YBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C11 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | N2 | doub | 1.34Å | 1.36Å | Aromatic |
| C12 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.40Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C6 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | O1 | doub | 1.21Å | 1.25Å | |
| 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 | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C11 | C10 | 117.6° | 120.1° |
| CL1 | C11 | C12 | 123.3° | 120.2° |
| C11 | C10 | C9 | 120.6° | 121.0° |
| C10 | C11 | C12 | 119.0° | 119.7° |
| C11 | C10 | H11 | 119.7° | 119.5° |
| C10 | C9 | C8 | 121.5° | 120.9° |
| C10 | C9 | H10 | 119.3° | 119.6° |
| C9 | C10 | H11 | 119.7° | 119.5° |
| C11 | C12 | N2 | 120.3° | 121.0° |
| C11 | C12 | C7 | 119.7° | 119.1° |
| C9 | C8 | C7 | 120.4° | 119.7° |
| C9 | C8 | H9 | 119.8° | 120.1° |
| C8 | C9 | H10 | 119.3° | 119.6° |
| N2 | C12 | C7 | 120.0° | 119.9° |
| C12 | N2 | C4 | 118.3° | 121.2° |
| C12 | C7 | C8 | 118.9° | 119.6° |
| C12 | C7 | C6 | 120.0° | 119.1° |
| C8 | C7 | C6 | 121.1° | 121.3° |
| C7 | C8 | H9 | 119.8° | 120.2° |
| N2 | C4 | N1 | 114.4° | 119.2° |
| N2 | C4 | C5 | 125.1° | 121.6° |
| C7 | C6 | C5 | 119.6° | 118.2° |
| C7 | C6 | H8 | 120.2° | 120.9° |
| N1 | C4 | C5 | 120.4° | 119.2° |
| C4 | N1 | C3 | 126.5° | 120.0° |
| C4 | N1 | H6 | 116.7° | 120.0° |
| C4 | C5 | C6 | 117.0° | 119.9° |
| C4 | C5 | H7 | 121.5° | 120.0° |
| N1 | C3 | C2 | 115.9° | 120.0° |
| N1 | C3 | O1 | 123.6° | 120.0° |
| C3 | N1 | H6 | 116.7° | 120.0° |
| C1 | C2 | C3 | 114.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C1 | C2 | H5 | 108.1° | 109.5° |
| C6 | C5 | H7 | 121.5° | 120.1° |
| C5 | C6 | H8 | 120.2° | 120.9° |
| C2 | C3 | O1 | 120.6° | 120.0° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C3 | C2 | H5 | 108.1° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C11 | C10 | C12 | 175.2° | 180.0° |
| CL1 | C11 | C10 | C9 | 176.8° | 180.0° |
| CL1 | C11 | C12 | N2 | 4.9° | 0.2° |
| CL1 | C11 | C12 | C7 | 177.2° | 180.0° |
| CL1 | C11 | C10 | H11 | 3.2° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | N2 | 179.9° | 179.8° |
| C10 | C11 | C12 | C7 | 2.3° | 0.0° |
| C11 | C10 | C9 | H10 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H9 | 179.5° | 180.0° |
| C11 | C12 | N2 | C7 | 177.9° | 179.8° |
| C11 | C12 | C7 | C8 | 2.1° | 0.1° |
| C11 | C12 | N2 | C4 | 179.7° | 179.8° |
| C11 | C12 | C7 | C6 | 179.4° | 180.0° |
| C12 | C11 | C10 | H11 | 178.4° | 180.0° |
| C9 | C8 | C7 | C12 | 1.2° | 0.0° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.4° | 180.0° |
| C8 | C9 | C10 | H11 | 179.3° | 180.0° |
| N2 | C12 | C7 | C8 | 180.0° | 179.7° |
| N2 | C12 | C7 | C6 | 2.8° | 0.2° |
| C12 | N2 | C4 | N1 | 177.6° | 179.7° |
| C12 | N2 | C4 | C5 | 0.3° | 0.4° |
| C12 | C7 | C8 | C6 | 177.2° | 179.9° |
| C7 | C12 | N2 | C4 | 1.9° | 0.4° |
| C12 | C7 | C6 | C5 | 2.1° | 0.0° |
| C12 | C7 | C6 | H8 | 177.9° | 180.0° |
| C12 | C7 | C8 | H9 | 178.8° | 180.0° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| C8 | C7 | C6 | H8 | 0.7° | 0.0° |
| C7 | C8 | C9 | H10 | 179.6° | 180.0° |
| N2 | C4 | N1 | C5 | 177.4° | 179.8° |
| N2 | C4 | N1 | C3 | 140.8° | 4.9° |
| N2 | C4 | C5 | C6 | 0.3° | 0.2° |
| N2 | C4 | N1 | H6 | 39.2° | 175.2° |
| N2 | C4 | C5 | H7 | 179.7° | 179.8° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 1.6° | 0.1° |
| C4 | N1 | C3 | H6 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 176.8° | 180.0° |
| C4 | N1 | C3 | C2 | 176.1° | 174.9° |
| C4 | N1 | C3 | O1 | 2.2° | 5.2° |
| N1 | C4 | C5 | H7 | 3.2° | 0.0° |
| C5 | C4 | N1 | C3 | 36.6° | 174.9° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | N1 | H6 | 143.4° | 5.0° |
| C4 | C5 | C6 | H8 | 179.4° | 179.9° |
| N1 | C3 | C2 | C1 | 19.2° | 180.0° |
| N1 | C3 | C2 | O1 | 178.3° | 179.9° |
| N1 | C3 | C2 | H4 | 140.0° | 59.9° |
| N1 | C3 | C2 | H5 | 101.6° | 60.0° |
| C1 | C2 | C3 | H4 | 120.8° | 120.1° |
| C1 | C2 | C3 | H5 | 120.8° | 120.0° |
| C1 | C2 | C3 | O1 | 159.1° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.6° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 117.6° | 119.9° |
| C2 | C3 | N1 | H6 | 4.0° | 5.0° |
| O1 | C3 | C2 | H4 | 38.3° | 120.0° |
| O1 | C3 | C2 | H5 | 80.1° | 120.0° |
| O1 | C3 | N1 | H6 | 177.8° | 174.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.2° | 180.0° |
| H1 | C1 | C2 | H5 | 59.2° | 60.0° |
| H2 | C1 | C2 | H4 | 60.8° | 60.0° |
| H2 | C1 | C2 | H5 | 179.2° | 60.0° |
| H3 | C1 | C2 | H4 | 179.2° | 60.0° |
| H3 | C1 | C2 | H5 | 60.8° | 180.0° |
| H7 | C5 | C6 | H8 | 0.6° | 0.0° |
| H9 | C8 | C9 | H10 | 0.4° | 0.0° |
| H10 | C9 | C10 | H11 | 0.7° | 0.1° |
