UQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| O11 | C10 | doub | 1.21Å | 1.21Å | |
| C12 | C03 | sing | 1.51Å | 1.56Å | |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C10 | sing | 1.52Å | 1.49Å | |
| C03 | C04 | sing | 1.52Å | 1.49Å | |
| C10 | N09 | sing | 1.35Å | 1.40Å | |
| C04 | O05 | doub | 1.21Å | 1.21Å | |
| C04 | N06 | sing | 1.35Å | 1.41Å | |
| N09 | C07 | sing | 1.34Å | 1.39Å | |
| N06 | C07 | sing | 1.34Å | 1.40Å | |
| C07 | O08 | doub | 1.22Å | 1.23Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N06 | H11 | sing | 0.97Å | 1.00Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C14 | C13 | C12 | 122.2° | 120.0° |
| C14 | C13 | H6 | 118.9° | 120.0° |
| C13 | C14 | H7 | 119.8° | 120.0° |
| C14 | C15 | C16 | 118.7° | 120.0° |
| C15 | C14 | H7 | 119.8° | 120.0° |
| C14 | C15 | H8 | 120.7° | 120.0° |
| C13 | C12 | C03 | 121.0° | 120.0° |
| C13 | C12 | C17 | 116.2° | 120.0° |
| C12 | C13 | H6 | 118.9° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C16 | C15 | H8 | 120.7° | 120.0° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C01 | C02 | C03 | 117.0° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.6° | 109.5° |
| C01 | C02 | H5 | 107.5° | 109.5° |
| C02 | C03 | C12 | 110.8° | 108.0° |
| C02 | C03 | C10 | 106.4° | 108.1° |
| C02 | C03 | C04 | 106.7° | 108.2° |
| C03 | C02 | H4 | 107.6° | 109.4° |
| C03 | C02 | H5 | 107.6° | 109.5° |
| O11 | C10 | C03 | 121.8° | 121.2° |
| O11 | C10 | N09 | 116.8° | 121.3° |
| C03 | C12 | C17 | 122.8° | 120.0° |
| C12 | C03 | C10 | 111.1° | 108.1° |
| C12 | C03 | C04 | 109.0° | 108.0° |
| C12 | C17 | C16 | 121.9° | 120.0° |
| C12 | C17 | H10 | 119.0° | 120.0° |
| C17 | C16 | H9 | 119.7° | 120.0° |
| C16 | C17 | H10 | 119.1° | 120.0° |
| C10 | C03 | C04 | 112.7° | 116.2° |
| C03 | C10 | N09 | 121.4° | 117.5° |
| C03 | C04 | O05 | 121.6° | 121.2° |
| C03 | C04 | N06 | 121.0° | 117.5° |
| C10 | N09 | C07 | 124.3° | 122.0° |
| C10 | N09 | H12 | 117.9° | 119.0° |
| O05 | C04 | N06 | 117.3° | 121.3° |
| C04 | N06 | C07 | 124.3° | 122.0° |
| C04 | N06 | H11 | 117.9° | 119.0° |
| N09 | C07 | N06 | 116.2° | 124.8° |
| N09 | C07 | O08 | 121.7° | 117.6° |
| C07 | N09 | H12 | 117.8° | 119.0° |
| N06 | C07 | O08 | 122.1° | 117.6° |
| C07 | N06 | H11 | 117.9° | 119.1° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | C03 | 179.8° | 180.0° |
| C14 | C13 | C12 | C17 | 1.0° | 0.4° |
| C13 | C14 | C15 | H8 | 179.8° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | H6 | 179.4° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| C13 | C12 | C03 | C02 | 16.4° | 0.3° |
| C13 | C12 | C03 | C17 | 178.8° | 179.7° |
| C13 | C12 | C17 | C16 | 0.9° | 0.6° |
| C13 | C12 | C03 | C10 | 134.4° | 116.5° |
| C13 | C12 | C03 | C04 | 100.7° | 117.0° |
| C12 | C13 | C14 | H7 | 179.4° | 180.0° |
| C13 | C12 | C17 | H10 | 179.1° | 179.7° |
| C15 | C16 | C17 | C12 | 0.5° | 0.6° |
| C15 | C16 | C17 | H9 | 180.0° | 179.8° |
| C16 | C15 | C14 | H7 | 179.8° | 180.0° |
| C15 | C16 | C17 | H10 | 179.5° | 179.8° |
| C01 | C02 | C03 | H4 | 121.1° | 120.0° |
| C01 | C02 | C03 | H5 | 121.1° | 120.0° |
| C01 | C02 | C03 | C12 | 170.2° | 176.8° |
| C01 | C02 | C03 | C10 | 49.4° | 60.0° |
| C01 | C02 | C03 | C04 | 71.2° | 66.6° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 116.6° | 120.0° |
| C02 | C03 | C10 | O11 | 61.8° | 58.3° |
| C02 | C03 | C12 | C10 | 118.0° | 116.8° |
| C02 | C03 | C12 | C04 | 117.2° | 116.7° |
| C02 | C03 | C12 | C17 | 164.8° | 180.0° |
| C02 | C03 | C10 | C04 | 116.6° | 121.8° |
| C02 | C03 | C10 | N09 | 117.4° | 121.8° |
| C02 | C03 | C04 | O05 | 63.5° | 58.2° |
| C02 | C03 | C04 | N06 | 117.7° | 121.7° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 116.6° | 120.0° |
| O11 | C10 | C03 | C12 | 58.9° | 58.4° |
| O11 | C10 | C03 | N09 | 179.2° | 180.0° |
| O11 | C10 | C03 | C04 | 178.4° | 180.0° |
| O11 | C10 | N09 | C07 | 179.1° | 180.0° |
| O11 | C10 | N09 | H12 | 0.9° | 0.1° |
| C03 | C12 | C17 | C16 | 179.8° | 179.7° |
| C12 | C03 | C10 | C04 | 122.7° | 121.5° |
| C12 | C03 | C10 | N09 | 121.9° | 121.5° |
| C12 | C03 | C04 | O05 | 56.2° | 58.4° |
| C12 | C03 | C04 | N06 | 122.5° | 121.6° |
| C12 | C03 | C02 | H4 | 68.7° | 63.2° |
| C12 | C03 | C02 | H5 | 49.2° | 56.8° |
| C03 | C12 | C13 | H6 | 0.2° | 0.1° |
| C03 | C12 | C17 | H10 | 0.3° | 0.0° |
| C12 | C17 | C16 | H10 | 180.0° | 179.7° |
| C17 | C12 | C03 | C10 | 46.8° | 63.2° |
| C17 | C12 | C03 | C04 | 78.1° | 63.3° |
| C17 | C12 | C13 | H6 | 179.0° | 179.7° |
| C12 | C17 | C16 | H9 | 179.5° | 179.7° |
| C17 | C16 | C15 | H8 | 179.9° | 179.8° |
| C10 | C03 | C04 | O05 | 179.9° | 180.0° |
| C10 | C03 | C04 | N06 | 1.3° | 0.1° |
| C03 | C10 | N09 | C07 | 0.1° | 0.1° |
| C10 | C03 | C02 | H4 | 170.5° | 179.9° |
| C10 | C03 | C02 | H5 | 71.7° | 60.0° |
| C03 | C10 | N09 | H12 | 179.9° | 179.9° |
| C04 | C03 | C10 | N09 | 0.8° | 0.0° |
| C03 | C04 | O05 | N06 | 178.8° | 180.0° |
| C03 | C04 | N06 | C07 | 1.1° | 0.0° |
| C04 | C03 | C02 | H4 | 49.9° | 53.4° |
| C04 | C03 | C02 | H5 | 167.8° | 173.4° |
| C03 | C04 | N06 | H11 | 178.9° | 180.0° |
| C10 | N09 | C07 | H12 | 180.0° | 179.8° |
| C10 | N09 | C07 | N06 | 0.2° | 0.1° |
| C10 | N09 | C07 | O08 | 179.7° | 179.9° |
| O05 | C04 | N06 | C07 | 179.9° | 180.0° |
| O05 | C04 | N06 | H11 | 0.1° | 0.0° |
| C04 | N06 | C07 | N09 | 0.3° | 0.0° |
| C04 | N06 | C07 | H11 | 180.0° | 180.0° |
| C04 | N06 | C07 | O08 | 179.7° | 180.0° |
| N09 | C07 | N06 | O08 | 180.0° | 180.0° |
| N09 | C07 | N06 | H11 | 179.7° | 179.9° |
| N06 | C07 | N09 | H12 | 179.8° | 179.9° |
| O08 | C07 | N06 | H11 | 0.3° | 0.0° |
| O08 | C07 | N09 | H12 | 0.2° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 58.9° | 60.0° |
| H1 | C01 | C02 | H5 | 58.9° | 60.0° |
| H2 | C01 | C02 | H4 | 61.1° | 60.0° |
| H2 | C01 | C02 | H5 | 178.9° | 180.0° |
| H3 | C01 | C02 | H4 | 178.9° | 180.0° |
| H3 | C01 | C02 | H5 | 61.1° | 60.0° |
| H6 | C13 | C14 | H7 | 0.6° | 0.1° |
| H7 | C14 | C15 | H8 | 0.2° | 0.1° |
| H8 | C15 | C16 | H9 | 0.1° | 0.1° |
| H9 | C16 | C17 | H10 | 0.5° | 0.0° |
