J5C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C6 | sing | 1.51Å | 1.53Å | |
| N13 | C9 | doub | 1.28Å | 1.47Å | |
| N13 | C12 | sing | 1.47Å | 1.44Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C9 | N10 | sing | 1.36Å | 1.47Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| O15 | C5 | sing | 1.36Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.54Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| O15 | H14 | sing | 0.97Å | 0.95Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C6 | C7 | 119.9° | 120.0° |
| C14 | C6 | C5 | 119.9° | 120.1° |
| C6 | C14 | H11 | 109.5° | 109.5° |
| C6 | C14 | H12 | 109.4° | 109.5° |
| C6 | C14 | H13 | 109.5° | 109.5° |
| C9 | N13 | C12 | 108.1° | 110.2° |
| N13 | C9 | C8 | 125.9° | 122.8° |
| N13 | C9 | N10 | 108.1° | 114.5° |
| N13 | C12 | C11 | 107.8° | 103.8° |
| N13 | C12 | H9 | 109.9° | 110.7° |
| N13 | C12 | H25 | 109.9° | 110.5° |
| C9 | C8 | C7 | 109.7° | 109.5° |
| C8 | C9 | N10 | 126.0° | 122.7° |
| C9 | C8 | H5 | 109.4° | 109.5° |
| C9 | C8 | H6 | 109.4° | 109.5° |
| C8 | C7 | C6 | 119.8° | 120.0° |
| C8 | C7 | C2 | 120.4° | 120.0° |
| C7 | C8 | H5 | 109.4° | 109.4° |
| C7 | C8 | H6 | 109.4° | 109.4° |
| C9 | N10 | C11 | 108.2° | 108.4° |
| C9 | N10 | H7 | 125.9° | 125.9° |
| C12 | C11 | N10 | 107.8° | 103.0° |
| C12 | C11 | H8 | 109.9° | 110.7° |
| C11 | C12 | H9 | 109.9° | 110.6° |
| C12 | C11 | H24 | 109.9° | 110.8° |
| C11 | C12 | H25 | 109.9° | 110.6° |
| C7 | C6 | C5 | 120.2° | 119.9° |
| C6 | C7 | C2 | 119.8° | 120.1° |
| C6 | C5 | O15 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C7 | C2 | C1 | 120.2° | 120.0° |
| C7 | C2 | C3 | 120.0° | 120.1° |
| C11 | N10 | H7 | 125.9° | 125.8° |
| N10 | C11 | H8 | 109.9° | 110.7° |
| N10 | C11 | H24 | 109.9° | 110.7° |
| O15 | C5 | C4 | 120.0° | 120.0° |
| C5 | O15 | H14 | 109.5° | 114.0° |
| C5 | C4 | C3 | 119.4° | 119.9° |
| C5 | C4 | C16 | 119.2° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C3 | C4 | C16 | 121.4° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C4 | C16 | C19 | 109.1° | 109.5° |
| C4 | C16 | C18 | 109.0° | 109.5° |
| C4 | C16 | C17 | 111.9° | 109.5° |
| C19 | C16 | C18 | 109.0° | 109.5° |
| C19 | C16 | C17 | 108.7° | 109.4° |
| C16 | C19 | H21 | 109.5° | 109.5° |
| C16 | C19 | H22 | 109.4° | 109.5° |
| C16 | C19 | H23 | 109.5° | 109.5° |
| C18 | C16 | C17 | 109.0° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C16 | C18 | H19 | 109.4° | 109.5° |
| C16 | C18 | H20 | 109.5° | 109.5° |
| C16 | C17 | H15 | 109.5° | 109.4° |
| C16 | C17 | H16 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H8 | C11 | H24 | 109.5° | 110.7° |
| H9 | C12 | H25 | 109.5° | 110.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.4° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C6 | C7 | C8 | 0.1° | 0.6° |
| C14 | C6 | C7 | C5 | 179.9° | 179.4° |
| C14 | C6 | C7 | C2 | 179.9° | 180.0° |
| C14 | C6 | C5 | O15 | 0.1° | 0.3° |
| C14 | C6 | C5 | C4 | 180.0° | 179.7° |
| C6 | C14 | H11 | H12 | 120.0° | 120.0° |
| C6 | C14 | H11 | H13 | 120.0° | 120.0° |
| C6 | C14 | H12 | H13 | 120.0° | 120.0° |
| N13 | C9 | C8 | N10 | 180.0° | 179.8° |
| N13 | C9 | C8 | C7 | 171.7° | 0.3° |
| C9 | N13 | C12 | C11 | 0.0° | 0.4° |
| N13 | C9 | N10 | C11 | 0.0° | 0.2° |
| N13 | C9 | C8 | H5 | 51.6° | 120.2° |
| N13 | C9 | C8 | H6 | 68.3° | 119.7° |
| N13 | C9 | N10 | H7 | 180.0° | 179.7° |
| C9 | N13 | C12 | H9 | 119.8° | 118.3° |
| C9 | N13 | C12 | H25 | 119.7° | 118.9° |
| C12 | N13 | C9 | C8 | 180.0° | 179.8° |
| C12 | N13 | C9 | N10 | 0.0° | 0.4° |
| N13 | C12 | C11 | H9 | 119.7° | 118.7° |
| N13 | C12 | C11 | H25 | 119.7° | 118.5° |
| N13 | C12 | C11 | N10 | 0.0° | 0.2° |
| N13 | C12 | C11 | H8 | 119.7° | 118.6° |
| N13 | C12 | H9 | H25 | 120.7° | 122.7° |
| N13 | C12 | C11 | H24 | 119.7° | 118.3° |
| C9 | C8 | C7 | H5 | 120.1° | 120.0° |
| C9 | C8 | C7 | H6 | 120.0° | 120.0° |
| C9 | C8 | C7 | C6 | 126.1° | 90.0° |
| C9 | C8 | C7 | C2 | 53.7° | 90.6° |
| C8 | C9 | N10 | C11 | 180.0° | 180.0° |
| C9 | C8 | H5 | H6 | 119.9° | 120.1° |
| C8 | C9 | N10 | H7 | 0.0° | 0.0° |
| C7 | C8 | C9 | N10 | 8.3° | 180.0° |
| C8 | C7 | C6 | C2 | 179.9° | 179.5° |
| C8 | C7 | C6 | C5 | 180.0° | 180.0° |
| C8 | C7 | C2 | C1 | 0.2° | 0.3° |
| C8 | C7 | C2 | C3 | 180.0° | 180.0° |
| C7 | C8 | H5 | H6 | 119.9° | 120.0° |
| C9 | N10 | C11 | C12 | 0.0° | 0.0° |
| C9 | N10 | C11 | H7 | 180.0° | 180.0° |
| N10 | C9 | C8 | H5 | 128.4° | 60.0° |
| N10 | C9 | C8 | H6 | 111.7° | 60.0° |
| C9 | N10 | C11 | H8 | 119.8° | 118.4° |
| C9 | N10 | C11 | H24 | 119.7° | 118.5° |
| C12 | C11 | N10 | H8 | 119.8° | 118.3° |
| C12 | C11 | N10 | H24 | 119.7° | 118.6° |
| C12 | C11 | N10 | H7 | 180.0° | 180.0° |
| C12 | C11 | H8 | H24 | 120.8° | 123.3° |
| C11 | C12 | H9 | H25 | 120.8° | 122.8° |
| C7 | C6 | C5 | O15 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.0° | 0.2° |
| C6 | C7 | C2 | C1 | 180.0° | 179.7° |
| C6 | C7 | C2 | C3 | 0.1° | 0.6° |
| C6 | C7 | C8 | H5 | 113.8° | 150.0° |
| C6 | C7 | C8 | H6 | 6.1° | 30.0° |
| C7 | C6 | C14 | H11 | 90.0° | 90.0° |
| C7 | C6 | C14 | H12 | 150.0° | 150.0° |
| C7 | C6 | C14 | H13 | 30.0° | 30.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C6 | C5 | O15 | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | C16 | 179.9° | 180.0° |
| C5 | C6 | C14 | H11 | 90.0° | 90.5° |
| C5 | C6 | C14 | H12 | 30.0° | 29.4° |
| C5 | C6 | C14 | H13 | 150.0° | 149.5° |
| C6 | C5 | O15 | H14 | 180.0° | 90.0° |
| C7 | C2 | C1 | C3 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.0° | 0.3° |
| C7 | C2 | C1 | H1 | 89.9° | 90.2° |
| C7 | C2 | C1 | H2 | 150.0° | 29.7° |
| C7 | C2 | C1 | H3 | 30.1° | 149.7° |
| C7 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C7 | C8 | H5 | 66.3° | 29.5° |
| C2 | C7 | C8 | H6 | 173.7° | 149.4° |
| N10 | C11 | H8 | H24 | 120.8° | 123.1° |
| N10 | C11 | C12 | H9 | 119.8° | 118.5° |
| N10 | C11 | C12 | H25 | 119.7° | 118.7° |
| O15 | C5 | C4 | C3 | 179.9° | 180.0° |
| O15 | C5 | C4 | C16 | 0.0° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C16 | 179.8° | 179.9° |
| C5 | C4 | C16 | C19 | 48.9° | 60.0° |
| C5 | C4 | C16 | C18 | 70.1° | 180.0° |
| C5 | C4 | C16 | C17 | 169.3° | 59.9° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | O15 | H14 | 0.0° | 90.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| 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 | C3 | H4 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C16 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 89.9° | 90.1° |
| C3 | C2 | C1 | H2 | 30.1° | 150.0° |
| C3 | C2 | C1 | H3 | 150.0° | 30.0° |
| C3 | C4 | C16 | C19 | 131.3° | 120.0° |
| C3 | C4 | C16 | C18 | 109.8° | 0.0° |
| C3 | C4 | C16 | C17 | 10.9° | 120.0° |
| C4 | C16 | C19 | C18 | 118.9° | 120.0° |
| C4 | C16 | C19 | C17 | 122.3° | 120.0° |
| C4 | C16 | C18 | C17 | 122.4° | 120.1° |
| C16 | C4 | C3 | H4 | 0.1° | 0.0° |
| C4 | C16 | C17 | H15 | 180.0° | 60.0° |
| C4 | C16 | C17 | H16 | 60.0° | 180.0° |
| C4 | C16 | C17 | H17 | 60.0° | 59.9° |
| C4 | C16 | C18 | H18 | 180.0° | 60.0° |
| C4 | C16 | C18 | H19 | 60.0° | 180.0° |
| C4 | C16 | C18 | H20 | 60.0° | 60.0° |
| C4 | C16 | C19 | H21 | 180.0° | 60.0° |
| C4 | C16 | C19 | H22 | 60.0° | 180.0° |
| C4 | C16 | C19 | H23 | 60.0° | 60.0° |
| C19 | C16 | C18 | C17 | 118.6° | 119.9° |
| C19 | C16 | C17 | H15 | 59.4° | 180.0° |
| C19 | C16 | C17 | H16 | 179.4° | 60.0° |
| C19 | C16 | C17 | H17 | 60.6° | 60.0° |
| C19 | C16 | C18 | H18 | 61.0° | 60.0° |
| C19 | C16 | C18 | H19 | 59.0° | 60.0° |
| C19 | C16 | C18 | H20 | 179.0° | 180.0° |
| C16 | C19 | H21 | H22 | 120.0° | 120.1° |
| C16 | C19 | H21 | H23 | 120.0° | 120.0° |
| C16 | C19 | H22 | H23 | 120.0° | 120.0° |
| C18 | C16 | C17 | H15 | 59.4° | 60.0° |
| C18 | C16 | C17 | H16 | 60.6° | 59.9° |
| C18 | C16 | C17 | H17 | 179.4° | 180.0° |
| C16 | C18 | H18 | H19 | 120.0° | 120.0° |
| C16 | C18 | H18 | H20 | 120.0° | 120.0° |
| C16 | C18 | H19 | H20 | 120.0° | 120.0° |
| C18 | C16 | C19 | H21 | 61.1° | 180.0° |
| C18 | C16 | C19 | H22 | 179.0° | 60.0° |
| C18 | C16 | C19 | H23 | 58.9° | 60.1° |
| C16 | C17 | H15 | H16 | 120.0° | 120.0° |
| C16 | C17 | H15 | H17 | 120.0° | 120.0° |
| C16 | C17 | H16 | H17 | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 57.6° | 180.0° |
| C17 | C16 | C18 | H19 | 177.6° | 60.0° |
| C17 | C16 | C18 | H20 | 62.4° | 60.0° |
| C17 | C16 | C19 | H21 | 57.7° | 60.0° |
| C17 | C16 | C19 | H22 | 62.3° | 60.0° |
| C17 | C16 | C19 | H23 | 177.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | N10 | C11 | H8 | 60.2° | 61.7° |
| H7 | N10 | C11 | H24 | 60.3° | 61.4° |
| H8 | C11 | C12 | H9 | 0.0° | 0.2° |
| H8 | C11 | C12 | H25 | 120.5° | 122.9° |
| H9 | C12 | C11 | H24 | 120.5° | 123.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
| H21 | C19 | H22 | H23 | 120.0° | 119.9° |
| H24 | C11 | C12 | H25 | 0.0° | 0.3° |
