JYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | O9 | sing | 1.36Å | 1.41Å | |
| N3 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C5 | N8 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | N13 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C11 | sing | 1.43Å | 1.44Å | |
| C7 | C12 | sing | 1.46Å | 1.45Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C11 | N21 | trip | 1.14Å | 1.17Å | |
| C12 | N13 | sing | 1.38Å | 1.43Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.43Å | Aromatic |
| N13 | C14 | sing | 1.35Å | 1.41Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.48Å | |
| N15 | C16 | sing | 1.34Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.1° | 119.5° |
| C1 | C2 | N3 | 122.9° | 121.2° |
| C1 | C2 | O9 | 117.7° | 119.4° |
| C2 | C1 | H11 | 120.0° | 120.2° |
| C1 | C4 | C5 | 117.6° | 118.6° |
| C1 | C4 | H1 | 121.2° | 120.7° |
| C4 | C1 | H11 | 120.0° | 120.3° |
| N3 | C2 | O9 | 119.3° | 119.4° |
| C2 | N3 | C6 | 117.0° | 121.7° |
| C2 | O9 | C10 | 120.9° | 117.0° |
| N3 | C6 | C5 | 124.1° | 120.2° |
| N3 | C6 | N13 | 116.3° | 120.2° |
| C4 | C5 | C6 | 118.2° | 118.8° |
| C4 | C5 | N8 | 119.3° | 119.9° |
| C5 | C4 | H1 | 121.2° | 120.7° |
| C6 | C5 | N8 | 122.4° | 121.3° |
| C5 | C6 | N13 | 119.6° | 119.6° |
| C5 | N8 | C7 | 117.5° | 121.5° |
| C6 | N13 | C12 | 118.9° | 118.8° |
| C6 | N13 | C14 | 133.2° | 134.2° |
| N8 | C7 | C11 | 118.0° | 120.1° |
| N8 | C7 | C12 | 124.7° | 119.7° |
| C11 | C7 | C12 | 117.2° | 120.2° |
| C7 | C11 | N21 | 177.5° | 179.9° |
| C7 | C12 | N13 | 116.6° | 119.2° |
| C7 | C12 | C16 | 138.7° | 134.4° |
| O9 | C10 | H2 | 109.5° | 109.4° |
| O9 | C10 | H3 | 109.5° | 109.5° |
| O9 | C10 | H4 | 109.4° | 109.4° |
| N13 | C12 | C16 | 104.7° | 106.5° |
| C12 | N13 | C14 | 107.9° | 107.0° |
| C12 | C16 | N15 | 108.7° | 107.7° |
| C12 | C16 | C17 | 128.8° | 126.1° |
| N13 | C14 | N15 | 109.7° | 109.0° |
| N13 | C14 | C18 | 126.0° | 125.5° |
| N15 | C14 | C18 | 124.4° | 125.5° |
| C14 | N15 | C16 | 108.7° | 109.8° |
| C14 | C18 | C19 | 106.9° | 109.4° |
| C14 | C18 | H12 | 110.1° | 109.5° |
| C14 | C18 | H13 | 110.1° | 109.5° |
| N15 | C16 | C17 | 122.6° | 126.2° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C18 | C19 | C20 | 106.8° | 109.5° |
| C19 | C18 | H12 | 110.1° | 109.5° |
| C19 | C18 | H13 | 110.1° | 109.5° |
| C18 | C19 | H14 | 110.1° | 109.5° |
| C18 | C19 | H15 | 110.1° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| C20 | C19 | H14 | 110.1° | 109.4° |
| C20 | C19 | H15 | 110.2° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H5 | C17 | H7 | 109.4° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H11 | 180.0° | 180.0° |
| C1 | C2 | N3 | O9 | 178.4° | 179.9° |
| C1 | C2 | N3 | C6 | 2.2° | 0.0° |
| C2 | C1 | C4 | C5 | 1.0° | 0.0° |
| C1 | C2 | O9 | C10 | 173.9° | 180.0° |
| C2 | C1 | C4 | H1 | 179.0° | 180.0° |
| C4 | C1 | C2 | N3 | 0.2° | 0.0° |
| C4 | C1 | C2 | O9 | 178.7° | 180.0° |
| C1 | C4 | C5 | H1 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.2° | 0.0° |
| C1 | C4 | C5 | N8 | 180.0° | 179.9° |
| C2 | N3 | C6 | C5 | 3.1° | 0.0° |
| C2 | N3 | C6 | N13 | 178.6° | 180.0° |
| N3 | C2 | O9 | C10 | 7.6° | 0.0° |
| N3 | C2 | C1 | H11 | 179.8° | 180.0° |
| O9 | C2 | N3 | C6 | 179.4° | 179.9° |
| C2 | O9 | C10 | H2 | 180.0° | 60.0° |
| C2 | O9 | C10 | H3 | 60.0° | 180.0° |
| C2 | O9 | C10 | H4 | 60.0° | 60.0° |
| O9 | C2 | C1 | H11 | 1.3° | 0.0° |
| N3 | C6 | C5 | C4 | 1.9° | 0.0° |
| N3 | C6 | C5 | N13 | 178.3° | 179.9° |
| N3 | C6 | C5 | N8 | 177.9° | 180.0° |
| N3 | C6 | N13 | C12 | 178.5° | 180.0° |
| N3 | C6 | N13 | C14 | 3.0° | 0.1° |
| C4 | C5 | C6 | N8 | 179.8° | 179.9° |
| C4 | C5 | C6 | N13 | 179.8° | 180.0° |
| C4 | C5 | N8 | C7 | 178.8° | 180.0° |
| C5 | C4 | C1 | H11 | 179.1° | 180.0° |
| C6 | C5 | N8 | C7 | 1.4° | 0.0° |
| C5 | C6 | N13 | C12 | 3.1° | 0.1° |
| C5 | C6 | N13 | C14 | 175.4° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| N8 | C5 | C6 | N13 | 0.4° | 0.1° |
| C5 | N8 | C7 | C11 | 178.4° | 179.9° |
| C5 | N8 | C7 | C12 | 1.1° | 0.0° |
| N8 | C5 | C4 | H1 | 0.0° | 0.1° |
| C6 | N13 | C12 | C7 | 5.2° | 0.0° |
| C6 | N13 | C12 | C14 | 178.8° | 179.9° |
| C6 | N13 | C12 | C16 | 175.9° | 180.0° |
| C6 | N13 | C14 | N15 | 177.9° | 180.0° |
| C6 | N13 | C14 | C18 | 2.1° | 0.1° |
| N8 | C7 | C11 | C12 | 179.5° | 179.9° |
| N8 | C7 | C11 | N21 | 34.3° | 125.6° |
| N8 | C7 | C12 | N13 | 4.4° | 0.0° |
| N8 | C7 | C12 | C16 | 177.2° | 180.0° |
| C11 | C7 | C12 | N13 | 175.1° | 179.9° |
| C11 | C7 | C12 | C16 | 3.4° | 0.1° |
| C12 | C7 | C11 | N21 | 145.2° | 54.5° |
| C7 | C12 | N13 | C16 | 178.9° | 180.0° |
| C7 | C12 | N13 | C14 | 173.7° | 180.0° |
| C7 | C12 | C16 | N15 | 173.3° | 180.0° |
| C7 | C12 | C16 | C17 | 6.7° | 0.0° |
| O9 | C10 | H2 | H3 | 120.0° | 120.0° |
| O9 | C10 | H2 | H4 | 120.0° | 119.9° |
| O9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C12 | N13 | C14 | N15 | 3.5° | 0.0° |
| C12 | N13 | C14 | C18 | 176.5° | 180.0° |
| N13 | C12 | C16 | N15 | 5.3° | 0.0° |
| N13 | C12 | C16 | C17 | 174.7° | 180.0° |
| C16 | C12 | N13 | C14 | 5.3° | 0.0° |
| C12 | C16 | N15 | C14 | 3.3° | 0.0° |
| C12 | C16 | N15 | C17 | 180.0° | 180.0° |
| C12 | C16 | C17 | H5 | 179.9° | 90.1° |
| C12 | C16 | C17 | H6 | 60.0° | 150.0° |
| C12 | C16 | C17 | H7 | 59.9° | 30.0° |
| N13 | C14 | N15 | C18 | 180.0° | 180.0° |
| N13 | C14 | N15 | C16 | 0.1° | 0.0° |
| N13 | C14 | C18 | C19 | 87.5° | 90.0° |
| N13 | C14 | C18 | H12 | 152.9° | 150.0° |
| N13 | C14 | C18 | H13 | 32.1° | 29.9° |
| C14 | N15 | C16 | C17 | 176.6° | 180.0° |
| N15 | C14 | C18 | C19 | 92.5° | 90.0° |
| N15 | C14 | C18 | H12 | 27.2° | 29.9° |
| N15 | C14 | C18 | H13 | 148.0° | 150.0° |
| C18 | C14 | N15 | C16 | 179.8° | 180.0° |
| C14 | C18 | C19 | H12 | 119.6° | 120.0° |
| C14 | C18 | C19 | H13 | 119.6° | 120.0° |
| C14 | C18 | C19 | C20 | 164.5° | 180.0° |
| C14 | C18 | H12 | H13 | 121.1° | 120.0° |
| C14 | C18 | C19 | H14 | 76.0° | 60.0° |
| C14 | C18 | C19 | H15 | 44.9° | 60.0° |
| N15 | C16 | C17 | H5 | 0.0° | 90.0° |
| N15 | C16 | C17 | H6 | 120.0° | 29.9° |
| N15 | C16 | C17 | H7 | 120.0° | 149.9° |
| C16 | C17 | H5 | H6 | 120.1° | 119.9° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C18 | C19 | C20 | H14 | 119.6° | 120.0° |
| C18 | C19 | C20 | H15 | 119.6° | 120.0° |
| C18 | C19 | C20 | H8 | 180.0° | 60.0° |
| C18 | C19 | C20 | H9 | 60.0° | 60.0° |
| C18 | C19 | C20 | H10 | 60.0° | 180.0° |
| C19 | C18 | H12 | H13 | 121.2° | 120.0° |
| C18 | C19 | H14 | H15 | 121.2° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C19 | C18 | H12 | 44.9° | 60.0° |
| C20 | C19 | C18 | H13 | 76.0° | 60.0° |
| C20 | C19 | H14 | H15 | 121.3° | 120.0° |
| H1 | C4 | C1 | H11 | 1.0° | 0.0° |
| H2 | C10 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | H6 | H7 | 119.9° | 120.1° |
| H8 | C20 | H9 | H10 | 119.9° | 120.0° |
| H8 | C20 | C19 | H14 | 60.4° | 60.0° |
| H8 | C20 | C19 | H15 | 60.4° | 179.9° |
| H9 | C20 | C19 | H14 | 179.6° | 179.9° |
| H9 | C20 | C19 | H15 | 59.6° | 60.0° |
| H10 | C20 | C19 | H14 | 59.6° | 60.0° |
| H10 | C20 | C19 | H15 | 179.6° | 60.0° |
| H12 | C18 | C19 | H14 | 164.4° | 60.0° |
| H12 | C18 | C19 | H15 | 74.7° | 179.9° |
| H13 | C18 | C19 | H14 | 43.6° | 180.0° |
| H13 | C18 | C19 | H15 | 164.4° | 59.9° |
