9X9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.40Å | Aromatic |
| N8 | C8 | doub | 1.32Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.40Å | |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| N7 | C7 | doub | 1.30Å | 1.33Å | |
| C1 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C7 | sing | 1.38Å | 1.34Å | |
| N5 | C6 | sing | 1.35Å | 1.35Å | |
| C7 | N6 | sing | 1.38Å | 1.36Å | |
| C3 | C6 | sing | 1.47Å | 1.40Å | |
| C3 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C4 | N4 | sing | 1.38Å | 1.34Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O2 | C9 | 111.2° | 117.0° |
| O2 | C11 | H1 | 109.5° | 109.5° |
| O2 | C11 | H2 | 109.5° | 109.5° |
| O2 | C11 | H3 | 109.5° | 109.5° |
| O2 | C9 | N9 | 121.7° | 119.0° |
| O2 | C9 | N8 | 118.2° | 119.0° |
| N9 | C9 | N8 | 120.1° | 122.0° |
| C9 | N9 | C10 | 121.4° | 120.9° |
| C9 | N8 | C8 | 120.5° | 120.8° |
| N9 | C10 | C5 | 119.7° | 119.0° |
| N9 | C10 | H4 | 120.2° | 120.4° |
| N8 | C8 | C5 | 120.7° | 119.0° |
| N8 | C8 | H5 | 119.6° | 120.4° |
| C10 | C5 | C8 | 117.5° | 118.3° |
| C10 | C5 | C2 | 119.4° | 120.9° |
| C5 | C10 | H4 | 120.1° | 120.5° |
| C8 | C5 | C2 | 123.2° | 120.8° |
| C5 | C8 | H5 | 119.6° | 120.6° |
| C5 | C2 | N2 | 118.3° | 119.9° |
| C5 | C2 | C1 | 123.4° | 120.0° |
| N2 | C2 | C1 | 118.3° | 120.1° |
| C2 | N2 | C3 | 122.5° | 119.9° |
| C2 | C1 | N3 | 117.7° | 120.0° |
| C2 | C1 | N1 | 121.0° | 120.0° |
| N3 | C1 | N1 | 121.3° | 120.0° |
| C1 | N3 | H6 | 109.5° | 120.0° |
| C1 | N3 | H7 | 109.5° | 120.0° |
| N2 | C3 | C6 | 116.2° | 120.0° |
| N2 | C3 | C4 | 118.3° | 120.0° |
| N7 | C7 | N5 | 119.6° | 120.0° |
| N7 | C7 | N6 | 119.0° | 120.0° |
| C7 | N7 | H11 | 112.0° | 120.0° |
| C1 | N1 | C4 | 119.4° | 120.0° |
| C7 | N5 | C6 | 125.6° | 120.0° |
| N5 | C7 | N6 | 121.4° | 120.0° |
| C7 | N5 | H10 | 117.2° | 120.0° |
| N5 | C6 | C3 | 119.6° | 120.0° |
| N5 | C6 | O1 | 119.2° | 120.0° |
| C6 | N5 | H10 | 117.2° | 120.0° |
| C7 | N6 | H12 | 120.0° | 119.9° |
| C7 | N6 | H13 | 120.0° | 120.1° |
| C6 | C3 | C4 | 125.4° | 120.0° |
| C3 | C6 | O1 | 121.0° | 120.0° |
| C3 | C4 | N1 | 120.5° | 120.0° |
| C3 | C4 | N4 | 119.1° | 120.0° |
| N1 | C4 | N4 | 120.3° | 120.0° |
| C4 | N4 | H8 | 109.5° | 119.9° |
| C4 | N4 | H9 | 109.4° | 120.1° |
| H1 | C11 | H2 | 109.4° | 109.4° |
| H1 | C11 | H3 | 109.5° | 109.4° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H6 | N3 | H7 | 109.4° | 120.0° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H12 | N6 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O2 | C9 | N9 | 17.2° | 180.0° |
| C11 | O2 | C9 | N8 | 163.3° | 0.2° |
| O2 | C11 | H1 | H2 | 120.0° | 120.1° |
| O2 | C11 | H1 | H3 | 120.0° | 120.0° |
| O2 | C11 | H2 | H3 | 120.0° | 120.0° |
| O2 | C9 | N9 | N8 | 179.5° | 179.8° |
| O2 | C9 | N9 | C10 | 179.6° | 180.0° |
| O2 | C9 | N8 | C8 | 179.2° | 180.0° |
| C9 | O2 | C11 | H1 | 180.0° | 60.1° |
| C9 | O2 | C11 | H2 | 60.0° | 60.0° |
| C9 | O2 | C11 | H3 | 60.0° | 180.0° |
| N9 | C9 | N8 | C8 | 0.3° | 0.3° |
| C9 | N9 | C10 | C5 | 0.1° | 0.0° |
| C9 | N9 | C10 | H4 | 179.9° | 180.0° |
| N8 | C9 | N9 | C10 | 0.1° | 0.3° |
| C9 | N8 | C8 | C5 | 0.8° | 0.0° |
| C9 | N8 | C8 | H5 | 179.2° | 180.0° |
| N9 | C10 | C5 | H4 | 180.0° | 179.9° |
| N9 | C10 | C5 | C8 | 0.5° | 0.3° |
| N9 | C10 | C5 | C2 | 179.6° | 180.0° |
| N8 | C8 | C5 | C10 | 0.9° | 0.3° |
| N8 | C8 | C5 | H5 | 180.0° | 180.0° |
| N8 | C8 | C5 | C2 | 179.3° | 180.0° |
| C10 | C5 | C8 | C2 | 179.8° | 179.7° |
| C10 | C5 | C2 | N2 | 29.4° | 135.8° |
| C10 | C5 | C2 | C1 | 149.6° | 44.5° |
| C10 | C5 | C8 | H5 | 179.1° | 179.8° |
| C8 | C5 | C2 | N2 | 150.4° | 44.5° |
| C8 | C5 | C2 | C1 | 30.6° | 135.2° |
| C8 | C5 | C10 | H4 | 179.5° | 179.8° |
| C5 | C2 | N2 | C1 | 179.0° | 179.7° |
| C5 | C2 | C1 | N3 | 0.9° | 0.2° |
| C5 | C2 | N2 | C3 | 177.8° | 180.0° |
| C5 | C2 | C1 | N1 | 179.7° | 180.0° |
| C2 | C5 | C10 | H4 | 0.4° | 0.1° |
| C2 | C5 | C8 | H5 | 0.7° | 0.0° |
| N2 | C2 | C1 | N3 | 179.8° | 180.0° |
| N2 | C2 | C1 | N1 | 0.7° | 0.3° |
| C2 | N2 | C3 | C6 | 178.7° | 180.0° |
| C2 | N2 | C3 | C4 | 2.7° | 0.0° |
| C2 | C1 | N3 | N1 | 179.4° | 179.8° |
| C1 | C2 | N2 | C3 | 1.3° | 0.2° |
| C2 | C1 | N1 | C4 | 1.2° | 0.0° |
| C2 | C1 | N3 | H6 | 179.4° | 4.5° |
| C2 | C1 | N3 | H7 | 60.6° | 175.5° |
| N3 | C1 | N1 | C4 | 179.4° | 179.8° |
| C1 | N3 | H6 | H7 | 120.0° | 180.0° |
| N2 | C3 | C6 | N5 | 2.6° | 5.7° |
| N2 | C3 | C6 | C4 | 175.6° | 179.9° |
| N2 | C3 | C4 | N1 | 2.2° | 0.3° |
| N2 | C3 | C6 | O1 | 171.7° | 174.3° |
| N2 | C3 | C4 | N4 | 178.8° | 180.0° |
| N7 | C7 | N5 | N6 | 179.9° | 180.0° |
| N7 | C7 | N5 | C6 | 177.6° | 0.0° |
| N7 | C7 | N5 | H10 | 2.4° | 179.9° |
| N7 | C7 | N6 | H12 | 179.9° | 179.9° |
| N7 | C7 | N6 | H13 | 0.1° | 0.0° |
| C1 | N1 | C4 | C3 | 0.3° | 0.2° |
| C1 | N1 | C4 | N4 | 179.3° | 180.0° |
| N1 | C1 | N3 | H6 | 0.0° | 175.2° |
| N1 | C1 | N3 | H7 | 120.0° | 4.8° |
| C7 | N5 | C6 | H10 | 180.0° | 180.0° |
| C7 | N5 | C6 | C3 | 174.9° | 180.0° |
| C7 | N5 | C6 | O1 | 0.4° | 0.0° |
| N5 | C7 | N7 | H11 | 179.9° | 180.0° |
| N5 | C7 | N6 | H12 | 0.0° | 0.0° |
| N5 | C7 | N6 | H13 | 180.0° | 180.0° |
| C6 | N5 | C7 | N6 | 2.3° | 180.0° |
| N5 | C6 | C3 | O1 | 174.3° | 180.0° |
| N5 | C6 | C3 | C4 | 178.3° | 174.3° |
| N6 | C7 | N5 | H10 | 177.7° | 0.0° |
| N6 | C7 | N7 | H11 | 0.0° | 0.1° |
| C7 | N6 | H12 | H13 | 180.0° | 179.9° |
| C6 | C3 | C4 | N1 | 177.8° | 179.8° |
| C6 | C3 | C4 | N4 | 3.3° | 0.1° |
| C3 | C6 | N5 | H10 | 5.1° | 0.0° |
| C3 | C4 | N1 | N4 | 178.9° | 179.7° |
| C4 | C3 | C6 | O1 | 3.9° | 5.7° |
| C3 | C4 | N4 | H8 | 178.9° | 5.4° |
| C3 | C4 | N4 | H9 | 61.1° | 174.5° |
| N1 | C4 | N4 | H8 | 0.0° | 174.4° |
| N1 | C4 | N4 | H9 | 120.0° | 5.8° |
| O1 | C6 | N5 | H10 | 179.6° | 180.0° |
| C4 | N4 | H8 | H9 | 120.0° | 179.9° |
| H1 | C11 | H2 | H3 | 120.0° | 119.9° |
