J3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.47Å | |
| C21 | C19 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.34Å | 1.32Å | |
| C19 | C20 | doub | 1.35Å | 1.37Å | Aromatic |
| C19 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| N7 | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | N5 | sing | 1.40Å | 1.38Å | |
| C9 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C12 | sing | 1.39Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N3 | sing | 1.39Å | 1.37Å | |
| C16 | N3 | sing | 1.47Å | 1.46Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| C15 | N4 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N4 | C14 | sing | 1.47Å | 1.46Å | |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.3° | 120.2° |
| C5 | C6 | C1 | 119.8° | 120.3° |
| C6 | C5 | H4 | 119.9° | 119.9° |
| C5 | C6 | H5 | 120.1° | 119.9° |
| C5 | C4 | C3 | 121.0° | 119.8° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| C6 | C1 | C2 | 120.1° | 120.2° |
| C1 | C6 | H5 | 120.1° | 119.8° |
| C6 | C1 | H11 | 119.9° | 119.9° |
| C4 | C3 | C2 | 117.7° | 119.7° |
| C4 | C3 | C7 | 121.0° | 120.2° |
| C3 | C4 | H1 | 119.5° | 120.1° |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C2 | C1 | H11 | 120.0° | 119.9° |
| C1 | C2 | H12 | 119.5° | 120.1° |
| C2 | C3 | C7 | 121.3° | 120.2° |
| C3 | C2 | H12 | 119.5° | 120.0° |
| C3 | C7 | C8 | 126.0° | 120.0° |
| C3 | C7 | H7 | 117.0° | 120.0° |
| C21 | C19 | C20 | 131.5° | 126.0° |
| C21 | C19 | N7 | 121.6° | 126.1° |
| C19 | C21 | H24 | 109.5° | 109.5° |
| C19 | C21 | H25 | 109.5° | 109.5° |
| C19 | C21 | H26 | 109.5° | 109.5° |
| C7 | C8 | C9 | 126.6° | 120.1° |
| C8 | C7 | H7 | 117.0° | 120.0° |
| C7 | C8 | H8 | 116.7° | 120.0° |
| C20 | C19 | N7 | 106.8° | 107.9° |
| C19 | C20 | C18 | 105.2° | 107.8° |
| C19 | C20 | H23 | 127.4° | 126.1° |
| C19 | N7 | N6 | 112.4° | 108.0° |
| C19 | N7 | H13 | 123.8° | 126.0° |
| C20 | C18 | N6 | 110.8° | 108.1° |
| C20 | C18 | N5 | 128.4° | 126.0° |
| C18 | C20 | H23 | 127.4° | 126.1° |
| C8 | C9 | N2 | 119.7° | 119.2° |
| C8 | C9 | N1 | 115.2° | 119.2° |
| C9 | C8 | H8 | 116.7° | 120.0° |
| N7 | N6 | C18 | 104.7° | 108.2° |
| N6 | N7 | H13 | 123.8° | 126.0° |
| C9 | N2 | C12 | 117.6° | 120.8° |
| N2 | C9 | N1 | 125.2° | 121.6° |
| N2 | C12 | N5 | 119.0° | 120.5° |
| N2 | C12 | C11 | 121.1° | 119.1° |
| N6 | C18 | N5 | 120.8° | 126.0° |
| C18 | N5 | C12 | 129.5° | 120.0° |
| C18 | N5 | H21 | 115.2° | 120.0° |
| C9 | N1 | C10 | 118.2° | 120.8° |
| N5 | C12 | C11 | 119.8° | 120.4° |
| C12 | N5 | H21 | 115.2° | 120.0° |
| C12 | C11 | C10 | 118.0° | 118.5° |
| C12 | C11 | H6 | 121.0° | 120.7° |
| N1 | C10 | C11 | 119.8° | 119.2° |
| N1 | C10 | N3 | 117.0° | 120.4° |
| C11 | C10 | N3 | 123.2° | 120.4° |
| C10 | C11 | H6 | 121.0° | 120.8° |
| C10 | N3 | C16 | 122.3° | 111.0° |
| C10 | N3 | C13 | 124.0° | 111.0° |
| N3 | C16 | C15 | 111.5° | 109.4° |
| C16 | N3 | C13 | 113.6° | 110.8° |
| N3 | C16 | H16 | 108.9° | 109.5° |
| N3 | C16 | H17 | 109.0° | 109.5° |
| C16 | C15 | N4 | 111.2° | 109.3° |
| C16 | C15 | H14 | 109.0° | 109.5° |
| C16 | C15 | H15 | 109.0° | 109.6° |
| C15 | C16 | H16 | 109.0° | 109.5° |
| C15 | C16 | H17 | 108.9° | 109.5° |
| N3 | C13 | C14 | 112.1° | 109.4° |
| N3 | C13 | H9 | 108.8° | 109.5° |
| N3 | C13 | H10 | 108.8° | 109.5° |
| C15 | N4 | C14 | 109.3° | 110.9° |
| C15 | N4 | C17 | 111.0° | 111.0° |
| N4 | C15 | H14 | 109.1° | 109.5° |
| N4 | C15 | H15 | 109.0° | 109.5° |
| C13 | C14 | N4 | 111.5° | 109.4° |
| C13 | C14 | H2 | 109.0° | 109.5° |
| C13 | C14 | H3 | 108.9° | 109.5° |
| C14 | C13 | H9 | 108.8° | 109.5° |
| C14 | C13 | H10 | 108.8° | 109.5° |
| C14 | N4 | C17 | 111.3° | 111.0° |
| N4 | C14 | H2 | 108.9° | 109.4° |
| N4 | C14 | H3 | 109.0° | 109.5° |
| N4 | C17 | H18 | 109.5° | 109.5° |
| N4 | C17 | H19 | 109.5° | 109.5° |
| N4 | C17 | H20 | 109.5° | 109.4° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.4° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H24 | C21 | H25 | 109.5° | 109.4° |
| H24 | C21 | H26 | 109.4° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C6 | C5 | C4 | H1 | 179.6° | 179.7° |
| C5 | C6 | C1 | H11 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | C7 | 179.7° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | H11 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.6° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | H12 | 179.3° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.6° |
| C4 | C3 | C2 | C7 | 178.8° | 179.9° |
| C4 | C3 | C7 | C8 | 143.3° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C3 | C7 | H7 | 36.7° | 0.0° |
| C4 | C3 | C2 | H12 | 178.9° | 180.0° |
| C1 | C2 | C3 | H12 | 180.0° | 179.3° |
| C1 | C2 | C3 | C7 | 179.9° | 179.5° |
| C2 | C1 | C6 | H5 | 179.9° | 179.7° |
| C2 | C3 | C7 | C8 | 35.4° | 0.1° |
| C2 | C3 | C4 | H1 | 179.0° | 180.0° |
| C2 | C3 | C7 | H7 | 144.6° | 179.9° |
| C3 | C2 | C1 | H11 | 179.2° | 179.7° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 177.0° | 175.0° |
| C7 | C3 | C4 | H1 | 0.3° | 0.1° |
| C3 | C7 | C8 | H8 | 3.0° | 5.0° |
| C7 | C3 | C2 | H12 | 0.1° | 0.1° |
| C21 | C19 | C20 | N7 | 179.2° | 179.6° |
| C21 | C19 | C20 | C18 | 179.3° | 180.0° |
| C21 | C19 | N7 | N6 | 179.8° | 179.9° |
| C21 | C19 | C20 | H23 | 0.7° | 0.4° |
| C19 | C21 | H24 | H25 | 120.0° | 120.0° |
| C19 | C21 | H24 | H26 | 120.0° | 120.0° |
| C19 | C21 | H25 | H26 | 120.0° | 120.0° |
| C21 | C19 | N7 | H13 | 0.2° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | N2 | 10.5° | 6.1° |
| C7 | C8 | C9 | N1 | 169.6° | 174.5° |
| C19 | C20 | C18 | H23 | 180.0° | 179.6° |
| C20 | C19 | N7 | N6 | 0.9° | 0.3° |
| C19 | C20 | C18 | N6 | 1.7° | 0.4° |
| C19 | C20 | C18 | N5 | 179.0° | 179.8° |
| C20 | C19 | C21 | H24 | 89.4° | 90.0° |
| C20 | C19 | C21 | H25 | 150.5° | 150.0° |
| C20 | C19 | C21 | H26 | 30.5° | 29.9° |
| C20 | C19 | N7 | H13 | 179.1° | 179.8° |
| N7 | C19 | C20 | C18 | 1.5° | 0.5° |
| C19 | N7 | N6 | H13 | 180.0° | 179.9° |
| C19 | N7 | N6 | C18 | 0.1° | 0.0° |
| N7 | C19 | C20 | H23 | 178.4° | 180.0° |
| N7 | C19 | C21 | H24 | 89.6° | 90.5° |
| N7 | C19 | C21 | H25 | 30.4° | 29.5° |
| N7 | C19 | C21 | H26 | 150.4° | 149.6° |
| C20 | C18 | N6 | N7 | 1.1° | 0.2° |
| C20 | C18 | N6 | N5 | 177.6° | 179.7° |
| C20 | C18 | N5 | C12 | 10.2° | 5.2° |
| C20 | C18 | N5 | H21 | 169.8° | 174.8° |
| C8 | C9 | N2 | N1 | 179.9° | 179.4° |
| C8 | C9 | N2 | C12 | 178.5° | 179.7° |
| C8 | C9 | N1 | C10 | 179.7° | 180.0° |
| C9 | C8 | C7 | H7 | 3.0° | 5.1° |
| N7 | N6 | C18 | N5 | 178.7° | 180.0° |
| C9 | N2 | C12 | N5 | 179.3° | 179.5° |
| C9 | N2 | C12 | C11 | 2.4° | 0.6° |
| N2 | C9 | N1 | C10 | 0.4° | 0.6° |
| N2 | C9 | C8 | H8 | 169.5° | 174.0° |
| N2 | C12 | N5 | C18 | 10.8° | 5.7° |
| C12 | N2 | C9 | N1 | 1.5° | 0.9° |
| N2 | C12 | N5 | C11 | 178.3° | 179.9° |
| N2 | C12 | C11 | C10 | 2.2° | 0.0° |
| N2 | C12 | C11 | H6 | 177.8° | 179.7° |
| N2 | C12 | N5 | H21 | 169.2° | 174.3° |
| N6 | C18 | N5 | C12 | 172.7° | 175.1° |
| N6 | C18 | N5 | H21 | 7.3° | 4.9° |
| N6 | C18 | C20 | H23 | 178.3° | 180.0° |
| C18 | N6 | N7 | H13 | 179.8° | 180.0° |
| C18 | N5 | C12 | H21 | 180.0° | 179.9° |
| C18 | N5 | C12 | C11 | 170.9° | 174.2° |
| N5 | C18 | C20 | H23 | 1.0° | 0.3° |
| C9 | N1 | C10 | C11 | 0.1° | 0.0° |
| C9 | N1 | C10 | N3 | 178.5° | 180.0° |
| N1 | C9 | C8 | H8 | 10.4° | 5.4° |
| N5 | C12 | C11 | C10 | 179.5° | 179.9° |
| N5 | C12 | C11 | H6 | 0.5° | 0.2° |
| C12 | C11 | C10 | N1 | 1.0° | 0.3° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | N3 | 179.3° | 179.8° |
| C11 | C12 | N5 | H21 | 9.1° | 5.8° |
| N1 | C10 | C11 | N3 | 178.2° | 180.0° |
| N1 | C10 | N3 | C16 | 10.4° | 123.8° |
| N1 | C10 | N3 | C13 | 174.1° | 0.0° |
| N1 | C10 | C11 | H6 | 179.0° | 180.0° |
| C11 | C10 | N3 | C16 | 167.8° | 56.2° |
| C11 | C10 | N3 | C13 | 7.6° | 180.0° |
| C10 | N3 | C16 | C13 | 175.9° | 123.9° |
| C10 | N3 | C16 | C15 | 141.1° | 176.8° |
| C10 | N3 | C13 | C14 | 130.0° | 176.8° |
| N3 | C10 | C11 | H6 | 0.7° | 0.0° |
| C10 | N3 | C13 | H9 | 9.6° | 63.2° |
| C10 | N3 | C13 | H10 | 109.6° | 56.9° |
| C10 | N3 | C16 | H16 | 98.5° | 63.2° |
| C10 | N3 | C16 | H17 | 20.8° | 56.9° |
| N3 | C16 | C15 | H16 | 120.3° | 120.0° |
| N3 | C16 | C15 | H17 | 120.3° | 120.0° |
| N3 | C16 | C15 | N4 | 15.3° | 58.4° |
| C16 | N3 | C13 | C14 | 54.2° | 59.3° |
| C16 | N3 | C13 | H9 | 174.6° | 60.7° |
| C16 | N3 | C13 | H10 | 66.2° | 179.3° |
| N3 | C16 | C15 | H14 | 104.9° | 61.6° |
| N3 | C16 | C15 | H15 | 135.6° | 178.4° |
| N3 | C16 | H16 | H17 | 119.1° | 120.0° |
| C15 | C16 | N3 | C13 | 43.0° | 59.3° |
| C16 | C15 | N4 | H14 | 120.2° | 120.0° |
| C16 | C15 | N4 | H15 | 120.2° | 120.0° |
| C16 | C15 | N4 | C14 | 64.0° | 59.3° |
| C16 | C15 | N4 | C17 | 172.8° | 64.6° |
| C16 | C15 | H14 | H15 | 119.2° | 120.1° |
| C15 | C16 | H16 | H17 | 119.0° | 120.0° |
| N3 | C13 | C14 | H9 | 120.4° | 120.0° |
| N3 | C13 | C14 | H10 | 120.4° | 119.9° |
| N3 | C13 | C14 | N4 | 4.9° | 58.5° |
| N3 | C13 | C14 | H2 | 115.4° | 61.5° |
| N3 | C13 | C14 | H3 | 125.2° | 178.4° |
| N3 | C13 | H9 | H10 | 118.8° | 120.0° |
| C13 | N3 | C16 | H16 | 77.3° | 60.7° |
| C13 | N3 | C16 | H17 | 163.3° | 179.3° |
| C15 | N4 | C14 | C13 | 52.5° | 59.3° |
| C15 | N4 | C14 | C17 | 123.0° | 123.8° |
| C15 | N4 | C14 | H2 | 172.9° | 60.6° |
| C15 | N4 | C14 | H3 | 67.8° | 179.3° |
| N4 | C15 | H14 | H15 | 119.2° | 120.0° |
| N4 | C15 | C16 | H16 | 135.6° | 61.6° |
| N4 | C15 | C16 | H17 | 105.0° | 178.3° |
| C15 | N4 | C17 | H18 | 180.0° | 63.8° |
| C15 | N4 | C17 | H19 | 60.0° | 56.2° |
| C15 | N4 | C17 | H20 | 60.0° | 176.2° |
| C13 | C14 | N4 | H2 | 120.3° | 120.0° |
| C13 | C14 | N4 | H3 | 120.3° | 120.0° |
| C13 | C14 | N4 | C17 | 175.5° | 64.5° |
| C13 | C14 | H2 | H3 | 119.0° | 120.1° |
| C14 | C13 | H9 | H10 | 118.8° | 120.0° |
| N4 | C14 | H2 | H3 | 119.1° | 120.0° |
| N4 | C14 | C13 | H9 | 125.3° | 61.6° |
| N4 | C14 | C13 | H10 | 115.5° | 178.4° |
| C14 | N4 | C15 | H14 | 56.2° | 60.7° |
| C14 | N4 | C15 | H15 | 175.7° | 179.3° |
| C14 | N4 | C17 | H18 | 58.0° | 60.0° |
| C14 | N4 | C17 | H19 | 62.0° | 180.0° |
| C14 | N4 | C17 | H20 | 178.0° | 60.0° |
| C17 | N4 | C14 | H2 | 64.2° | 175.5° |
| C17 | N4 | C14 | H3 | 55.2° | 55.5° |
| C17 | N4 | C15 | H14 | 66.9° | 175.5° |
| C17 | N4 | C15 | H15 | 52.6° | 55.4° |
| N4 | C17 | H18 | H19 | 120.0° | 120.1° |
| N4 | C17 | H18 | H20 | 120.0° | 119.9° |
| N4 | C17 | H19 | H20 | 120.0° | 120.0° |
| H1 | C4 | C5 | H4 | 0.4° | 0.3° |
| H2 | C14 | C13 | H9 | 5.0° | 178.5° |
| H2 | C14 | C13 | H10 | 124.2° | 58.4° |
| H3 | C14 | C13 | H9 | 114.4° | 58.4° |
| H3 | C14 | C13 | H10 | 4.8° | 61.7° |
| H4 | C5 | C6 | H5 | 0.0° | 0.0° |
| H5 | C6 | C1 | H11 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 176.9° | 175.0° |
| H11 | C1 | C2 | H12 | 0.7° | 0.4° |
| H14 | C15 | C16 | H16 | 15.4° | 178.4° |
| H14 | C15 | C16 | H17 | 134.8° | 58.4° |
| H15 | C15 | C16 | H16 | 104.1° | 58.4° |
| H15 | C15 | C16 | H17 | 15.3° | 61.7° |
| H18 | C17 | H19 | H20 | 120.0° | 119.9° |
| H24 | C21 | H25 | H26 | 119.9° | 120.0° |
