JSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N5 | sing | 1.39Å | 1.39Å | |
| N2 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C8 | sing | 1.40Å | 1.41Å | |
| N6 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C14 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.50Å | |
| C9 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 120.0° | 119.0° |
| N2 | C1 | N5 | 120.0° | 120.6° |
| C1 | N2 | C4 | 120.1° | 120.7° |
| C3 | C1 | N5 | 120.0° | 120.5° |
| C1 | C3 | C7 | 118.0° | 118.3° |
| C1 | C3 | H7 | 121.0° | 120.9° |
| C1 | N5 | C8 | 117.4° | 120.0° |
| C1 | N5 | H8 | 121.3° | 120.0° |
| N2 | C4 | N6 | 121.2° | 121.8° |
| N2 | C4 | H1 | 119.4° | 119.0° |
| C3 | C7 | N6 | 117.8° | 119.2° |
| C3 | C7 | C14 | 121.8° | 120.4° |
| C7 | C3 | H7 | 121.0° | 120.8° |
| C4 | N6 | C7 | 122.9° | 121.1° |
| N6 | C4 | H1 | 119.4° | 119.1° |
| N5 | C8 | C10 | 119.5° | 120.1° |
| N5 | C8 | C11 | 120.6° | 120.1° |
| C8 | N5 | H8 | 121.3° | 120.1° |
| N6 | C7 | C14 | 120.4° | 120.4° |
| C7 | C14 | H11 | 109.5° | 109.4° |
| C7 | C14 | H12 | 109.5° | 109.4° |
| C7 | C14 | H13 | 109.5° | 109.5° |
| C10 | C8 | C11 | 119.9° | 119.8° |
| C8 | C10 | C13 | 120.1° | 119.9° |
| C8 | C10 | H2 | 120.0° | 120.0° |
| C8 | C11 | C12 | 120.0° | 119.9° |
| C8 | C11 | H9 | 120.0° | 120.0° |
| C13 | C9 | C15 | 119.4° | 120.0° |
| C13 | C9 | C12 | 120.7° | 120.1° |
| C9 | C13 | C10 | 119.5° | 120.1° |
| C9 | C13 | H3 | 120.2° | 120.0° |
| C15 | C9 | C12 | 119.9° | 119.9° |
| C9 | C15 | H4 | 109.5° | 109.5° |
| C9 | C15 | H5 | 109.5° | 109.5° |
| C9 | C15 | H6 | 109.5° | 109.4° |
| C9 | C12 | C11 | 119.7° | 120.1° |
| C9 | C12 | H10 | 120.1° | 119.9° |
| C13 | C10 | H2 | 119.9° | 120.1° |
| C10 | C13 | H3 | 120.2° | 119.9° |
| C12 | C11 | H9 | 120.0° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | N5 | 180.0° | 179.5° |
| N2 | C1 | C3 | C7 | 0.2° | 0.8° |
| C1 | N2 | C4 | N6 | 0.4° | 0.0° |
| N2 | C1 | N5 | C8 | 155.1° | 6.2° |
| C1 | N2 | C4 | H1 | 179.6° | 179.8° |
| N2 | C1 | C3 | H7 | 179.8° | 180.0° |
| N2 | C1 | N5 | H8 | 24.8° | 173.7° |
| C3 | C1 | N2 | C4 | 0.4° | 0.5° |
| C1 | C3 | C7 | H7 | 180.0° | 179.1° |
| C3 | C1 | N5 | C8 | 24.9° | 174.3° |
| C1 | C3 | C7 | N6 | 0.0° | 0.6° |
| C1 | C3 | C7 | C14 | 179.6° | 179.5° |
| C3 | C1 | N5 | H8 | 155.2° | 5.7° |
| N5 | C1 | N2 | C4 | 179.6° | 180.0° |
| N5 | C1 | C3 | C7 | 179.8° | 179.7° |
| C1 | N5 | C8 | H8 | 180.0° | 180.0° |
| C1 | N5 | C8 | C10 | 92.2° | 32.7° |
| C1 | N5 | C8 | C11 | 86.1° | 147.0° |
| N5 | C1 | C3 | H7 | 0.2° | 0.6° |
| N2 | C4 | N6 | H1 | 180.0° | 179.8° |
| N2 | C4 | N6 | C7 | 0.1° | 0.2° |
| C3 | C7 | N6 | C4 | 0.1° | 0.1° |
| C3 | C7 | N6 | C14 | 179.6° | 179.9° |
| C3 | C7 | C14 | H11 | 179.6° | 90.1° |
| C3 | C7 | C14 | H12 | 60.4° | 150.0° |
| C3 | C7 | C14 | H13 | 59.6° | 29.9° |
| C4 | N6 | C7 | C14 | 179.5° | 180.0° |
| N5 | C8 | C10 | C11 | 178.3° | 179.7° |
| N5 | C8 | C10 | C13 | 179.2° | 179.7° |
| N5 | C8 | C11 | C12 | 179.3° | 179.7° |
| N5 | C8 | C10 | H2 | 0.9° | 0.3° |
| N5 | C8 | C11 | H9 | 0.7° | 0.3° |
| C7 | N6 | C4 | H1 | 179.9° | 180.0° |
| N6 | C7 | C3 | H7 | 180.0° | 179.7° |
| N6 | C7 | C14 | H11 | 0.0° | 90.0° |
| N6 | C7 | C14 | H12 | 120.0° | 29.9° |
| N6 | C7 | C14 | H13 | 120.0° | 150.0° |
| C14 | C7 | C3 | H7 | 0.4° | 0.4° |
| C7 | C14 | H11 | H12 | 120.0° | 119.9° |
| C7 | C14 | H11 | H13 | 120.0° | 120.0° |
| C7 | C14 | H12 | H13 | 120.0° | 120.0° |
| C8 | C10 | C13 | C9 | 0.2° | 0.0° |
| C8 | C10 | C13 | H2 | 180.0° | 180.0° |
| C10 | C8 | C11 | C12 | 0.9° | 0.0° |
| C8 | C10 | C13 | H3 | 179.9° | 180.0° |
| C10 | C8 | N5 | H8 | 87.7° | 147.3° |
| C10 | C8 | C11 | H9 | 179.0° | 180.0° |
| C8 | C11 | C12 | C9 | 0.4° | 0.0° |
| C11 | C8 | C10 | C13 | 0.8° | 0.0° |
| C8 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C8 | C10 | H2 | 179.2° | 180.0° |
| C11 | C8 | N5 | H8 | 93.9° | 32.9° |
| C8 | C11 | C12 | H10 | 179.6° | 180.0° |
| C13 | C9 | C15 | C12 | 179.6° | 180.0° |
| C9 | C13 | C10 | H3 | 180.0° | 180.0° |
| C13 | C9 | C12 | C11 | 0.3° | 0.0° |
| C9 | C13 | C10 | H2 | 179.9° | 180.0° |
| C13 | C9 | C15 | H4 | 90.2° | 90.0° |
| C13 | C9 | C15 | H5 | 149.8° | 150.0° |
| C13 | C9 | C15 | H6 | 29.8° | 30.0° |
| C13 | C9 | C12 | H10 | 179.7° | 180.0° |
| C15 | C9 | C13 | C10 | 180.0° | 180.0° |
| C15 | C9 | C12 | C11 | 179.9° | 180.0° |
| C15 | C9 | C13 | H3 | 0.0° | 0.0° |
| C9 | C15 | H4 | H5 | 120.0° | 120.1° |
| C9 | C15 | H4 | H6 | 120.0° | 120.0° |
| C9 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C9 | C12 | H10 | 0.1° | 0.1° |
| C12 | C9 | C13 | C10 | 0.4° | 0.0° |
| C9 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C9 | C13 | H3 | 179.6° | 180.0° |
| C12 | C9 | C15 | H4 | 90.2° | 90.0° |
| C12 | C9 | C15 | H5 | 29.8° | 30.1° |
| C12 | C9 | C15 | H6 | 149.8° | 150.0° |
| C9 | C12 | C11 | H9 | 179.6° | 180.0° |
| H2 | C10 | C13 | H3 | 0.1° | 0.0° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.4° | 0.0° |
| H11 | C14 | H12 | H13 | 119.9° | 120.1° |
