JGN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O21 | sing | 1.43Å | 1.44Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C16 | O21 | sing | 1.43Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.58Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C14 | N13 | sing | 1.47Å | 1.52Å | |
| C18 | N13 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| N13 | C10 | sing | 1.47Å | 1.56Å | |
| O20 | C19 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C1 | sing | 1.47Å | 1.51Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C7 | sing | 1.51Å | 1.55Å | |
| C1 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.51Å | 1.56Å | |
| C6 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C5 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| O20 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C16 | 114.4° | 114.0° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.4° | 109.5° |
| O21 | C22 | H19 | 109.5° | 109.5° |
| C15 | C16 | O21 | 113.7° | 109.6° |
| C15 | C16 | C17 | 108.8° | 109.1° |
| C16 | C15 | C14 | 113.1° | 109.3° |
| C16 | C15 | H9 | 108.5° | 109.5° |
| C16 | C15 | H10 | 108.6° | 109.6° |
| C15 | C16 | H11 | 108.3° | 109.5° |
| O21 | C16 | C17 | 107.6° | 109.5° |
| O21 | C16 | H11 | 109.6° | 109.6° |
| C16 | C17 | C18 | 111.2° | 109.3° |
| C17 | C16 | H11 | 108.6° | 109.6° |
| C16 | C17 | H12 | 109.0° | 109.4° |
| C16 | C17 | H13 | 109.0° | 109.5° |
| C15 | C14 | N13 | 111.9° | 109.5° |
| C15 | C14 | H7 | 108.9° | 109.4° |
| C15 | C14 | H8 | 108.9° | 109.4° |
| C14 | C15 | H9 | 108.5° | 109.5° |
| C14 | C15 | H10 | 108.5° | 109.5° |
| C17 | C18 | N13 | 115.0° | 109.5° |
| C17 | C18 | C19 | 104.8° | 109.4° |
| C18 | C17 | H12 | 109.0° | 109.5° |
| C18 | C17 | H13 | 109.1° | 109.6° |
| C17 | C18 | H14 | 107.7° | 109.5° |
| C14 | N13 | C18 | 106.7° | 111.2° |
| C14 | N13 | C10 | 111.4° | 111.0° |
| N13 | C14 | H7 | 108.9° | 109.5° |
| N13 | C14 | H8 | 108.9° | 109.5° |
| N13 | C18 | C19 | 113.5° | 109.4° |
| C18 | N13 | C10 | 112.9° | 111.0° |
| N13 | C18 | H14 | 107.9° | 109.5° |
| C18 | C19 | O20 | 103.8° | 109.5° |
| C19 | C18 | H14 | 107.7° | 109.4° |
| C18 | C19 | H15 | 110.9° | 109.5° |
| C18 | C19 | H16 | 110.9° | 109.5° |
| N13 | C10 | C7 | 114.3° | 109.5° |
| N13 | C10 | H24 | 108.3° | 109.5° |
| N13 | C10 | H25 | 108.3° | 109.5° |
| O20 | C19 | H15 | 110.8° | 109.4° |
| O20 | C19 | H16 | 110.9° | 109.5° |
| C19 | O20 | H27 | 109.5° | 114.0° |
| C5 | C4 | N3 | 110.8° | 110.0° |
| C4 | C5 | C1 | 104.8° | 106.9° |
| C5 | C4 | H21 | 124.6° | 125.0° |
| C4 | C5 | H22 | 127.6° | 126.5° |
| C4 | N3 | C2 | 109.7° | 109.9° |
| C4 | N3 | H20 | 125.2° | 125.1° |
| N3 | C4 | H21 | 124.6° | 125.0° |
| C5 | C1 | C2 | 104.4° | 106.1° |
| C5 | C1 | C7 | 133.5° | 134.0° |
| C1 | C5 | H22 | 127.6° | 126.5° |
| N3 | C2 | C1 | 110.3° | 107.1° |
| N3 | C2 | C6 | 127.7° | 133.5° |
| C2 | N3 | H20 | 125.2° | 125.0° |
| C10 | C7 | C1 | 117.4° | 120.2° |
| C10 | C7 | C8 | 125.0° | 120.1° |
| C7 | C10 | H24 | 108.3° | 109.5° |
| C7 | C10 | H25 | 108.3° | 109.4° |
| C2 | C1 | C7 | 122.1° | 119.9° |
| C1 | C2 | C6 | 121.8° | 119.3° |
| C1 | C7 | C8 | 117.5° | 119.7° |
| C2 | C6 | C11 | 119.4° | 120.1° |
| C2 | C6 | C9 | 117.9° | 119.8° |
| C7 | C8 | C9 | 120.4° | 120.6° |
| C7 | C8 | C12 | 120.5° | 119.7° |
| C11 | C6 | C9 | 122.6° | 120.1° |
| C6 | C11 | H1 | 109.5° | 109.4° |
| C6 | C11 | H2 | 109.5° | 109.5° |
| C6 | C11 | H3 | 109.5° | 109.5° |
| C6 | C9 | C8 | 120.2° | 120.6° |
| C6 | C9 | H23 | 119.9° | 119.7° |
| C9 | C8 | C12 | 119.1° | 119.7° |
| C8 | C9 | H23 | 119.9° | 119.7° |
| C8 | C12 | H4 | 109.5° | 109.5° |
| C8 | C12 | H5 | 109.5° | 109.4° |
| C8 | C12 | H6 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.4° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H24 | C10 | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O21 | C16 | C15 | 77.6° | 90.0° |
| C22 | O21 | C16 | C17 | 161.7° | 150.3° |
| C22 | O21 | C16 | H11 | 43.8° | 30.1° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H19 | 120.0° | 120.0° |
| O21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C15 | C16 | O21 | C17 | 120.7° | 119.6° |
| C15 | C16 | O21 | H11 | 121.4° | 120.1° |
| C15 | C16 | C17 | H11 | 117.7° | 119.9° |
| C16 | C15 | C14 | H9 | 120.5° | 119.9° |
| C16 | C15 | C14 | H10 | 120.6° | 120.0° |
| C15 | C16 | C17 | C18 | 51.5° | 57.7° |
| C16 | C15 | C14 | N13 | 57.2° | 59.2° |
| C16 | C15 | C14 | H7 | 177.6° | 179.2° |
| C16 | C15 | C14 | H8 | 63.2° | 60.8° |
| C16 | C15 | H9 | H10 | 118.4° | 120.2° |
| C15 | C16 | C17 | H12 | 171.8° | 177.6° |
| C15 | C16 | C17 | H13 | 68.7° | 62.3° |
| O21 | C16 | C17 | H11 | 118.6° | 120.2° |
| O21 | C16 | C15 | C14 | 67.5° | 62.2° |
| O21 | C16 | C17 | C18 | 72.2° | 62.2° |
| O21 | C16 | C15 | H9 | 172.0° | 57.7° |
| O21 | C16 | C15 | H10 | 53.0° | 177.8° |
| O21 | C16 | C17 | H12 | 48.1° | 57.7° |
| O21 | C16 | C17 | H13 | 167.6° | 177.8° |
| C16 | O21 | C22 | H17 | 180.0° | 60.0° |
| C16 | O21 | C22 | H18 | 60.0° | 60.0° |
| C16 | O21 | C22 | H19 | 60.0° | 179.9° |
| C17 | C16 | C15 | C14 | 52.5° | 57.7° |
| C16 | C17 | C18 | H12 | 120.2° | 119.9° |
| C16 | C17 | C18 | H13 | 120.3° | 119.9° |
| C16 | C17 | C18 | N13 | 58.0° | 59.2° |
| C16 | C17 | C18 | C19 | 176.7° | 179.2° |
| C17 | C16 | C15 | H9 | 68.0° | 177.6° |
| C17 | C16 | C15 | H10 | 173.0° | 62.3° |
| C16 | C17 | H12 | H13 | 119.2° | 120.0° |
| C16 | C17 | C18 | H14 | 62.3° | 60.9° |
| C15 | C14 | N13 | H7 | 120.3° | 120.0° |
| C15 | C14 | N13 | H8 | 120.4° | 120.0° |
| C15 | C14 | N13 | C18 | 56.5° | 61.8° |
| C15 | C14 | N13 | C10 | 179.8° | 174.2° |
| C15 | C14 | H7 | H8 | 118.9° | 119.9° |
| C14 | C15 | H9 | H10 | 118.3° | 120.1° |
| C14 | C15 | C16 | H11 | 170.3° | 177.6° |
| C17 | C18 | N13 | C14 | 58.6° | 61.8° |
| C17 | C18 | N13 | C19 | 120.6° | 120.0° |
| C17 | C18 | N13 | H14 | 120.1° | 120.1° |
| C17 | C18 | C19 | H14 | 114.4° | 120.0° |
| C17 | C18 | N13 | C10 | 178.6° | 174.1° |
| C17 | C18 | C19 | O20 | 82.2° | 56.6° |
| C18 | C17 | C16 | H11 | 169.2° | 177.6° |
| C18 | C17 | H12 | H13 | 119.2° | 120.2° |
| C17 | C18 | C19 | H15 | 158.7° | 176.6° |
| C17 | C18 | C19 | H16 | 37.0° | 63.4° |
| C14 | N13 | C18 | C10 | 122.7° | 124.1° |
| C14 | N13 | C18 | C19 | 179.3° | 178.2° |
| C14 | N13 | C10 | C7 | 62.3° | 64.5° |
| N13 | C14 | H7 | H8 | 118.9° | 120.1° |
| N13 | C14 | C15 | H9 | 63.3° | 179.1° |
| N13 | C14 | C15 | H10 | 177.8° | 60.8° |
| C14 | N13 | C18 | H14 | 61.5° | 58.3° |
| C14 | N13 | C10 | H24 | 58.4° | 175.5° |
| C14 | N13 | C10 | H25 | 177.0° | 55.5° |
| N13 | C18 | C19 | H14 | 119.4° | 120.0° |
| N13 | C18 | C19 | O20 | 44.0° | 63.4° |
| C18 | N13 | C10 | C7 | 177.7° | 171.4° |
| C18 | N13 | C14 | H7 | 176.9° | 178.3° |
| C18 | N13 | C14 | H8 | 63.8° | 58.2° |
| N13 | C18 | C17 | H12 | 178.2° | 179.1° |
| N13 | C18 | C17 | H13 | 62.3° | 60.7° |
| N13 | C18 | C19 | H15 | 75.0° | 56.6° |
| N13 | C18 | C19 | H16 | 163.2° | 176.5° |
| C18 | N13 | C10 | H24 | 61.6° | 51.3° |
| C18 | N13 | C10 | H25 | 57.0° | 68.7° |
| C19 | C18 | N13 | C10 | 58.0° | 54.2° |
| C18 | C19 | O20 | H15 | 119.1° | 120.0° |
| C18 | C19 | O20 | H16 | 119.1° | 120.0° |
| C19 | C18 | C17 | H12 | 56.5° | 60.9° |
| C19 | C18 | C17 | H13 | 63.0° | 59.3° |
| C18 | C19 | H15 | H16 | 122.6° | 120.0° |
| C18 | C19 | O20 | H27 | 180.0° | 180.0° |
| N13 | C10 | C7 | H24 | 120.7° | 120.1° |
| N13 | C10 | C7 | H25 | 120.7° | 120.0° |
| N13 | C10 | C7 | C1 | 82.0° | 90.0° |
| N13 | C10 | C7 | C8 | 100.2° | 90.1° |
| C10 | N13 | C14 | H7 | 59.5° | 54.2° |
| C10 | N13 | C14 | H8 | 59.8° | 65.8° |
| C10 | N13 | C18 | H14 | 61.2° | 65.8° |
| N13 | C10 | H24 | H25 | 117.8° | 120.0° |
| O20 | C19 | C18 | H14 | 163.4° | 176.6° |
| O20 | C19 | H15 | H16 | 122.6° | 120.0° |
| C5 | C4 | N3 | H21 | 180.0° | 179.6° |
| C4 | C5 | C1 | H22 | 180.0° | 179.6° |
| C5 | C4 | N3 | C2 | 0.8° | 0.3° |
| C4 | C5 | C1 | C2 | 0.2° | 0.4° |
| C4 | C5 | C1 | C7 | 176.7° | 179.9° |
| C5 | C4 | N3 | H20 | 179.2° | 179.7° |
| N3 | C4 | C5 | C1 | 0.6° | 0.4° |
| C4 | N3 | C2 | H20 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 0.7° | 0.0° |
| C4 | N3 | C2 | C6 | 175.0° | 180.0° |
| N3 | C4 | C5 | H22 | 179.4° | 180.0° |
| C5 | C1 | C2 | N3 | 0.3° | 0.2° |
| C5 | C1 | C7 | C10 | 3.0° | 0.3° |
| C5 | C1 | C2 | C7 | 177.3° | 179.8° |
| C5 | C1 | C2 | C6 | 175.7° | 179.8° |
| C5 | C1 | C7 | C8 | 179.2° | 179.7° |
| C1 | C5 | C4 | H21 | 179.4° | 180.0° |
| N3 | C2 | C1 | C6 | 176.0° | 180.0° |
| N3 | C2 | C1 | C7 | 177.6° | 180.0° |
| N3 | C2 | C6 | C11 | 4.0° | 0.1° |
| N3 | C2 | C6 | C9 | 179.5° | 180.0° |
| C2 | N3 | C4 | H21 | 179.2° | 179.8° |
| C10 | C7 | C1 | C2 | 179.4° | 180.0° |
| C10 | C7 | C1 | C8 | 177.9° | 180.0° |
| C10 | C7 | C8 | C9 | 177.8° | 180.0° |
| C10 | C7 | C8 | C12 | 0.1° | 0.0° |
| C7 | C10 | H24 | H25 | 117.8° | 120.0° |
| C2 | C1 | C7 | C8 | 2.7° | 0.0° |
| C1 | C2 | C6 | C11 | 179.2° | 180.0° |
| C1 | C2 | C6 | C9 | 4.3° | 0.0° |
| C1 | C2 | N3 | H20 | 179.3° | 179.9° |
| C2 | C1 | C5 | H22 | 179.8° | 180.0° |
| C7 | C1 | C2 | C6 | 1.6° | 0.0° |
| C1 | C7 | C8 | C9 | 4.5° | 0.1° |
| C1 | C7 | C8 | C12 | 177.6° | 180.0° |
| C7 | C1 | C5 | H22 | 3.3° | 0.2° |
| C1 | C7 | C10 | H24 | 157.3° | 150.0° |
| C1 | C7 | C10 | H25 | 38.7° | 30.0° |
| C2 | C6 | C11 | C9 | 176.3° | 180.0° |
| C2 | C6 | C9 | C8 | 2.4° | 0.1° |
| C2 | C6 | C11 | H1 | 91.7° | 90.0° |
| C2 | C6 | C11 | H2 | 148.3° | 150.0° |
| C2 | C6 | C11 | H3 | 28.3° | 30.0° |
| C6 | C2 | N3 | H20 | 5.0° | 0.1° |
| C2 | C6 | C9 | H23 | 177.6° | 180.0° |
| C7 | C8 | C9 | C6 | 1.9° | 0.1° |
| C7 | C8 | C9 | C12 | 177.9° | 179.9° |
| C7 | C8 | C12 | H4 | 91.1° | 90.0° |
| C7 | C8 | C12 | H5 | 148.9° | 150.0° |
| C7 | C8 | C12 | H6 | 28.9° | 30.0° |
| C7 | C8 | C9 | H23 | 178.1° | 180.0° |
| C8 | C7 | C10 | H24 | 20.5° | 30.0° |
| C8 | C7 | C10 | H25 | 139.0° | 150.0° |
| C11 | C6 | C9 | C8 | 178.8° | 180.0° |
| C6 | C11 | H1 | H2 | 120.0° | 120.0° |
| C6 | C11 | H1 | H3 | 120.0° | 120.0° |
| C6 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C6 | C9 | H23 | 1.2° | 0.0° |
| C6 | C9 | C8 | H23 | 180.0° | 180.0° |
| C6 | C9 | C8 | C12 | 179.8° | 180.0° |
| C9 | C6 | C11 | H1 | 91.9° | 90.0° |
| C9 | C6 | C11 | H2 | 28.0° | 29.9° |
| C9 | C6 | C11 | H3 | 148.0° | 150.0° |
| C9 | C8 | C12 | H4 | 91.0° | 89.9° |
| C9 | C8 | C12 | H5 | 29.0° | 30.0° |
| C9 | C8 | C12 | H6 | 149.0° | 150.1° |
| C8 | C12 | H4 | H5 | 120.0° | 119.9° |
| C8 | C12 | H4 | H6 | 120.0° | 120.0° |
| C8 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C8 | C9 | H23 | 0.2° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | C15 | H9 | 57.0° | 60.9° |
| H7 | C14 | C15 | H10 | 61.9° | 59.2° |
| H8 | C14 | C15 | H9 | 176.3° | 59.1° |
| H8 | C14 | C15 | H10 | 57.4° | 179.1° |
| H9 | C15 | C16 | H11 | 49.8° | 62.5° |
| H10 | C15 | C16 | H11 | 69.1° | 57.6° |
| H11 | C16 | C17 | H12 | 70.5° | 62.5° |
| H11 | C16 | C17 | H13 | 49.0° | 57.6° |
| H12 | C17 | C18 | H14 | 58.0° | 59.0° |
| H13 | C17 | C18 | H14 | 177.5° | 179.2° |
| H14 | C18 | C19 | H15 | 44.3° | 63.4° |
| H14 | C18 | C19 | H16 | 77.5° | 56.6° |
| H15 | C19 | O20 | H27 | 60.9° | 60.0° |
| H16 | C19 | O20 | H27 | 60.9° | 60.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
| H20 | N3 | C4 | H21 | 0.8° | 0.1° |
| H21 | C4 | C5 | H22 | 0.6° | 0.4° |
