1J6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N9 | C5 | doub | 1.30Å | 1.30Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | O4 | sing | 1.43Å | 1.43Å | |
| C10 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C25 | C18 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N6 | C18 | sing | 1.46Å | 1.47Å | |
| C7 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C22 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| N28 | C27 | trip | 1.14Å | 1.15Å | |
| C14 | C15 | doub | 1.34Å | 1.34Å | Aromatic |
| C27 | C26 | sing | 1.47Å | 1.49Å | |
| C22 | C26 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| N16 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C5 | 112.2° | 109.4° |
| C1 | C2 | O4 | 111.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.5° |
| C5 | N9 | C8 | 109.7° | 109.6° |
| N9 | C5 | C2 | 125.1° | 125.0° |
| N9 | C5 | N6 | 110.7° | 110.0° |
| N9 | C8 | C10 | 133.2° | 134.3° |
| N9 | C8 | C7 | 106.8° | 106.8° |
| C5 | C2 | O4 | 106.8° | 109.5° |
| C2 | C5 | N6 | 124.2° | 125.0° |
| C5 | C2 | H4 | 108.4° | 109.4° |
| O4 | C2 | H4 | 109.4° | 109.5° |
| C2 | O4 | H5 | 109.5° | 114.0° |
| C8 | C10 | N11 | 122.1° | 121.1° |
| C10 | C8 | C7 | 119.9° | 118.9° |
| C8 | C10 | H6 | 119.0° | 119.4° |
| C10 | N11 | C12 | 120.2° | 122.4° |
| N11 | C10 | H6 | 119.0° | 119.4° |
| C5 | N6 | C7 | 106.4° | 107.4° |
| C5 | N6 | C18 | 124.5° | 126.3° |
| C8 | C7 | N6 | 106.3° | 106.3° |
| C8 | C7 | C13 | 116.5° | 118.3° |
| C24 | C25 | C18 | 111.2° | 109.5° |
| C25 | C24 | C22 | 110.7° | 109.5° |
| C25 | C24 | H16 | 109.2° | 109.5° |
| C25 | C24 | H17 | 109.1° | 109.4° |
| C24 | C25 | H18 | 109.1° | 109.5° |
| C24 | C25 | H19 | 109.0° | 109.4° |
| C25 | C18 | N6 | 110.5° | 109.4° |
| C25 | C18 | C20 | 110.8° | 109.4° |
| C25 | C18 | H10 | 108.3° | 109.5° |
| C18 | C25 | H18 | 109.0° | 109.5° |
| C18 | C25 | H19 | 109.0° | 109.4° |
| N11 | C12 | C13 | 121.7° | 120.2° |
| N11 | C12 | N16 | 131.6° | 132.8° |
| C7 | N6 | C18 | 129.1° | 126.4° |
| N6 | C7 | C13 | 137.2° | 135.5° |
| N6 | C18 | C20 | 109.8° | 109.5° |
| N6 | C18 | H10 | 109.2° | 109.5° |
| C7 | C13 | C12 | 119.6° | 119.1° |
| C7 | C13 | C14 | 134.2° | 134.6° |
| C24 | C22 | C26 | 111.5° | 109.5° |
| C24 | C22 | C21 | 112.7° | 109.5° |
| C24 | C22 | H15 | 108.3° | 109.4° |
| C22 | C24 | H16 | 109.2° | 109.5° |
| C22 | C24 | H17 | 109.2° | 109.5° |
| C13 | C12 | N16 | 106.7° | 107.0° |
| C12 | C13 | C14 | 106.2° | 106.3° |
| C12 | N16 | C15 | 110.8° | 110.0° |
| C12 | N16 | H7 | 124.6° | 125.0° |
| C18 | C20 | C21 | 109.7° | 109.5° |
| C20 | C18 | H10 | 108.2° | 109.5° |
| C18 | C20 | H11 | 109.4° | 109.4° |
| C18 | C20 | H12 | 109.4° | 109.5° |
| C13 | C14 | C15 | 106.9° | 106.9° |
| C13 | C14 | H8 | 126.5° | 126.6° |
| N16 | C15 | C14 | 109.3° | 109.8° |
| N16 | C15 | H9 | 125.3° | 125.1° |
| C15 | N16 | H7 | 124.6° | 125.0° |
| N28 | C27 | C26 | 172.8° | 180.0° |
| C15 | C14 | H8 | 126.6° | 126.5° |
| C14 | C15 | H9 | 125.4° | 125.2° |
| C27 | C26 | C22 | 108.0° | 109.5° |
| C27 | C26 | H20 | 109.8° | 109.5° |
| C27 | C26 | H21 | 109.8° | 109.5° |
| C26 | C22 | C21 | 107.6° | 109.5° |
| C26 | C22 | H15 | 108.3° | 109.5° |
| C22 | C26 | H20 | 109.8° | 109.4° |
| C22 | C26 | H21 | 109.9° | 109.5° |
| C22 | C21 | C20 | 113.6° | 109.5° |
| C22 | C21 | H13 | 108.4° | 109.4° |
| C22 | C21 | H14 | 108.4° | 109.5° |
| C21 | C22 | H15 | 108.4° | 109.5° |
| C21 | C20 | H11 | 109.4° | 109.4° |
| C21 | C20 | H12 | 109.4° | 109.5° |
| C20 | C21 | H13 | 108.4° | 109.5° |
| C20 | C21 | H14 | 108.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.4° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.4° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C5 | N9 | 12.0° | 77.2° |
| C1 | C2 | C5 | O4 | 122.8° | 120.0° |
| C1 | C2 | C5 | H4 | 119.3° | 120.0° |
| C1 | C2 | O4 | H4 | 119.7° | 120.0° |
| C1 | C2 | C5 | N6 | 168.9° | 103.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | O4 | H5 | 180.0° | 60.0° |
| N9 | C5 | C2 | N6 | 179.1° | 179.6° |
| N9 | C5 | C2 | O4 | 110.8° | 42.7° |
| C5 | N9 | C8 | C10 | 179.4° | 179.8° |
| C5 | N9 | C8 | C7 | 0.9° | 0.4° |
| N9 | C5 | N6 | C7 | 0.1° | 0.3° |
| N9 | C5 | N6 | C18 | 179.4° | 179.7° |
| N9 | C5 | C2 | H4 | 131.3° | 162.8° |
| C8 | N9 | C5 | C2 | 179.7° | 179.9° |
| N9 | C8 | C10 | C7 | 179.7° | 179.7° |
| N9 | C8 | C10 | N11 | 180.0° | 179.7° |
| C8 | N9 | C5 | N6 | 0.5° | 0.4° |
| N9 | C8 | C7 | N6 | 0.9° | 0.3° |
| N9 | C8 | C7 | C13 | 179.6° | 179.8° |
| N9 | C8 | C10 | H6 | 0.0° | 0.2° |
| C5 | C2 | O4 | H4 | 117.2° | 120.0° |
| C2 | C5 | N6 | C7 | 179.1° | 179.9° |
| C2 | C5 | N6 | C18 | 0.2° | 0.1° |
| C5 | C2 | C1 | H1 | 180.0° | 60.0° |
| C5 | C2 | C1 | H2 | 60.0° | 180.0° |
| C5 | C2 | C1 | H3 | 60.0° | 60.0° |
| C5 | C2 | O4 | H5 | 56.9° | 60.0° |
| O4 | C2 | C5 | N6 | 68.3° | 136.9° |
| O4 | C2 | C1 | H1 | 60.0° | 60.0° |
| O4 | C2 | C1 | H2 | 180.0° | 60.0° |
| O4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C8 | C10 | N11 | H6 | 180.0° | 179.9° |
| C8 | C10 | N11 | C12 | 0.6° | 0.1° |
| C10 | C8 | C7 | N6 | 179.3° | 179.9° |
| C10 | C8 | C7 | C13 | 0.6° | 0.0° |
| N11 | C10 | C8 | C7 | 0.3° | 0.1° |
| C10 | N11 | C12 | C13 | 1.1° | 0.1° |
| C10 | N11 | C12 | N16 | 179.5° | 179.9° |
| C5 | N6 | C7 | C8 | 0.6° | 0.0° |
| C5 | N6 | C18 | C25 | 113.9° | 120.1° |
| C5 | N6 | C7 | C18 | 179.3° | 180.0° |
| C5 | N6 | C7 | C13 | 178.9° | 180.0° |
| C5 | N6 | C18 | C20 | 123.6° | 120.0° |
| N6 | C5 | C2 | H4 | 49.6° | 16.8° |
| C5 | N6 | C18 | H10 | 5.1° | 0.1° |
| C8 | C7 | N6 | C13 | 178.3° | 180.0° |
| C8 | C7 | N6 | C18 | 179.9° | 180.0° |
| C8 | C7 | C13 | C12 | 0.2° | 0.0° |
| C8 | C7 | C13 | C14 | 178.3° | 180.0° |
| C7 | C8 | C10 | H6 | 179.7° | 180.0° |
| C24 | C25 | C18 | H18 | 120.3° | 120.1° |
| C24 | C25 | C18 | H19 | 120.3° | 119.9° |
| C24 | C25 | C18 | N6 | 177.9° | 180.0° |
| C25 | C24 | C22 | H16 | 120.2° | 120.0° |
| C25 | C24 | C22 | H17 | 120.2° | 120.0° |
| C24 | C25 | C18 | C20 | 60.2° | 60.0° |
| C25 | C24 | C22 | C26 | 171.7° | 180.0° |
| C25 | C24 | C22 | C21 | 50.6° | 60.0° |
| C24 | C25 | C18 | H10 | 58.3° | 60.0° |
| C25 | C24 | C22 | H15 | 69.4° | 60.0° |
| C25 | C24 | H16 | H17 | 119.4° | 119.9° |
| C24 | C25 | H18 | H19 | 119.2° | 120.0° |
| C25 | C18 | N6 | C7 | 66.9° | 59.9° |
| C25 | C18 | N6 | C20 | 122.5° | 119.9° |
| C25 | C18 | N6 | H10 | 119.0° | 120.0° |
| C18 | C25 | C24 | C22 | 55.7° | 60.0° |
| C25 | C18 | C20 | H10 | 118.6° | 120.0° |
| C25 | C18 | C20 | C21 | 57.6° | 60.0° |
| C25 | C18 | C20 | H11 | 177.6° | 180.0° |
| C25 | C18 | C20 | H12 | 62.5° | 60.0° |
| C18 | C25 | C24 | H16 | 175.9° | 60.0° |
| C18 | C25 | C24 | H17 | 64.4° | 179.9° |
| C18 | C25 | H18 | H19 | 119.2° | 120.0° |
| N11 | C12 | C13 | C7 | 0.7° | 0.0° |
| N11 | C12 | C13 | N16 | 179.5° | 180.0° |
| N11 | C12 | C13 | C14 | 179.6° | 180.0° |
| N11 | C12 | N16 | C15 | 179.1° | 179.9° |
| C12 | N11 | C10 | H6 | 179.4° | 180.0° |
| N11 | C12 | N16 | H7 | 0.9° | 0.1° |
| N6 | C7 | C13 | C12 | 178.3° | 179.9° |
| C7 | N6 | C18 | C20 | 55.5° | 60.0° |
| N6 | C7 | C13 | C14 | 0.2° | 0.0° |
| C7 | N6 | C18 | H10 | 174.1° | 180.0° |
| C18 | N6 | C7 | C13 | 1.8° | 0.0° |
| N6 | C18 | C20 | H10 | 119.1° | 120.1° |
| N6 | C18 | C20 | C21 | 179.9° | 180.0° |
| N6 | C18 | C20 | H11 | 60.1° | 60.1° |
| N6 | C18 | C20 | H12 | 59.8° | 60.0° |
| N6 | C18 | C25 | H18 | 57.6° | 59.9° |
| N6 | C18 | C25 | H19 | 61.9° | 60.1° |
| C7 | C13 | C12 | C14 | 178.9° | 180.0° |
| C7 | C13 | C12 | N16 | 179.8° | 180.0° |
| C7 | C13 | C14 | C15 | 178.7° | 180.0° |
| C7 | C13 | C14 | H8 | 1.3° | 0.1° |
| C24 | C22 | C26 | C27 | 63.7° | 65.0° |
| C24 | C22 | C26 | C21 | 124.0° | 120.0° |
| C24 | C22 | C26 | H15 | 119.0° | 119.9° |
| C24 | C22 | C21 | H15 | 119.9° | 119.9° |
| C24 | C22 | C21 | C20 | 50.4° | 60.0° |
| C24 | C22 | C21 | H13 | 171.0° | 60.0° |
| C24 | C22 | C21 | H14 | 70.3° | 180.0° |
| C22 | C24 | H16 | H17 | 119.5° | 120.0° |
| C22 | C24 | C25 | H18 | 176.0° | 60.0° |
| C22 | C24 | C25 | H19 | 64.5° | 180.0° |
| C24 | C22 | C26 | H20 | 176.5° | 55.0° |
| C24 | C22 | C26 | H21 | 56.0° | 175.0° |
| C13 | C12 | N16 | C15 | 1.4° | 0.1° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C13 | C12 | N16 | H7 | 178.6° | 179.9° |
| N16 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | N16 | C15 | H7 | 180.0° | 179.9° |
| C12 | N16 | C15 | C14 | 1.4° | 0.1° |
| C12 | N16 | C15 | H9 | 178.6° | 179.9° |
| C18 | C20 | C21 | C22 | 53.1° | 60.0° |
| C18 | C20 | C21 | H11 | 120.0° | 120.0° |
| C18 | C20 | C21 | H12 | 120.0° | 120.0° |
| C18 | C20 | H11 | H12 | 119.9° | 120.0° |
| C18 | C20 | C21 | H13 | 173.8° | 60.0° |
| C18 | C20 | C21 | H14 | 67.5° | 180.0° |
| C20 | C18 | C25 | H18 | 179.5° | 60.0° |
| C20 | C18 | C25 | H19 | 60.0° | 180.0° |
| C13 | C14 | C15 | N16 | 0.8° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 179.2° | 179.9° |
| N16 | C15 | C14 | H9 | 180.0° | 179.8° |
| N16 | C15 | C14 | H8 | 179.2° | 180.0° |
| N28 | C27 | C26 | C22 | 19.8° | 168.0° |
| N28 | C27 | C26 | H20 | 139.6° | 72.0° |
| N28 | C27 | C26 | H21 | 99.9° | 48.0° |
| C14 | C15 | N16 | H7 | 178.6° | 180.0° |
| C27 | C26 | C22 | H20 | 119.8° | 120.0° |
| C27 | C26 | C22 | H21 | 119.8° | 120.1° |
| C27 | C26 | C22 | C21 | 172.3° | 175.0° |
| C27 | C26 | C22 | H15 | 55.3° | 55.0° |
| C27 | C26 | H20 | H21 | 120.7° | 120.0° |
| C26 | C22 | C21 | H15 | 116.9° | 120.0° |
| C26 | C22 | C21 | C20 | 173.6° | 180.0° |
| C26 | C22 | C21 | H13 | 65.7° | 60.0° |
| C26 | C22 | C21 | H14 | 53.0° | 60.0° |
| C26 | C22 | C24 | H16 | 68.2° | 60.0° |
| C26 | C22 | C24 | H17 | 51.5° | 60.0° |
| C22 | C26 | H20 | H21 | 120.7° | 120.0° |
| C22 | C21 | C20 | H13 | 120.6° | 120.0° |
| C22 | C21 | C20 | H14 | 120.6° | 120.0° |
| C22 | C21 | C20 | H11 | 173.2° | 180.0° |
| C22 | C21 | C20 | H12 | 66.9° | 60.0° |
| C22 | C21 | H13 | H14 | 118.1° | 120.0° |
| C21 | C22 | C24 | H16 | 170.8° | 60.0° |
| C21 | C22 | C24 | H17 | 69.6° | 180.0° |
| C21 | C22 | C26 | H20 | 52.5° | 65.0° |
| C21 | C22 | C26 | H21 | 68.0° | 55.0° |
| C21 | C20 | C18 | H10 | 61.0° | 60.0° |
| C21 | C20 | H11 | H12 | 119.9° | 120.0° |
| C20 | C21 | H13 | H14 | 118.1° | 120.0° |
| C20 | C21 | C22 | H15 | 69.5° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.5° | 180.0° |
| H2 | C1 | C2 | H4 | 59.5° | 60.0° |
| H3 | C1 | C2 | H4 | 179.5° | 59.9° |
| H4 | C2 | O4 | H5 | 60.3° | 180.0° |
| H8 | C14 | C15 | H9 | 0.8° | 0.2° |
| H9 | C15 | N16 | H7 | 1.4° | 0.2° |
| H10 | C18 | C20 | H11 | 59.0° | 60.0° |
| H10 | C18 | C20 | H12 | 178.9° | 180.0° |
| H10 | C18 | C25 | H18 | 62.0° | 180.0° |
| H10 | C18 | C25 | H19 | 178.6° | 60.0° |
| H11 | C20 | C21 | H13 | 66.2° | 60.0° |
| H11 | C20 | C21 | H14 | 52.5° | 60.0° |
| H12 | C20 | C21 | H13 | 53.7° | 179.9° |
| H12 | C20 | C21 | H14 | 172.5° | 60.0° |
| H13 | C21 | C22 | H15 | 51.2° | 180.0° |
| H14 | C21 | C22 | H15 | 169.9° | 60.0° |
| H15 | C22 | C24 | H16 | 50.8° | 180.0° |
| H15 | C22 | C24 | H17 | 170.5° | 60.0° |
| H15 | C22 | C26 | H20 | 64.5° | 175.0° |
| H15 | C22 | C26 | H21 | 175.0° | 65.1° |
| H16 | C24 | C25 | H18 | 63.8° | 179.9° |
| H16 | C24 | C25 | H19 | 55.6° | 60.0° |
| H17 | C24 | C25 | H18 | 55.8° | 60.0° |
| H17 | C24 | C25 | H19 | 175.3° | 60.0° |
