QOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O22 | C21 | sing | 1.43Å | 1.40Å | |
| C11 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.48Å | 1.53Å | |
| C10 | N09 | sing | 1.39Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | O17 | doub | 1.22Å | 1.18Å | |
| C16 | N18 | sing | 1.35Å | 1.45Å | |
| N09 | C03 | sing | 1.40Å | 1.46Å | |
| N18 | C19 | sing | 1.46Å | 1.45Å | |
| C20 | O23 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| F08 | C04 | sing | 1.35Å | 1.36Å | |
| C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | I07 | sing | 2.10Å | 2.11Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| N09 | H12 | sing | 0.97Å | 1.00Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| O22 | H14 | sing | 0.97Å | 0.95Å | |
| O23 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 120.4° | 121.1° |
| C13 | N14 | C15 | 122.2° | 122.2° |
| N14 | C13 | H5 | 119.8° | 119.4° |
| C13 | C12 | C11 | 119.5° | 119.1° |
| C13 | C12 | H4 | 120.2° | 120.5° |
| C12 | C13 | H5 | 119.8° | 119.4° |
| N14 | C15 | C10 | 120.2° | 120.8° |
| N14 | C15 | H6 | 119.9° | 119.6° |
| C12 | C11 | C10 | 118.2° | 118.0° |
| C12 | C11 | C16 | 122.9° | 121.0° |
| C11 | C12 | H4 | 120.3° | 120.5° |
| C15 | C10 | C11 | 119.5° | 118.8° |
| C15 | C10 | N09 | 123.4° | 120.6° |
| C10 | C15 | H6 | 119.9° | 119.6° |
| O22 | C21 | C20 | 108.4° | 109.5° |
| O22 | C21 | H10 | 109.8° | 109.5° |
| O22 | C21 | H11 | 109.7° | 109.4° |
| C21 | O22 | H14 | 109.5° | 114.0° |
| C10 | C11 | C16 | 118.9° | 121.0° |
| C11 | C10 | N09 | 117.1° | 120.6° |
| C11 | C16 | O17 | 119.8° | 120.0° |
| C11 | C16 | N18 | 121.1° | 120.0° |
| C10 | N09 | C03 | 127.2° | 120.0° |
| C10 | N09 | H12 | 116.4° | 120.0° |
| C21 | C20 | O23 | 108.9° | 109.5° |
| C21 | C20 | C19 | 111.1° | 109.4° |
| C21 | C20 | H9 | 108.9° | 109.4° |
| C20 | C21 | H10 | 109.7° | 109.5° |
| C20 | C21 | H11 | 109.7° | 109.5° |
| O17 | C16 | N18 | 119.1° | 120.0° |
| C16 | N18 | C19 | 119.7° | 120.0° |
| C16 | N18 | H13 | 120.2° | 120.0° |
| N09 | C03 | C04 | 123.4° | 120.1° |
| N09 | C03 | C02 | 117.5° | 120.1° |
| C03 | N09 | H12 | 116.4° | 120.0° |
| N18 | C19 | C20 | 113.8° | 109.5° |
| N18 | C19 | H7 | 108.4° | 109.5° |
| N18 | C19 | H8 | 108.4° | 109.5° |
| C19 | N18 | H13 | 120.1° | 120.0° |
| O23 | C20 | C19 | 108.5° | 109.5° |
| O23 | C20 | H9 | 110.7° | 109.5° |
| C20 | O23 | H15 | 109.5° | 114.0° |
| C20 | C19 | H7 | 108.4° | 109.4° |
| C20 | C19 | H8 | 108.3° | 109.4° |
| C19 | C20 | H9 | 108.8° | 109.5° |
| F08 | C04 | C03 | 123.4° | 120.0° |
| F08 | C04 | C05 | 116.2° | 120.1° |
| C04 | C03 | C02 | 119.1° | 119.8° |
| C03 | C04 | C05 | 120.4° | 119.9° |
| C03 | C02 | C01 | 120.1° | 120.0° |
| C03 | C02 | H2 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C04 | C05 | H3 | 119.9° | 120.0° |
| C02 | C01 | C06 | 120.2° | 120.1° |
| C02 | C01 | H1 | 119.9° | 120.0° |
| C01 | C02 | H2 | 120.0° | 120.0° |
| C05 | C06 | C01 | 120.0° | 120.2° |
| C05 | C06 | I07 | 118.1° | 119.9° |
| C06 | C05 | H3 | 119.9° | 120.0° |
| C01 | C06 | I07 | 121.9° | 119.9° |
| C06 | C01 | H1 | 119.9° | 119.9° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H5 | 180.0° | 179.7° |
| N14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | N14 | C15 | C10 | 1.2° | 0.5° |
| N14 | C13 | C12 | H4 | 179.7° | 180.0° |
| C13 | N14 | C15 | H6 | 178.9° | 179.6° |
| C12 | C13 | N14 | C15 | 0.5° | 0.3° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | C16 | 179.9° | 180.0° |
| N14 | C15 | C10 | H6 | 180.0° | 179.8° |
| N14 | C15 | C10 | C11 | 1.7° | 0.5° |
| N14 | C15 | C10 | N09 | 180.0° | 179.8° |
| C15 | N14 | C13 | H5 | 179.5° | 180.0° |
| C12 | C11 | C10 | C15 | 1.5° | 0.3° |
| C12 | C11 | C10 | C16 | 179.1° | 179.9° |
| C12 | C11 | C10 | N09 | 179.9° | 180.0° |
| C12 | C11 | C16 | O17 | 149.9° | 175.9° |
| C12 | C11 | C16 | N18 | 30.1° | 4.0° |
| C11 | C12 | C13 | H5 | 179.7° | 179.7° |
| C15 | C10 | C11 | N09 | 178.4° | 179.7° |
| C15 | C10 | C11 | C16 | 179.4° | 179.8° |
| C15 | C10 | N09 | C03 | 45.9° | 102.1° |
| C15 | C10 | N09 | H12 | 134.1° | 78.0° |
| O22 | C21 | C20 | H10 | 119.9° | 120.0° |
| O22 | C21 | C20 | H11 | 119.8° | 120.0° |
| O22 | C21 | C20 | O23 | 172.3° | 65.0° |
| O22 | C21 | C20 | C19 | 52.8° | 175.0° |
| O22 | C21 | C20 | H9 | 67.0° | 55.0° |
| O22 | C21 | H10 | H11 | 120.5° | 120.0° |
| C10 | C11 | C16 | O17 | 31.1° | 4.2° |
| C10 | C11 | C16 | N18 | 149.0° | 175.9° |
| C11 | C10 | N09 | C03 | 135.8° | 78.2° |
| C10 | C11 | C12 | H4 | 179.2° | 180.0° |
| C11 | C10 | C15 | H6 | 178.4° | 179.6° |
| C11 | C10 | N09 | H12 | 44.2° | 101.7° |
| C16 | C11 | C10 | N09 | 1.0° | 0.1° |
| C11 | C16 | O17 | N18 | 179.9° | 179.9° |
| C11 | C16 | N18 | C19 | 179.2° | 179.9° |
| C16 | C11 | C12 | H4 | 0.1° | 0.1° |
| C11 | C16 | N18 | H13 | 0.8° | 0.0° |
| C10 | N09 | C03 | H12 | 180.0° | 180.0° |
| C10 | N09 | C03 | C04 | 13.7° | 174.6° |
| C10 | N09 | C03 | C02 | 166.7° | 5.4° |
| N09 | C10 | C15 | H6 | 0.0° | 0.0° |
| C21 | C20 | C19 | N18 | 21.9° | 180.0° |
| C21 | C20 | O23 | C19 | 121.0° | 120.0° |
| C21 | C20 | O23 | H9 | 119.6° | 120.0° |
| C21 | C20 | C19 | H9 | 119.9° | 119.9° |
| C21 | C20 | C19 | H7 | 98.8° | 60.0° |
| C21 | C20 | C19 | H8 | 142.5° | 60.0° |
| C20 | C21 | H10 | H11 | 120.5° | 120.0° |
| C20 | C21 | O22 | H14 | 180.0° | 180.0° |
| C21 | C20 | O23 | H15 | 180.0° | 60.0° |
| O17 | C16 | N18 | C19 | 0.9° | 0.0° |
| O17 | C16 | N18 | H13 | 179.1° | 179.9° |
| C16 | N18 | C19 | H13 | 180.0° | 180.0° |
| C16 | N18 | C19 | C20 | 98.1° | 180.0° |
| C16 | N18 | C19 | H7 | 22.6° | 60.0° |
| C16 | N18 | C19 | H8 | 141.3° | 60.1° |
| N09 | C03 | C04 | F08 | 0.2° | 0.0° |
| N09 | C03 | C04 | C02 | 179.6° | 180.0° |
| N09 | C03 | C04 | C05 | 179.8° | 180.0° |
| N09 | C03 | C02 | C01 | 179.9° | 179.9° |
| N09 | C03 | C02 | H2 | 0.1° | 0.1° |
| N18 | C19 | C20 | O23 | 141.5° | 60.0° |
| N18 | C19 | C20 | H7 | 120.7° | 120.0° |
| N18 | C19 | C20 | H8 | 120.6° | 120.0° |
| N18 | C19 | H7 | H8 | 118.0° | 120.1° |
| N18 | C19 | C20 | H9 | 98.0° | 60.0° |
| O23 | C20 | C19 | H9 | 120.5° | 120.0° |
| O23 | C20 | C19 | H7 | 20.8° | 60.0° |
| O23 | C20 | C19 | H8 | 97.9° | 180.0° |
| O23 | C20 | C21 | H10 | 67.9° | 175.0° |
| O23 | C20 | C21 | H11 | 52.4° | 55.0° |
| C20 | C19 | H7 | H8 | 118.0° | 120.0° |
| C19 | C20 | C21 | H10 | 172.7° | 55.0° |
| C19 | C20 | C21 | H11 | 67.0° | 65.0° |
| C20 | C19 | N18 | H13 | 81.9° | 0.0° |
| C19 | C20 | O23 | H15 | 59.0° | 60.0° |
| F08 | C04 | C03 | C05 | 179.6° | 180.0° |
| F08 | C04 | C03 | C02 | 179.4° | 180.0° |
| F08 | C04 | C05 | C06 | 179.7° | 180.0° |
| F08 | C04 | C05 | H3 | 0.4° | 0.0° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | H2 | 179.7° | 179.9° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C04 | C03 | N09 | H12 | 166.3° | 5.3° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | H2 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C03 | C02 | C01 | H1 | 179.8° | 179.8° |
| C02 | C03 | N09 | H12 | 13.3° | 174.7° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | I07 | 179.8° | 179.7° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C02 | C01 | C06 | I07 | 179.9° | 179.7° |
| C05 | C06 | C01 | I07 | 179.9° | 179.7° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | H2 | 179.8° | 179.9° |
| C01 | C06 | C05 | H3 | 179.9° | 180.0° |
| I07 | C06 | C01 | H1 | 0.1° | 0.0° |
| I07 | C06 | C05 | H3 | 0.2° | 0.3° |
| H1 | C01 | C02 | H2 | 0.2° | 0.4° |
| H4 | C12 | C13 | H5 | 0.3° | 0.3° |
| H7 | C19 | C20 | H9 | 141.3° | 180.0° |
| H7 | C19 | N18 | H13 | 157.4° | 120.0° |
| H8 | C19 | C20 | H9 | 22.6° | 59.9° |
| H8 | C19 | N18 | H13 | 38.7° | 120.0° |
| H9 | C20 | C21 | H10 | 52.9° | 65.0° |
| H9 | C20 | C21 | H11 | 173.2° | 175.0° |
| H9 | C20 | O23 | H15 | 60.3° | 180.0° |
| H10 | C21 | O22 | H14 | 60.1° | 60.0° |
| H11 | C21 | O22 | H14 | 60.2° | 60.0° |
