9LO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2A | C2 | sing | 1.37Å | 1.34Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | |
| N1 | C6 | sing | 1.34Å | 1.35Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O4A | doub | 1.22Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | |
| N5A | C5 | sing | 1.41Å | 1.34Å | |
| N5A | CAW | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | |
| C6 | N7 | sing | 1.38Å | 1.33Å | |
| O8A | CAW | doub | 1.22Å | 1.24Å | |
| N9 | C1B | sing | 1.39Å | 1.34Å | |
| N9 | CAW | sing | 1.35Å | 1.34Å | |
| C1B | C2B | sing | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | doub | 1.39Å | 1.40Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.39Å | Aromatic |
| C3B | C4B | sing | 1.40Å | 1.39Å | Aromatic |
| C4B | C5B | doub | 1.40Å | 1.39Å | Aromatic |
| C4B | C7B | sing | 1.47Å | 1.54Å | |
| C5B | C6B | sing | 1.38Å | 1.39Å | Aromatic |
| C7B | O7B | doub | 1.22Å | 1.23Å | |
| N2A | H2A1 | sing | 0.97Å | 1.00Å | |
| N2A | H2A2 | sing | 0.97Å | 1.00Å | |
| N7 | H71N | sing | 0.97Å | 1.00Å | |
| N7 | H72N | sing | 0.97Å | 1.00Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C6B | H6B | sing | 1.08Å | 1.08Å | |
| C3B | H3B | sing | 1.08Å | 1.08Å | |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| N5A | H5A | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C7B | OXT | sing | 1.35Å | 67.48Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2A | C2 | N1 | 120.6° | 119.3° |
| N2A | C2 | N3 | 119.0° | 119.2° |
| C2 | N2A | H2A1 | 120.0° | 120.0° |
| C2 | N2A | H2A2 | 120.0° | 120.1° |
| C2 | N1 | C6 | 121.6° | 121.2° |
| N1 | C2 | N3 | 120.4° | 121.5° |
| N1 | C6 | C5 | 118.9° | 119.7° |
| N1 | C6 | N7 | 120.7° | 120.1° |
| C2 | N3 | C4 | 120.4° | 120.2° |
| C2 | N3 | HN3 | 119.8° | 120.0° |
| N3 | C4 | O4A | 119.2° | 120.6° |
| N3 | C4 | C5 | 120.2° | 118.8° |
| C4 | N3 | HN3 | 119.8° | 119.8° |
| O4A | C4 | C5 | 120.7° | 120.6° |
| C4 | C5 | N5A | 118.0° | 120.7° |
| C4 | C5 | C6 | 118.5° | 118.7° |
| C5 | N5A | CAW | 123.6° | 120.0° |
| N5A | C5 | C6 | 123.5° | 120.6° |
| C5 | N5A | H5A | 118.2° | 120.0° |
| N5A | CAW | O8A | 123.4° | 120.0° |
| N5A | CAW | N9 | 113.4° | 120.0° |
| CAW | N5A | H5A | 118.2° | 120.0° |
| C5 | C6 | N7 | 120.4° | 120.2° |
| C6 | N7 | H71N | 109.5° | 120.0° |
| C6 | N7 | H72N | 109.5° | 120.0° |
| O8A | CAW | N9 | 123.1° | 120.0° |
| C1B | N9 | CAW | 127.6° | 120.0° |
| N9 | C1B | C2B | 118.9° | 119.9° |
| N9 | C1B | C6B | 121.8° | 119.9° |
| C1B | N9 | H9 | 116.2° | 120.0° |
| CAW | N9 | H9 | 116.2° | 120.1° |
| C2B | C1B | C6B | 118.9° | 120.2° |
| C1B | C2B | C3B | 120.2° | 120.1° |
| C1B | C2B | H2B | 119.9° | 120.0° |
| C1B | C6B | C5B | 120.6° | 120.1° |
| C1B | C6B | H6B | 119.7° | 120.0° |
| C2B | C3B | C4B | 120.7° | 119.9° |
| C3B | C2B | H2B | 119.9° | 119.9° |
| C2B | C3B | H3B | 119.7° | 120.1° |
| C3B | C4B | C5B | 119.2° | 119.9° |
| C3B | C4B | C7B | 121.5° | 120.0° |
| C4B | C3B | H3B | 119.6° | 120.1° |
| C5B | C4B | C7B | 119.2° | 120.1° |
| C4B | C5B | C6B | 120.3° | 119.9° |
| C4B | C5B | H5B | 119.9° | 120.0° |
| C4B | C7B | O7B | 119.7° | 120.0° |
| C4B | C7B | OXT | 43.3° | 119.9° |
| C5B | C6B | H6B | 119.7° | 120.0° |
| C6B | C5B | H5B | 119.9° | 120.0° |
| O7B | C7B | OXT | 117.5° | 120.0° |
| H2A1 | N2A | H2A2 | 120.0° | 119.9° |
| H71N | N7 | H72N | 109.5° | 120.1° |
| C7B | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2A | C2 | N1 | N3 | 180.0° | 180.0° |
| N2A | C2 | N1 | C6 | 179.8° | 180.0° |
| N2A | C2 | N3 | C4 | 180.0° | 180.0° |
| C2 | N2A | H2A1 | H2A2 | 180.0° | 179.7° |
| N2A | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | N7 | 179.7° | 180.0° |
| N1 | C2 | N2A | H2A1 | 0.0° | 0.0° |
| N1 | C2 | N2A | H2A2 | 180.0° | 179.7° |
| N1 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | C4 | 1.4° | 0.0° |
| N1 | C6 | C5 | N5A | 179.0° | 180.0° |
| N1 | C6 | C5 | N7 | 179.2° | 179.9° |
| N1 | C6 | N7 | H71N | 0.0° | 0.0° |
| N1 | C6 | N7 | H72N | 120.0° | 180.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4A | 179.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.9° | 0.0° |
| N3 | C2 | N2A | H2A1 | 179.9° | 180.0° |
| N3 | C2 | N2A | H2A2 | 0.1° | 0.3° |
| N3 | C4 | O4A | C5 | 178.6° | 180.0° |
| N3 | C4 | C5 | N5A | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 1.6° | 0.0° |
| O4A | C4 | C5 | N5A | 2.1° | 0.0° |
| O4A | C4 | C5 | C6 | 179.8° | 180.0° |
| O4A | C4 | N3 | HN3 | 0.4° | 0.1° |
| C4 | C5 | N5A | C6 | 177.5° | 180.0° |
| C4 | C5 | N5A | CAW | 76.8° | 58.6° |
| C4 | C5 | C6 | N7 | 179.4° | 180.0° |
| C4 | C5 | N5A | H5A | 103.2° | 121.3° |
| C5 | C4 | N3 | HN3 | 179.1° | 180.0° |
| C5 | N5A | CAW | H5A | 180.0° | 179.9° |
| N5A | C5 | C6 | N7 | 1.9° | 0.0° |
| C5 | N5A | CAW | O8A | 4.5° | 4.9° |
| C5 | N5A | CAW | N9 | 178.5° | 175.1° |
| CAW | N5A | C5 | C6 | 105.6° | 121.4° |
| N5A | CAW | O8A | N9 | 176.8° | 180.0° |
| N5A | CAW | N9 | C1B | 172.1° | 174.8° |
| N5A | CAW | N9 | H9 | 7.9° | 5.2° |
| C5 | C6 | N7 | H71N | 179.1° | 180.0° |
| C5 | C6 | N7 | H72N | 60.8° | 0.1° |
| C6 | C5 | N5A | H5A | 74.4° | 58.7° |
| C6 | N7 | H71N | H72N | 120.0° | 180.0° |
| O8A | CAW | N9 | C1B | 10.8° | 5.2° |
| O8A | CAW | N9 | H9 | 169.2° | 174.8° |
| O8A | CAW | N5A | H5A | 175.5° | 175.1° |
| C1B | N9 | CAW | H9 | 180.0° | 180.0° |
| N9 | C1B | C2B | C6B | 173.1° | 179.8° |
| N9 | C1B | C2B | C3B | 176.3° | 180.0° |
| N9 | C1B | C6B | C5B | 176.1° | 179.7° |
| N9 | C1B | C2B | H2B | 3.6° | 0.1° |
| N9 | C1B | C6B | H6B | 3.9° | 0.0° |
| CAW | N9 | C1B | C2B | 160.5° | 146.8° |
| CAW | N9 | C1B | C6B | 26.6° | 33.4° |
| N9 | CAW | N5A | H5A | 1.6° | 4.9° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 1.0° | 0.0° |
| C2B | C1B | C6B | C5B | 3.2° | 0.5° |
| C2B | C1B | N9 | H9 | 19.5° | 33.2° |
| C2B | C1B | C6B | H6B | 176.8° | 179.7° |
| C1B | C2B | C3B | H3B | 179.0° | 180.0° |
| C6B | C1B | C2B | C3B | 3.2° | 0.3° |
| C1B | C6B | C5B | C4B | 1.0° | 0.5° |
| C1B | C6B | C5B | H6B | 180.0° | 179.7° |
| C6B | C1B | N9 | H9 | 153.4° | 146.6° |
| C6B | C1B | C2B | H2B | 176.8° | 179.7° |
| C1B | C6B | C5B | H5B | 179.0° | 179.7° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 1.2° | 0.0° |
| C2B | C3B | C4B | C7B | 178.5° | 180.0° |
| C3B | C4B | C5B | C7B | 177.3° | 180.0° |
| C3B | C4B | C5B | C6B | 1.2° | 0.2° |
| C3B | C4B | C7B | O7B | 161.1° | 0.0° |
| C4B | C3B | C2B | H2B | 178.9° | 180.0° |
| C3B | C4B | C5B | H5B | 178.8° | 180.0° |
| C3B | C4B | C7B | OXT | 61.3° | 180.0° |
| C4B | C5B | C6B | H5B | 180.0° | 179.7° |
| C5B | C4B | C7B | O7B | 16.1° | 180.0° |
| C4B | C5B | C6B | H6B | 179.0° | 179.7° |
| C5B | C4B | C3B | H3B | 178.8° | 180.0° |
| C5B | C4B | C7B | OXT | 115.9° | 0.0° |
| C7B | C4B | C5B | C6B | 178.6° | 179.7° |
| C4B | C7B | O7B | OXT | 49.7° | 180.0° |
| C7B | C4B | C3B | H3B | 1.5° | 0.0° |
| C7B | C4B | C5B | H5B | 1.5° | 0.0° |
| C4B | C7B | OXT | HXT | 90.0° | 179.9° |
| O7B | C7B | OXT | HXT | 90.0° | 0.1° |
| H2B | C2B | C3B | H3B | 1.1° | 0.0° |
| H6B | C6B | C5B | H5B | 1.0° | 0.0° |
