | C3 | C4 | 122.7° | 120.2° |
| C3 | C12 | C11 | 117.4° | 118.0° |
| C12 | C3 | C4 | 121.3° | 119.5° |
| C12 | C11 | C10 | 121.9° | 121.2° |
| C12 | C11 | C6 | 116.2° | 119.2° |
| O | C1 | H3 | 107.6° | 109.5° |
| O | C1 | H4 | 107.6° | 109.5° |
| C11 | C10 | C9 | 119.0° | 119.6° |
| C10 | C11 | C6 | 121.8° | 119.6° |
| C11 | C10 | H5 | 120.5° | 120.1° |
| C10 | C9 | C8 | 118.3° | 120.9° |
| C10 | C9 | H2 | 120.8° | 119.5° |
| C9 | C10 | H5 | 120.5° | 120.3° |
| C3 | C4 | C5 | 122.3° | 119.3° |
| C3 | C4 | N | 118.9° | 121.6° |
| C11 | C6 | N | 123.6° | 120.1° |
| C11 | C6 | C7 | 116.4° | 119.0° |
| C9 | C8 | C7 | 123.0° | 121.1° |
| C9 | C8 | H1 | 118.5° | 119.5° |
| C8 | C9 | H2 | 120.9° | 119.6° |
| C5 | C4 | N | 118.8° | 119.2° |
| C4 | C5 | H6 | 109.5° | 109.4° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| C4 | N | C6 | 122.5° | 121.7° |
| N | C6 | C7 | 119.9° | 120.8° |
| C6 | C7 | C8 | 121.5° | 119.8° |
| C6 | C7 | H9 | 119.3° | 120.1° |
| C7 | C8 | H1 | 118.5° | 119.4° |
| C8 | C7 | H9 | 119.3° | 120.1° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.4° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O | C3 | 173.0° | 179.9° |
| O1 | C2 | C3 | C12 | 50.8° | 90.2° |
| O1 | C2 | O | C1 | 70.7° | 0.1° |
| O1 | C2 | C3 | C4 | 123.2° | 90.0° |
| C13 | C12 | C3 | C2 | 5.9° | 0.2° |
| C13 | C12 | C3 | C11 | 177.4° | 180.0° |
| C13 | C12 | C11 | C10 | 1.9° | 0.0° |
| C13 | C12 | C3 | C4 | 179.9° | 179.9° |
| C13 | C12 | C11 | C6 | 179.9° | 180.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C | C1 | O | C2 | 94.3° | 180.0° |
| C | C1 | O | H3 | 121.1° | 120.0° |
| C | C1 | O | H4 | 121.1° | 120.0° |
| C | C1 | H3 | H4 | 116.7° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| O | C2 | C3 | C12 | 135.9° | 89.7° |
| O | C2 | C3 | C4 | 50.2° | 90.0° |
| C2 | O | C1 | H3 | 26.8° | 59.9° |
| C2 | O | C1 | H4 | 144.7° | 60.1° |
| C2 | C3 | C12 | C4 | 174.1° | 179.7° |
| C2 | C3 | C12 | C11 | 176.7° | 179.8° |
| C3 | C2 | O | C1 | 102.3° | 180.0° |
| C2 | C3 | C4 | C5 | 4.0° | 0.0° |
| C2 | C3 | C4 | N | 176.9° | 180.0° |
| C3 | C12 | C11 | C10 | 179.3° | 180.0° |
| C3 | C12 | C11 | C6 | 2.5° | 0.0° |
| C12 | C3 | C4 | C5 | 177.6° | 179.7° |
| C12 | C3 | C4 | N | 3.3° | 0.3° |
| C3 | C12 | C13 | H13 | 91.4° | 90.0° |
| C3 | C12 | C13 | H14 | 148.6° | 150.0° |
| C3 | C12 | C13 | H15 | 28.6° | 30.0° |
| C12 | C11 | C10 | C6 | 178.1° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C11 | C12 | C3 | C4 | 2.7° | 0.0° |
| C12 | C11 | C6 | N | 3.1° | 0.3° |
| C12 | C11 | C6 | C7 | 179.9° | 179.8° |
| C12 | C11 | C10 | H5 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 91.3° | 90.0° |
| C11 | C12 | C13 | H14 | 28.7° | 30.0° |
| C11 | C12 | C13 | H15 | 148.7° | 150.0° |
| O | C1 | H3 | H4 | 116.6° | 120.0° |
| O | C1 | C | H10 | 180.0° | 60.0° |
| O | C1 | C | H11 | 60.0° | 60.0° |
| O | C1 | C | H12 | 60.0° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.7° | 0.1° |
| C10 | C11 | C6 | N | 178.7° | 179.7° |
| C10 | C11 | C6 | C7 | 1.9° | 0.2° |
| C11 | C10 | C9 | H2 | 178.3° | 179.7° |
| C9 | C10 | C11 | C6 | 1.6° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 2.2° | 0.2° |
| C10 | C9 | C8 | H1 | 177.8° | 179.7° |
| C3 | C4 | C5 | N | 179.1° | 180.0° |
| C3 | C4 | N | C6 | 3.8° | 0.6° |
| C3 | C4 | C5 | H6 | 179.1° | 90.0° |
| C3 | C4 | C5 | H7 | 60.9° | 150.0° |
| C3 | C4 | C5 | H8 | 59.1° | 30.0° |
| C11 | C6 | N | C4 | 3.9° | 0.6° |
| C11 | C6 | N | C7 | 176.7° | 179.5° |
| C11 | C6 | C7 | C8 | 2.3° | 0.5° |
| C6 | C11 | C10 | H5 | 178.4° | 180.0° |
| C11 | C6 | C7 | H9 | 177.7° | 180.0° |
| C9 | C8 | C7 | C6 | 2.6° | 0.5° |
| C9 | C8 | C7 | H1 | 180.0° | 179.5° |
| C8 | C9 | C10 | H5 | 178.3° | 180.0° |
| C9 | C8 | C7 | H9 | 177.4° | 180.0° |
| C5 | C4 | N | C6 | 177.1° | 179.4° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 119.9° |
| C4 | C5 | H7 | H8 | 120.0° | 119.9° |
| C4 | N | C6 | C7 | 179.4° | 180.0° |
| N | C4 | C5 | H6 | 0.0° | 90.0° |
| N | C4 | C5 | H7 | 120.0° | 30.0° |
| N | C4 | C5 | H8 | 120.0° | 150.0° |
| N | C6 | C7 | C8 | 179.2° | 180.0° |
| N | C6 | C7 | H9 | 0.8° | 0.5° |
| C6 | C7 | C8 | H9 | 180.0° | 179.5° |
| C6 | C7 | C8 | H1 | 177.4° | 179.9° |
| C7 | C8 | C9 | H2 | 177.8° | 180.0° |
| H1 | C8 | C9 | H2 | 2.2° | 0.5° |
| H1 | C8 | C7 | H9 | 2.6° | 0.6° |
| H2 | C9 | C10 | H5 | 1.7° | 0.2° |
| H3 | C1 | C | H10 | 58.9° | 180.0° |
| H3 | C1 | C | H11 | 61.1° | 60.1° |
| H3 | C1 | C | H12 | 179.0° | 60.0° |
| H4 | C1 | C | H10 | 59.0° | 60.0° |
| H4 | C1 | C | H11 | 179.0° | 180.0° |
| H4 | C1 | C | H12 | 61.1° | 60.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
