JG9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C1 | N5 | sing | 1.36Å | 1.45Å | Aromatic |
| C1 | C12 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | C13 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| N5 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| N7 | C8 | sing | 1.34Å | 1.31Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | N16 | sing | 1.35Å | 1.41Å | Aromatic |
| C15 | N19 | doub | 1.30Å | 1.33Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.43Å | Aromatic |
| N16 | C20 | sing | 1.46Å | 1.50Å | |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.47Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 117.9° | 120.6° |
| C2 | C1 | C12 | 125.3° | 119.7° |
| C1 | C2 | C3 | 119.6° | 120.3° |
| C1 | C2 | C13 | 122.1° | 119.8° |
| N5 | C1 | C12 | 116.8° | 119.7° |
| C1 | N5 | C6 | 123.3° | 120.4° |
| C1 | N5 | C9 | 132.5° | 132.6° |
| C1 | C12 | H20 | 109.5° | 109.5° |
| C1 | C12 | H21 | 109.4° | 109.4° |
| C1 | C12 | H22 | 109.5° | 109.5° |
| C3 | C2 | C13 | 118.3° | 119.9° |
| C2 | C3 | C4 | 122.6° | 119.7° |
| C2 | C3 | H18 | 118.7° | 120.2° |
| C2 | C13 | C14 | 109.5° | 109.5° |
| C2 | C13 | H7 | 109.5° | 109.5° |
| C2 | C13 | H8 | 109.5° | 109.4° |
| C3 | C4 | C6 | 118.7° | 119.4° |
| C4 | C3 | H18 | 118.7° | 120.2° |
| C3 | C4 | H19 | 120.6° | 120.3° |
| C4 | C6 | N5 | 117.7° | 119.6° |
| C4 | C6 | N7 | 130.3° | 132.4° |
| C6 | C4 | H19 | 120.6° | 120.3° |
| C6 | N5 | C9 | 104.1° | 107.0° |
| N5 | C6 | N7 | 112.0° | 108.0° |
| N5 | C9 | C8 | 104.7° | 107.2° |
| N5 | C9 | C10 | 123.1° | 126.4° |
| C6 | N7 | C8 | 106.3° | 109.2° |
| N7 | C8 | C9 | 112.9° | 108.6° |
| N7 | C8 | C11 | 115.7° | 125.7° |
| C9 | C8 | C11 | 131.5° | 125.7° |
| C8 | C9 | C10 | 132.2° | 126.4° |
| C8 | C11 | H4 | 109.5° | 109.4° |
| C8 | C11 | H5 | 109.5° | 109.5° |
| C8 | C11 | H6 | 109.4° | 109.5° |
| C9 | C10 | H1 | 109.5° | 109.4° |
| C9 | C10 | H2 | 109.4° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C13 | C14 | C15 | 106.4° | 109.4° |
| C14 | C13 | H7 | 109.5° | 109.5° |
| C14 | C13 | H8 | 109.5° | 109.5° |
| C13 | C14 | H23 | 110.2° | 109.5° |
| C13 | C14 | H24 | 110.2° | 109.5° |
| C14 | C15 | N16 | 121.9° | 125.5° |
| C14 | C15 | N19 | 125.6° | 125.5° |
| C15 | C14 | H23 | 110.3° | 109.5° |
| C15 | C14 | H24 | 110.3° | 109.5° |
| N16 | C15 | N19 | 112.5° | 109.0° |
| C15 | N16 | C17 | 105.8° | 107.4° |
| C15 | N16 | C20 | 126.8° | 126.3° |
| C15 | N19 | C18 | 104.5° | 109.2° |
| C17 | N16 | C20 | 127.4° | 126.3° |
| N16 | C17 | C18 | 104.9° | 106.7° |
| N16 | C17 | H9 | 127.5° | 126.6° |
| N16 | C20 | H10 | 109.5° | 109.4° |
| N16 | C20 | H11 | 109.4° | 109.5° |
| N16 | C20 | H12 | 109.5° | 109.5° |
| C17 | C18 | N19 | 112.2° | 107.7° |
| C17 | C18 | C21 | 124.5° | 126.1° |
| C18 | C17 | H9 | 127.6° | 126.7° |
| N19 | C18 | C21 | 123.2° | 126.1° |
| C18 | C21 | C22 | 121.7° | 120.1° |
| C18 | C21 | C26 | 120.6° | 120.1° |
| C22 | C21 | C26 | 117.7° | 119.8° |
| C21 | C22 | C23 | 122.5° | 119.9° |
| C21 | C22 | H13 | 118.8° | 120.1° |
| C21 | C26 | C25 | 119.7° | 119.8° |
| C21 | C26 | H17 | 120.1° | 120.1° |
| C22 | C23 | C24 | 119.6° | 120.1° |
| C23 | C22 | H13 | 118.7° | 120.0° |
| C22 | C23 | H14 | 120.2° | 119.9° |
| C23 | C24 | C25 | 118.6° | 120.3° |
| C24 | C23 | H14 | 120.2° | 119.9° |
| C23 | C24 | H15 | 120.7° | 119.9° |
| C24 | C25 | C26 | 122.0° | 120.1° |
| C25 | C24 | H15 | 120.7° | 119.8° |
| C24 | C25 | H16 | 119.0° | 120.0° |
| C26 | C25 | H16 | 119.0° | 119.9° |
| C25 | C26 | H17 | 120.2° | 120.1° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.4° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.4° |
| H20 | C12 | H22 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | C12 | 178.9° | 179.7° |
| C1 | C2 | C3 | C13 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 3.5° | 0.0° |
| C2 | C1 | N5 | C6 | 3.6° | 0.0° |
| C2 | C1 | N5 | C9 | 178.7° | 179.9° |
| C1 | C2 | C13 | C14 | 80.2° | 93.2° |
| C1 | C2 | C13 | H7 | 39.8° | 26.8° |
| C1 | C2 | C13 | H8 | 159.8° | 146.8° |
| C1 | C2 | C3 | H18 | 176.5° | 180.0° |
| C2 | C1 | C12 | H20 | 89.3° | 5.5° |
| C2 | C1 | C12 | H21 | 150.7° | 125.4° |
| C2 | C1 | C12 | H22 | 30.7° | 114.6° |
| N5 | C1 | C2 | C3 | 0.2° | 0.0° |
| N5 | C1 | C2 | C13 | 180.0° | 180.0° |
| C1 | N5 | C6 | C4 | 4.1° | 0.1° |
| C1 | N5 | C6 | C9 | 178.3° | 179.9° |
| C1 | N5 | C6 | N7 | 178.0° | 180.0° |
| C1 | N5 | C9 | C8 | 177.6° | 180.0° |
| C1 | N5 | C9 | C10 | 2.6° | 0.1° |
| N5 | C1 | C12 | H20 | 89.5° | 174.8° |
| N5 | C1 | C12 | H21 | 30.5° | 54.9° |
| N5 | C1 | C12 | H22 | 150.5° | 65.1° |
| C12 | C1 | C2 | C3 | 178.6° | 179.7° |
| C12 | C1 | C2 | C13 | 1.2° | 0.3° |
| C12 | C1 | N5 | C6 | 177.5° | 179.7° |
| C12 | C1 | N5 | C9 | 0.2° | 0.4° |
| C1 | C12 | H20 | H21 | 120.0° | 119.9° |
| C1 | C12 | H20 | H22 | 120.0° | 120.1° |
| C1 | C12 | H21 | H22 | 120.0° | 120.0° |
| C2 | C3 | C4 | H18 | 180.0° | 180.0° |
| C2 | C3 | C4 | C6 | 3.0° | 0.0° |
| C3 | C2 | C13 | C14 | 99.6° | 86.7° |
| C3 | C2 | C13 | H7 | 140.4° | 153.2° |
| C3 | C2 | C13 | H8 | 20.4° | 33.2° |
| C2 | C3 | C4 | H19 | 177.0° | 180.0° |
| C13 | C2 | C3 | C4 | 176.7° | 180.0° |
| C2 | C13 | C14 | H7 | 120.0° | 120.1° |
| C2 | C13 | C14 | H8 | 120.0° | 119.9° |
| C2 | C13 | C14 | C15 | 170.8° | 180.0° |
| C2 | C13 | H7 | H8 | 120.0° | 119.9° |
| C13 | C2 | C3 | H18 | 3.3° | 0.0° |
| C2 | C13 | C14 | H23 | 51.3° | 60.0° |
| C2 | C13 | C14 | H24 | 69.6° | 60.1° |
| C3 | C4 | C6 | H19 | 180.0° | 179.9° |
| C3 | C4 | C6 | N5 | 0.7° | 0.1° |
| C3 | C4 | C6 | N7 | 178.2° | 180.0° |
| C4 | C6 | N5 | N7 | 178.0° | 180.0° |
| C4 | C6 | N5 | C9 | 177.7° | 180.0° |
| C4 | C6 | N7 | C8 | 177.6° | 180.0° |
| C6 | C4 | C3 | H18 | 177.0° | 180.0° |
| N5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | N5 | C9 | C8 | 0.5° | 0.0° |
| C6 | N5 | C9 | C10 | 179.4° | 179.9° |
| N5 | C6 | C4 | H19 | 179.3° | 180.0° |
| C9 | N5 | C6 | N7 | 0.3° | 0.0° |
| N5 | C9 | C8 | N7 | 0.5° | 0.1° |
| N5 | C9 | C8 | C10 | 179.8° | 179.9° |
| N5 | C9 | C8 | C11 | 179.8° | 179.9° |
| N5 | C9 | C10 | H1 | 89.9° | 90.1° |
| N5 | C9 | C10 | H2 | 150.1° | 150.0° |
| N5 | C9 | C10 | H3 | 30.1° | 29.9° |
| C6 | N7 | C8 | C9 | 0.3° | 0.0° |
| C6 | N7 | C8 | C11 | 179.8° | 179.9° |
| N7 | C6 | C4 | H19 | 1.7° | 0.0° |
| N7 | C8 | C9 | C11 | 179.3° | 179.9° |
| N7 | C8 | C9 | C10 | 179.3° | 179.9° |
| N7 | C8 | C11 | H4 | 0.0° | 90.1° |
| N7 | C8 | C11 | H5 | 120.0° | 149.9° |
| N7 | C8 | C11 | H6 | 120.0° | 29.9° |
| C8 | C9 | C10 | H1 | 89.9° | 90.1° |
| C8 | C9 | C10 | H2 | 30.1° | 29.9° |
| C8 | C9 | C10 | H3 | 150.1° | 150.0° |
| C9 | C8 | C11 | H4 | 179.3° | 90.0° |
| C9 | C8 | C11 | H5 | 60.7° | 29.9° |
| C9 | C8 | C11 | H6 | 59.3° | 150.0° |
| C11 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | C11 | H4 | H5 | 120.0° | 120.0° |
| C8 | C11 | H4 | H6 | 120.0° | 120.0° |
| C8 | C11 | H5 | H6 | 120.0° | 120.1° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| C13 | C14 | C15 | H23 | 119.5° | 120.0° |
| C13 | C14 | C15 | H24 | 119.5° | 120.0° |
| C13 | C14 | C15 | N16 | 119.7° | 90.1° |
| C13 | C14 | C15 | N19 | 58.5° | 90.3° |
| C14 | C13 | H7 | H8 | 120.0° | 120.0° |
| C13 | C14 | H23 | H24 | 121.4° | 120.0° |
| C14 | C15 | N16 | N19 | 178.4° | 179.7° |
| C14 | C15 | N16 | C17 | 176.3° | 179.7° |
| C14 | C15 | N16 | C20 | 5.1° | 0.4° |
| C14 | C15 | N19 | C18 | 177.8° | 179.7° |
| C15 | C14 | C13 | H7 | 69.1° | 60.0° |
| C15 | C14 | C13 | H8 | 50.8° | 60.0° |
| C15 | C14 | H23 | H24 | 121.5° | 120.0° |
| C15 | N16 | C17 | C20 | 178.6° | 179.9° |
| C15 | N16 | C17 | C18 | 2.7° | 0.0° |
| N16 | C15 | N19 | C18 | 0.6° | 0.0° |
| C15 | N16 | C17 | H9 | 177.3° | 179.9° |
| C15 | N16 | C20 | H10 | 180.0° | 90.1° |
| C15 | N16 | C20 | H11 | 60.0° | 150.0° |
| C15 | N16 | C20 | H12 | 60.0° | 29.9° |
| N16 | C15 | C14 | H23 | 0.2° | 29.9° |
| N16 | C15 | C14 | H24 | 120.8° | 150.0° |
| N19 | C15 | N16 | C17 | 2.1° | 0.0° |
| N19 | C15 | N16 | C20 | 176.5° | 179.9° |
| C15 | N19 | C18 | C17 | 1.3° | 0.0° |
| C15 | N19 | C18 | C21 | 178.4° | 180.0° |
| N19 | C15 | C14 | H23 | 178.0° | 149.7° |
| N19 | C15 | C14 | H24 | 61.0° | 29.6° |
| N16 | C17 | C18 | H9 | 180.0° | 180.0° |
| N16 | C17 | C18 | N19 | 2.5° | 0.0° |
| N16 | C17 | C18 | C21 | 179.6° | 180.0° |
| C17 | N16 | C20 | H10 | 1.7° | 90.1° |
| C17 | N16 | C20 | H11 | 121.7° | 29.9° |
| C17 | N16 | C20 | H12 | 118.3° | 150.0° |
| C20 | N16 | C17 | C18 | 175.9° | 179.9° |
| C20 | N16 | C17 | H9 | 4.1° | 0.1° |
| N16 | C20 | H10 | H11 | 120.0° | 120.0° |
| N16 | C20 | H10 | H12 | 120.0° | 120.0° |
| N16 | C20 | H11 | H12 | 120.0° | 120.1° |
| C17 | C18 | N19 | C21 | 177.1° | 180.0° |
| C17 | C18 | C21 | C22 | 176.8° | 180.0° |
| C17 | C18 | C21 | C26 | 1.7° | 0.3° |
| N19 | C18 | C21 | C22 | 0.1° | 0.0° |
| N19 | C18 | C21 | C26 | 178.5° | 179.7° |
| N19 | C18 | C17 | H9 | 177.5° | 179.9° |
| C18 | C21 | C22 | C26 | 178.6° | 179.7° |
| C18 | C21 | C22 | C23 | 177.5° | 180.0° |
| C18 | C21 | C26 | C25 | 178.4° | 179.7° |
| C21 | C18 | C17 | H9 | 0.4° | 0.1° |
| C18 | C21 | C22 | H13 | 2.5° | 0.0° |
| C18 | C21 | C26 | H17 | 1.6° | 0.0° |
| C21 | C22 | C23 | H13 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.6° |
| C21 | C22 | C23 | H14 | 179.2° | 180.0° |
| C22 | C21 | C26 | H17 | 179.8° | 179.7° |
| C26 | C21 | C22 | C23 | 1.0° | 0.3° |
| C21 | C26 | C25 | C24 | 0.9° | 0.6° |
| C21 | C26 | C25 | H17 | 180.0° | 179.8° |
| C26 | C21 | C22 | H13 | 178.9° | 179.7° |
| C21 | C26 | C25 | H16 | 179.1° | 179.7° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H15 | 179.7° | 180.0° |
| C23 | C24 | C25 | H15 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.1° | 0.4° |
| C24 | C23 | C22 | H13 | 179.2° | 179.9° |
| C23 | C24 | C25 | H16 | 178.9° | 179.9° |
| C24 | C25 | C26 | H16 | 180.0° | 179.7° |
| C25 | C24 | C23 | H14 | 179.7° | 179.9° |
| C24 | C25 | C26 | H17 | 179.1° | 179.6° |
| C26 | C25 | C24 | H15 | 178.9° | 179.7° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | C14 | H23 | 171.3° | 179.9° |
| H7 | C13 | C14 | H24 | 50.4° | 60.0° |
| H8 | C13 | C14 | H23 | 68.7° | 60.0° |
| H8 | C13 | C14 | H24 | 170.4° | 180.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H13 | C22 | C23 | H14 | 0.8° | 0.1° |
| H14 | C23 | C24 | H15 | 0.3° | 0.0° |
| H15 | C24 | C25 | H16 | 1.1° | 0.0° |
| H16 | C25 | C26 | H17 | 0.9° | 0.1° |
| H18 | C3 | C4 | H19 | 3.0° | 0.1° |
| H20 | C12 | H21 | H22 | 120.0° | 120.0° |
