3J7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.42Å | Aromatic |
| C14 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.31Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C6 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.41Å | |
| N6 | C15 | sing | 1.46Å | 1.46Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N7 | C16 | sing | 1.47Å | 1.44Å | |
| N7 | H18 | sing | 1.01Å | 1.00Å | |
| N7 | H19 | sing | 1.01Å | 1.00Å | |
| N5 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 122.7° | 121.8° |
| N1 | C1 | H1 | 118.6° | 119.1° |
| C1 | N1 | C3 | 119.3° | 122.8° |
| C2 | C1 | H1 | 118.7° | 119.1° |
| C1 | C2 | C5 | 117.9° | 118.5° |
| C1 | C2 | H2 | 121.0° | 120.7° |
| C5 | C2 | H2 | 121.0° | 120.8° |
| C2 | C5 | C4 | 119.9° | 118.7° |
| C2 | C5 | C6 | 124.4° | 123.2° |
| C4 | C3 | H3 | 118.3° | 120.1° |
| C4 | C3 | N1 | 123.3° | 119.8° |
| C3 | C4 | N3 | 121.1° | 123.0° |
| C3 | C4 | C5 | 116.8° | 118.4° |
| H3 | C3 | N1 | 118.3° | 120.1° |
| C10 | C11 | H4 | 119.6° | 119.6° |
| C10 | C11 | C8 | 120.9° | 120.7° |
| C11 | C10 | C12 | 118.6° | 120.2° |
| C11 | C10 | H15 | 120.7° | 119.9° |
| H4 | C11 | C8 | 119.5° | 119.7° |
| N5 | C12 | C13 | 103.5° | 106.6° |
| N5 | C12 | C10 | 134.0° | 133.6° |
| C12 | N5 | N4 | 113.7° | 109.2° |
| C12 | N5 | H191 | 123.2° | 125.4° |
| C12 | C13 | C14 | 105.1° | 106.3° |
| C12 | C13 | C9 | 117.8° | 119.8° |
| C13 | C12 | C10 | 122.5° | 119.7° |
| C13 | C14 | N4 | 111.4° | 107.8° |
| C13 | C14 | H5 | 124.3° | 126.2° |
| C14 | C13 | C9 | 137.1° | 133.9° |
| N4 | C14 | H5 | 124.3° | 126.1° |
| C14 | N4 | N5 | 106.4° | 110.1° |
| C16 | C15 | H6 | 108.5° | 109.5° |
| C16 | C15 | H7 | 108.5° | 109.5° |
| C15 | C16 | C17 | 115.1° | 109.5° |
| C15 | C16 | C18 | 112.6° | 109.5° |
| C16 | C15 | N6 | 113.3° | 109.5° |
| C15 | C16 | N7 | 108.2° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | N6 | 108.5° | 109.5° |
| H7 | C15 | N6 | 108.5° | 109.5° |
| C17 | C16 | C18 | 107.8° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C16 | C17 | H9 | 109.5° | 109.5° |
| C16 | C17 | H10 | 109.5° | 109.4° |
| C17 | C16 | N7 | 104.9° | 109.5° |
| C16 | C18 | H11 | 109.5° | 109.4° |
| C16 | C18 | H12 | 109.5° | 109.5° |
| C16 | C18 | H13 | 109.4° | 109.5° |
| C18 | C16 | N7 | 107.8° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H10 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.4° |
| H11 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| N3 | C4 | C5 | 122.1° | 118.7° |
| C4 | N3 | C7 | 117.8° | 120.9° |
| C4 | C5 | C6 | 115.7° | 118.1° |
| C5 | C6 | N2 | 120.1° | 117.5° |
| C5 | C6 | N6 | 121.5° | 121.3° |
| C6 | N2 | C7 | 120.4° | 121.3° |
| N2 | C6 | N6 | 118.5° | 121.2° |
| N2 | C7 | C8 | 116.5° | 118.2° |
| N2 | C7 | N3 | 124.0° | 123.6° |
| C8 | C7 | N3 | 119.4° | 118.2° |
| C7 | C8 | C11 | 121.8° | 119.9° |
| C7 | C8 | C9 | 119.1° | 119.9° |
| C11 | C8 | C9 | 118.9° | 120.2° |
| C8 | C9 | C13 | 121.2° | 119.4° |
| C8 | C9 | H14 | 119.4° | 120.3° |
| C13 | C9 | H14 | 119.4° | 120.3° |
| C12 | C10 | H15 | 120.7° | 119.9° |
| N4 | N5 | H191 | 123.2° | 125.4° |
| C6 | N6 | C15 | 124.5° | 120.0° |
| C6 | N6 | H17 | 105.6° | 120.0° |
| C15 | N6 | H17 | 105.6° | 120.0° |
| C16 | N7 | H18 | 109.5° | 111.0° |
| C16 | N7 | H19 | 109.5° | 111.0° |
| H18 | N7 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 180.0° | 179.6° |
| N1 | C1 | C2 | C5 | 1.0° | 0.1° |
| N1 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | N1 | C3 | C4 | 1.9° | 0.0° |
| C1 | N1 | C3 | H3 | 178.1° | 179.9° |
| C1 | C2 | C5 | H2 | 180.0° | 179.9° |
| C2 | C1 | N1 | C3 | 1.3° | 0.1° |
| C1 | C2 | C5 | C4 | 1.3° | 0.1° |
| C1 | C2 | C5 | C6 | 178.9° | 180.0° |
| H1 | C1 | C2 | C5 | 179.0° | 179.7° |
| H1 | C1 | C2 | H2 | 1.0° | 0.4° |
| H1 | C1 | N1 | C3 | 178.7° | 179.7° |
| C2 | C5 | C4 | C3 | 1.8° | 0.0° |
| C2 | C5 | C4 | N3 | 177.6° | 180.0° |
| C2 | C5 | C4 | C6 | 177.8° | 180.0° |
| C2 | C5 | C6 | N2 | 178.7° | 180.0° |
| C2 | C5 | C6 | N6 | 0.5° | 0.0° |
| H2 | C2 | C5 | C4 | 178.7° | 180.0° |
| H2 | C2 | C5 | C6 | 1.1° | 0.1° |
| C4 | C3 | H3 | N1 | 180.0° | 179.9° |
| C3 | C4 | N3 | C5 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | N3 | C7 | 180.0° | 180.0° |
| H3 | C3 | C4 | N3 | 2.7° | 0.0° |
| H3 | C3 | C4 | C5 | 177.9° | 179.9° |
| C10 | C11 | H4 | C8 | 180.0° | 179.8° |
| C11 | C10 | C12 | N5 | 179.0° | 179.8° |
| C11 | C10 | C12 | C13 | 1.2° | 0.5° |
| C10 | C11 | C8 | C7 | 179.1° | 180.0° |
| C10 | C11 | C8 | C9 | 4.0° | 0.0° |
| C11 | C10 | C12 | H15 | 180.0° | 179.9° |
| H4 | C11 | C8 | C7 | 0.9° | 0.3° |
| H4 | C11 | C8 | C9 | 176.0° | 179.7° |
| H4 | C11 | C10 | C12 | 178.2° | 180.0° |
| H4 | C11 | C10 | H15 | 1.9° | 0.1° |
| N5 | C12 | C13 | C10 | 178.4° | 179.4° |
| N5 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | N5 | N4 | C14 | 0.3° | 0.0° |
| N5 | C12 | C13 | C9 | 179.7° | 180.0° |
| N5 | C12 | C10 | H15 | 1.0° | 0.1° |
| C12 | N5 | N4 | H191 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 179.9° | 179.9° |
| C12 | C13 | C14 | N4 | 0.0° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C9 | C8 | 0.4° | 0.2° |
| C12 | C13 | C9 | H14 | 179.7° | 179.8° |
| C13 | C12 | C10 | H15 | 178.9° | 179.4° |
| C13 | C12 | N5 | N4 | 0.3° | 0.0° |
| C13 | C12 | N5 | H191 | 179.7° | 180.0° |
| C13 | C14 | N4 | H5 | 180.0° | 179.9° |
| C14 | C13 | C9 | C8 | 179.5° | 179.7° |
| C14 | C13 | C9 | H14 | 0.5° | 0.3° |
| C14 | C13 | C12 | C10 | 178.2° | 179.4° |
| C13 | C14 | N4 | N5 | 0.2° | 0.0° |
| N4 | C14 | C13 | C9 | 179.9° | 180.0° |
| C14 | N4 | N5 | H191 | 179.7° | 180.0° |
| H5 | C14 | C13 | C9 | 0.1° | 0.1° |
| H5 | C14 | N4 | N5 | 179.8° | 179.9° |
| C16 | C15 | H6 | H7 | 118.3° | 120.0° |
| C16 | C15 | H6 | N6 | 123.5° | 120.0° |
| C16 | C15 | H7 | N6 | 123.5° | 120.0° |
| C15 | C16 | C17 | C18 | 126.5° | 120.0° |
| C15 | C16 | C17 | N7 | 118.8° | 120.0° |
| C15 | C16 | C18 | N7 | 119.3° | 120.0° |
| C15 | C16 | C17 | H8 | 180.0° | 60.0° |
| C15 | C16 | C17 | H9 | 60.0° | 180.0° |
| C15 | C16 | C17 | H10 | 60.0° | 60.0° |
| C15 | C16 | C18 | H11 | 180.0° | 60.0° |
| C15 | C16 | C18 | H12 | 60.0° | 180.0° |
| C15 | C16 | C18 | H13 | 60.0° | 60.0° |
| C16 | C15 | N6 | C6 | 98.3° | 180.0° |
| C16 | C15 | N6 | H17 | 23.8° | 0.0° |
| C15 | C16 | N7 | H18 | 180.0° | 56.1° |
| C15 | C16 | N7 | H19 | 60.0° | 180.0° |
| H6 | C15 | H7 | N6 | 118.2° | 120.0° |
| H6 | C15 | C16 | C17 | 80.7° | 60.0° |
| H6 | C15 | C16 | C18 | 43.3° | 60.0° |
| H6 | C15 | N6 | C6 | 22.3° | 60.0° |
| H6 | C15 | N6 | H17 | 144.3° | 120.0° |
| H6 | C15 | C16 | N7 | 162.3° | 180.0° |
| H7 | C15 | C16 | C17 | 38.2° | 60.0° |
| H7 | C15 | C16 | C18 | 162.2° | 180.0° |
| H7 | C15 | N6 | C6 | 141.1° | 60.0° |
| H7 | C15 | N6 | H17 | 96.8° | 120.0° |
| H7 | C15 | C16 | N7 | 78.8° | 60.0° |
| C17 | C16 | C18 | N7 | 112.8° | 120.0° |
| C16 | C17 | H8 | H9 | 120.0° | 120.0° |
| C16 | C17 | H8 | H10 | 120.1° | 119.9° |
| C16 | C17 | H9 | H10 | 120.0° | 120.0° |
| C17 | C16 | C18 | H11 | 52.0° | 180.0° |
| C17 | C16 | C18 | H12 | 68.0° | 60.0° |
| C17 | C16 | C18 | H13 | 172.1° | 60.1° |
| C17 | C16 | C15 | N6 | 158.7° | 180.0° |
| C17 | C16 | N7 | H18 | 56.7° | 63.9° |
| C17 | C16 | N7 | H19 | 176.7° | 60.0° |
| C18 | C16 | C17 | H8 | 53.5° | 60.0° |
| C18 | C16 | C17 | H9 | 173.5° | 60.0° |
| C18 | C16 | C17 | H10 | 66.6° | 180.0° |
| C16 | C18 | H11 | H12 | 120.0° | 120.0° |
| C16 | C18 | H11 | H13 | 120.0° | 120.0° |
| C16 | C18 | H12 | H13 | 120.0° | 120.1° |
| C18 | C16 | C15 | N6 | 77.2° | 60.0° |
| C18 | C16 | N7 | H18 | 57.9° | 176.1° |
| C18 | C16 | N7 | H19 | 62.0° | 60.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H8 | C17 | C16 | N7 | 61.2° | 179.9° |
| H9 | C17 | C16 | N7 | 58.8° | 60.0° |
| H10 | C17 | C16 | N7 | 178.8° | 60.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H11 | C18 | C16 | N7 | 60.7° | 60.0° |
| H12 | C18 | C16 | N7 | 179.3° | 60.0° |
| H13 | C18 | C16 | N7 | 59.3° | 179.9° |
| N1 | C3 | C4 | N3 | 177.3° | 180.0° |
| N1 | C3 | C4 | C5 | 2.1° | 0.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | N3 | C7 | N2 | 0.2° | 0.0° |
| C4 | N3 | C7 | C8 | 177.7° | 180.0° |
| C4 | C5 | C6 | N2 | 1.0° | 0.0° |
| C5 | C4 | N3 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | N6 | 178.2° | 180.0° |
| C5 | C6 | N2 | N6 | 179.2° | 180.0° |
| C5 | C6 | N2 | C7 | 1.8° | 0.0° |
| C5 | C6 | N6 | C15 | 164.5° | 180.0° |
| C5 | C6 | N6 | H17 | 73.5° | 0.0° |
| C6 | N2 | C7 | C8 | 176.5° | 180.0° |
| C6 | N2 | C7 | N3 | 1.4° | 0.0° |
| N2 | C6 | N6 | C15 | 14.7° | 0.0° |
| N2 | C6 | N6 | H17 | 107.3° | 180.0° |
| N2 | C7 | C8 | N3 | 178.1° | 180.0° |
| N2 | C7 | C8 | C11 | 171.4° | 0.0° |
| N2 | C7 | C8 | C9 | 13.5° | 180.0° |
| C7 | N2 | C6 | N6 | 177.4° | 180.0° |
| C7 | C8 | C11 | C9 | 175.1° | 180.0° |
| C7 | C8 | C9 | C13 | 178.5° | 180.0° |
| C7 | C8 | C9 | H14 | 1.5° | 0.0° |
| N3 | C7 | C8 | C11 | 10.6° | 180.0° |
| N3 | C7 | C8 | C9 | 164.5° | 0.0° |
| C11 | C8 | C9 | C13 | 3.2° | 0.0° |
| C11 | C8 | C9 | H14 | 176.8° | 180.0° |
| C8 | C11 | C10 | C12 | 1.8° | 0.2° |
| C8 | C11 | C10 | H15 | 178.1° | 179.7° |
| C8 | C9 | C13 | H14 | 180.0° | 180.0° |
| C9 | C13 | C12 | C10 | 1.9° | 0.5° |
| C10 | C12 | N5 | N4 | 177.8° | 179.3° |
| C10 | C12 | N5 | H191 | 2.2° | 0.7° |
| C6 | N6 | C15 | H17 | 122.1° | 180.0° |
| N6 | C15 | C16 | N7 | 41.8° | 60.0° |
| C16 | N7 | H18 | H19 | 120.0° | 123.9° |
