A1CYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C4 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | N2 | sing | 1.46Å | 1.46Å | |
| C6 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O1 | 116.3° | 126.7° |
| C5 | C4 | C6 | 135.3° | 126.8° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.4° |
| C4 | C5 | H8 | 109.5° | 109.4° |
| O1 | C4 | C6 | 108.3° | 106.5° |
| C4 | O1 | N1 | 108.4° | 111.5° |
| C4 | C6 | C7 | 127.3° | 128.0° |
| C4 | C6 | C3 | 106.3° | 104.0° |
| O1 | N1 | C3 | 106.5° | 111.7° |
| C6 | C7 | N2 | 114.0° | 109.5° |
| C7 | C6 | C3 | 126.3° | 128.0° |
| C6 | C7 | H9 | 108.3° | 109.5° |
| C6 | C7 | H10 | 108.3° | 109.5° |
| C7 | N2 | N3 | 120.9° | 126.0° |
| C7 | N2 | C8 | 127.7° | 126.1° |
| N2 | C7 | H9 | 108.3° | 109.5° |
| N2 | C7 | H10 | 108.3° | 109.4° |
| C6 | C3 | N1 | 110.4° | 106.3° |
| C6 | C3 | C2 | 127.2° | 126.8° |
| N3 | N2 | C8 | 110.8° | 107.9° |
| N2 | N3 | C10 | 105.1° | 108.2° |
| N2 | C8 | C9 | 108.0° | 107.8° |
| N2 | C8 | H11 | 126.0° | 126.1° |
| N3 | C10 | C11 | 121.2° | 125.9° |
| N3 | C10 | C9 | 110.8° | 108.2° |
| N1 | C3 | C2 | 122.4° | 126.9° |
| C3 | C2 | C1 | 114.0° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C8 | C9 | C10 | 105.3° | 107.9° |
| C9 | C8 | H11 | 126.0° | 126.1° |
| C8 | C9 | H12 | 127.4° | 126.1° |
| C11 | C10 | C9 | 128.0° | 125.9° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C9 | H12 | 127.4° | 126.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H8 | 109.5° | 109.6° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O1 | C6 | 176.9° | 179.7° |
| C5 | C4 | O1 | N1 | 179.8° | 180.0° |
| C5 | C4 | C6 | C7 | 0.9° | 0.3° |
| C5 | C4 | C6 | C3 | 176.3° | 179.9° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H8 | 120.0° | 119.9° |
| O1 | C4 | C6 | C7 | 177.0° | 180.0° |
| O1 | C4 | C6 | C3 | 0.3° | 0.4° |
| C4 | O1 | N1 | C3 | 4.5° | 0.0° |
| O1 | C4 | C5 | H6 | 0.0° | 0.0° |
| O1 | C4 | C5 | H7 | 120.0° | 119.9° |
| O1 | C4 | C5 | H8 | 120.0° | 120.1° |
| C6 | C4 | O1 | N1 | 2.9° | 0.3° |
| C4 | C6 | C7 | C3 | 176.7° | 179.5° |
| C4 | C6 | C7 | N2 | 113.8° | 90.0° |
| C4 | C6 | C3 | N1 | 2.7° | 0.4° |
| C4 | C6 | C3 | C2 | 178.6° | 179.9° |
| C6 | C4 | C5 | H6 | 175.8° | 179.6° |
| C6 | C4 | C5 | H7 | 55.8° | 59.7° |
| C6 | C4 | C5 | H8 | 64.2° | 60.3° |
| C4 | C6 | C7 | H9 | 6.9° | 150.0° |
| C4 | C6 | C7 | H10 | 125.6° | 30.0° |
| O1 | N1 | C3 | C6 | 4.4° | 0.2° |
| O1 | N1 | C3 | C2 | 176.9° | 180.0° |
| C6 | C7 | N2 | H9 | 120.7° | 120.0° |
| C6 | C7 | N2 | H10 | 120.7° | 120.1° |
| C6 | C7 | N2 | N3 | 57.5° | 55.0° |
| C6 | C7 | N2 | C8 | 132.3° | 125.3° |
| C7 | C6 | C3 | N1 | 180.0° | 180.0° |
| C7 | C6 | C3 | C2 | 1.4° | 0.2° |
| C6 | C7 | H9 | H10 | 117.9° | 120.1° |
| N2 | C7 | C6 | C3 | 69.5° | 90.5° |
| C7 | N2 | N3 | C8 | 171.7° | 179.7° |
| C7 | N2 | N3 | C10 | 174.0° | 179.8° |
| C7 | N2 | C8 | C9 | 173.2° | 180.0° |
| N2 | C7 | H9 | H10 | 117.9° | 119.9° |
| C7 | N2 | C8 | H11 | 6.8° | 0.1° |
| C6 | C3 | N1 | C2 | 178.7° | 179.7° |
| C6 | C3 | C2 | C1 | 174.5° | 90.3° |
| C6 | C3 | C2 | H4 | 64.8° | 149.7° |
| C6 | C3 | C2 | H5 | 53.8° | 29.8° |
| C3 | C6 | C7 | H9 | 169.8° | 29.5° |
| C3 | C6 | C7 | H10 | 51.1° | 149.5° |
| N3 | N2 | C8 | C9 | 2.2° | 0.3° |
| N2 | N3 | C10 | C11 | 179.4° | 179.9° |
| N2 | N3 | C10 | C9 | 1.6° | 0.4° |
| N3 | N2 | C7 | H9 | 63.2° | 175.0° |
| N3 | N2 | C7 | H10 | 178.2° | 65.0° |
| N3 | N2 | C8 | H11 | 177.8° | 179.8° |
| C8 | N2 | N3 | C10 | 2.4° | 0.5° |
| N2 | C8 | C9 | H11 | 180.0° | 179.9° |
| N2 | C8 | C9 | C10 | 1.1° | 0.0° |
| C8 | N2 | C7 | H9 | 107.0° | 5.3° |
| C8 | N2 | C7 | H10 | 11.7° | 114.6° |
| N2 | C8 | C9 | H12 | 178.9° | 180.0° |
| N3 | C10 | C9 | C8 | 0.4° | 0.3° |
| N3 | C10 | C11 | C9 | 178.8° | 179.6° |
| N3 | C10 | C9 | H12 | 179.6° | 179.7° |
| N3 | C10 | C11 | H13 | 0.0° | 89.7° |
| N3 | C10 | C11 | H14 | 120.0° | 30.3° |
| N3 | C10 | C11 | H15 | 120.0° | 150.3° |
| N1 | C3 | C2 | C1 | 7.0° | 90.0° |
| N1 | C3 | C2 | H4 | 113.7° | 30.0° |
| N1 | C3 | C2 | H5 | 127.6° | 149.9° |
| C3 | C2 | C1 | H4 | 120.7° | 120.0° |
| C3 | C2 | C1 | H5 | 120.7° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.0° | 120.0° |
| C8 | C9 | C10 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 0.7° | 0.1° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H15 | 120.0° | 119.9° |
| C10 | C9 | C8 | H11 | 178.9° | 179.9° |
| C9 | C10 | C11 | H13 | 178.8° | 90.0° |
| C9 | C10 | C11 | H14 | 58.8° | 150.0° |
| C9 | C10 | C11 | H15 | 61.2° | 30.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.3° | 60.0° |
| H1 | C1 | C2 | H5 | 59.4° | 180.0° |
| H2 | C1 | C2 | H4 | 179.3° | 180.0° |
| H2 | C1 | C2 | H5 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 60.7° | 60.0° |
| H3 | C1 | C2 | H5 | 179.3° | 60.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.1° |
| H11 | C8 | C9 | H12 | 1.1° | 0.1° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
