A1JNG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | N2 | doub | 1.30Å | 1.31Å | |
| N2 | C3 | sing | 1.34Å | 1.34Å | |
| C3 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C6 | N4 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.32Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.35Å | Aromatic |
| N6 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N7 | sing | 1.46Å | 1.45Å | |
| N7 | C9 | sing | 1.37Å | 1.33Å | |
| C9 | N8 | doub | 1.30Å | 1.32Å | |
| C9 | N9 | sing | 1.38Å | 1.32Å | |
| N6 | C10 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C11 | sing | 1.47Å | 1.43Å | Aromatic |
| C1 | C11 | sing | 1.41Å | 1.43Å | |
| C3 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| N9 | H12 | sing | 0.97Å | 1.00Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.6° | 120.9° |
| O1 | C1 | C11 | 127.2° | 121.0° |
| C1 | N1 | C2 | 123.5° | 120.2° |
| N1 | C1 | C11 | 113.2° | 118.1° |
| C1 | N1 | H1 | 118.2° | 119.9° |
| N1 | C2 | N2 | 125.3° | 122.4° |
| C2 | N1 | H1 | 118.3° | 119.9° |
| N1 | C2 | H2 | 117.3° | 118.8° |
| C2 | N2 | C3 | 114.3° | 121.3° |
| N2 | C2 | H2 | 117.4° | 118.8° |
| N2 | C3 | N3 | 126.4° | 133.5° |
| N2 | C3 | C11 | 125.6° | 119.0° |
| C3 | N3 | C4 | 108.8° | 110.4° |
| N3 | C3 | C11 | 108.0° | 107.5° |
| C3 | N3 | H3 | 125.6° | 124.8° |
| N3 | C4 | C5 | 110.5° | 109.4° |
| C4 | N3 | H3 | 125.6° | 124.9° |
| N3 | C4 | H4 | 124.8° | 125.2° |
| C4 | C5 | C6 | 124.6° | 126.8° |
| C4 | C5 | C11 | 106.4° | 106.4° |
| C5 | C4 | H4 | 124.7° | 125.3° |
| C5 | C6 | N4 | 121.4° | 126.9° |
| C6 | C5 | C11 | 129.0° | 126.8° |
| C5 | C6 | C10 | 131.3° | 126.9° |
| C6 | N4 | N5 | 108.9° | 108.8° |
| N4 | C6 | C10 | 107.3° | 106.2° |
| N4 | N5 | N6 | 107.7° | 110.4° |
| N5 | N6 | C7 | 120.9° | 125.7° |
| N5 | N6 | C10 | 110.0° | 108.5° |
| N6 | C7 | C8 | 111.4° | 109.5° |
| C7 | N6 | C10 | 129.1° | 125.8° |
| N6 | C7 | H5 | 109.0° | 109.5° |
| N6 | C7 | H6 | 109.0° | 109.5° |
| C7 | C8 | N7 | 110.8° | 109.5° |
| C8 | C7 | H5 | 109.0° | 109.4° |
| C8 | C7 | H6 | 109.0° | 109.4° |
| C7 | C8 | H7 | 109.1° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.5° |
| C8 | N7 | C9 | 124.7° | 120.0° |
| N7 | C8 | H7 | 109.1° | 109.4° |
| N7 | C8 | H8 | 109.1° | 109.4° |
| C8 | N7 | H9 | 117.7° | 120.0° |
| N7 | C9 | N8 | 120.0° | 120.0° |
| N7 | C9 | N9 | 119.8° | 120.0° |
| C9 | N7 | H9 | 117.7° | 120.0° |
| N8 | C9 | N9 | 120.2° | 120.0° |
| C9 | N8 | H10 | 112.0° | 120.0° |
| C9 | N9 | H12 | 120.0° | 120.0° |
| C9 | N9 | H13 | 120.0° | 119.9° |
| N6 | C10 | C6 | 106.1° | 106.0° |
| N6 | C10 | H14 | 127.0° | 127.0° |
| C5 | C11 | C1 | 135.6° | 134.7° |
| C5 | C11 | C3 | 106.3° | 106.4° |
| C1 | C11 | C3 | 118.1° | 119.0° |
| C6 | C10 | H14 | 126.9° | 126.9° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H12 | N9 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C11 | 179.9° | 180.0° |
| O1 | C1 | N1 | C2 | 180.0° | 180.0° |
| O1 | C1 | C11 | C5 | 0.2° | 0.0° |
| O1 | C1 | C11 | C3 | 179.9° | 180.0° |
| O1 | C1 | N1 | H1 | 0.0° | 0.3° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | N2 | 0.0° | 0.2° |
| N1 | C1 | C11 | C5 | 179.9° | 180.0° |
| N1 | C1 | C11 | C3 | 0.0° | 0.0° |
| C1 | N1 | C2 | H2 | 180.0° | 179.8° |
| N1 | C2 | N2 | H2 | 180.0° | 180.0° |
| N1 | C2 | N2 | C3 | 0.1° | 0.5° |
| C2 | N1 | C1 | C11 | 0.1° | 0.0° |
| C2 | N2 | C3 | N3 | 179.7° | 179.8° |
| C2 | N2 | C3 | C11 | 0.1° | 0.5° |
| N2 | C2 | N1 | H1 | 180.0° | 180.0° |
| N2 | C3 | N3 | C11 | 179.8° | 179.7° |
| N2 | C3 | N3 | C4 | 180.0° | 179.7° |
| N2 | C3 | C11 | C5 | 179.8° | 179.7° |
| N2 | C3 | C11 | C1 | 0.1° | 0.2° |
| N2 | C3 | N3 | H3 | 0.0° | 0.4° |
| C3 | N2 | C2 | H2 | 179.9° | 179.5° |
| C3 | N3 | C4 | H3 | 180.0° | 179.9° |
| C3 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C3 | C11 | C5 | 0.3° | 0.0° |
| N3 | C3 | C11 | C1 | 179.8° | 180.0° |
| C3 | N3 | C4 | H4 | 179.9° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 179.9° | 180.0° |
| N3 | C4 | C5 | C11 | 0.3° | 0.0° |
| C4 | N3 | C3 | C11 | 0.2° | 0.0° |
| C4 | C5 | C6 | C11 | 179.7° | 180.0° |
| C4 | C5 | C6 | N4 | 1.1° | 179.9° |
| C4 | C5 | C11 | C1 | 179.7° | 180.0° |
| C4 | C5 | C11 | C3 | 0.4° | 0.0° |
| C4 | C5 | C6 | C10 | 178.4° | 0.3° |
| C5 | C4 | N3 | H3 | 180.0° | 180.0° |
| C5 | C6 | N4 | C10 | 179.7° | 179.7° |
| C5 | C6 | N4 | N5 | 179.9° | 180.0° |
| C5 | C6 | C10 | N6 | 179.4° | 180.0° |
| C6 | C5 | C11 | C1 | 0.0° | 0.1° |
| C6 | C5 | C11 | C3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 0.1° | 0.0° |
| C5 | C6 | C10 | H14 | 0.6° | 0.1° |
| C6 | N4 | N5 | N6 | 0.8° | 0.2° |
| N4 | C6 | C10 | N6 | 0.2° | 0.3° |
| N4 | C6 | C5 | C11 | 178.6° | 0.1° |
| N4 | C6 | C10 | H14 | 179.8° | 179.8° |
| N4 | N5 | N6 | C7 | 179.4° | 180.0° |
| N4 | N5 | N6 | C10 | 1.0° | 0.0° |
| N5 | N4 | C6 | C10 | 0.4° | 0.3° |
| N5 | N6 | C7 | C10 | 178.1° | 180.0° |
| N5 | N6 | C7 | C8 | 109.6° | 55.0° |
| N5 | N6 | C10 | C6 | 0.7° | 0.2° |
| N5 | N6 | C7 | H5 | 130.1° | 175.0° |
| N5 | N6 | C7 | H6 | 10.7° | 64.9° |
| N5 | N6 | C10 | H14 | 179.3° | 179.9° |
| N6 | C7 | C8 | H5 | 120.3° | 120.0° |
| N6 | C7 | C8 | H6 | 120.3° | 120.0° |
| N6 | C7 | C8 | N7 | 49.0° | 180.0° |
| C7 | N6 | C10 | C6 | 179.0° | 179.8° |
| N6 | C7 | H5 | H6 | 119.1° | 120.0° |
| N6 | C7 | C8 | H7 | 71.2° | 60.0° |
| N6 | C7 | C8 | H8 | 169.2° | 60.0° |
| C7 | N6 | C10 | H14 | 1.0° | 0.1° |
| C7 | C8 | N7 | H7 | 120.2° | 120.0° |
| C7 | C8 | N7 | H8 | 120.2° | 120.0° |
| C7 | C8 | N7 | C9 | 155.8° | 180.0° |
| C8 | C7 | N6 | C10 | 68.4° | 125.0° |
| C8 | C7 | H5 | H6 | 119.1° | 119.9° |
| C7 | C8 | H7 | H8 | 119.4° | 120.0° |
| C7 | C8 | N7 | H9 | 24.2° | 0.0° |
| C8 | N7 | C9 | H9 | 180.0° | 179.9° |
| C8 | N7 | C9 | N8 | 178.4° | 180.0° |
| C8 | N7 | C9 | N9 | 1.5° | 0.1° |
| N7 | C8 | C7 | H5 | 169.3° | 60.0° |
| N7 | C8 | C7 | H6 | 71.3° | 60.0° |
| N7 | C8 | H7 | H8 | 119.4° | 119.9° |
| N7 | C9 | N8 | N9 | 179.8° | 179.9° |
| C9 | N7 | C8 | H7 | 35.6° | 60.0° |
| C9 | N7 | C8 | H8 | 84.0° | 59.9° |
| N7 | C9 | N8 | H10 | 179.8° | 179.9° |
| N7 | C9 | N9 | H12 | 179.8° | 180.0° |
| N7 | C9 | N9 | H13 | 0.2° | 0.1° |
| N8 | C9 | N7 | H9 | 1.6° | 0.0° |
| N8 | C9 | N9 | H12 | 0.0° | 0.0° |
| N8 | C9 | N9 | H13 | 180.0° | 180.0° |
| N9 | C9 | N7 | H9 | 178.5° | 180.0° |
| N9 | C9 | N8 | H10 | 0.0° | 0.0° |
| C9 | N9 | H12 | H13 | 180.0° | 179.9° |
| N6 | C10 | C6 | H14 | 180.0° | 180.0° |
| C10 | N6 | C7 | H5 | 51.9° | 5.0° |
| C10 | N6 | C7 | H6 | 171.3° | 115.0° |
| C5 | C11 | C1 | C3 | 179.9° | 180.0° |
| C11 | C5 | C6 | C10 | 1.8° | 179.8° |
| C11 | C5 | C4 | H4 | 179.7° | 180.0° |
| C11 | C1 | N1 | H1 | 180.0° | 179.7° |
| C11 | C3 | N3 | H3 | 179.8° | 180.0° |
| H1 | N1 | C2 | H2 | 0.0° | 0.0° |
| H3 | N3 | C4 | H4 | 0.0° | 0.0° |
| H5 | C7 | C8 | H7 | 49.1° | 60.0° |
| H5 | C7 | C8 | H8 | 70.5° | 180.0° |
| H6 | C7 | C8 | H7 | 168.5° | 180.0° |
| H6 | C7 | C8 | H8 | 48.9° | 60.0° |
| H7 | C8 | N7 | H9 | 144.4° | 120.1° |
| H8 | C8 | N7 | H9 | 96.0° | 120.0° |
