2US
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | doub | 1.22Å | 1.24Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.39Å | |
| C12 | C11 | sing | 1.48Å | 1.47Å | |
| O1 | C3 | sing | 1.35Å | 1.39Å | |
| C11 | O4 | doub | 1.22Å | 1.23Å | |
| C11 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.34Å | |
| O3 | C10 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.46Å | 1.47Å | |
| C10 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C1 | 120.6° | 120.5° |
| C15 | C14 | C13 | 120.7° | 120.3° |
| C15 | C14 | H2 | 119.6° | 119.8° |
| C14 | C15 | H3 | 119.7° | 119.8° |
| C15 | C1 | C | 118.0° | 120.1° |
| C15 | C1 | C2 | 118.4° | 119.8° |
| C1 | C15 | H3 | 119.7° | 119.7° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C14 | C13 | H1 | 120.2° | 120.0° |
| C13 | C14 | H2 | 119.7° | 119.9° |
| O | C | C1 | 119.8° | 120.0° |
| O | C | N | 122.2° | 120.0° |
| C1 | C | N | 118.0° | 120.0° |
| C | C1 | C2 | 123.6° | 120.1° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C1 | C2 | C12 | 120.8° | 118.8° |
| C1 | C2 | O1 | 128.5° | 131.4° |
| C13 | C12 | C2 | 119.9° | 120.5° |
| C13 | C12 | C11 | 130.1° | 133.2° |
| C12 | C13 | H1 | 120.2° | 120.0° |
| C12 | C2 | O1 | 110.7° | 109.7° |
| C2 | C12 | C11 | 110.0° | 106.3° |
| C2 | O1 | C3 | 106.3° | 111.9° |
| C12 | C11 | O4 | 126.9° | 127.8° |
| C12 | C11 | C3 | 100.8° | 104.5° |
| O1 | C3 | C11 | 112.2° | 107.5° |
| O1 | C3 | C4 | 128.1° | 126.2° |
| O4 | C11 | C3 | 132.3° | 127.7° |
| C11 | C3 | C4 | 119.7° | 126.2° |
| C3 | C4 | C5 | 136.6° | 120.0° |
| C3 | C4 | H6 | 111.7° | 120.0° |
| O3 | C10 | C5 | 121.5° | 120.2° |
| O3 | C10 | C9 | 117.9° | 120.2° |
| C10 | O3 | H7 | 109.5° | 114.0° |
| C4 | C5 | C10 | 123.4° | 120.2° |
| C4 | C5 | C6 | 118.6° | 120.2° |
| C5 | C4 | H6 | 111.7° | 120.0° |
| C5 | C10 | C9 | 120.7° | 119.6° |
| C10 | C5 | C6 | 117.9° | 119.7° |
| C10 | C9 | C8 | 119.9° | 119.9° |
| C10 | C9 | H8 | 120.1° | 120.0° |
| C5 | C6 | C7 | 121.4° | 120.1° |
| C5 | C6 | H11 | 119.3° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.4° |
| C9 | C8 | O2 | 119.9° | 119.9° |
| C8 | C9 | H8 | 120.0° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.4° |
| C6 | C7 | H10 | 120.1° | 119.8° |
| C7 | C6 | H11 | 119.3° | 120.0° |
| C7 | C8 | O2 | 119.8° | 119.8° |
| C8 | C7 | H10 | 120.0° | 119.8° |
| C8 | O2 | H9 | 109.5° | 114.0° |
| H4 | N | H5 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C1 | H3 | 180.0° | 180.0° |
| C15 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C15 | C1 | C | 179.0° | 180.0° |
| C14 | C15 | C1 | C2 | 0.1° | 0.1° |
| C15 | C14 | C13 | C12 | 1.3° | 0.0° |
| C15 | C14 | C13 | H1 | 178.7° | 180.0° |
| C1 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C1 | C | O | 28.8° | 180.0° |
| C15 | C1 | C | C2 | 179.1° | 179.9° |
| C15 | C1 | C | N | 150.9° | 0.1° |
| C15 | C1 | C2 | C12 | 0.7° | 0.1° |
| C15 | C1 | C2 | O1 | 177.2° | 180.0° |
| C1 | C15 | C14 | H2 | 178.9° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C14 | C13 | C12 | C2 | 0.5° | 0.0° |
| C14 | C13 | C12 | C11 | 177.1° | 180.0° |
| C13 | C14 | C15 | H3 | 178.9° | 180.0° |
| O | C | C1 | N | 179.7° | 180.0° |
| O | C | C1 | C2 | 150.2° | 0.0° |
| O | C | N | H4 | 0.0° | 179.9° |
| O | C | N | H5 | 180.0° | 0.0° |
| C | C1 | C2 | C12 | 179.7° | 180.0° |
| C | C1 | C2 | O1 | 1.8° | 0.1° |
| C | C1 | C15 | H3 | 1.1° | 0.1° |
| C1 | C | N | H4 | 179.7° | 0.1° |
| C1 | C | N | H5 | 0.3° | 180.0° |
| N | C | C1 | C2 | 30.0° | 180.0° |
| C | N | H4 | H5 | 180.0° | 179.9° |
| C1 | C2 | C12 | C13 | 0.5° | 0.0° |
| C1 | C2 | C12 | O1 | 178.2° | 179.9° |
| C1 | C2 | C12 | C11 | 178.5° | 179.9° |
| C1 | C2 | O1 | C3 | 177.8° | 179.8° |
| C2 | C1 | C15 | H3 | 179.8° | 180.0° |
| C13 | C12 | C2 | C11 | 178.0° | 180.0° |
| C13 | C12 | C2 | O1 | 177.7° | 180.0° |
| C13 | C12 | C11 | O4 | 3.0° | 0.1° |
| C13 | C12 | C11 | C3 | 177.1° | 179.8° |
| C12 | C13 | C14 | H2 | 178.7° | 180.0° |
| C12 | C2 | O1 | C3 | 0.2° | 0.3° |
| C2 | C12 | C11 | O4 | 179.2° | 180.0° |
| C2 | C12 | C11 | C3 | 0.7° | 0.3° |
| C2 | C12 | C13 | H1 | 179.5° | 180.0° |
| O1 | C2 | C12 | C11 | 0.3° | 0.0° |
| C2 | O1 | C3 | C11 | 0.7° | 0.4° |
| C2 | O1 | C3 | C4 | 177.2° | 179.7° |
| C12 | C11 | C3 | O1 | 0.8° | 0.4° |
| C12 | C11 | O4 | C3 | 179.8° | 179.7° |
| C12 | C11 | C3 | C4 | 177.3° | 179.7° |
| C11 | C12 | C13 | H1 | 2.9° | 0.0° |
| O1 | C3 | C11 | O4 | 179.0° | 179.9° |
| O1 | C3 | C11 | C4 | 178.1° | 179.9° |
| O1 | C3 | C4 | C5 | 1.5° | 6.6° |
| O1 | C3 | C4 | H6 | 178.5° | 173.4° |
| O4 | C11 | C3 | C4 | 2.9° | 0.0° |
| C11 | C3 | C4 | C5 | 179.2° | 173.3° |
| C11 | C3 | C4 | H6 | 0.8° | 6.8° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C10 | 16.5° | 162.6° |
| C3 | C4 | C5 | C6 | 167.3° | 17.1° |
| O3 | C10 | C5 | C4 | 6.1° | 0.0° |
| O3 | C10 | C5 | C9 | 179.1° | 179.9° |
| O3 | C10 | C5 | C6 | 177.7° | 179.7° |
| O3 | C10 | C9 | C8 | 178.3° | 179.9° |
| O3 | C10 | C9 | H8 | 1.7° | 0.1° |
| C4 | C5 | C10 | C6 | 176.2° | 179.7° |
| C4 | C5 | C10 | C9 | 174.8° | 180.0° |
| C4 | C5 | C6 | C7 | 175.4° | 179.8° |
| C4 | C5 | C6 | H11 | 4.6° | 0.0° |
| C5 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C5 | C6 | C7 | 1.0° | 0.5° |
| C10 | C5 | C4 | H6 | 163.5° | 17.4° |
| C5 | C10 | O3 | H7 | 180.0° | 90.0° |
| C5 | C10 | C9 | H8 | 179.2° | 180.0° |
| C10 | C5 | C6 | H11 | 179.0° | 179.8° |
| C9 | C10 | C5 | C6 | 1.4° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C10 | C9 | C8 | O2 | 179.5° | 180.0° |
| C9 | C10 | O3 | H7 | 0.8° | 90.0° |
| C5 | C6 | C7 | H11 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.5° |
| C6 | C5 | C4 | H6 | 12.6° | 162.8° |
| C5 | C6 | C7 | H10 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.7° | 0.2° |
| C9 | C8 | C7 | O2 | 179.8° | 180.0° |
| C9 | C8 | O2 | H9 | 180.0° | 90.0° |
| C9 | C8 | C7 | H10 | 179.3° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.8° |
| C6 | C7 | C8 | O2 | 179.1° | 179.7° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C7 | C8 | O2 | H9 | 0.3° | 90.0° |
| C8 | C7 | C6 | H11 | 180.0° | 179.8° |
| O2 | C8 | C9 | H8 | 0.5° | 0.0° |
| O2 | C8 | C7 | H10 | 0.9° | 0.0° |
| H1 | C13 | C14 | H2 | 1.3° | 0.0° |
| H2 | C14 | C15 | H3 | 1.1° | 0.0° |
| H10 | C7 | C6 | H11 | 0.0° | 0.0° |
