0JI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| N11 | N07 | sing | 1.40Å | 1.33Å | Aromatic |
| N11 | N10 | doub | 1.29Å | 1.32Å | Aromatic |
| C04 | N07 | sing | 1.40Å | 1.45Å | |
| N07 | C08 | sing | 1.35Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.34Å | Aromatic |
| C08 | C09 | doub | 1.37Å | 1.44Å | Aromatic |
| C08 | C15 | sing | 1.51Å | 1.53Å | |
| C09 | C12 | sing | 1.47Å | 1.52Å | |
| O14 | C12 | doub | 1.22Å | 1.27Å | |
| C12 | O13 | sing | 1.35Å | 1.28Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 120.4° | 120.2° |
| C01 | C06 | C05 | 118.2° | 120.1° |
| C06 | C01 | H4 | 119.8° | 119.9° |
| C01 | C06 | H8 | 120.9° | 120.0° |
| C01 | C02 | C03 | 121.3° | 120.1° |
| C02 | C01 | H4 | 119.8° | 119.9° |
| C01 | C02 | H5 | 119.4° | 120.0° |
| C06 | C05 | C04 | 121.1° | 119.9° |
| C06 | C05 | H7 | 119.4° | 120.0° |
| C05 | C06 | H8 | 120.9° | 119.9° |
| C02 | C03 | C04 | 118.3° | 119.9° |
| C03 | C02 | H5 | 119.3° | 119.9° |
| C02 | C03 | H6 | 120.8° | 120.0° |
| C05 | C04 | C03 | 120.6° | 119.9° |
| C05 | C04 | N07 | 116.4° | 120.1° |
| C04 | C05 | H7 | 119.4° | 120.0° |
| C03 | C04 | N07 | 122.9° | 120.0° |
| C04 | C03 | H6 | 120.9° | 120.1° |
| N07 | N11 | N10 | 109.2° | 108.4° |
| N11 | N07 | C04 | 122.8° | 126.6° |
| N11 | N07 | C08 | 109.9° | 106.8° |
| N11 | N10 | C09 | 109.6° | 109.6° |
| C04 | N07 | C08 | 127.2° | 126.6° |
| N07 | C08 | C09 | 105.1° | 106.8° |
| N07 | C08 | C15 | 127.5° | 126.6° |
| N10 | C09 | C08 | 106.2° | 108.4° |
| N10 | C09 | C12 | 124.0° | 125.8° |
| C09 | C08 | C15 | 127.3° | 126.6° |
| C08 | C09 | C12 | 129.8° | 125.8° |
| C08 | C15 | H1 | 109.5° | 109.5° |
| C08 | C15 | H2 | 109.5° | 109.5° |
| C08 | C15 | H3 | 109.5° | 109.4° |
| C09 | C12 | O14 | 115.2° | 119.9° |
| C09 | C12 | O13 | 122.7° | 120.0° |
| O14 | C12 | O13 | 122.0° | 120.0° |
| C12 | O13 | H9 | 109.5° | 117.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H4 | 180.0° | 179.6° |
| C01 | C06 | C05 | H8 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C06 | C05 | C04 | 0.0° | 0.1° |
| C06 | C01 | C02 | H5 | 179.8° | 180.0° |
| C01 | C06 | C05 | H7 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.8° | 0.1° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 1.2° | 0.0° |
| C01 | C02 | C03 | H6 | 178.8° | 179.9° |
| C02 | C01 | C06 | H8 | 179.2° | 180.0° |
| C06 | C05 | C04 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.5° | 0.0° |
| C06 | C05 | C04 | N07 | 178.1° | 180.0° |
| C05 | C06 | C01 | H4 | 179.2° | 179.7° |
| C02 | C03 | C04 | C05 | 2.0° | 0.0° |
| C02 | C03 | C04 | H6 | 180.0° | 179.9° |
| C02 | C03 | C04 | N07 | 178.4° | 180.0° |
| C03 | C02 | C01 | H4 | 179.8° | 179.7° |
| C05 | C04 | C03 | N07 | 176.4° | 179.9° |
| C05 | C04 | N07 | N11 | 102.1° | 41.9° |
| C05 | C04 | N07 | C08 | 74.0° | 138.0° |
| C05 | C04 | C03 | H6 | 178.0° | 179.9° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C03 | C04 | N07 | N11 | 74.4° | 138.1° |
| C03 | C04 | N07 | C08 | 109.5° | 42.0° |
| C04 | C03 | C02 | H5 | 178.8° | 179.9° |
| C03 | C04 | C05 | H7 | 178.5° | 180.0° |
| N11 | N07 | C04 | C08 | 176.1° | 179.9° |
| N07 | N11 | N10 | C09 | 0.0° | 0.5° |
| N11 | N07 | C08 | C09 | 0.9° | 0.0° |
| N11 | N07 | C08 | C15 | 179.6° | 179.7° |
| N10 | N11 | N07 | C04 | 177.3° | 179.8° |
| N10 | N11 | N07 | C08 | 0.6° | 0.3° |
| N11 | N10 | C09 | C08 | 0.5° | 0.5° |
| N11 | N10 | C09 | C12 | 179.3° | 179.6° |
| C04 | N07 | C08 | C09 | 177.4° | 179.9° |
| C04 | N07 | C08 | C15 | 3.1° | 0.2° |
| N07 | C04 | C03 | H6 | 1.5° | 0.0° |
| N07 | C04 | C05 | H7 | 1.9° | 0.1° |
| N07 | C08 | C09 | N10 | 0.8° | 0.3° |
| N07 | C08 | C09 | C15 | 179.5° | 179.8° |
| N07 | C08 | C09 | C12 | 179.6° | 179.8° |
| N07 | C08 | C15 | H1 | 89.7° | 95.6° |
| N07 | C08 | C15 | H2 | 150.3° | 24.4° |
| N07 | C08 | C15 | H3 | 30.3° | 144.4° |
| N10 | C09 | C08 | C12 | 178.7° | 180.0° |
| N10 | C09 | C08 | C15 | 179.6° | 180.0° |
| N10 | C09 | C12 | O14 | 18.3° | 180.0° |
| N10 | C09 | C12 | O13 | 162.2° | 0.1° |
| C08 | C09 | C12 | O14 | 160.2° | 0.1° |
| C08 | C09 | C12 | O13 | 19.2° | 180.0° |
| C09 | C08 | C15 | H1 | 89.7° | 84.7° |
| C09 | C08 | C15 | H2 | 30.3° | 155.3° |
| C09 | C08 | C15 | H3 | 150.3° | 35.4° |
| C15 | C08 | C09 | C12 | 0.9° | 0.0° |
| C08 | C15 | H1 | H2 | 120.0° | 120.0° |
| C08 | C15 | H1 | H3 | 120.0° | 120.0° |
| C08 | C15 | H2 | H3 | 120.0° | 119.9° |
| C09 | C12 | O14 | O13 | 179.5° | 179.9° |
| C09 | C12 | O13 | H9 | 179.4° | 180.0° |
| O14 | C12 | O13 | H9 | 0.0° | 0.1° |
| H1 | C15 | H2 | H3 | 120.0° | 120.1° |
| H4 | C01 | C02 | H5 | 0.2° | 0.5° |
| H4 | C01 | C06 | H8 | 0.8° | 0.4° |
| H5 | C02 | C03 | H6 | 1.2° | 0.0° |
| H7 | C05 | C06 | H8 | 0.0° | 0.0° |
