4AO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C10 | sing | 1.37Å | 1.32Å | |
| C11 | C7 | sing | 1.51Å | 1.51Å | |
| N3 | C10 | sing | 1.37Å | 1.32Å | |
| C10 | N2 | doub | 1.32Å | 1.35Å | |
| C7 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| N | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| N | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | N1 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.42Å | 1.43Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.30Å | Aromatic |
| C2 | O | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O | C1 | sing | 1.43Å | 16.19Å | |
| C1 | C12 | sing | 1.53Å | 0.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 0.00Å | |
| C1 | H14 | sing | 1.09Å | 0.00Å | |
| C12 | H15 | sing | 1.09Å | 0.00Å | |
| C12 | H16 | sing | 1.09Å | 0.00Å | |
| C12 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C10 | N3 | 120.3° | 120.0° |
| N4 | C10 | N2 | 120.0° | 120.1° |
| C10 | N4 | H10 | 120.0° | 119.9° |
| C10 | N4 | H4 | 120.0° | 120.0° |
| C11 | C7 | C6 | 121.8° | 120.2° |
| C11 | C7 | C8 | 120.2° | 120.2° |
| C7 | C11 | H5 | 109.5° | 109.5° |
| C7 | C11 | H6 | 109.5° | 109.5° |
| C7 | C11 | H7 | 109.5° | 109.5° |
| N3 | C10 | N2 | 119.8° | 120.0° |
| C10 | N3 | H8 | 120.0° | 120.0° |
| C10 | N3 | H9 | 120.0° | 120.0° |
| C10 | N2 | C9 | 123.3° | 120.0° |
| C6 | C7 | C8 | 118.0° | 119.6° |
| C7 | C6 | C5 | 122.4° | 121.0° |
| C7 | C6 | H3 | 118.8° | 119.5° |
| C7 | C8 | N | 118.1° | 121.9° |
| C7 | C8 | C3 | 120.2° | 119.3° |
| C8 | N | C9 | 114.5° | 120.3° |
| N | C8 | C3 | 121.7° | 118.9° |
| N | C9 | N2 | 116.2° | 118.7° |
| N | C9 | N1 | 126.5° | 122.6° |
| N2 | C9 | N1 | 117.1° | 118.7° |
| C6 | C5 | C4 | 120.4° | 120.9° |
| C6 | C5 | H2 | 119.8° | 119.5° |
| C5 | C6 | H3 | 118.8° | 119.5° |
| C8 | C3 | C4 | 118.2° | 119.7° |
| C8 | C3 | C2 | 118.0° | 118.4° |
| C9 | N1 | C2 | 121.1° | 121.4° |
| C5 | C4 | C3 | 120.8° | 119.5° |
| C5 | C4 | H1 | 119.6° | 120.2° |
| C4 | C5 | H2 | 119.8° | 119.6° |
| C4 | C3 | C2 | 123.8° | 121.9° |
| C3 | C4 | H1 | 119.6° | 120.3° |
| C3 | C2 | N1 | 118.3° | 118.5° |
| C3 | C2 | O | 122.6° | 120.7° |
| N1 | C2 | O | 119.1° | 120.8° |
| C2 | O | C1 | 32.6° | 117.0° |
| H5 | C11 | H6 | 109.4° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | N3 | H9 | 120.0° | 120.1° |
| H10 | N4 | H4 | 120.0° | 120.0° |
| O | C1 | C12 | 90.0° | 109.4° |
| O | C1 | H13 | 90.0° | 109.5° |
| O | C1 | H14 | 90.0° | 109.5° |
| C12 | C1 | H13 | 90.0° | 109.5° |
| C12 | C1 | H14 | 90.0° | 109.5° |
| C1 | C12 | H15 | 90.0° | 109.5° |
| C1 | C12 | H16 | 90.0° | 109.5° |
| C1 | C12 | H17 | 90.0° | 109.5° |
| H13 | C1 | H14 | 90.0° | 109.5° |
| H15 | C12 | H16 | 90.0° | 109.5° |
| H15 | C12 | H17 | 90.0° | 109.5° |
| H16 | C12 | H17 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C10 | N3 | N2 | 178.8° | 180.0° |
| N4 | C10 | N2 | C9 | 3.3° | 174.6° |
| N4 | C10 | N3 | H8 | 178.8° | 174.8° |
| N4 | C10 | N3 | H9 | 1.3° | 5.2° |
| C10 | N4 | H10 | H4 | 180.0° | 179.9° |
| C11 | C7 | C6 | C8 | 179.6° | 180.0° |
| C11 | C7 | C8 | N | 2.0° | 0.0° |
| C11 | C7 | C6 | C5 | 179.4° | 180.0° |
| C11 | C7 | C8 | C3 | 179.4° | 179.8° |
| C11 | C7 | C6 | H3 | 0.6° | 0.0° |
| C7 | C11 | H5 | H6 | 120.0° | 120.0° |
| C7 | C11 | H5 | H7 | 120.0° | 120.1° |
| C7 | C11 | H6 | H7 | 120.0° | 120.0° |
| N3 | C10 | N2 | C9 | 175.4° | 5.4° |
| C10 | N3 | H8 | H9 | 180.0° | 180.0° |
| N3 | C10 | N4 | H10 | 178.8° | 180.0° |
| N3 | C10 | N4 | H4 | 1.3° | 0.0° |
| C10 | N2 | C9 | N | 5.5° | 94.9° |
| C10 | N2 | C9 | N1 | 178.6° | 85.1° |
| N2 | C10 | N3 | H8 | 0.0° | 5.2° |
| N2 | C10 | N3 | H9 | 180.0° | 174.8° |
| N2 | C10 | N4 | H10 | 0.0° | 0.0° |
| N2 | C10 | N4 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | N | 178.4° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.3° | 0.2° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C7 | C11 | H5 | 89.8° | 90.0° |
| C6 | C7 | C11 | H6 | 150.2° | 150.0° |
| C6 | C7 | C11 | H7 | 30.2° | 30.0° |
| C7 | C8 | N | C3 | 178.6° | 179.7° |
| C7 | C8 | N | C9 | 177.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C8 | C3 | C4 | 0.1° | 0.5° |
| C7 | C8 | C3 | C2 | 178.9° | 180.0° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C8 | C7 | C11 | H5 | 89.8° | 90.0° |
| C8 | C7 | C11 | H6 | 30.2° | 29.9° |
| C8 | C7 | C11 | H7 | 150.2° | 150.0° |
| C8 | N | C9 | N2 | 173.9° | 180.0° |
| C8 | N | C9 | N1 | 1.6° | 0.0° |
| N | C8 | C3 | C4 | 178.5° | 179.8° |
| N | C8 | C3 | C2 | 0.3° | 0.3° |
| N | C9 | N2 | N1 | 175.9° | 180.0° |
| C9 | N | C8 | C3 | 0.9° | 0.3° |
| N | C9 | N1 | C2 | 0.8° | 0.2° |
| N2 | C9 | N1 | C2 | 174.6° | 179.8° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.3° |
| C6 | C5 | C4 | H1 | 179.8° | 179.9° |
| C8 | C3 | C4 | C5 | 0.2° | 0.5° |
| C8 | C3 | C4 | C2 | 178.8° | 179.5° |
| C8 | C3 | C2 | N1 | 1.1° | 0.0° |
| C8 | C3 | C2 | O | 178.3° | 179.8° |
| C8 | C3 | C4 | H1 | 179.8° | 179.8° |
| C9 | N1 | C2 | C3 | 0.6° | 0.2° |
| C9 | N1 | C2 | O | 178.8° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 178.6° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 177.7° | 179.5° |
| C4 | C3 | C2 | O | 2.9° | 0.3° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| C3 | C2 | N1 | O | 179.4° | 179.8° |
| C2 | C3 | C4 | H1 | 1.4° | 0.4° |
| C3 | C2 | O | C1 | 129.3° | 179.8° |
| N1 | C2 | O | C1 | 51.3° | 0.1° |
| C2 | O | C1 | C12 | 90.0° | 180.0° |
| C2 | O | C1 | H13 | 90.0° | 60.0° |
| C2 | O | C1 | H14 | 90.0° | 60.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.1° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| O | C1 | C12 | H13 | 90.0° | 120.0° |
| O | C1 | C12 | H14 | 90.0° | 120.0° |
| O | C1 | H13 | H14 | 90.0° | 120.0° |
| O | C1 | C12 | H15 | 90.0° | 60.0° |
| O | C1 | C12 | H16 | 90.0° | 60.1° |
| O | C1 | C12 | H17 | 90.0° | 180.0° |
| C12 | C1 | H13 | H14 | 90.0° | 120.0° |
| C1 | C12 | H15 | H16 | 90.0° | 120.1° |
| C1 | C12 | H15 | H17 | 90.0° | 120.0° |
| C1 | C12 | H16 | H17 | 90.0° | 120.0° |
| H13 | C1 | C12 | H15 | 90.0° | 180.0° |
| H13 | C1 | C12 | H16 | 90.0° | 59.9° |
| H13 | C1 | C12 | H17 | 90.0° | 60.0° |
| H14 | C1 | C12 | H15 | 90.0° | 60.0° |
| H14 | C1 | C12 | H16 | 90.0° | 179.9° |
| H14 | C1 | C12 | H17 | 90.0° | 60.0° |
| H15 | C12 | H16 | H17 | 90.0° | 119.9° |
