A1I3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C09 | doub | 1.21Å | 1.14Å | |
| C09 | C11 | sing | 1.51Å | 1.38Å | |
| C09 | N08 | sing | 1.34Å | 1.31Å | |
| C11 | C06 | sing | 1.51Å | 1.55Å | |
| N08 | C07 | sing | 1.39Å | 1.53Å | |
| C06 | C07 | doub | 1.39Å | 1.48Å | Aromatic |
| C06 | C05 | sing | 1.37Å | 1.38Å | Aromatic |
| C07 | C12 | sing | 1.40Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C04 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| O01 | H2 | sing | 0.97Å | 0.95Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| N08 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C09 | C11 | 125.9° | 126.4° |
| O10 | C09 | N08 | 115.7° | 126.4° |
| C11 | C09 | N08 | 118.4° | 107.1° |
| C09 | C11 | C06 | 105.4° | 104.0° |
| C09 | C11 | H5 | 110.5° | 110.5° |
| C09 | C11 | H6 | 110.5° | 110.5° |
| C09 | N08 | C07 | 104.9° | 112.4° |
| C09 | N08 | H4 | 127.6° | 123.7° |
| C11 | C06 | C07 | 103.1° | 106.3° |
| C11 | C06 | C05 | 138.6° | 132.7° |
| C06 | C11 | H5 | 110.5° | 110.9° |
| C06 | C11 | H6 | 110.5° | 110.2° |
| N08 | C07 | C06 | 108.3° | 110.2° |
| N08 | C07 | C12 | 129.3° | 130.6° |
| C07 | N08 | H4 | 127.6° | 123.9° |
| C07 | C06 | C05 | 118.4° | 121.0° |
| C06 | C07 | C12 | 122.4° | 119.1° |
| C06 | C05 | C04 | 117.8° | 119.8° |
| C06 | C05 | H3 | 121.1° | 120.1° |
| C07 | C12 | C13 | 118.8° | 120.3° |
| C07 | C12 | H7 | 120.6° | 119.8° |
| C05 | C04 | C13 | 120.9° | 119.5° |
| C05 | C04 | C02 | 130.7° | 120.2° |
| C04 | C05 | H3 | 121.1° | 120.1° |
| C12 | C13 | C04 | 121.6° | 120.2° |
| C12 | C13 | H1 | 119.2° | 119.9° |
| C13 | C12 | H7 | 120.6° | 119.9° |
| C13 | C04 | C02 | 108.4° | 120.3° |
| C04 | C13 | H1 | 119.2° | 119.9° |
| C04 | C02 | O03 | 124.1° | 120.0° |
| C04 | C02 | O01 | 117.9° | 119.9° |
| O03 | C02 | O01 | 117.9° | 120.0° |
| C02 | O01 | H2 | 109.5° | 117.0° |
| H5 | C11 | H6 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C09 | C11 | N08 | 179.6° | 179.6° |
| O10 | C09 | C11 | C06 | 179.8° | 180.0° |
| O10 | C09 | N08 | C07 | 179.5° | 179.8° |
| O10 | C09 | N08 | H4 | 0.6° | 0.2° |
| O10 | C09 | C11 | H5 | 60.4° | 61.0° |
| O10 | C09 | C11 | H6 | 60.9° | 61.8° |
| C09 | C11 | C06 | H5 | 119.3° | 118.8° |
| C09 | C11 | C06 | H6 | 119.4° | 118.4° |
| C11 | C09 | N08 | C07 | 0.9° | 0.3° |
| C09 | C11 | C06 | C07 | 0.0° | 0.4° |
| C09 | C11 | C06 | C05 | 179.4° | 179.9° |
| C11 | C09 | N08 | H4 | 179.1° | 179.7° |
| C09 | C11 | H5 | H6 | 121.9° | 122.7° |
| N08 | C09 | C11 | C06 | 0.6° | 0.4° |
| C09 | N08 | C07 | H4 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 0.8° | 0.0° |
| C09 | N08 | C07 | C12 | 179.4° | 179.7° |
| N08 | C09 | C11 | H5 | 120.0° | 118.6° |
| N08 | C09 | C11 | H6 | 118.7° | 118.6° |
| C11 | C06 | C07 | N08 | 0.5° | 0.3° |
| C11 | C06 | C07 | C05 | 179.5° | 179.7° |
| C11 | C06 | C07 | C12 | 179.8° | 180.0° |
| C11 | C06 | C05 | C04 | 179.8° | 179.6° |
| C11 | C06 | C05 | H3 | 0.2° | 0.3° |
| C06 | C11 | H5 | H6 | 121.9° | 122.6° |
| N08 | C07 | C06 | C12 | 179.8° | 179.7° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C12 | C13 | 178.8° | 179.9° |
| N08 | C07 | C12 | H7 | 1.2° | 0.4° |
| C07 | C06 | C05 | C04 | 0.9° | 0.0° |
| C06 | C07 | C12 | C13 | 0.9° | 0.5° |
| C07 | C06 | C05 | H3 | 179.1° | 180.0° |
| C06 | C07 | N08 | H4 | 179.2° | 180.0° |
| C07 | C06 | C11 | H5 | 119.4° | 118.3° |
| C07 | C06 | C11 | H6 | 119.3° | 118.9° |
| C06 | C07 | C12 | H7 | 179.1° | 180.0° |
| C05 | C06 | C07 | C12 | 0.2° | 0.3° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C13 | 0.5° | 0.0° |
| C06 | C05 | C04 | C02 | 179.3° | 180.0° |
| C05 | C06 | C11 | H5 | 60.0° | 61.3° |
| C05 | C06 | C11 | H6 | 61.3° | 61.5° |
| C07 | C12 | C13 | H7 | 180.0° | 179.5° |
| C07 | C12 | C13 | C04 | 1.4° | 0.5° |
| C07 | C12 | C13 | H1 | 178.6° | 179.7° |
| C12 | C07 | N08 | H4 | 0.6° | 0.4° |
| C05 | C04 | C13 | C12 | 0.7° | 0.2° |
| C05 | C04 | C13 | C02 | 179.1° | 179.9° |
| C05 | C04 | C02 | O03 | 35.6° | 0.0° |
| C05 | C04 | C02 | O01 | 149.3° | 180.0° |
| C05 | C04 | C13 | H1 | 179.3° | 180.0° |
| C12 | C13 | C04 | H1 | 180.0° | 179.8° |
| C12 | C13 | C04 | C02 | 178.3° | 179.7° |
| C13 | C04 | C02 | O03 | 143.4° | 179.9° |
| C13 | C04 | C02 | O01 | 31.7° | 0.1° |
| C13 | C04 | C05 | H3 | 179.6° | 180.0° |
| C04 | C13 | C12 | H7 | 178.6° | 180.0° |
| C04 | C02 | O03 | O01 | 175.1° | 180.0° |
| C02 | C04 | C13 | H1 | 1.7° | 0.1° |
| C04 | C02 | O01 | H2 | 175.4° | 180.0° |
| C02 | C04 | C05 | H3 | 0.7° | 0.1° |
| O03 | C02 | O01 | H2 | 0.0° | 0.1° |
| H1 | C13 | C12 | H7 | 1.4° | 0.2° |
