YXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| N04 | C03 | sing | 1.36Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N11 | sing | 1.36Å | 1.36Å | Aromatic |
| N01 | C02 | sing | 1.47Å | 1.45Å | |
| C03 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H2 | sing | 1.01Å | 1.00Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| N04 | H6 | sing | 0.97Å | 1.00Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 120.8° | 120.4° |
| C07 | C06 | C05 | 119.1° | 119.7° |
| C07 | C06 | H7 | 120.4° | 120.1° |
| C06 | C07 | H8 | 119.6° | 119.8° |
| C07 | C08 | C09 | 120.2° | 120.7° |
| C08 | C07 | H8 | 119.6° | 119.8° |
| C07 | C08 | H9 | 119.9° | 119.7° |
| C06 | C05 | N04 | 132.6° | 134.2° |
| C06 | C05 | C10 | 120.0° | 119.8° |
| C05 | C06 | H7 | 120.4° | 120.1° |
| C08 | C09 | C10 | 119.5° | 119.9° |
| C09 | C08 | H9 | 119.9° | 119.6° |
| C08 | C09 | H10 | 120.2° | 120.1° |
| N04 | C05 | C10 | 107.4° | 106.0° |
| C05 | N04 | C03 | 107.9° | 107.3° |
| C05 | N04 | H6 | 126.0° | 126.4° |
| C05 | C10 | C09 | 120.3° | 119.5° |
| C05 | C10 | N11 | 106.5° | 107.0° |
| N04 | C03 | N11 | 109.4° | 110.1° |
| N04 | C03 | C02 | 125.5° | 124.9° |
| C03 | N04 | H6 | 126.1° | 126.3° |
| C09 | C10 | N11 | 133.2° | 133.6° |
| C10 | C09 | H10 | 120.3° | 120.1° |
| C10 | N11 | C03 | 108.9° | 109.6° |
| N01 | C02 | C03 | 111.8° | 109.5° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H2 | 109.4° | 111.0° |
| N01 | C02 | H4 | 108.9° | 109.4° |
| N01 | C02 | H5 | 108.9° | 109.4° |
| N11 | C03 | C02 | 125.1° | 125.0° |
| C03 | C02 | H4 | 108.9° | 109.5° |
| C03 | C02 | H5 | 108.9° | 109.5° |
| H1 | N01 | H2 | 109.5° | 111.0° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H8 | 180.0° | 179.9° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 1.9° | 0.2° |
| C07 | C06 | C05 | N04 | 179.5° | 180.0° |
| C07 | C06 | C05 | C10 | 0.9° | 0.0° |
| C06 | C07 | C08 | H9 | 178.1° | 180.0° |
| C08 | C07 | C06 | C05 | 0.8° | 0.0° |
| C07 | C08 | C09 | H9 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 3.1° | 0.4° |
| C08 | C07 | C06 | H7 | 179.2° | 179.9° |
| C07 | C08 | C09 | H10 | 176.8° | 179.9° |
| C06 | C05 | N04 | C10 | 179.6° | 180.0° |
| C06 | C05 | N04 | C03 | 179.4° | 180.0° |
| C06 | C05 | C10 | C09 | 2.1° | 0.2° |
| C06 | C05 | C10 | N11 | 179.9° | 180.0° |
| C06 | C05 | N04 | H6 | 0.6° | 0.2° |
| C05 | C06 | C07 | H8 | 179.3° | 179.9° |
| C08 | C09 | C10 | C05 | 3.2° | 0.4° |
| C08 | C09 | C10 | H10 | 180.0° | 179.5° |
| C08 | C09 | C10 | N11 | 179.6° | 179.8° |
| C09 | C08 | C07 | H8 | 178.1° | 179.7° |
| C05 | N04 | C03 | H6 | 180.0° | 179.9° |
| N04 | C05 | C10 | C09 | 178.2° | 179.8° |
| N04 | C05 | C10 | N11 | 0.4° | 0.0° |
| C05 | N04 | C03 | N11 | 0.7° | 0.0° |
| C05 | N04 | C03 | C02 | 179.1° | 180.0° |
| N04 | C05 | C06 | H7 | 0.5° | 0.1° |
| C10 | C05 | N04 | C03 | 0.2° | 0.0° |
| C05 | C10 | C09 | N11 | 177.1° | 179.7° |
| C05 | C10 | N11 | C03 | 0.8° | 0.0° |
| C10 | C05 | N04 | H6 | 179.8° | 179.9° |
| C10 | C05 | C06 | H7 | 179.1° | 179.9° |
| C05 | C10 | C09 | H10 | 176.7° | 179.9° |
| N04 | C03 | N11 | C10 | 1.0° | 0.0° |
| N04 | C03 | C02 | N01 | 6.8° | 95.0° |
| N04 | C03 | N11 | C02 | 179.9° | 180.0° |
| N04 | C03 | C02 | H4 | 113.6° | 25.0° |
| N04 | C03 | C02 | H5 | 127.1° | 145.1° |
| C09 | C10 | N11 | C03 | 178.3° | 179.8° |
| C10 | C09 | C08 | H9 | 176.9° | 179.8° |
| C10 | N11 | C03 | C02 | 178.9° | 180.0° |
| N11 | C10 | C09 | H10 | 0.4° | 0.3° |
| N01 | C02 | C03 | N11 | 173.4° | 85.0° |
| N01 | C02 | C03 | H4 | 120.3° | 120.0° |
| N01 | C02 | C03 | H5 | 120.3° | 119.9° |
| C02 | N01 | H1 | H2 | 120.0° | 124.0° |
| N01 | C02 | H4 | H5 | 118.9° | 120.0° |
| N11 | C03 | C02 | H4 | 66.3° | 155.1° |
| N11 | C03 | C02 | H5 | 53.0° | 35.0° |
| N11 | C03 | N04 | H6 | 179.3° | 179.9° |
| C03 | C02 | N01 | H1 | 180.0° | 180.0° |
| C03 | C02 | N01 | H2 | 60.0° | 56.0° |
| C03 | C02 | H4 | H5 | 119.0° | 120.0° |
| C02 | C03 | N04 | H6 | 0.9° | 0.1° |
| H1 | N01 | C02 | H4 | 59.7° | 60.0° |
| H1 | N01 | C02 | H5 | 59.6° | 60.0° |
| H2 | N01 | C02 | H4 | 60.3° | 64.0° |
| H2 | N01 | C02 | H5 | 179.6° | 176.0° |
| H7 | C06 | C07 | H8 | 0.7° | 0.0° |
| H8 | C07 | C08 | H9 | 1.9° | 0.1° |
| H9 | C08 | C09 | H10 | 3.2° | 0.2° |
