1XN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.28Å | |
| C2 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.48Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.40Å | 1.29Å | |
| C8 | C7 | doub | 1.36Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C11 | 128.0° | 125.7° |
| N1 | C2 | N3 | 124.4° | 125.8° |
| C2 | N1 | H1 | 109.5° | 120.0° |
| C2 | N1 | H2 | 109.5° | 120.0° |
| C11 | C2 | N3 | 107.7° | 108.5° |
| C2 | C11 | C10 | 131.1° | 135.2° |
| C2 | C11 | C6 | 107.1° | 106.1° |
| C2 | N3 | C4 | 110.7° | 110.7° |
| C2 | N3 | H3 | 124.6° | 124.6° |
| C11 | C10 | C9 | 116.4° | 119.5° |
| C10 | C11 | C6 | 121.8° | 118.6° |
| C11 | C10 | H9 | 121.8° | 120.3° |
| C10 | C9 | C8 | 122.1° | 121.9° |
| C10 | C9 | H8 | 119.0° | 119.1° |
| C9 | C10 | H9 | 121.8° | 120.2° |
| C11 | C6 | C4 | 107.2° | 106.1° |
| C11 | C6 | C7 | 121.6° | 118.6° |
| N3 | C4 | C6 | 107.4° | 108.6° |
| N3 | C4 | N5 | 125.2° | 125.7° |
| C4 | N3 | H3 | 124.7° | 124.6° |
| C9 | C8 | C7 | 121.7° | 121.9° |
| C9 | C8 | H7 | 119.2° | 119.0° |
| C8 | C9 | H8 | 118.9° | 119.0° |
| C4 | C6 | C7 | 131.3° | 135.3° |
| C6 | C4 | N5 | 127.4° | 125.7° |
| C6 | C7 | C8 | 116.4° | 119.5° |
| C6 | C7 | H6 | 121.8° | 120.2° |
| C4 | N5 | H4 | 109.5° | 120.0° |
| C4 | N5 | H5 | 109.5° | 120.0° |
| C8 | C7 | H6 | 121.8° | 120.2° |
| C7 | C8 | H7 | 119.1° | 119.1° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H4 | N5 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C11 | N3 | 179.8° | 179.7° |
| N1 | C2 | C11 | C10 | 0.2° | 0.8° |
| N1 | C2 | C11 | C6 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C2 | N3 | H3 | 0.1° | 0.1° |
| C2 | C11 | C10 | C6 | 179.9° | 179.0° |
| C2 | C11 | C10 | C9 | 179.9° | 179.6° |
| C11 | C2 | N3 | C4 | 0.1° | 0.3° |
| C2 | C11 | C6 | C4 | 0.0° | 0.4° |
| C2 | C11 | C6 | C7 | 179.9° | 179.8° |
| C11 | C2 | N1 | H1 | 180.0° | 0.0° |
| C11 | C2 | N1 | H2 | 60.0° | 179.7° |
| C11 | C2 | N3 | H3 | 179.9° | 179.8° |
| C2 | C11 | C10 | H9 | 0.1° | 0.0° |
| N3 | C2 | C11 | C10 | 180.0° | 179.5° |
| N3 | C2 | C11 | C6 | 0.1° | 0.4° |
| C2 | N3 | C4 | H3 | 180.0° | 179.8° |
| C2 | N3 | C4 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | N5 | 179.6° | 180.0° |
| N3 | C2 | N1 | H1 | 0.2° | 179.6° |
| N3 | C2 | N1 | H2 | 120.2° | 0.1° |
| C11 | C10 | C9 | H9 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 0.2° | 0.3° |
| C10 | C11 | C6 | C4 | 179.9° | 179.7° |
| C10 | C11 | C6 | C7 | 0.2° | 0.6° |
| C11 | C10 | C9 | H8 | 179.8° | 179.7° |
| C9 | C10 | C11 | C6 | 0.1° | 0.6° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | H7 | 179.6° | 180.0° |
| C11 | C6 | C4 | N3 | 0.1° | 0.2° |
| C11 | C6 | C4 | C7 | 179.9° | 179.7° |
| C11 | C6 | C4 | N5 | 179.5° | 179.7° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | C7 | H6 | 179.8° | 179.8° |
| C6 | C11 | C10 | H9 | 179.8° | 179.0° |
| N3 | C4 | C6 | N5 | 179.5° | 179.9° |
| N3 | C4 | C6 | C7 | 179.8° | 179.9° |
| N3 | C4 | N5 | H4 | 180.0° | 0.0° |
| N3 | C4 | N5 | H5 | 60.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 179.7° | 179.9° |
| C8 | C9 | C10 | H9 | 179.8° | 179.3° |
| C4 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C4 | N3 | H3 | 179.9° | 179.9° |
| C6 | C4 | N5 | H4 | 0.6° | 179.9° |
| C6 | C4 | N5 | H5 | 120.6° | 0.1° |
| C4 | C6 | C7 | H6 | 0.1° | 0.1° |
| C7 | C6 | C4 | N5 | 0.4° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| N5 | C4 | N3 | H3 | 0.4° | 0.2° |
| C4 | N5 | H4 | H5 | 120.0° | 180.0° |
| C7 | C8 | C9 | H8 | 179.7° | 180.0° |
| H6 | C7 | C8 | H7 | 0.3° | 0.1° |
| H7 | C8 | C9 | H8 | 0.3° | 0.0° |
| H8 | C9 | C10 | H9 | 0.2° | 0.7° |
