L99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C5 | sing | 1.40Å | 1.36Å | |
| N2 | C4 | sing | 1.39Å | 1.35Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C | N1 | sing | 1.35Å | 1.33Å | |
| N1 | N | sing | 1.37Å | 1.41Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C5 | C4 | 120.0° | 120.0° |
| N3 | C5 | C6 | 119.9° | 120.0° |
| C5 | N3 | H5 | 109.5° | 120.0° |
| C5 | N3 | H6 | 109.5° | 120.0° |
| N2 | C4 | C5 | 120.0° | 119.9° |
| N2 | C4 | C3 | 120.0° | 119.9° |
| C4 | N2 | H7 | 109.5° | 120.0° |
| C4 | N2 | H8 | 109.5° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | C3 | 120.0° | 120.1° |
| C5 | C6 | C1 | 120.1° | 119.9° |
| C5 | C6 | H4 | 119.9° | 120.1° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C4 | C3 | H9 | 120.0° | 120.0° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C6 | C1 | C | 119.6° | 120.0° |
| C1 | C6 | H4 | 120.0° | 120.1° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C2 | C3 | H9 | 120.0° | 119.9° |
| C3 | C2 | H10 | 120.0° | 119.9° |
| C2 | C1 | C | 120.6° | 120.1° |
| C1 | C2 | H10 | 120.0° | 120.0° |
| C1 | C | O | 120.5° | 120.0° |
| C1 | C | N1 | 116.5° | 120.0° |
| O | C | N1 | 123.0° | 120.0° |
| C | N1 | N | 121.0° | 120.0° |
| C | N1 | H1 | 119.5° | 120.0° |
| N | N1 | H1 | 119.5° | 120.0° |
| N1 | N | H2 | 109.5° | 111.0° |
| N1 | N | H3 | 109.5° | 111.0° |
| H2 | N | H3 | 109.5° | 111.0° |
| H5 | N3 | H6 | 109.4° | 120.0° |
| H7 | N2 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C5 | C4 | N2 | 0.0° | 0.1° |
| N3 | C5 | C4 | C6 | 179.9° | 179.9° |
| N3 | C5 | C4 | C3 | 180.0° | 180.0° |
| N3 | C5 | C6 | C1 | 180.0° | 180.0° |
| N3 | C5 | C6 | H4 | 0.0° | 0.1° |
| C5 | N3 | H5 | H6 | 120.0° | 180.0° |
| N2 | C4 | C5 | C3 | 179.9° | 180.0° |
| N2 | C4 | C5 | C6 | 180.0° | 180.0° |
| N2 | C4 | C3 | C2 | 180.0° | 179.9° |
| C4 | N2 | H7 | H8 | 120.0° | 179.9° |
| N2 | C4 | C3 | H9 | 0.0° | 0.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | N3 | H5 | 180.0° | 0.0° |
| C4 | C5 | N3 | H6 | 60.0° | 179.9° |
| C5 | C4 | N2 | H7 | 180.0° | 0.1° |
| C5 | C4 | N2 | H8 | 60.0° | 180.0° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | C | 180.0° | 179.8° |
| C6 | C5 | N3 | H5 | 0.1° | 179.9° |
| C6 | C5 | N3 | H6 | 120.1° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | N2 | H7 | 0.0° | 179.9° |
| C3 | C4 | N2 | H8 | 120.1° | 0.1° |
| C4 | C3 | C2 | H10 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C6 | C1 | C2 | C | 180.0° | 179.8° |
| C6 | C1 | C | O | 26.0° | 0.3° |
| C6 | C1 | C | N1 | 154.1° | 180.0° |
| C6 | C1 | C2 | H10 | 180.0° | 179.7° |
| C3 | C2 | C1 | H10 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 180.0° | 179.7° |
| C2 | C1 | C | O | 154.0° | 180.0° |
| C2 | C1 | C | N1 | 26.0° | 0.2° |
| C2 | C1 | C6 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C | O | N1 | 180.0° | 179.7° |
| C1 | C | N1 | N | 27.8° | 179.8° |
| C1 | C | N1 | H1 | 152.2° | 0.3° |
| C | C1 | C6 | H4 | 0.0° | 0.3° |
| C | C1 | C2 | H10 | 0.0° | 0.0° |
| O | C | N1 | N | 152.2° | 0.0° |
| O | C | N1 | H1 | 27.8° | 180.0° |
| C | N1 | N | H1 | 180.0° | 179.9° |
| C | N1 | N | H2 | 180.0° | 180.0° |
| C | N1 | N | H3 | 60.0° | 56.0° |
| N1 | N | H2 | H3 | 120.0° | 123.9° |
| H1 | N1 | N | H2 | 0.0° | 0.0° |
| H1 | N1 | N | H3 | 120.0° | 123.9° |
| H9 | C3 | C2 | H10 | 0.0° | 0.3° |
