JAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.40Å | 1.42Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C09 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | S08 | sing | 1.76Å | 1.74Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.38Å | Aromatic |
| S08 | C07 | sing | 1.76Å | 1.73Å | Aromatic |
| N06 | C07 | doub | 1.28Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| N01 | H3 | sing | 0.97Å | 1.00Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 119.8° | 120.1° |
| N01 | C02 | C10 | 120.4° | 120.1° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| C02 | N01 | H3 | 109.4° | 120.0° |
| C03 | C02 | C10 | 119.8° | 119.8° |
| C02 | C03 | C04 | 120.3° | 120.7° |
| C02 | C03 | H4 | 119.8° | 119.6° |
| C02 | C10 | C09 | 119.9° | 120.0° |
| C02 | C10 | H1 | 120.0° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.6° |
| C04 | C03 | H4 | 119.8° | 119.7° |
| C03 | C04 | H5 | 120.0° | 119.6° |
| C10 | C09 | C05 | 120.4° | 120.4° |
| C10 | C09 | S08 | 134.5° | 131.3° |
| C09 | C10 | H1 | 120.1° | 120.0° |
| C04 | C05 | C09 | 119.7° | 118.5° |
| C04 | C05 | N06 | 123.6° | 128.8° |
| C05 | C04 | H5 | 120.1° | 119.7° |
| C05 | C09 | S08 | 105.1° | 108.3° |
| C09 | C05 | N06 | 116.7° | 112.7° |
| C09 | S08 | C07 | 95.2° | 90.4° |
| C05 | N06 | C07 | 115.2° | 118.1° |
| S08 | C07 | N06 | 107.7° | 110.4° |
| S08 | C07 | H6 | 126.1° | 124.8° |
| N06 | C07 | H6 | 126.2° | 124.8° |
| H2 | N01 | H3 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C10 | 179.9° | 180.0° |
| N01 | C02 | C03 | C04 | 179.9° | 180.0° |
| N01 | C02 | C10 | C09 | 179.9° | 180.0° |
| N01 | C02 | C10 | H1 | 0.2° | 0.2° |
| C02 | N01 | H2 | H3 | 120.0° | 179.9° |
| N01 | C02 | C03 | H4 | 0.1° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C02 | C10 | C09 | 0.0° | 0.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C10 | H1 | 179.9° | 179.8° |
| C03 | C02 | N01 | H2 | 180.0° | 0.0° |
| C03 | C02 | N01 | H3 | 60.0° | 179.9° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C10 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C10 | C09 | H1 | 180.0° | 179.7° |
| C02 | C10 | C09 | C05 | 0.0° | 0.1° |
| C02 | C10 | C09 | S08 | 179.8° | 179.9° |
| C10 | C02 | N01 | H2 | 0.1° | 180.0° |
| C10 | C02 | N01 | H3 | 119.9° | 0.1° |
| C10 | C02 | C03 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C09 | 0.1° | 0.0° |
| C03 | C04 | C05 | N06 | 179.8° | 180.0° |
| C10 | C09 | C05 | C04 | 0.0° | 0.1° |
| C10 | C09 | C05 | S08 | 179.9° | 179.9° |
| C10 | C09 | C05 | N06 | 179.9° | 179.9° |
| C10 | C09 | S08 | C07 | 179.9° | 179.9° |
| C04 | C05 | C09 | N06 | 179.9° | 180.0° |
| C04 | C05 | C09 | S08 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 180.0° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C09 | S08 | C07 | 0.0° | 0.1° |
| C09 | C05 | N06 | C07 | 0.1° | 0.0° |
| C05 | C09 | C10 | H1 | 180.0° | 179.8° |
| C09 | C05 | C04 | H5 | 179.9° | 180.0° |
| S08 | C09 | C05 | N06 | 0.0° | 0.1° |
| C09 | S08 | C07 | N06 | 0.1° | 0.0° |
| S08 | C09 | C10 | H1 | 0.2° | 0.3° |
| C09 | S08 | C07 | H6 | 179.9° | 180.0° |
| C05 | N06 | C07 | S08 | 0.1° | 0.0° |
| N06 | C05 | C04 | H5 | 0.2° | 0.0° |
| C05 | N06 | C07 | H6 | 179.9° | 179.9° |
| S08 | C07 | N06 | H6 | 180.0° | 179.9° |
| H4 | C03 | C04 | H5 | 0.1° | 0.0° |
