JC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C8 | O1 | sing | 1.36Å | 1.37Å | |
| C8 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.36Å | 1.38Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N2 | sing | 1.48Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | C19 | sing | 1.48Å | 1.52Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H27 | sing | 1.01Å | 1.00Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 110.8° | 109.5° |
| C6 | N1 | H27 | 109.5° | 111.0° |
| C6 | N1 | H11 | 109.5° | 111.0° |
| N1 | C6 | H9 | 109.1° | 109.5° |
| N1 | C6 | H8 | 109.2° | 109.5° |
| C6 | C5 | C7 | 120.2° | 119.9° |
| C6 | C5 | C4 | 120.6° | 120.0° |
| C5 | C6 | H9 | 109.1° | 109.5° |
| C5 | C6 | H8 | 109.1° | 109.4° |
| C7 | C5 | C4 | 118.9° | 120.1° |
| C5 | C7 | C8 | 120.2° | 120.0° |
| C5 | C7 | H12 | 119.9° | 120.0° |
| C5 | C4 | C2 | 122.0° | 120.2° |
| C5 | C4 | H7 | 119.0° | 119.9° |
| C7 | C8 | O1 | 124.7° | 120.1° |
| C7 | C8 | C1 | 120.0° | 119.9° |
| C8 | C7 | H12 | 119.9° | 120.0° |
| C4 | C2 | C1 | 117.9° | 120.0° |
| C4 | C2 | C3 | 120.3° | 120.0° |
| C2 | C4 | H7 | 119.0° | 119.9° |
| C | O | C1 | 115.2° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O1 | C8 | C1 | 115.2° | 120.0° |
| C8 | O1 | C9 | 117.6° | 117.0° |
| C8 | C1 | C2 | 120.9° | 119.8° |
| C8 | C1 | O | 119.9° | 120.1° |
| C1 | C2 | C3 | 121.8° | 120.0° |
| C2 | C1 | O | 119.2° | 120.1° |
| C2 | C3 | N | 110.5° | 109.5° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| O1 | C9 | C10 | 107.3° | 109.4° |
| O1 | C9 | H13 | 110.0° | 109.5° |
| O1 | C9 | H14 | 110.0° | 109.5° |
| C9 | C10 | C11 | 113.4° | 109.4° |
| C9 | C10 | H15 | 108.5° | 109.4° |
| C9 | C10 | H16 | 108.5° | 109.5° |
| C10 | C9 | H13 | 110.0° | 109.4° |
| C10 | C9 | H14 | 110.0° | 109.5° |
| C3 | N | H5 | 109.5° | 111.0° |
| C3 | N | H6 | 109.4° | 111.0° |
| N | C3 | H3 | 109.2° | 109.4° |
| N | C3 | H4 | 109.2° | 109.5° |
| C10 | C11 | N2 | 115.1° | 109.5° |
| C11 | C10 | H15 | 108.5° | 109.5° |
| C11 | C10 | H16 | 108.5° | 109.5° |
| C10 | C11 | H17 | 108.0° | 109.5° |
| C10 | C11 | H18 | 108.0° | 109.5° |
| C13 | C12 | N2 | 102.6° | 105.7° |
| C12 | C13 | C14 | 129.7° | 131.8° |
| C12 | C13 | C18 | 110.6° | 108.2° |
| C13 | C12 | H20 | 111.2° | 110.2° |
| C13 | C12 | H19 | 111.1° | 110.2° |
| C12 | N2 | C11 | 112.2° | 111.0° |
| C12 | N2 | C19 | 107.5° | 103.9° |
| N2 | C12 | H20 | 111.1° | 110.2° |
| N2 | C12 | H19 | 111.2° | 110.2° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C13 | C14 | H21 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C14 | C15 | H22 | 119.9° | 120.1° |
| C15 | C14 | H21 | 119.9° | 120.0° |
| C13 | C18 | C19 | 110.8° | 108.3° |
| C13 | C18 | C17 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C16 | C15 | H22 | 119.9° | 120.0° |
| C15 | C16 | H23 | 120.0° | 120.0° |
| C11 | N2 | C19 | 113.0° | 111.0° |
| N2 | C11 | H17 | 108.1° | 109.4° |
| N2 | C11 | H18 | 108.1° | 109.5° |
| N2 | C19 | C18 | 102.5° | 105.7° |
| N2 | C19 | H25 | 111.2° | 110.2° |
| N2 | C19 | H26 | 111.2° | 110.3° |
| C19 | C18 | C17 | 129.1° | 131.8° |
| C18 | C19 | H25 | 111.2° | 110.2° |
| C18 | C19 | H26 | 111.2° | 110.2° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H24 | 120.0° | 120.0° |
| C16 | C17 | H24 | 120.0° | 120.0° |
| C17 | C16 | H23 | 120.0° | 120.0° |
| H27 | N1 | H11 | 109.5° | 110.9° |
| H9 | C6 | H8 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H5 | N | H6 | 109.5° | 110.9° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H20 | C12 | H19 | 109.5° | 110.2° |
| H25 | C19 | H26 | 109.5° | 110.2° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H9 | 120.2° | 120.1° |
| N1 | C6 | C5 | H8 | 120.2° | 120.0° |
| N1 | C6 | C5 | C7 | 92.1° | 90.0° |
| N1 | C6 | C5 | C4 | 93.8° | 90.0° |
| C6 | N1 | H27 | H11 | 120.0° | 123.9° |
| N1 | C6 | H9 | H8 | 119.4° | 120.0° |
| C6 | C5 | C7 | C4 | 174.1° | 180.0° |
| C6 | C5 | C7 | C8 | 171.6° | 180.0° |
| C6 | C5 | C4 | C2 | 171.6° | 180.0° |
| C5 | C6 | N1 | H27 | 180.0° | 180.0° |
| C5 | C6 | N1 | H11 | 60.0° | 56.1° |
| C6 | C5 | C4 | H7 | 8.4° | 0.3° |
| C5 | C6 | H9 | H8 | 119.4° | 119.9° |
| C6 | C5 | C7 | H12 | 8.4° | 0.0° |
| C5 | C7 | C8 | H12 | 180.0° | 180.0° |
| C7 | C5 | C4 | C2 | 2.5° | 0.0° |
| C5 | C7 | C8 | O1 | 177.2° | 180.0° |
| C5 | C7 | C8 | C1 | 0.5° | 0.1° |
| C7 | C5 | C4 | H7 | 177.5° | 179.7° |
| C7 | C5 | C6 | H9 | 147.7° | 30.0° |
| C7 | C5 | C6 | H8 | 28.1° | 150.0° |
| C4 | C5 | C7 | C8 | 2.5° | 0.0° |
| C5 | C4 | C2 | H7 | 180.0° | 179.7° |
| C5 | C4 | C2 | C1 | 0.4° | 0.0° |
| C5 | C4 | C2 | C3 | 177.9° | 179.7° |
| C4 | C5 | C6 | H9 | 26.4° | 150.0° |
| C4 | C5 | C6 | H8 | 146.0° | 30.0° |
| C4 | C5 | C7 | H12 | 177.5° | 180.0° |
| C7 | C8 | O1 | C1 | 177.8° | 179.9° |
| C7 | C8 | C1 | C2 | 1.6° | 0.1° |
| C7 | C8 | O1 | C9 | 24.1° | 0.1° |
| C7 | C8 | C1 | O | 175.6° | 180.0° |
| C4 | C2 | C1 | C8 | 1.7° | 0.0° |
| C4 | C2 | C1 | C3 | 178.3° | 179.8° |
| C4 | C2 | C1 | O | 175.6° | 180.0° |
| C4 | C2 | C3 | N | 64.0° | 100.1° |
| C4 | C2 | C3 | H3 | 175.9° | 140.0° |
| C4 | C2 | C3 | H4 | 56.2° | 20.0° |
| C | O | C1 | C8 | 90.5° | 90.0° |
| C | O | C1 | C2 | 92.2° | 90.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O1 | C8 | C1 | C2 | 179.5° | 180.0° |
| O1 | C8 | C1 | O | 2.3° | 0.1° |
| C8 | O1 | C9 | C10 | 165.6° | 179.9° |
| O1 | C8 | C7 | H12 | 2.8° | 0.1° |
| C8 | O1 | C9 | H13 | 45.9° | 60.0° |
| C8 | O1 | C9 | H14 | 74.7° | 60.0° |
| C8 | C1 | C2 | O | 177.3° | 180.0° |
| C8 | C1 | C2 | C3 | 180.0° | 179.7° |
| C1 | C8 | O1 | C9 | 153.6° | 180.0° |
| C1 | C8 | C7 | H12 | 179.5° | 180.0° |
| C1 | C2 | C3 | N | 114.3° | 79.7° |
| C1 | C2 | C4 | H7 | 179.5° | 179.7° |
| C1 | C2 | C3 | H3 | 5.8° | 40.3° |
| C1 | C2 | C3 | H4 | 125.5° | 160.2° |
| C3 | C2 | C1 | O | 2.7° | 0.2° |
| C2 | C3 | N | H3 | 120.1° | 120.0° |
| C2 | C3 | N | H4 | 120.2° | 120.1° |
| C3 | C2 | C4 | H7 | 2.1° | 0.1° |
| C2 | C3 | N | H5 | 180.0° | 56.1° |
| C2 | C3 | N | H6 | 60.0° | 180.0° |
| C2 | C3 | H3 | H4 | 119.5° | 120.0° |
| O1 | C9 | C10 | H13 | 119.7° | 120.0° |
| O1 | C9 | C10 | H14 | 119.7° | 120.0° |
| O1 | C9 | C10 | C11 | 59.3° | 180.0° |
| O1 | C9 | C10 | H15 | 179.9° | 60.0° |
| O1 | C9 | C10 | H16 | 61.3° | 60.0° |
| O1 | C9 | H13 | H14 | 121.0° | 120.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| C9 | C10 | C11 | H15 | 120.6° | 119.9° |
| C9 | C10 | C11 | H16 | 120.6° | 120.0° |
| C9 | C10 | C11 | N2 | 68.0° | 180.0° |
| C9 | C10 | H15 | H16 | 118.2° | 120.0° |
| C9 | C10 | C11 | H17 | 52.8° | 60.0° |
| C9 | C10 | C11 | H18 | 171.2° | 60.0° |
| C10 | C9 | H13 | H14 | 121.0° | 120.0° |
| C3 | N | H5 | H6 | 120.0° | 123.9° |
| N | C3 | H3 | H4 | 119.5° | 120.0° |
| C10 | C11 | N2 | C12 | 63.2° | 170.0° |
| C10 | C11 | N2 | H17 | 120.8° | 120.0° |
| C10 | C11 | N2 | H18 | 120.8° | 120.0° |
| C10 | C11 | N2 | C19 | 175.1° | 74.9° |
| C11 | C10 | H15 | H16 | 118.2° | 120.0° |
| C10 | C11 | H17 | H18 | 117.4° | 120.1° |
| C11 | C10 | C9 | H13 | 60.4° | 60.0° |
| C11 | C10 | C9 | H14 | 179.0° | 60.0° |
| C13 | C12 | N2 | H20 | 118.9° | 119.0° |
| C13 | C12 | N2 | H19 | 118.9° | 119.0° |
| C12 | C13 | C14 | C18 | 179.5° | 179.7° |
| C12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C13 | C12 | N2 | C11 | 148.6° | 91.8° |
| C13 | C12 | N2 | C19 | 23.8° | 27.6° |
| C12 | C13 | C18 | C19 | 1.1° | 0.0° |
| C12 | C13 | C18 | C17 | 179.7° | 180.0° |
| C13 | C12 | H20 | H19 | 123.2° | 121.8° |
| C12 | C13 | C14 | H21 | 0.6° | 0.3° |
| N2 | C12 | C13 | C14 | 165.0° | 162.8° |
| N2 | C12 | C13 | C18 | 15.4° | 17.5° |
| C12 | N2 | C11 | C19 | 121.7° | 115.1° |
| C12 | N2 | C19 | C18 | 23.1° | 27.6° |
| C12 | N2 | C11 | H17 | 176.0° | 70.0° |
| C12 | N2 | C11 | H18 | 57.6° | 49.9° |
| N2 | C12 | H20 | H19 | 123.2° | 121.9° |
| C12 | N2 | C19 | H25 | 142.0° | 146.7° |
| C12 | N2 | C19 | H26 | 95.8° | 91.4° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C19 | 179.3° | 179.8° |
| C14 | C13 | C18 | C17 | 0.1° | 0.3° |
| C13 | C14 | C15 | H22 | 179.6° | 179.7° |
| C14 | C13 | C12 | H20 | 46.1° | 78.2° |
| C14 | C13 | C12 | H19 | 76.1° | 43.7° |
| C15 | C14 | C13 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | H22 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | H23 | 179.6° | 179.8° |
| C13 | C18 | C19 | N2 | 13.7° | 17.5° |
| C13 | C18 | C19 | C17 | 179.2° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.5° |
| C13 | C18 | C17 | H24 | 180.0° | 180.0° |
| C18 | C13 | C12 | H20 | 134.3° | 101.6° |
| C18 | C13 | C12 | H19 | 103.5° | 136.6° |
| C18 | C13 | C14 | H21 | 179.9° | 180.0° |
| C13 | C18 | C19 | H25 | 132.6° | 136.6° |
| C13 | C18 | C19 | H26 | 105.1° | 101.6° |
| C15 | C16 | C17 | C18 | 0.2° | 0.5° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | H24 | 179.8° | 180.0° |
| C16 | C15 | C14 | H21 | 179.6° | 180.0° |
| C11 | N2 | C19 | C18 | 147.5° | 91.8° |
| N2 | C11 | C10 | H15 | 171.4° | 60.0° |
| N2 | C11 | C10 | H16 | 52.6° | 60.0° |
| N2 | C11 | H17 | H18 | 117.5° | 120.0° |
| C11 | N2 | C12 | H20 | 92.5° | 149.2° |
| C11 | N2 | C12 | H19 | 29.7° | 27.2° |
| C11 | N2 | C19 | H25 | 93.6° | 27.3° |
| C11 | N2 | C19 | H26 | 28.6° | 149.2° |
| N2 | C19 | C18 | H25 | 118.9° | 119.1° |
| N2 | C19 | C18 | H26 | 118.9° | 119.1° |
| N2 | C19 | C18 | C17 | 165.4° | 162.5° |
| C19 | N2 | C11 | H17 | 54.3° | 45.0° |
| C19 | N2 | C11 | H18 | 64.1° | 165.0° |
| C19 | N2 | C12 | H20 | 142.7° | 91.4° |
| C19 | N2 | C12 | H19 | 95.1° | 146.7° |
| N2 | C19 | H25 | H26 | 123.2° | 121.9° |
| C19 | C18 | C17 | C16 | 179.1° | 179.5° |
| C19 | C18 | C17 | H24 | 0.9° | 0.0° |
| C18 | C19 | H25 | H26 | 123.2° | 121.8° |
| C18 | C17 | C16 | H24 | 180.0° | 179.5° |
| C18 | C17 | C16 | H23 | 179.8° | 179.5° |
| C17 | C18 | C19 | H25 | 46.5° | 43.4° |
| C17 | C18 | C19 | H26 | 75.7° | 78.5° |
| C17 | C16 | C15 | H22 | 179.5° | 180.0° |
| H27 | N1 | C6 | H9 | 59.8° | 60.0° |
| H27 | N1 | C6 | H8 | 59.8° | 60.1° |
| H11 | N1 | C6 | H9 | 60.2° | 63.9° |
| H11 | N1 | C6 | H8 | 179.8° | 176.1° |
| H15 | C10 | C11 | H17 | 67.8° | 59.9° |
| H15 | C10 | C11 | H18 | 50.6° | 180.0° |
| H15 | C10 | C9 | H13 | 60.2° | 180.0° |
| H15 | C10 | C9 | H14 | 60.4° | 60.0° |
| H16 | C10 | C11 | H17 | 173.4° | 180.0° |
| H16 | C10 | C11 | H18 | 68.2° | 60.0° |
| H16 | C10 | C9 | H13 | 179.0° | 60.0° |
| H16 | C10 | C9 | H14 | 58.4° | 180.0° |
| H22 | C15 | C14 | H21 | 0.4° | 0.3° |
| H22 | C15 | C16 | H23 | 0.5° | 0.0° |
| H24 | C17 | C16 | H23 | 0.2° | 0.1° |
| H5 | N | C3 | H3 | 59.9° | 176.1° |
| H5 | N | C3 | H4 | 59.8° | 64.0° |
| H6 | N | C3 | H3 | 179.9° | 60.0° |
| H6 | N | C3 | H4 | 60.2° | 59.9° |
| H2 | C | H1 | H | 120.0° | 120.0° |
