1J5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C2 | sing | 1.43Å | 1.42Å | |
| C10 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C5 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | N6 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| N6 | C18 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.46Å | 1.47Å | Aromatic |
| N16 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C18 | C25 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C22 | C26 | sing | 1.47Å | 1.47Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C26 | N27 | trip | 1.14Å | 1.14Å | |
| 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 | |
| N16 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C2 | C5 | 109.0° | 109.5° |
| O4 | C2 | C1 | 109.4° | 109.5° |
| O4 | C2 | H4 | 109.8° | 109.4° |
| C2 | O4 | H5 | 109.5° | 114.0° |
| C8 | C10 | N11 | 121.8° | 121.1° |
| C10 | C8 | N9 | 132.7° | 134.3° |
| C10 | C8 | C7 | 120.3° | 118.9° |
| C8 | C10 | H6 | 119.1° | 119.5° |
| C10 | N11 | C12 | 120.8° | 122.5° |
| N11 | C10 | H6 | 119.1° | 119.4° |
| C8 | N9 | C5 | 110.1° | 109.6° |
| N9 | C8 | C7 | 107.1° | 106.8° |
| N9 | C5 | C2 | 124.8° | 125.0° |
| N9 | C5 | N6 | 110.0° | 109.9° |
| C8 | C7 | N6 | 105.8° | 106.2° |
| C8 | C7 | C13 | 116.5° | 118.2° |
| N11 | C12 | C13 | 121.6° | 120.2° |
| N11 | C12 | N16 | 130.1° | 132.8° |
| C5 | C2 | C1 | 111.9° | 109.5° |
| C2 | C5 | N6 | 125.2° | 125.1° |
| C5 | C2 | H4 | 108.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C5 | N6 | C7 | 107.1° | 107.4° |
| C5 | N6 | C18 | 124.0° | 126.3° |
| C21 | C20 | C18 | 108.9° | 109.4° |
| C20 | C21 | C22 | 109.4° | 109.5° |
| C21 | C20 | H11 | 109.6° | 109.5° |
| C21 | C20 | H12 | 109.6° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.4° |
| C20 | C18 | N6 | 110.4° | 109.4° |
| C20 | C18 | C25 | 113.3° | 109.5° |
| C20 | C18 | H10 | 106.8° | 109.4° |
| C18 | C20 | H11 | 109.6° | 109.5° |
| C18 | C20 | H12 | 109.6° | 109.5° |
| C13 | C12 | N16 | 108.3° | 107.0° |
| C12 | C13 | C7 | 119.0° | 119.1° |
| C12 | C13 | C14 | 105.2° | 106.3° |
| C12 | N16 | C15 | 109.5° | 110.0° |
| C12 | N16 | H7 | 125.2° | 125.0° |
| N6 | C7 | C13 | 137.6° | 135.5° |
| C7 | N6 | C18 | 128.9° | 126.3° |
| C7 | C13 | C14 | 135.8° | 134.5° |
| N6 | C18 | C25 | 111.5° | 109.5° |
| N6 | C18 | H10 | 107.6° | 109.5° |
| C13 | C14 | C15 | 107.0° | 106.9° |
| C13 | C14 | H8 | 126.5° | 126.6° |
| N16 | C15 | C14 | 110.0° | 109.8° |
| N16 | C15 | H9 | 125.0° | 125.1° |
| C15 | N16 | H7 | 125.2° | 125.0° |
| C21 | C22 | C26 | 111.1° | 109.4° |
| C21 | C22 | C24 | 112.4° | 109.5° |
| C22 | C21 | H13 | 109.5° | 109.5° |
| C22 | C21 | H14 | 109.5° | 109.5° |
| C21 | C22 | H15 | 108.2° | 109.5° |
| C18 | C25 | C24 | 109.1° | 109.4° |
| C25 | C18 | H10 | 106.9° | 109.5° |
| C18 | C25 | H18 | 109.6° | 109.5° |
| C18 | C25 | H19 | 109.6° | 109.5° |
| C15 | C14 | H8 | 126.5° | 126.5° |
| C14 | C15 | H9 | 125.0° | 125.1° |
| C26 | C22 | C24 | 107.8° | 109.5° |
| C22 | C26 | N27 | 177.7° | 179.9° |
| C26 | C22 | H15 | 109.1° | 109.4° |
| C22 | C24 | C25 | 109.5° | 109.5° |
| C24 | C22 | H15 | 108.3° | 109.5° |
| C22 | C24 | H16 | 109.5° | 109.5° |
| C22 | C24 | H17 | 109.5° | 109.5° |
| C25 | C24 | H16 | 109.5° | 109.5° |
| C25 | C24 | H17 | 109.5° | 109.5° |
| C24 | C25 | H18 | 109.6° | 109.5° |
| C24 | C25 | H19 | 109.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C2 | C5 | N9 | 85.2° | 42.8° |
| O4 | C2 | C5 | C1 | 121.1° | 120.1° |
| O4 | C2 | C5 | H4 | 119.5° | 119.9° |
| O4 | C2 | C1 | H4 | 119.6° | 120.0° |
| O4 | C2 | C5 | N6 | 94.4° | 136.8° |
| O4 | C2 | C1 | H1 | 180.0° | 60.0° |
| O4 | C2 | C1 | H2 | 60.0° | 60.0° |
| O4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C8 | C10 | N11 | H6 | 180.0° | 180.0° |
| C10 | C8 | N9 | C7 | 179.8° | 179.6° |
| C10 | C8 | N9 | C5 | 179.3° | 179.9° |
| C8 | C10 | N11 | C12 | 0.8° | 0.1° |
| C10 | C8 | C7 | N6 | 179.9° | 180.0° |
| C10 | C8 | C7 | C13 | 0.6° | 0.1° |
| N11 | C10 | C8 | N9 | 179.5° | 179.7° |
| N11 | C10 | C8 | C7 | 0.7° | 0.1° |
| C10 | N11 | C12 | C13 | 0.6° | 0.1° |
| C10 | N11 | C12 | N16 | 179.8° | 180.0° |
| C8 | N9 | C5 | C2 | 179.4° | 179.8° |
| C8 | N9 | C5 | N6 | 1.0° | 0.5° |
| N9 | C8 | C7 | N6 | 0.3° | 0.3° |
| N9 | C8 | C7 | C13 | 179.7° | 179.8° |
| N9 | C8 | C10 | H6 | 0.4° | 0.3° |
| C5 | N9 | C8 | C7 | 0.4° | 0.4° |
| N9 | C5 | C2 | N6 | 179.6° | 179.7° |
| N9 | C5 | C2 | C1 | 35.9° | 77.2° |
| N9 | C5 | N6 | C7 | 1.2° | 0.3° |
| N9 | C5 | N6 | C18 | 178.8° | 179.8° |
| N9 | C5 | C2 | H4 | 155.3° | 162.7° |
| C8 | C7 | N6 | C5 | 0.9° | 0.0° |
| C8 | C7 | C13 | C12 | 0.4° | 0.1° |
| C8 | C7 | N6 | C13 | 179.2° | 179.9° |
| C8 | C7 | N6 | C18 | 179.1° | 179.9° |
| C8 | C7 | C13 | C14 | 179.5° | 180.0° |
| C7 | C8 | C10 | H6 | 179.3° | 179.9° |
| N11 | C12 | C13 | N16 | 179.7° | 179.9° |
| N11 | C12 | C13 | C7 | 0.4° | 0.1° |
| N11 | C12 | C13 | C14 | 179.8° | 180.0° |
| N11 | C12 | N16 | C15 | 179.7° | 180.0° |
| C12 | N11 | C10 | H6 | 179.3° | 179.9° |
| N11 | C12 | N16 | H7 | 0.2° | 0.1° |
| C5 | C2 | C1 | H4 | 119.5° | 120.0° |
| C2 | C5 | N6 | C7 | 179.2° | 180.0° |
| C2 | C5 | N6 | C18 | 0.9° | 0.1° |
| C5 | C2 | C1 | H1 | 59.2° | 60.0° |
| C5 | C2 | C1 | H2 | 60.8° | 180.0° |
| C5 | C2 | C1 | H3 | 179.2° | 60.0° |
| C5 | C2 | O4 | H5 | 180.0° | 60.0° |
| C1 | C2 | C5 | N6 | 144.5° | 103.1° |
| 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 | 57.4° | 60.0° |
| C5 | N6 | C18 | C20 | 121.6° | 120.0° |
| C5 | N6 | C7 | C18 | 179.9° | 179.9° |
| C5 | N6 | C7 | C13 | 180.0° | 179.9° |
| C5 | N6 | C18 | C25 | 111.5° | 120.0° |
| N6 | C5 | C2 | H4 | 25.1° | 16.9° |
| C5 | N6 | C18 | H10 | 5.4° | 0.0° |
| C21 | C20 | C18 | H11 | 119.9° | 120.0° |
| C21 | C20 | C18 | H12 | 119.9° | 120.0° |
| C21 | C20 | C18 | N6 | 176.1° | 180.0° |
| C20 | C21 | C22 | H13 | 120.0° | 120.0° |
| C20 | C21 | C22 | H14 | 120.0° | 120.0° |
| C21 | C20 | C18 | C25 | 58.0° | 60.0° |
| C20 | C21 | C22 | C26 | 179.4° | 180.0° |
| C20 | C21 | C22 | C24 | 58.6° | 60.0° |
| C21 | C20 | C18 | H10 | 59.5° | 60.0° |
| C21 | C20 | H11 | H12 | 120.3° | 120.0° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C20 | C21 | C22 | H15 | 60.8° | 60.0° |
| C20 | C18 | N6 | C7 | 58.3° | 60.1° |
| C20 | C18 | N6 | C25 | 126.9° | 120.0° |
| C20 | C18 | N6 | H10 | 116.2° | 120.0° |
| C18 | C20 | C21 | C22 | 56.1° | 60.0° |
| C20 | C18 | C25 | H10 | 117.4° | 120.0° |
| C20 | C18 | C25 | C24 | 58.1° | 60.0° |
| C18 | C20 | H11 | H12 | 120.2° | 120.0° |
| C18 | C20 | C21 | H13 | 63.9° | 60.0° |
| C18 | C20 | C21 | H14 | 176.0° | 180.0° |
| C20 | C18 | C25 | H18 | 61.9° | 60.0° |
| C20 | C18 | C25 | H19 | 178.0° | 180.0° |
| C12 | C13 | C7 | N6 | 179.5° | 180.0° |
| C12 | C13 | C7 | C14 | 179.1° | 179.9° |
| C13 | C12 | N16 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C12 | C13 | C14 | H8 | 179.3° | 180.0° |
| C13 | C12 | N16 | H7 | 179.9° | 180.0° |
| N16 | C12 | C13 | C7 | 179.9° | 180.0° |
| N16 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | N16 | C15 | H7 | 180.0° | 179.9° |
| C12 | N16 | C15 | C14 | 0.4° | 0.1° |
| C12 | N16 | C15 | H9 | 179.6° | 180.0° |
| N6 | C7 | C13 | C14 | 1.4° | 0.1° |
| C7 | N6 | C18 | C25 | 68.6° | 59.9° |
| C7 | N6 | C18 | H10 | 174.5° | 180.0° |
| C13 | C7 | N6 | C18 | 0.1° | 0.0° |
| C7 | C13 | C14 | C15 | 179.9° | 179.9° |
| C7 | C13 | C14 | H8 | 0.1° | 0.1° |
| N6 | C18 | C25 | H10 | 117.3° | 120.1° |
| N6 | C18 | C25 | C24 | 176.6° | 180.0° |
| N6 | C18 | C20 | H11 | 63.9° | 60.0° |
| N6 | C18 | C20 | H12 | 56.2° | 60.0° |
| N6 | C18 | C25 | H18 | 63.4° | 60.0° |
| N6 | C18 | C25 | H19 | 56.7° | 60.0° |
| C13 | C14 | C15 | N16 | 0.7° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.3° | 179.9° |
| N16 | C15 | C14 | H9 | 180.0° | 179.9° |
| N16 | C15 | C14 | H8 | 179.3° | 179.9° |
| C21 | C22 | C26 | C24 | 123.5° | 120.0° |
| C21 | C22 | C26 | H15 | 119.2° | 120.0° |
| C21 | C22 | C24 | H15 | 119.5° | 120.0° |
| C21 | C22 | C24 | C25 | 58.7° | 60.0° |
| C21 | C22 | C26 | N27 | 90.6° | 113.0° |
| C22 | C21 | C20 | H11 | 63.9° | 180.0° |
| C22 | C21 | C20 | H12 | 176.0° | 60.0° |
| C22 | C21 | H13 | H14 | 120.0° | 120.0° |
| C21 | C22 | C24 | H16 | 61.3° | 60.0° |
| C21 | C22 | C24 | H17 | 178.7° | 180.0° |
| C18 | C25 | C24 | C22 | 56.3° | 60.0° |
| C18 | C25 | C24 | H18 | 120.0° | 120.0° |
| C18 | C25 | C24 | H19 | 119.9° | 120.0° |
| C25 | C18 | C20 | H11 | 62.0° | 180.0° |
| C25 | C18 | C20 | H12 | 177.9° | 59.9° |
| C18 | C25 | C24 | H16 | 63.7° | 60.0° |
| C18 | C25 | C24 | H17 | 176.3° | 180.0° |
| C18 | C25 | H18 | H19 | 120.2° | 120.0° |
| C14 | C15 | N16 | H7 | 179.6° | 180.0° |
| C26 | C22 | C24 | H15 | 117.8° | 120.0° |
| C26 | C22 | C24 | C25 | 178.6° | 180.0° |
| C26 | C22 | C21 | H13 | 59.5° | 60.0° |
| C26 | C22 | C21 | H14 | 60.6° | 60.0° |
| C26 | C22 | C24 | H16 | 61.4° | 60.0° |
| C26 | C22 | C24 | H17 | 58.6° | 60.0° |
| C22 | C24 | C25 | H16 | 120.0° | 120.0° |
| C22 | C24 | C25 | H17 | 120.0° | 120.0° |
| C24 | C22 | C26 | N27 | 32.8° | 7.0° |
| C24 | C22 | C21 | H13 | 61.3° | 60.0° |
| C24 | C22 | C21 | H14 | 178.6° | 180.0° |
| C22 | C24 | H16 | H17 | 120.0° | 120.0° |
| C22 | C24 | C25 | H18 | 63.7° | 59.9° |
| C22 | C24 | C25 | H19 | 176.3° | 180.0° |
| C24 | C25 | C18 | H10 | 59.3° | 59.9° |
| C25 | C24 | C22 | H15 | 60.8° | 60.0° |
| C25 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | C25 | H18 | H19 | 120.2° | 120.0° |
| N27 | C26 | C22 | H15 | 150.1° | 127.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.4° | 180.0° |
| H2 | C1 | C2 | H4 | 179.6° | 60.0° |
| H3 | C1 | C2 | H4 | 59.6° | 60.0° |
| H4 | C2 | O4 | H5 | 61.3° | 180.0° |
| H8 | C14 | C15 | H9 | 0.7° | 0.0° |
| H9 | C15 | N16 | H7 | 0.4° | 0.1° |
| H10 | C18 | C20 | H11 | 179.4° | 60.0° |
| H10 | C18 | C20 | H12 | 60.5° | 179.9° |
| H10 | C18 | C25 | H18 | 179.3° | 179.9° |
| H10 | C18 | C25 | H19 | 60.6° | 60.0° |
| H11 | C20 | C21 | H13 | 176.2° | 60.0° |
| H11 | C20 | C21 | H14 | 56.1° | 60.0° |
| H12 | C20 | C21 | H13 | 56.0° | 180.0° |
| H12 | C20 | C21 | H14 | 64.0° | 60.0° |
| H13 | C21 | C22 | H15 | 179.2° | 180.0° |
| H14 | C21 | C22 | H15 | 59.2° | 59.9° |
| H15 | C22 | C24 | H16 | 179.2° | 180.0° |
| H15 | C22 | C24 | H17 | 59.2° | 60.0° |
| H16 | C24 | C25 | H18 | 176.3° | 179.9° |
| H16 | C24 | C25 | H19 | 56.3° | 60.0° |
| H17 | C24 | C25 | H18 | 56.3° | 60.1° |
| H17 | C24 | C25 | H19 | 63.7° | 60.0° |
