J5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C15 | sing | 1.39Å | 1.35Å | |
| N4 | C15 | doub | 1.32Å | 1.36Å | Aromatic |
| N4 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C10 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C9 | sing | 1.54Å | 1.53Å | |
| C17 | C18 | sing | 1.55Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.46Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.55Å | 1.52Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| C8 | C | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| N | H18 | sing | 1.01Å | 1.00Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C15 | N4 | 117.8° | 119.7° |
| N3 | C15 | C14 | 121.1° | 119.7° |
| C15 | N3 | H9 | 109.5° | 120.0° |
| C15 | N3 | H10 | 109.4° | 120.0° |
| C15 | N4 | C16 | 118.3° | 121.6° |
| N4 | C15 | C14 | 121.1° | 120.6° |
| N4 | C16 | C12 | 124.3° | 120.9° |
| N4 | C16 | H26 | 117.8° | 119.6° |
| O | C10 | C9 | 120.8° | 120.1° |
| O | C10 | N2 | 123.3° | 120.0° |
| C15 | C14 | C13 | 118.6° | 119.1° |
| C15 | C14 | H12 | 120.7° | 120.4° |
| C16 | C12 | C13 | 117.0° | 119.3° |
| C16 | C12 | C11 | 121.2° | 120.3° |
| C12 | C16 | H26 | 117.9° | 119.6° |
| C9 | C17 | C18 | 103.2° | 102.9° |
| C17 | C9 | C10 | 110.7° | 110.1° |
| C17 | C9 | N1 | 103.1° | 107.3° |
| C17 | C9 | H6 | 109.9° | 109.9° |
| C9 | C17 | H24 | 111.0° | 110.7° |
| C9 | C17 | H25 | 111.0° | 110.7° |
| C17 | C18 | C19 | 103.2° | 101.6° |
| C17 | C18 | H22 | 111.0° | 110.9° |
| C17 | C18 | H23 | 111.0° | 111.0° |
| C18 | C17 | H24 | 111.0° | 110.9° |
| C18 | C17 | H25 | 111.0° | 110.6° |
| C9 | C10 | N2 | 115.9° | 120.0° |
| C10 | C9 | N1 | 112.1° | 109.9° |
| C10 | C9 | H6 | 110.0° | 109.9° |
| C10 | N2 | C11 | 122.1° | 120.0° |
| C10 | N2 | H5 | 118.9° | 120.0° |
| C9 | N1 | C8 | 120.1° | 125.6° |
| C9 | N1 | C19 | 112.0° | 108.7° |
| N1 | C9 | H6 | 110.8° | 109.8° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H16 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.7° | 118.5° |
| C14 | C13 | H11 | 119.7° | 120.8° |
| C13 | C14 | H12 | 120.7° | 120.4° |
| C13 | C12 | C11 | 121.7° | 120.3° |
| C12 | C13 | H11 | 119.7° | 120.7° |
| C12 | C11 | N2 | 111.9° | 109.5° |
| C12 | C11 | H7 | 108.8° | 109.5° |
| C12 | C11 | H8 | 108.8° | 109.4° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C3 | C2 | C7 | 118.7° | 120.0° |
| C2 | C3 | H16 | 119.7° | 120.0° |
| C11 | N2 | H5 | 119.0° | 120.0° |
| N2 | C11 | H7 | 108.9° | 109.5° |
| N2 | C11 | H8 | 108.9° | 109.5° |
| O1 | C8 | N1 | 121.6° | 120.0° |
| O1 | C8 | C | 120.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C18 | C19 | N1 | 103.0° | 104.8° |
| C18 | C19 | H20 | 111.1° | 110.3° |
| C18 | C19 | H21 | 111.1° | 110.5° |
| C19 | C18 | H22 | 111.0° | 111.0° |
| C19 | C18 | H23 | 111.0° | 111.0° |
| C8 | N1 | C19 | 127.8° | 125.7° |
| N1 | C8 | C | 118.3° | 120.0° |
| N1 | C19 | H20 | 111.1° | 110.3° |
| N1 | C19 | H21 | 111.1° | 110.4° |
| C8 | C | C1 | 115.9° | 109.5° |
| C8 | C | N | 109.9° | 109.4° |
| C8 | C | H13 | 106.0° | 109.4° |
| C1 | C2 | C7 | 120.7° | 120.0° |
| C2 | C1 | C | 112.4° | 109.5° |
| C2 | C1 | H14 | 108.7° | 109.5° |
| C2 | C1 | H15 | 108.7° | 109.5° |
| C2 | C7 | C6 | 120.6° | 120.0° |
| C2 | C7 | H4 | 119.7° | 120.0° |
| C7 | C6 | H3 | 119.9° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.0° |
| C1 | C | N | 112.1° | 109.5° |
| C1 | C | H13 | 105.8° | 109.5° |
| C | C1 | H14 | 108.7° | 109.4° |
| C | C1 | H15 | 108.7° | 109.4° |
| N | C | H13 | 106.5° | 109.5° |
| C | N | H17 | 109.5° | 111.0° |
| C | N | H18 | 109.5° | 111.0° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | N3 | H10 | 109.4° | 120.0° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H17 | N | H18 | 109.5° | 111.0° |
| H20 | C19 | H21 | 109.4° | 110.4° |
| H22 | C18 | H23 | 109.5° | 111.0° |
| H24 | C17 | H25 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | N4 | C14 | 180.0° | 179.9° |
| N3 | C15 | N4 | C16 | 179.7° | 179.8° |
| N3 | C15 | C14 | C13 | 179.6° | 179.9° |
| C15 | N3 | H9 | H10 | 120.0° | 180.0° |
| N3 | C15 | C14 | H12 | 0.4° | 0.1° |
| C15 | N4 | C16 | C12 | 0.7° | 0.6° |
| N4 | C15 | C14 | C13 | 0.4° | 0.0° |
| N4 | C15 | N3 | H9 | 0.0° | 180.0° |
| N4 | C15 | N3 | H10 | 120.0° | 0.0° |
| N4 | C15 | C14 | H12 | 179.6° | 180.0° |
| C15 | N4 | C16 | H26 | 179.2° | 180.0° |
| C16 | N4 | C15 | C14 | 0.3° | 0.3° |
| N4 | C16 | C12 | H26 | 180.0° | 179.4° |
| N4 | C16 | C12 | C13 | 0.4° | 0.5° |
| N4 | C16 | C12 | C11 | 179.7° | 179.7° |
| O | C10 | C9 | C17 | 96.3° | 117.9° |
| O | C10 | C9 | N2 | 178.7° | 179.9° |
| O | C10 | C9 | N1 | 149.1° | 0.1° |
| O | C10 | N2 | C11 | 7.8° | 0.1° |
| O | C10 | N2 | H5 | 172.2° | 180.0° |
| O | C10 | C9 | H6 | 25.3° | 121.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C14 | C15 | N3 | H9 | 180.0° | 0.0° |
| C14 | C15 | N3 | H10 | 60.0° | 180.0° |
| C15 | C14 | C13 | H11 | 179.3° | 180.0° |
| C16 | C12 | C13 | C14 | 0.3° | 0.3° |
| C16 | C12 | C13 | C11 | 179.3° | 179.7° |
| C16 | C12 | C11 | N2 | 109.6° | 90.3° |
| C16 | C12 | C11 | H7 | 10.8° | 149.7° |
| C16 | C12 | C11 | H8 | 130.0° | 29.7° |
| C16 | C12 | C13 | H11 | 179.7° | 179.7° |
| C9 | C17 | C18 | H24 | 119.0° | 118.4° |
| C9 | C17 | C18 | H25 | 119.0° | 118.3° |
| C17 | C9 | C10 | N1 | 114.5° | 117.9° |
| C17 | C9 | C10 | H6 | 121.7° | 121.1° |
| C17 | C9 | C10 | N2 | 82.3° | 62.1° |
| C17 | C9 | N1 | H6 | 117.6° | 119.4° |
| C9 | C17 | C18 | C19 | 39.5° | 35.5° |
| C17 | C9 | N1 | C8 | 166.7° | 178.9° |
| C17 | C9 | N1 | C19 | 9.8° | 0.9° |
| C9 | C17 | C18 | H22 | 79.5° | 82.5° |
| C9 | C17 | C18 | H23 | 158.5° | 153.6° |
| C9 | C17 | H24 | H25 | 122.9° | 123.2° |
| C18 | C17 | C9 | C10 | 89.9° | 141.8° |
| C18 | C17 | C9 | N1 | 30.2° | 22.3° |
| C17 | C18 | C19 | H22 | 119.0° | 118.0° |
| C17 | C18 | C19 | H23 | 119.0° | 118.1° |
| C17 | C18 | C19 | N1 | 33.1° | 36.9° |
| C18 | C17 | C9 | H6 | 148.4° | 97.0° |
| C17 | C18 | C19 | H20 | 152.1° | 155.7° |
| C17 | C18 | C19 | H21 | 85.9° | 82.0° |
| C17 | C18 | H22 | H23 | 122.9° | 123.9° |
| C18 | C17 | H24 | H25 | 122.9° | 123.2° |
| C10 | C9 | N1 | H6 | 123.3° | 121.0° |
| C9 | C10 | N2 | C11 | 170.9° | 180.0° |
| C10 | C9 | N1 | C8 | 74.2° | 61.5° |
| C10 | C9 | N1 | C19 | 109.3° | 118.8° |
| C9 | C10 | N2 | H5 | 9.2° | 0.1° |
| C10 | C9 | C17 | H24 | 29.1° | 23.3° |
| C10 | C9 | C17 | H25 | 151.1° | 99.9° |
| N2 | C10 | C9 | N1 | 32.2° | 180.0° |
| C10 | N2 | C11 | C12 | 73.1° | 180.0° |
| C10 | N2 | C11 | H5 | 180.0° | 179.9° |
| N2 | C10 | C9 | H6 | 156.0° | 59.1° |
| C10 | N2 | C11 | H7 | 47.3° | 60.0° |
| C10 | N2 | C11 | H8 | 166.5° | 60.0° |
| C9 | N1 | C8 | O1 | 5.2° | 0.3° |
| C9 | N1 | C19 | C18 | 14.6° | 23.9° |
| C9 | N1 | C8 | C19 | 175.9° | 179.7° |
| C9 | N1 | C8 | C | 172.8° | 179.7° |
| C9 | N1 | C19 | H20 | 133.6° | 142.7° |
| C9 | N1 | C19 | H21 | 104.4° | 95.0° |
| N1 | C9 | C17 | H24 | 149.2° | 96.2° |
| N1 | C9 | C17 | H25 | 88.8° | 140.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C4 | C3 | C2 | H16 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | C1 | 176.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.7° | 0.1° |
| C4 | C5 | C6 | H3 | 179.3° | 179.9° |
| C5 | C4 | C3 | H16 | 178.9° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.0° | 180.0° |
| C13 | C12 | C11 | N2 | 69.6° | 90.0° |
| C13 | C12 | C11 | H7 | 170.0° | 30.0° |
| C13 | C12 | C11 | H8 | 50.8° | 150.0° |
| C12 | C13 | C14 | H12 | 179.3° | 180.0° |
| C13 | C12 | C16 | H26 | 179.5° | 180.0° |
| C12 | C11 | N2 | H7 | 120.4° | 120.0° |
| C12 | C11 | N2 | H8 | 120.4° | 120.0° |
| C12 | C11 | N2 | H5 | 106.9° | 0.0° |
| C12 | C11 | H7 | H8 | 118.8° | 119.9° |
| C11 | C12 | C13 | H11 | 1.0° | 0.0° |
| C11 | C12 | C16 | H26 | 0.3° | 0.3° |
| C3 | C2 | C1 | C7 | 177.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 80.9° | 90.0° |
| C2 | C3 | C4 | H1 | 179.0° | 179.7° |
| C3 | C2 | C7 | H4 | 179.9° | 179.9° |
| C3 | C2 | C1 | H14 | 158.7° | 150.0° |
| C3 | C2 | C1 | H15 | 39.6° | 29.9° |
| N2 | C11 | H7 | H8 | 118.9° | 120.0° |
| O1 | C8 | N1 | C | 178.0° | 180.0° |
| O1 | C8 | N1 | C19 | 178.9° | 180.0° |
| O1 | C8 | C | C1 | 82.3° | 100.0° |
| O1 | C8 | C | N | 46.1° | 20.0° |
| O1 | C8 | C | H13 | 160.7° | 140.0° |
| C5 | C6 | C7 | C2 | 0.9° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.8° | 179.7° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| C18 | C19 | N1 | C8 | 169.2° | 155.8° |
| C18 | C19 | N1 | H20 | 119.0° | 118.8° |
| C18 | C19 | N1 | H21 | 119.0° | 119.0° |
| C18 | C19 | H20 | H21 | 123.0° | 122.4° |
| C19 | C18 | H22 | H23 | 122.9° | 123.9° |
| C19 | C18 | C17 | H24 | 158.5° | 82.8° |
| C19 | C18 | C17 | H25 | 79.4° | 153.8° |
| N1 | C8 | C | C1 | 95.8° | 80.0° |
| N1 | C8 | C | N | 135.9° | 160.0° |
| C8 | N1 | C9 | H6 | 49.2° | 59.5° |
| N1 | C8 | C | H13 | 21.2° | 40.1° |
| C8 | N1 | C19 | H20 | 50.3° | 37.0° |
| C8 | N1 | C19 | H21 | 71.8° | 85.2° |
| C19 | N1 | C8 | C | 3.1° | 0.0° |
| C19 | N1 | C9 | H6 | 127.3° | 120.3° |
| N1 | C19 | H20 | H21 | 123.0° | 122.2° |
| N1 | C19 | C18 | H22 | 85.9° | 81.0° |
| N1 | C19 | C18 | H23 | 152.1° | 155.1° |
| C8 | C | C1 | C2 | 57.3° | 175.0° |
| C8 | C | C1 | N | 127.2° | 120.0° |
| C8 | C | C1 | H13 | 117.1° | 120.0° |
| C8 | C | N | H13 | 114.3° | 119.9° |
| C8 | C | C1 | H14 | 177.7° | 55.0° |
| C8 | C | C1 | H15 | 63.1° | 65.0° |
| C8 | C | N | H17 | 180.0° | 60.1° |
| C8 | C | N | H18 | 60.0° | 64.0° |
| C1 | C2 | C7 | C6 | 177.9° | 180.0° |
| C2 | C1 | C | H14 | 120.4° | 120.0° |
| C2 | C1 | C | H15 | 120.4° | 120.0° |
| C2 | C1 | C | N | 175.5° | 65.0° |
| C1 | C2 | C7 | H4 | 2.1° | 0.1° |
| C2 | C1 | C | H13 | 59.8° | 55.0° |
| C2 | C1 | H14 | H15 | 118.7° | 120.1° |
| C1 | C2 | C3 | H16 | 3.0° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C1 | C | 96.9° | 90.0° |
| C2 | C7 | C6 | H3 | 179.1° | 179.9° |
| C7 | C2 | C1 | H14 | 23.5° | 30.0° |
| C7 | C2 | C1 | H15 | 142.6° | 150.1° |
| C7 | C2 | C3 | H16 | 179.1° | 180.0° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C1 | C | N | H13 | 115.3° | 120.0° |
| C | C1 | H14 | H15 | 118.7° | 119.9° |
| C1 | C | N | H17 | 49.6° | 60.0° |
| C1 | C | N | H18 | 70.4° | 176.0° |
| N | C | C1 | H14 | 55.1° | 175.0° |
| N | C | C1 | H15 | 64.1° | 55.0° |
| C | N | H17 | H18 | 120.0° | 124.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.4° |
| H1 | C4 | C3 | H16 | 1.0° | 0.4° |
| H2 | C5 | C6 | H3 | 0.7° | 0.0° |
| H3 | C6 | C7 | H4 | 0.9° | 0.0° |
| H5 | N2 | C11 | H7 | 132.7° | 120.0° |
| H5 | N2 | C11 | H8 | 13.4° | 119.9° |
| H6 | C9 | C17 | H24 | 92.6° | 144.5° |
| H6 | C9 | C17 | H25 | 29.4° | 21.2° |
| H11 | C13 | C14 | H12 | 0.7° | 0.0° |
| H13 | C | C1 | H14 | 60.6° | 65.0° |
| H13 | C | C1 | H15 | 179.8° | 175.0° |
| H13 | C | N | H17 | 65.7° | 180.0° |
| H13 | C | N | H18 | 174.3° | 56.0° |
| H20 | C19 | C18 | H22 | 33.1° | 37.8° |
| H20 | C19 | C18 | H23 | 88.9° | 86.2° |
| H21 | C19 | C18 | H22 | 155.1° | 160.1° |
| H21 | C19 | C18 | H23 | 33.1° | 36.2° |
| H22 | C18 | C17 | H24 | 39.5° | 159.1° |
| H22 | C18 | C17 | H25 | 161.6° | 35.8° |
| H23 | C18 | C17 | H24 | 82.5° | 35.3° |
| H23 | C18 | C17 | H25 | 39.5° | 88.1° |
