QJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C11 | doub | 1.33Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.33Å | 1.44Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.63Å | Aromatic |
| C08 | S12 | sing | 1.76Å | 1.60Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.55Å | |
| S06 | C07 | sing | 1.81Å | 1.83Å | |
| S06 | C05 | sing | 1.78Å | 1.84Å | |
| C07 | C13 | sing | 1.52Å | 1.54Å | |
| C05 | C04 | doub | 1.32Å | 1.52Å | |
| C13 | C14 | sing | 1.50Å | 1.53Å | |
| C04 | N03 | sing | 1.39Å | 1.45Å | |
| O15 | C02 | doub | 1.21Å | 1.19Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| N03 | C14 | sing | 1.47Å | 1.45Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 109.4° | 114.9° |
| C10 | C09 | C08 | 110.0° | 114.9° |
| C10 | C09 | H7 | 125.0° | 122.5° |
| C09 | C10 | H8 | 125.3° | 122.5° |
| C10 | C11 | S12 | 109.9° | 109.6° |
| C11 | C10 | H8 | 125.3° | 122.6° |
| C10 | C11 | H9 | 125.0° | 125.2° |
| C09 | C08 | S12 | 109.7° | 109.6° |
| C09 | C08 | C07 | 131.5° | 125.2° |
| C08 | C09 | H7 | 125.0° | 122.5° |
| C11 | S12 | C08 | 101.0° | 91.0° |
| S12 | C11 | H9 | 125.0° | 125.2° |
| S12 | C08 | C07 | 118.9° | 125.2° |
| C08 | C07 | S06 | 111.4° | 109.3° |
| C08 | C07 | C13 | 108.2° | 109.3° |
| C08 | C07 | H6 | 106.8° | 109.3° |
| C07 | S06 | C05 | 126.1° | 102.2° |
| S06 | C07 | C13 | 118.6° | 110.4° |
| S06 | C07 | H6 | 104.2° | 109.2° |
| S06 | C05 | C04 | 122.6° | 117.1° |
| S06 | C05 | H5 | 118.7° | 121.4° |
| C07 | C13 | C14 | 113.9° | 114.6° |
| C13 | C07 | H6 | 106.9° | 109.3° |
| C07 | C13 | H10 | 108.4° | 108.5° |
| C07 | C13 | H11 | 108.3° | 108.5° |
| C05 | C04 | N03 | 119.1° | 122.5° |
| C05 | C04 | H4 | 120.4° | 118.7° |
| C04 | C05 | H5 | 118.7° | 121.5° |
| C13 | C14 | N03 | 109.7° | 110.9° |
| C14 | C13 | H10 | 108.3° | 108.5° |
| C14 | C13 | H11 | 108.4° | 108.4° |
| C13 | C14 | H12 | 109.4° | 109.3° |
| C13 | C14 | H13 | 109.4° | 109.2° |
| C04 | N03 | C02 | 112.9° | 120.8° |
| C04 | N03 | C14 | 129.3° | 118.4° |
| N03 | C04 | H4 | 120.5° | 118.8° |
| O15 | C02 | N03 | 117.9° | 120.0° |
| O15 | C02 | C01 | 120.2° | 120.0° |
| C02 | N03 | C14 | 117.9° | 120.8° |
| N03 | C02 | C01 | 121.9° | 120.0° |
| N03 | C14 | H12 | 109.4° | 109.1° |
| N03 | C14 | H13 | 109.4° | 109.0° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 108.2° |
| H12 | C14 | H13 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | S12 | 0.6° | 0.0° |
| C10 | C09 | C08 | S12 | 0.2° | 0.0° |
| C10 | C09 | C08 | C07 | 179.2° | 179.7° |
| C09 | C10 | C11 | H9 | 179.4° | 180.0° |
| C11 | C10 | C09 | C08 | 0.5° | 0.0° |
| C10 | C11 | S12 | H9 | 180.0° | 180.0° |
| C10 | C11 | S12 | C08 | 0.4° | 0.0° |
| C11 | C10 | C09 | H7 | 179.5° | 180.0° |
| C09 | C08 | S12 | C11 | 0.1° | 0.0° |
| C09 | C08 | S12 | C07 | 179.2° | 179.8° |
| C09 | C08 | C07 | S06 | 13.1° | 119.4° |
| C09 | C08 | C07 | C13 | 119.0° | 119.7° |
| C09 | C08 | C07 | H6 | 126.3° | 0.1° |
| C08 | C09 | C10 | H8 | 179.6° | 180.0° |
| C11 | S12 | C08 | C07 | 179.0° | 179.7° |
| S12 | C11 | C10 | H8 | 179.5° | 179.9° |
| S12 | C08 | C07 | S06 | 165.9° | 60.9° |
| S12 | C08 | C07 | C13 | 62.1° | 60.0° |
| S12 | C08 | C07 | H6 | 52.7° | 179.6° |
| S12 | C08 | C09 | H7 | 179.8° | 180.0° |
| C08 | S12 | C11 | H9 | 179.6° | 180.0° |
| C08 | C07 | S06 | C13 | 126.6° | 120.3° |
| C08 | C07 | S06 | H6 | 114.8° | 119.5° |
| C08 | C07 | S06 | C05 | 121.2° | 158.4° |
| C08 | C07 | C13 | H6 | 114.7° | 119.6° |
| C08 | C07 | C13 | C14 | 164.5° | 170.1° |
| C07 | C08 | C09 | H7 | 0.8° | 0.3° |
| C08 | C07 | C13 | H10 | 43.9° | 68.5° |
| C08 | C07 | C13 | H11 | 74.8° | 48.8° |
| S06 | C07 | C13 | H6 | 117.3° | 120.2° |
| C07 | S06 | C05 | C04 | 10.4° | 65.0° |
| S06 | C07 | C13 | C14 | 36.5° | 69.6° |
| C07 | S06 | C05 | H5 | 169.6° | 115.1° |
| S06 | C07 | C13 | H10 | 84.2° | 51.7° |
| S06 | C07 | C13 | H11 | 157.1° | 169.0° |
| C05 | S06 | C07 | C13 | 5.4° | 81.3° |
| S06 | C05 | C04 | H5 | 180.0° | 179.9° |
| S06 | C05 | C04 | N03 | 6.9° | 2.9° |
| S06 | C05 | C04 | H4 | 173.1° | 177.4° |
| C05 | S06 | C07 | H6 | 124.0° | 38.9° |
| C07 | C13 | C14 | H10 | 120.7° | 121.3° |
| C07 | C13 | C14 | H11 | 120.6° | 121.4° |
| C07 | C13 | C14 | N03 | 86.3° | 65.1° |
| C07 | C13 | H10 | H11 | 118.0° | 117.5° |
| C07 | C13 | C14 | H12 | 153.6° | 174.6° |
| C07 | C13 | C14 | H13 | 33.7° | 55.1° |
| C05 | C04 | N03 | H4 | 180.0° | 179.7° |
| C05 | C04 | N03 | C02 | 133.9° | 104.0° |
| C05 | C04 | N03 | C14 | 46.3° | 76.0° |
| C13 | C14 | N03 | C04 | 98.4° | 90.1° |
| C13 | C14 | N03 | C02 | 81.8° | 90.0° |
| C13 | C14 | N03 | H12 | 120.1° | 120.4° |
| C13 | C14 | N03 | H13 | 120.0° | 120.3° |
| C14 | C13 | C07 | H6 | 80.8° | 50.6° |
| C14 | C13 | H10 | H11 | 118.0° | 117.4° |
| C13 | C14 | H12 | H13 | 119.9° | 119.5° |
| C04 | N03 | C02 | O15 | 0.7° | 180.0° |
| C04 | N03 | C02 | C14 | 179.8° | 180.0° |
| C04 | N03 | C02 | C01 | 179.1° | 0.0° |
| N03 | C04 | C05 | H5 | 173.1° | 177.2° |
| C04 | N03 | C14 | H12 | 141.5° | 149.5° |
| C04 | N03 | C14 | H13 | 21.6° | 30.2° |
| O15 | C02 | N03 | C01 | 179.8° | 180.0° |
| O15 | C02 | N03 | C14 | 179.5° | 0.0° |
| O15 | C02 | C01 | H1 | 0.0° | 90.0° |
| O15 | C02 | C01 | H2 | 120.0° | 30.0° |
| O15 | C02 | C01 | H3 | 120.0° | 150.0° |
| N03 | C02 | C01 | H1 | 179.8° | 90.0° |
| N03 | C02 | C01 | H2 | 60.2° | 150.0° |
| N03 | C02 | C01 | H3 | 59.8° | 30.0° |
| C02 | N03 | C04 | H4 | 46.1° | 76.3° |
| C02 | N03 | C14 | H12 | 38.3° | 30.5° |
| C02 | N03 | C14 | H13 | 158.2° | 149.7° |
| C14 | N03 | C02 | C01 | 0.7° | 180.0° |
| C14 | N03 | C04 | H4 | 133.7° | 103.7° |
| N03 | C14 | C13 | H10 | 34.3° | 56.3° |
| N03 | C14 | C13 | H11 | 153.0° | 173.6° |
| N03 | C14 | H12 | H13 | 119.9° | 119.1° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 6.9° | 2.5° |
| H6 | C07 | C13 | H10 | 158.5° | 171.9° |
| H6 | C07 | C13 | H11 | 39.9° | 70.8° |
| H7 | C09 | C10 | H8 | 0.5° | 0.0° |
| H8 | C10 | C11 | H9 | 0.5° | 0.0° |
| H10 | C13 | C14 | H12 | 85.7° | 64.1° |
| H10 | C13 | C14 | H13 | 154.3° | 176.4° |
| H11 | C13 | C14 | H12 | 33.0° | 53.2° |
| H11 | C13 | C14 | H13 | 87.0° | 66.3° |
