A1BCC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.62Å | |
| N1 | C5 | sing | 1.38Å | 1.41Å | |
| C4 | O1 | sing | 1.43Å | 1.41Å | |
| C9 | C8 | sing | 1.46Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 111.2° | 109.4° |
| C3 | C2 | N1 | 106.7° | 109.5° |
| C3 | C2 | C4 | 106.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C1 | C2 | N1 | 110.1° | 109.5° |
| C1 | C2 | C4 | 108.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| N1 | C2 | C4 | 113.9° | 109.5° |
| C2 | N1 | C5 | 128.6° | 120.0° |
| C2 | N1 | H10 | 104.5° | 120.0° |
| C2 | C4 | O1 | 110.8° | 109.5° |
| C2 | C4 | H7 | 109.2° | 109.5° |
| C2 | C4 | H8 | 109.1° | 109.4° |
| N1 | C5 | C8 | 121.9° | 120.8° |
| N1 | C5 | N2 | 120.4° | 120.8° |
| C5 | N1 | H10 | 104.5° | 120.0° |
| O1 | C4 | H7 | 109.1° | 109.5° |
| O1 | C4 | H8 | 109.1° | 109.5° |
| C4 | O1 | H9 | 109.5° | 114.0° |
| C8 | C9 | C10 | 108.7° | 106.8° |
| C9 | C8 | C5 | 140.7° | 135.2° |
| C9 | C8 | C7 | 103.8° | 106.2° |
| C8 | C9 | H12 | 125.6° | 126.6° |
| C9 | C10 | N4 | 108.2° | 109.8° |
| C10 | C9 | H12 | 125.7° | 126.6° |
| C9 | C10 | H13 | 125.9° | 125.1° |
| C8 | C5 | N2 | 117.7° | 118.4° |
| C5 | C8 | C7 | 115.5° | 118.6° |
| C5 | N2 | C6 | 119.6° | 121.0° |
| C8 | C7 | N4 | 108.7° | 107.2° |
| C8 | C7 | N3 | 126.5° | 118.6° |
| N2 | C6 | N3 | 127.5° | 122.7° |
| N2 | C6 | H11 | 116.2° | 118.6° |
| C10 | N4 | C7 | 110.6° | 110.0° |
| N4 | C10 | H13 | 125.9° | 125.1° |
| C10 | N4 | H14 | 124.7° | 125.0° |
| N4 | C7 | N3 | 124.8° | 134.3° |
| C7 | N4 | H14 | 124.7° | 125.0° |
| C7 | N3 | C6 | 113.2° | 120.7° |
| N3 | C6 | H11 | 116.2° | 118.7° |
| H6 | C3 | H4 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | N1 | 118.1° | 120.0° |
| C3 | C2 | C1 | C4 | 116.8° | 120.0° |
| C3 | C2 | N1 | C4 | 117.2° | 120.0° |
| C3 | C2 | N1 | C5 | 165.7° | 60.0° |
| C3 | C2 | C4 | O1 | 159.1° | 60.0° |
| C2 | C3 | H6 | H4 | 120.0° | 119.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C4 | H7 | 80.7° | 60.0° |
| C3 | C2 | C4 | H8 | 38.9° | 180.0° |
| C3 | C2 | N1 | H10 | 71.8° | 120.1° |
| C1 | C2 | N1 | C4 | 122.0° | 120.0° |
| C1 | C2 | N1 | C5 | 73.5° | 60.0° |
| C1 | C2 | C4 | O1 | 39.3° | 60.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H4 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C1 | C2 | C4 | H7 | 159.5° | 180.0° |
| C1 | C2 | C4 | H8 | 80.9° | 60.0° |
| C1 | C2 | N1 | H10 | 49.0° | 120.0° |
| C2 | N1 | C5 | H10 | 122.5° | 179.9° |
| N1 | C2 | C4 | O1 | 83.6° | 180.0° |
| C2 | N1 | C5 | C8 | 154.4° | 180.0° |
| C2 | N1 | C5 | N2 | 27.5° | 0.0° |
| N1 | C2 | C3 | H6 | 59.9° | 60.0° |
| N1 | C2 | C3 | H4 | 60.0° | 60.0° |
| N1 | C2 | C3 | H5 | 179.9° | 180.0° |
| N1 | C2 | C1 | H1 | 61.9° | 180.0° |
| N1 | C2 | C1 | H3 | 178.1° | 60.0° |
| N1 | C2 | C1 | H2 | 58.1° | 60.0° |
| N1 | C2 | C4 | H7 | 36.6° | 59.9° |
| N1 | C2 | C4 | H8 | 156.2° | 60.0° |
| C4 | C2 | N1 | C5 | 48.4° | 180.0° |
| C2 | C4 | O1 | H7 | 120.2° | 120.0° |
| C2 | C4 | O1 | H8 | 120.2° | 120.0° |
| C4 | C2 | C3 | H6 | 62.1° | 180.0° |
| C4 | C2 | C3 | H4 | 178.0° | 60.0° |
| C4 | C2 | C3 | H5 | 58.0° | 60.0° |
| C4 | C2 | C1 | H1 | 63.2° | 59.9° |
| C4 | C2 | C1 | H3 | 56.8° | 60.0° |
| C4 | C2 | C1 | H2 | 176.8° | 180.0° |
| C2 | C4 | H7 | H8 | 119.4° | 120.0° |
| C4 | C2 | N1 | H10 | 171.0° | 0.1° |
| C2 | C4 | O1 | H9 | 180.0° | 180.0° |
| N1 | C5 | C8 | C9 | 2.4° | 0.0° |
| N1 | C5 | C8 | N2 | 178.2° | 180.0° |
| N1 | C5 | C8 | C7 | 178.9° | 180.0° |
| N1 | C5 | N2 | C6 | 178.8° | 180.0° |
| O1 | C4 | H7 | H8 | 119.4° | 120.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C5 | C7 | 178.7° | 180.0° |
| C9 | C8 | C5 | N2 | 179.4° | 180.0° |
| C8 | C9 | C10 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 178.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H13 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.0° | 0.0° |
| C9 | C10 | N4 | H14 | 180.0° | 180.0° |
| C8 | C5 | N2 | C6 | 0.5° | 0.0° |
| C5 | C8 | C7 | N4 | 179.3° | 180.0° |
| C5 | C8 | C7 | N3 | 0.5° | 0.0° |
| C5 | C8 | C9 | H12 | 1.1° | 0.0° |
| C8 | C5 | N1 | H10 | 31.9° | 0.1° |
| N2 | C5 | C8 | C7 | 0.7° | 0.0° |
| C5 | N2 | C6 | N3 | 0.1° | 0.0° |
| C5 | N2 | C6 | H11 | 179.9° | 179.9° |
| N2 | C5 | N1 | H10 | 150.0° | 179.9° |
| C8 | C7 | N4 | C10 | 0.1° | 0.0° |
| C8 | C7 | N4 | N3 | 179.8° | 180.0° |
| C8 | C7 | N3 | C6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C8 | C7 | N4 | H14 | 179.9° | 180.0° |
| N2 | C6 | N3 | C7 | 0.1° | 0.0° |
| N2 | C6 | N3 | H11 | 180.0° | 179.9° |
| C10 | N4 | C7 | H14 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.7° | 180.0° |
| N4 | C10 | C9 | H12 | 180.0° | 180.0° |
| N4 | C7 | N3 | C6 | 179.6° | 180.0° |
| C7 | N4 | C10 | H13 | 180.0° | 180.0° |
| C7 | N3 | C6 | H11 | 179.9° | 179.9° |
| N3 | C7 | N4 | H14 | 0.3° | 0.0° |
| H6 | C3 | H4 | H5 | 120.0° | 120.1° |
| H12 | C9 | C10 | H13 | 0.0° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.1° |
| H13 | C10 | N4 | H14 | 0.0° | 0.0° |
| H7 | C4 | O1 | H9 | 59.7° | 60.0° |
| H8 | C4 | O1 | H9 | 59.8° | 60.0° |
