JYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C13 | sing | 1.38Å | 1.38Å | |
| C13 | N12 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C05 | sing | 1.41Å | 1.46Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| N04 | C05 | sing | 1.35Å | 1.43Å | Aromatic |
| N04 | C03 | doub | 1.31Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.44Å | Aromatic |
| C11 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.43Å | 1.41Å | |
| C03 | N07 | sing | 1.37Å | 1.43Å | Aromatic |
| C06 | N10 | sing | 1.33Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.37Å | 1.40Å | Aromatic |
| C02 | C01 | trip | 1.17Å | 1.24Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| N07 | C08 | sing | 1.46Å | 1.48Å | |
| C01 | H1 | sing | 1.05Å | 1.06Å | |
| C08 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | N12 | 117.6° | 120.7° |
| N14 | C13 | C05 | 121.8° | 120.8° |
| C13 | N14 | H8 | 109.5° | 120.0° |
| C13 | N14 | H9 | 109.5° | 120.0° |
| N12 | C13 | C05 | 120.6° | 118.5° |
| C13 | N12 | C11 | 117.5° | 121.2° |
| C13 | C05 | N04 | 134.9° | 134.4° |
| C13 | C05 | C06 | 115.8° | 118.2° |
| N12 | C11 | N10 | 128.1° | 122.5° |
| N12 | C11 | H7 | 116.0° | 118.7° |
| C05 | N04 | C03 | 108.9° | 109.4° |
| N04 | C05 | C06 | 109.2° | 107.4° |
| N04 | C03 | C02 | 130.2° | 125.2° |
| N04 | C03 | N07 | 106.4° | 109.6° |
| C05 | C06 | N10 | 123.3° | 119.0° |
| C05 | C06 | N07 | 103.4° | 106.2° |
| C11 | N10 | C06 | 114.6° | 120.7° |
| N10 | C11 | H7 | 115.9° | 118.8° |
| C02 | C03 | N07 | 123.5° | 125.2° |
| C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | N07 | C06 | 112.1° | 107.3° |
| C03 | N07 | C08 | 118.3° | 126.4° |
| N10 | C06 | N07 | 133.3° | 134.7° |
| C06 | N07 | C08 | 129.6° | 126.3° |
| C02 | C01 | H1 | 180.0° | 179.9° |
| C09 | C08 | N07 | 116.7° | 109.5° |
| C09 | C08 | H2 | 107.7° | 109.4° |
| C09 | C08 | H3 | 107.6° | 109.4° |
| C08 | C09 | H4 | 109.5° | 109.4° |
| C08 | C09 | H5 | 109.5° | 109.5° |
| C08 | C09 | H6 | 109.4° | 109.4° |
| N07 | C08 | H2 | 107.6° | 109.5° |
| N07 | C08 | H3 | 107.7° | 109.5° |
| H2 | C08 | H3 | 109.5° | 109.5° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H4 | C09 | H6 | 109.5° | 109.5° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H8 | N14 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | N12 | C05 | 179.9° | 180.0° |
| N14 | C13 | N12 | C11 | 179.9° | 180.0° |
| N14 | C13 | C05 | N04 | 0.2° | 0.0° |
| N14 | C13 | C05 | C06 | 179.9° | 180.0° |
| C13 | N14 | H8 | H9 | 120.0° | 179.9° |
| N12 | C13 | C05 | N04 | 179.8° | 180.0° |
| N12 | C13 | C05 | C06 | 0.1° | 0.0° |
| C13 | N12 | C11 | N10 | 0.2° | 0.1° |
| C13 | N12 | C11 | H7 | 179.8° | 180.0° |
| N12 | C13 | N14 | H8 | 0.0° | 0.1° |
| N12 | C13 | N14 | H9 | 120.0° | 180.0° |
| C05 | C13 | N12 | C11 | 0.2° | 0.0° |
| C13 | C05 | N04 | C06 | 179.9° | 180.0° |
| C13 | C05 | N04 | C03 | 179.8° | 180.0° |
| C13 | C05 | C06 | N10 | 0.1° | 0.0° |
| C13 | C05 | C06 | N07 | 179.9° | 180.0° |
| C05 | C13 | N14 | H8 | 179.9° | 179.9° |
| C05 | C13 | N14 | H9 | 60.1° | 0.0° |
| N12 | C11 | N10 | H7 | 180.0° | 180.0° |
| N12 | C11 | N10 | C06 | 0.2° | 0.0° |
| C05 | N04 | C03 | C02 | 180.0° | 180.0° |
| C05 | N04 | C03 | N07 | 0.3° | 0.0° |
| N04 | C05 | C06 | N10 | 179.8° | 180.0° |
| N04 | C05 | C06 | N07 | 0.2° | 0.0° |
| C03 | N04 | C05 | C06 | 0.3° | 0.0° |
| N04 | C03 | C02 | N07 | 179.7° | 180.0° |
| N04 | C03 | N07 | C06 | 0.2° | 0.0° |
| N04 | C03 | C02 | C01 | 11.7° | 160.5° |
| N04 | C03 | N07 | C08 | 179.8° | 179.9° |
| C05 | C06 | N10 | C11 | 0.1° | 0.0° |
| C05 | C06 | N07 | C03 | 0.0° | 0.0° |
| C05 | C06 | N10 | N07 | 180.0° | 180.0° |
| C05 | C06 | N07 | C08 | 180.0° | 179.9° |
| C11 | N10 | C06 | N07 | 179.9° | 180.0° |
| C02 | C03 | N07 | C06 | 179.9° | 180.0° |
| C02 | C03 | N07 | C08 | 0.1° | 0.1° |
| C03 | C02 | C01 | H1 | 42.1° | 115.2° |
| C03 | N07 | C06 | N10 | 180.0° | 180.0° |
| C03 | N07 | C06 | C08 | 180.0° | 179.9° |
| N07 | C03 | C02 | C01 | 168.6° | 19.5° |
| C03 | N07 | C08 | C09 | 89.4° | 90.0° |
| C03 | N07 | C08 | H2 | 31.6° | 29.9° |
| C03 | N07 | C08 | H3 | 149.5° | 150.0° |
| N10 | C06 | N07 | C08 | 0.0° | 0.1° |
| C06 | N10 | C11 | H7 | 179.8° | 180.0° |
| C06 | N07 | C08 | C09 | 90.6° | 90.1° |
| C06 | N07 | C08 | H2 | 148.3° | 149.9° |
| C06 | N07 | C08 | H3 | 30.4° | 29.9° |
| C09 | C08 | N07 | H2 | 121.1° | 120.0° |
| C09 | C08 | N07 | H3 | 121.0° | 120.0° |
| C09 | C08 | H2 | H3 | 116.7° | 119.9° |
| C08 | C09 | H4 | H5 | 120.0° | 120.0° |
| C08 | C09 | H4 | H6 | 120.0° | 120.0° |
| C08 | C09 | H5 | H6 | 120.0° | 120.0° |
| N07 | C08 | H2 | H3 | 116.7° | 120.1° |
| N07 | C08 | C09 | H4 | 180.0° | 180.0° |
| N07 | C08 | C09 | H5 | 60.0° | 60.0° |
| N07 | C08 | C09 | H6 | 60.0° | 60.0° |
| H2 | C08 | C09 | H4 | 59.0° | 60.0° |
| H2 | C08 | C09 | H5 | 61.0° | 60.0° |
| H2 | C08 | C09 | H6 | 179.0° | 180.0° |
| H3 | C08 | C09 | H4 | 59.0° | 60.0° |
| H3 | C08 | C09 | H5 | 179.0° | 180.0° |
| H3 | C08 | C09 | H6 | 61.1° | 60.0° |
| H4 | C09 | H5 | H6 | 120.0° | 120.0° |
