IGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| F | C5 | sing | 1.40Å | 1.40Å | |
| N6 | C18 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C7 | sing | 1.39Å | 1.36Å | |
| N4 | C8 | sing | 1.40Å | 1.40Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| N5 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| N5 | C13 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C19 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | N | sing | 1.39Å | 1.39Å | |
| N3 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C | N | sing | 1.46Å | 1.46Å | |
| C5 | C2 | sing | 1.55Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.50Å | |
| C6 | N1 | sing | 1.38Å | 1.39Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| N1 | C1 | sing | 1.35Å | 1.39Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | O | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.48Å | 1.47Å | |
| C12 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.4° | 119.5° |
| C17 | C16 | C8 | 121.1° | 119.5° |
| C16 | C17 | H19 | 109.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H21 | 109.4° | 109.5° |
| C15 | C16 | C8 | 118.6° | 121.0° |
| C16 | C15 | C14 | 121.6° | 120.0° |
| C16 | C15 | H8 | 119.2° | 120.0° |
| C16 | C8 | N4 | 115.1° | 119.7° |
| C16 | C8 | C9 | 121.4° | 120.6° |
| C15 | C14 | N5 | 118.7° | 120.9° |
| C15 | C14 | C10 | 119.4° | 119.3° |
| C14 | C15 | H8 | 119.2° | 120.0° |
| F | C5 | C2 | 109.3° | 111.0° |
| F | C5 | C4 | 109.0° | 111.0° |
| F | C5 | H9 | 111.7° | 111.0° |
| C18 | N6 | C7 | 115.7° | 121.0° |
| N6 | C18 | C19 | 123.4° | 118.9° |
| N6 | C18 | H17 | 118.3° | 120.6° |
| N6 | C7 | N4 | 116.4° | 119.0° |
| N6 | C7 | N3 | 126.7° | 122.0° |
| C7 | N4 | C8 | 130.5° | 120.0° |
| N4 | C7 | N3 | 116.9° | 119.0° |
| C7 | N4 | H18 | 114.8° | 120.0° |
| N4 | C8 | C9 | 123.5° | 119.7° |
| C8 | N4 | H18 | 114.7° | 120.0° |
| C18 | C19 | C6 | 115.6° | 118.7° |
| C18 | C19 | N | 137.4° | 134.5° |
| C19 | C18 | H17 | 118.3° | 120.6° |
| C7 | N3 | C6 | 116.3° | 120.4° |
| C8 | C9 | C10 | 120.4° | 119.5° |
| C8 | C9 | H4 | 119.8° | 120.3° |
| C14 | N5 | C13 | 117.5° | 121.4° |
| N5 | C14 | C10 | 121.9° | 119.7° |
| N5 | C13 | C12 | 124.3° | 121.8° |
| N5 | C13 | H7 | 117.8° | 119.1° |
| C14 | C10 | C9 | 118.6° | 119.7° |
| C14 | C10 | C11 | 117.8° | 119.0° |
| C6 | C19 | N | 107.0° | 106.8° |
| C19 | C6 | N3 | 122.2° | 119.0° |
| C19 | C6 | N1 | 106.9° | 106.8° |
| C19 | N | C | 126.1° | 125.9° |
| C19 | N | C1 | 109.8° | 108.1° |
| N3 | C6 | N1 | 130.9° | 134.2° |
| C | N | C1 | 124.1° | 126.0° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.5° |
| C2 | C5 | C4 | 106.7° | 101.6° |
| C5 | C2 | N1 | 113.5° | 110.8° |
| C5 | C2 | C3 | 101.7° | 103.0° |
| C5 | C2 | H1 | 111.3° | 110.7° |
| C2 | C5 | H9 | 109.9° | 111.0° |
| C5 | C4 | N2 | 104.6° | 104.8° |
| C4 | C5 | H9 | 110.1° | 111.0° |
| C5 | C4 | H10 | 110.7° | 110.4° |
| C5 | C4 | H11 | 110.7° | 110.3° |
| C6 | N1 | C1 | 109.6° | 108.7° |
| C6 | N1 | C2 | 126.5° | 125.6° |
| N | C1 | N1 | 106.7° | 109.7° |
| N | C1 | O | 126.7° | 125.1° |
| C1 | N1 | C2 | 123.9° | 125.7° |
| N1 | C1 | O | 126.7° | 125.2° |
| N1 | C2 | C3 | 106.9° | 110.7° |
| N1 | C2 | H1 | 111.9° | 110.7° |
| C2 | C3 | N2 | 109.1° | 107.2° |
| C3 | C2 | H1 | 111.0° | 110.8° |
| C2 | C3 | H2 | 109.6° | 109.9° |
| C2 | C3 | H3 | 109.6° | 109.9° |
| C13 | C12 | C11 | 118.8° | 119.9° |
| C13 | C12 | H6 | 120.6° | 120.1° |
| C12 | C13 | H7 | 117.9° | 119.1° |
| C9 | C10 | C11 | 123.6° | 121.3° |
| C10 | C9 | H4 | 119.8° | 120.2° |
| C10 | C11 | C12 | 119.7° | 118.2° |
| C10 | C11 | H5 | 120.1° | 120.9° |
| C4 | N2 | C3 | 102.1° | 108.5° |
| N2 | C4 | H10 | 110.7° | 110.4° |
| N2 | C4 | H11 | 110.7° | 110.3° |
| C4 | N2 | H12 | 111.3° | 111.0° |
| C12 | C11 | H5 | 120.2° | 120.9° |
| C11 | C12 | H6 | 120.6° | 120.0° |
| N2 | C3 | H2 | 109.6° | 109.9° |
| N2 | C3 | H3 | 109.6° | 109.8° |
| C3 | N2 | H12 | 111.3° | 111.0° |
| H2 | C3 | H3 | 109.4° | 110.1° |
| H10 | C4 | H11 | 109.4° | 110.5° |
| H14 | C | H15 | 109.4° | 109.4° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.4° |
| H19 | C17 | H21 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | C8 | 179.9° | 179.9° |
| C17 | C16 | C15 | C14 | 179.8° | 180.0° |
| C17 | C16 | C8 | N4 | 0.7° | 0.4° |
| C17 | C16 | C8 | C9 | 179.8° | 179.9° |
| C17 | C16 | C15 | H8 | 0.2° | 0.2° |
| C16 | C17 | H19 | H20 | 120.0° | 120.0° |
| C16 | C17 | H19 | H21 | 120.0° | 120.1° |
| C16 | C17 | H20 | H21 | 120.0° | 120.1° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C8 | N4 | 179.4° | 179.8° |
| C15 | C16 | C8 | C9 | 0.3° | 0.1° |
| C16 | C15 | C14 | N5 | 179.6° | 179.9° |
| C16 | C15 | C14 | C10 | 0.4° | 0.1° |
| C15 | C16 | C17 | H19 | 90.1° | 90.1° |
| C15 | C16 | C17 | H20 | 149.9° | 150.0° |
| C15 | C16 | C17 | H21 | 29.9° | 29.9° |
| C8 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C8 | N4 | C7 | 119.8° | 145.1° |
| C16 | C8 | N4 | C9 | 179.1° | 179.7° |
| C16 | C8 | C9 | C10 | 0.3° | 0.0° |
| C16 | C8 | C9 | H4 | 179.6° | 180.0° |
| C8 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C8 | N4 | H18 | 60.2° | 34.9° |
| C8 | C16 | C17 | H19 | 90.1° | 90.1° |
| C8 | C16 | C17 | H20 | 30.0° | 29.9° |
| C8 | C16 | C17 | H21 | 150.0° | 149.9° |
| C15 | C14 | N5 | C10 | 179.9° | 180.0° |
| C15 | C14 | N5 | C13 | 180.0° | 180.0° |
| C15 | C14 | C10 | C9 | 0.3° | 0.0° |
| C15 | C14 | C10 | C11 | 179.9° | 180.0° |
| F | C5 | C2 | C4 | 117.8° | 118.0° |
| F | C5 | C2 | H9 | 122.9° | 123.9° |
| F | C5 | C4 | H9 | 122.9° | 123.9° |
| F | C5 | C2 | N1 | 115.2° | 87.9° |
| F | C5 | C2 | C3 | 130.3° | 153.7° |
| F | C5 | C4 | N2 | 151.2° | 155.1° |
| F | C5 | C2 | H1 | 12.0° | 35.3° |
| F | C5 | C4 | H10 | 32.0° | 36.3° |
| F | C5 | C4 | H11 | 89.5° | 86.1° |
| C18 | N6 | C7 | N4 | 179.7° | 179.7° |
| N6 | C18 | C19 | H17 | 180.0° | 179.4° |
| C18 | N6 | C7 | N3 | 0.1° | 0.3° |
| N6 | C18 | C19 | C6 | 0.1° | 0.6° |
| N6 | C18 | C19 | N | 179.9° | 179.8° |
| N6 | C7 | N4 | N3 | 179.6° | 180.0° |
| N6 | C7 | N4 | C8 | 178.6° | 5.8° |
| C7 | N6 | C18 | C19 | 0.1° | 0.6° |
| N6 | C7 | N3 | C6 | 0.1° | 0.0° |
| C7 | N6 | C18 | H17 | 179.9° | 180.0° |
| N6 | C7 | N4 | H18 | 1.4° | 174.1° |
| C7 | N4 | C8 | H18 | 180.0° | 180.0° |
| C7 | N4 | C8 | C9 | 59.3° | 35.2° |
| N4 | C7 | N3 | C6 | 179.5° | 180.0° |
| C8 | N4 | C7 | N3 | 1.8° | 174.2° |
| N4 | C8 | C9 | C10 | 179.4° | 179.7° |
| N4 | C8 | C9 | H4 | 0.6° | 0.3° |
| C18 | C19 | C6 | N | 179.9° | 179.7° |
| C18 | C19 | C6 | N3 | 0.3° | 0.3° |
| C18 | C19 | N | C | 0.1° | 0.4° |
| C18 | C19 | C6 | N1 | 179.9° | 179.9° |
| C18 | C19 | N | C1 | 179.9° | 179.9° |
| C7 | N3 | C6 | C19 | 0.3° | 0.0° |
| C7 | N3 | C6 | N1 | 179.7° | 179.7° |
| N3 | C7 | N4 | H18 | 178.2° | 5.8° |
| C8 | C9 | C10 | C14 | 0.0° | 0.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C9 | C8 | N4 | H18 | 120.7° | 144.8° |
| C14 | N5 | C13 | C12 | 0.1° | 0.1° |
| N5 | C14 | C10 | C9 | 179.6° | 180.0° |
| N5 | C14 | C10 | C11 | 0.2° | 0.0° |
| C14 | N5 | C13 | H7 | 179.9° | 180.0° |
| N5 | C14 | C15 | H8 | 0.4° | 0.1° |
| C13 | N5 | C14 | C10 | 0.1° | 0.0° |
| N5 | C13 | C12 | H7 | 180.0° | 180.0° |
| N5 | C13 | C12 | C11 | 0.2° | 0.0° |
| N5 | C13 | C12 | H6 | 179.8° | 179.9° |
| C14 | C10 | C9 | C11 | 179.8° | 180.0° |
| C14 | C10 | C11 | C12 | 0.1° | 0.0° |
| C14 | C10 | C9 | H4 | 180.0° | 180.0° |
| C14 | C10 | C11 | H5 | 179.9° | 179.9° |
| C10 | C14 | C15 | H8 | 179.6° | 179.9° |
| C19 | C6 | N3 | N1 | 179.4° | 179.7° |
| C6 | C19 | N | C | 179.7° | 180.0° |
| C6 | C19 | N | C1 | 0.1° | 0.4° |
| C19 | C6 | N1 | C1 | 0.4° | 0.0° |
| C19 | C6 | N1 | C2 | 179.6° | 179.9° |
| C6 | C19 | C18 | H17 | 179.9° | 180.0° |
| N | C19 | C6 | N3 | 179.8° | 180.0° |
| C19 | N | C | C1 | 179.8° | 179.5° |
| N | C19 | C6 | N1 | 0.3° | 0.2° |
| C19 | N | C1 | N1 | 0.2° | 0.4° |
| C19 | N | C1 | O | 179.9° | 179.9° |
| C19 | N | C | H14 | 180.0° | 90.0° |
| C19 | N | C | H15 | 60.0° | 150.1° |
| C19 | N | C | H16 | 60.0° | 30.0° |
| N | C19 | C18 | H17 | 0.1° | 0.4° |
| N3 | C6 | N1 | C1 | 179.9° | 179.7° |
| N3 | C6 | N1 | C2 | 0.9° | 0.2° |
| C | N | C1 | N1 | 180.0° | 180.0° |
| C | N | C1 | O | 0.3° | 0.3° |
| N | C | H14 | H15 | 120.0° | 119.9° |
| N | C | H14 | H16 | 120.0° | 120.1° |
| N | C | H15 | H16 | 120.0° | 120.1° |
| C2 | C5 | C4 | H9 | 119.2° | 118.1° |
| C5 | C2 | N1 | C6 | 26.3° | 124.9° |
| C5 | C2 | N1 | C1 | 154.6° | 55.2° |
| C5 | C2 | N1 | C3 | 111.3° | 113.6° |
| C5 | C2 | N1 | H1 | 126.9° | 123.2° |
| C5 | C2 | C3 | H1 | 118.5° | 118.4° |
| C2 | C5 | C4 | N2 | 33.3° | 37.1° |
| C5 | C2 | C3 | N2 | 12.3° | 22.4° |
| C5 | C2 | C3 | H2 | 132.2° | 97.1° |
| C5 | C2 | C3 | H3 | 107.7° | 141.7° |
| C2 | C5 | C4 | H10 | 85.9° | 81.7° |
| C2 | C5 | C4 | H11 | 152.6° | 155.9° |
| C4 | C5 | C2 | N1 | 127.1° | 154.1° |
| C4 | C5 | C2 | C3 | 12.6° | 35.7° |
| C5 | C4 | N2 | H10 | 119.2° | 118.9° |
| C5 | C4 | N2 | H11 | 119.3° | 118.8° |
| C5 | C4 | N2 | C3 | 39.8° | 24.1° |
| C4 | C5 | C2 | H1 | 105.7° | 82.7° |
| C5 | C4 | H10 | H11 | 122.2° | 122.3° |
| C5 | C4 | N2 | H12 | 158.6° | 146.4° |
| C6 | N1 | C1 | N | 0.3° | 0.3° |
| C6 | N1 | C1 | C2 | 179.2° | 179.9° |
| C6 | N1 | C1 | O | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 85.0° | 121.4° |
| C6 | N1 | C2 | H1 | 153.2° | 1.7° |
| N | C1 | N1 | O | 179.8° | 179.7° |
| N | C1 | N1 | C2 | 179.6° | 179.8° |
| C1 | N | C | H14 | 0.2° | 89.4° |
| C1 | N | C | H15 | 119.8° | 30.5° |
| C1 | N | C | H16 | 120.2° | 150.5° |
| C1 | N1 | C2 | C3 | 94.1° | 58.4° |
| C1 | N1 | C2 | H1 | 27.7° | 178.4° |
| C2 | N1 | C1 | O | 0.7° | 0.1° |
| N1 | C2 | C3 | H1 | 122.3° | 123.1° |
| N1 | C2 | C3 | N2 | 106.9° | 140.8° |
| N1 | C2 | C3 | H2 | 13.0° | 21.4° |
| N1 | C2 | C3 | H3 | 133.1° | 99.8° |
| N1 | C2 | C5 | H9 | 7.7° | 36.0° |
| C2 | C3 | N2 | C4 | 32.6° | 0.9° |
| C2 | C3 | N2 | H2 | 120.0° | 119.5° |
| C2 | C3 | N2 | H3 | 120.0° | 119.3° |
| C2 | C3 | H2 | H3 | 120.2° | 121.1° |
| C3 | C2 | C5 | H9 | 106.8° | 82.4° |
| C2 | C3 | N2 | H12 | 151.4° | 123.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 179.7° | 180.0° |
| C9 | C10 | C11 | H5 | 0.3° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | H4 | 0.3° | 0.0° |
| C10 | C11 | C12 | H6 | 179.9° | 179.9° |
| C4 | N2 | C3 | H12 | 118.8° | 122.3° |
| C4 | N2 | C3 | H2 | 152.6° | 120.4° |
| C4 | N2 | C3 | H3 | 87.3° | 118.4° |
| N2 | C4 | C5 | H9 | 85.9° | 81.0° |
| N2 | C4 | H10 | H11 | 122.2° | 122.3° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| N2 | C3 | C2 | H1 | 130.8° | 96.0° |
| N2 | C3 | H2 | H3 | 120.2° | 121.1° |
| C3 | N2 | C4 | H10 | 79.4° | 94.8° |
| C3 | N2 | C4 | H11 | 159.1° | 142.9° |
| H1 | C2 | C3 | H2 | 109.3° | 144.5° |
| H1 | C2 | C3 | H3 | 10.8° | 23.3° |
| H1 | C2 | C5 | H9 | 134.9° | 159.2° |
| H2 | C3 | N2 | H12 | 88.6° | 117.3° |
| H3 | C3 | N2 | H12 | 31.5° | 3.9° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H6 | C12 | C13 | H7 | 0.2° | 0.1° |
| H9 | C5 | C4 | H10 | 154.9° | 160.2° |
| H9 | C5 | C4 | H11 | 33.3° | 37.8° |
| H10 | C4 | N2 | H12 | 39.4° | 27.5° |
| H11 | C4 | N2 | H12 | 82.1° | 94.9° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H19 | C17 | H20 | H21 | 120.0° | 120.0° |
