JAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | S07 | doub | 1.42Å | 1.52Å | |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| S07 | C04 | sing | 1.76Å | 1.82Å | |
| S07 | O08 | doub | 1.42Å | 1.51Å | |
| S07 | O10 | sing | 1.52Å | 1.51Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C11 | sing | 1.51Å | 1.54Å | |
| C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N13 | H9 | sing | 1.01Å | 1.00Å | |
| N13 | H10 | sing | 1.01Å | 1.00Å | |
| O10 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | S07 | C04 | 114.6° | 106.4° |
| O09 | S07 | O08 | 110.0° | 123.2° |
| O09 | S07 | O10 | 104.1° | 106.4° |
| C02 | C03 | C04 | 119.6° | 120.1° |
| C03 | C02 | C01 | 121.1° | 120.0° |
| C03 | C02 | H3 | 119.4° | 120.0° |
| C02 | C03 | H4 | 120.2° | 120.0° |
| C03 | C04 | S07 | 120.5° | 120.0° |
| C03 | C04 | C05 | 119.6° | 120.0° |
| C04 | C03 | H4 | 120.2° | 120.0° |
| C02 | C01 | C11 | 121.5° | 120.0° |
| C02 | C01 | C06 | 119.0° | 120.0° |
| C01 | C02 | H3 | 119.5° | 120.0° |
| C04 | S07 | O08 | 108.2° | 106.4° |
| C04 | S07 | O10 | 109.0° | 107.2° |
| S07 | C04 | C05 | 120.0° | 120.0° |
| O08 | S07 | O10 | 110.9° | 106.4° |
| S07 | O10 | H11 | 109.5° | 114.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C04 | C05 | H5 | 119.9° | 120.0° |
| C11 | C01 | C06 | 119.5° | 120.0° |
| C01 | C11 | C12 | 113.7° | 109.5° |
| C01 | C11 | H1 | 108.4° | 109.4° |
| C01 | C11 | H2 | 108.4° | 109.5° |
| C01 | C06 | C05 | 120.4° | 120.0° |
| C01 | C06 | H6 | 119.8° | 120.0° |
| C11 | C12 | N13 | 112.3° | 109.5° |
| C12 | C11 | H1 | 108.4° | 109.4° |
| C12 | C11 | H2 | 108.4° | 109.5° |
| C11 | C12 | H7 | 108.8° | 109.5° |
| C11 | C12 | H8 | 108.7° | 109.5° |
| C06 | C05 | H5 | 119.8° | 120.0° |
| C05 | C06 | H6 | 119.8° | 120.0° |
| N13 | C12 | H7 | 108.8° | 109.5° |
| N13 | C12 | H8 | 108.8° | 109.5° |
| C12 | N13 | H9 | 109.5° | 111.0° |
| C12 | N13 | H10 | 109.4° | 111.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | N13 | H10 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | S07 | C04 | C03 | 37.0° | 23.6° |
| O09 | S07 | C04 | O08 | 123.2° | 132.9° |
| O09 | S07 | C04 | O10 | 116.2° | 113.6° |
| O09 | S07 | O08 | O10 | 114.7° | 123.0° |
| O09 | S07 | C04 | C05 | 143.5° | 156.4° |
| O09 | S07 | O10 | H11 | 0.0° | 66.5° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | S07 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C02 | C01 | C11 | 179.7° | 180.0° |
| C03 | C02 | C01 | C06 | 0.7° | 0.4° |
| C04 | C03 | C02 | C01 | 0.8° | 0.1° |
| C03 | C04 | S07 | C05 | 179.5° | 180.0° |
| C03 | C04 | S07 | O08 | 160.1° | 156.5° |
| C03 | C04 | S07 | O10 | 79.2° | 90.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | H3 | 179.2° | 180.0° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C02 | C01 | C11 | C06 | 179.0° | 179.6° |
| C02 | C01 | C11 | C12 | 52.7° | 89.6° |
| C02 | C01 | C06 | C05 | 0.2° | 0.6° |
| C02 | C01 | C11 | H1 | 173.3° | 30.3° |
| C02 | C01 | C11 | H2 | 68.0° | 150.3° |
| C01 | C02 | C03 | H4 | 179.2° | 179.9° |
| C02 | C01 | C06 | H6 | 179.8° | 179.7° |
| C04 | S07 | O08 | O10 | 119.5° | 114.1° |
| S07 | C04 | C05 | C06 | 179.6° | 179.8° |
| S07 | C04 | C03 | H4 | 0.0° | 0.0° |
| S07 | C04 | C05 | H5 | 0.4° | 0.0° |
| C04 | S07 | O10 | H11 | 122.7° | 180.0° |
| O08 | S07 | C04 | C05 | 20.3° | 23.5° |
| O08 | S07 | O10 | H11 | 118.3° | 66.5° |
| O10 | S07 | C04 | C05 | 100.3° | 90.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C04 | C05 | C06 | H5 | 180.0° | 179.7° |
| C05 | C04 | C03 | H4 | 179.5° | 180.0° |
| C04 | C05 | C06 | H6 | 179.9° | 179.8° |
| C01 | C11 | C12 | H1 | 120.6° | 119.9° |
| C01 | C11 | C12 | H2 | 120.6° | 120.0° |
| C11 | C01 | C06 | C05 | 179.2° | 179.7° |
| C01 | C11 | C12 | N13 | 60.4° | 180.0° |
| C01 | C11 | H1 | H2 | 118.1° | 120.0° |
| C11 | C01 | C02 | H3 | 0.4° | 0.1° |
| C11 | C01 | C06 | H6 | 0.8° | 0.1° |
| C01 | C11 | C12 | H7 | 179.2° | 60.0° |
| C01 | C11 | C12 | H8 | 60.0° | 60.0° |
| C06 | C01 | C11 | C12 | 128.3° | 90.0° |
| C01 | C06 | C05 | H6 | 180.0° | 179.6° |
| C06 | C01 | C11 | H1 | 7.7° | 150.1° |
| C06 | C01 | C11 | H2 | 111.0° | 30.0° |
| C06 | C01 | C02 | H3 | 179.4° | 179.7° |
| C01 | C06 | C05 | H5 | 179.9° | 179.7° |
| C11 | C12 | N13 | H7 | 120.4° | 120.0° |
| C11 | C12 | N13 | H8 | 120.4° | 120.0° |
| C12 | C11 | H1 | H2 | 118.1° | 120.0° |
| C11 | C12 | H7 | H8 | 118.7° | 120.0° |
| C11 | C12 | N13 | H9 | 180.0° | 56.0° |
| C11 | C12 | N13 | H10 | 60.0° | 180.0° |
| N13 | C12 | C11 | H1 | 60.2° | 60.1° |
| N13 | C12 | C11 | H2 | 178.9° | 60.0° |
| N13 | C12 | H7 | H8 | 118.8° | 120.0° |
| C12 | N13 | H9 | H10 | 120.0° | 124.0° |
| H1 | C11 | C12 | H7 | 60.2° | 180.0° |
| H1 | C11 | C12 | H8 | 179.4° | 60.0° |
| H2 | C11 | C12 | H7 | 58.5° | 60.0° |
| H2 | C11 | C12 | H8 | 60.6° | 180.0° |
| H3 | C02 | C03 | H4 | 0.8° | 0.0° |
| H5 | C05 | C06 | H6 | 0.1° | 0.1° |
| H7 | C12 | N13 | H9 | 59.6° | 64.0° |
| H7 | C12 | N13 | H10 | 179.6° | 60.0° |
| H8 | C12 | N13 | H9 | 59.6° | 176.1° |
| H8 | C12 | N13 | H10 | 60.4° | 60.0° |
