JA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.37Å | |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C03 | C04 | doub | 1.32Å | 1.42Å | Aromatic |
| C03 | S07 | sing | 1.75Å | 1.64Å | Aromatic |
| C04 | C05 | sing | 1.46Å | 1.55Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.63Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.37Å | Aromatic |
| C06 | N08 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.42Å | Aromatic |
| N08 | C09 | sing | 1.38Å | 1.34Å | Aromatic |
| C09 | C11 | sing | 1.46Å | 1.53Å | |
| C11 | O14 | doub | 1.22Å | 1.21Å | |
| C11 | O12 | sing | 1.35Å | 1.38Å | |
| O12 | C13 | sing | 1.43Å | 1.43Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 105.7° | 109.5° |
| C02 | O01 | H5 | 109.5° | 114.0° |
| O01 | C02 | H6 | 110.4° | 109.5° |
| O01 | C02 | H7 | 110.4° | 109.5° |
| C02 | C03 | C04 | 124.4° | 124.4° |
| C02 | C03 | S07 | 125.4° | 124.4° |
| C03 | C02 | H6 | 110.4° | 109.4° |
| C03 | C02 | H7 | 110.4° | 109.4° |
| C04 | C03 | S07 | 110.2° | 111.3° |
| C03 | C04 | C05 | 108.8° | 114.6° |
| C03 | C04 | H8 | 125.6° | 122.7° |
| C03 | S07 | C06 | 100.8° | 92.1° |
| C04 | C05 | C06 | 111.1° | 112.2° |
| C04 | C05 | C10 | 141.0° | 140.7° |
| C05 | C04 | H8 | 125.6° | 122.7° |
| S07 | C06 | C05 | 109.1° | 109.8° |
| S07 | C06 | N08 | 143.9° | 142.0° |
| C06 | C05 | C10 | 107.9° | 107.0° |
| C05 | C06 | N08 | 107.0° | 108.2° |
| C05 | C10 | C09 | 106.8° | 107.6° |
| C05 | C10 | H1 | 126.6° | 126.2° |
| C06 | N08 | C09 | 108.9° | 108.6° |
| C06 | N08 | H9 | 125.6° | 125.7° |
| C10 | C09 | N08 | 109.4° | 108.6° |
| C10 | C09 | C11 | 121.1° | 125.7° |
| C09 | C10 | H1 | 126.6° | 126.2° |
| N08 | C09 | C11 | 129.6° | 125.7° |
| C09 | N08 | H9 | 125.6° | 125.7° |
| C09 | C11 | O14 | 118.4° | 120.0° |
| C09 | C11 | O12 | 121.9° | 120.0° |
| O14 | C11 | O12 | 119.7° | 120.0° |
| C11 | O12 | C13 | 107.2° | 117.0° |
| O12 | C13 | H2 | 109.5° | 109.5° |
| O12 | C13 | H3 | 109.4° | 109.4° |
| O12 | C13 | H4 | 109.5° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H6 | C02 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H6 | 119.4° | 120.0° |
| O01 | C02 | C03 | H7 | 119.4° | 120.0° |
| O01 | C02 | C03 | C04 | 146.5° | 90.0° |
| O01 | C02 | C03 | S07 | 32.8° | 90.0° |
| O01 | C02 | H6 | H7 | 121.8° | 120.0° |
| C02 | C03 | C04 | S07 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 179.5° | 180.0° |
| C02 | C03 | S07 | C06 | 179.5° | 180.0° |
| C03 | C02 | O01 | H5 | 180.0° | 180.0° |
| C03 | C02 | H6 | H7 | 121.7° | 119.9° |
| C02 | C03 | C04 | H8 | 0.5° | 0.1° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C04 | C03 | S07 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | C10 | 179.9° | 180.0° |
| C04 | C03 | C02 | H6 | 27.1° | 30.1° |
| C04 | C03 | C02 | H7 | 94.1° | 150.0° |
| S07 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | S07 | C06 | C05 | 0.1° | 0.0° |
| C03 | S07 | C06 | N08 | 179.8° | 180.0° |
| S07 | C03 | C02 | H6 | 152.3° | 150.0° |
| S07 | C03 | C02 | H7 | 86.6° | 30.0° |
| S07 | C03 | C04 | H8 | 179.9° | 180.0° |
| C04 | C05 | C06 | S07 | 0.1° | 0.0° |
| C04 | C05 | C06 | C10 | 179.9° | 180.0° |
| C04 | C05 | C06 | N08 | 179.8° | 180.0° |
| C04 | C05 | C10 | C09 | 179.7° | 180.0° |
| C04 | C05 | C10 | H1 | 0.3° | 0.3° |
| S07 | C06 | C05 | N08 | 179.9° | 180.0° |
| S07 | C06 | C05 | C10 | 180.0° | 180.0° |
| S07 | C06 | N08 | C09 | 179.8° | 180.0° |
| S07 | C06 | N08 | H9 | 0.2° | 0.1° |
| C06 | C05 | C10 | C09 | 0.2° | 0.0° |
| C05 | C06 | N08 | C09 | 0.1° | 0.0° |
| C06 | C05 | C10 | H1 | 179.8° | 179.7° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C05 | C06 | N08 | H9 | 179.9° | 180.0° |
| C10 | C05 | C06 | N08 | 0.0° | 0.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.8° |
| C05 | C10 | C09 | N08 | 0.2° | 0.0° |
| C05 | C10 | C09 | C11 | 179.5° | 179.7° |
| C10 | C05 | C04 | H8 | 0.1° | 0.0° |
| C06 | N08 | C09 | C10 | 0.2° | 0.0° |
| C06 | N08 | C09 | H9 | 180.0° | 180.0° |
| C06 | N08 | C09 | C11 | 179.4° | 179.7° |
| C10 | C09 | N08 | C11 | 179.2° | 179.7° |
| C10 | C09 | C11 | O14 | 7.4° | 0.0° |
| C10 | C09 | C11 | O12 | 170.6° | 180.0° |
| C10 | C09 | N08 | H9 | 179.8° | 180.0° |
| N08 | C09 | C11 | O14 | 173.6° | 179.7° |
| N08 | C09 | C11 | O12 | 8.5° | 0.3° |
| N08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C11 | O14 | O12 | 178.0° | 180.0° |
| C09 | C11 | O12 | C13 | 150.7° | 180.0° |
| C11 | C09 | C10 | H1 | 0.5° | 0.1° |
| C11 | C09 | N08 | H9 | 0.7° | 0.3° |
| O14 | C11 | O12 | C13 | 27.2° | 0.0° |
| C11 | O12 | C13 | H2 | 180.0° | 60.0° |
| C11 | O12 | C13 | H3 | 60.0° | 60.0° |
| C11 | O12 | C13 | H4 | 60.0° | 180.0° |
| O12 | C13 | H2 | H3 | 120.0° | 120.0° |
| O12 | C13 | H2 | H4 | 120.0° | 120.0° |
| O12 | C13 | H3 | H4 | 120.0° | 119.9° |
| H2 | C13 | H3 | H4 | 120.0° | 120.1° |
| H5 | O01 | C02 | H6 | 60.7° | 60.0° |
| H5 | O01 | C02 | H7 | 60.6° | 60.0° |
