1B4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C21 | O20 | sing | 1.43Å | 1.44Å | |
| C25 | N23 | sing | 1.47Å | 1.46Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| O20 | C14 | sing | 1.36Å | 1.38Å | |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| O24 | C22 | doub | 1.22Å | 1.22Å | |
| N23 | C22 | sing | 1.35Å | 1.35Å | |
| C22 | C8 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O18 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.48Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N5 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C4 | sing | 1.48Å | 1.49Å | |
| C1 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | O16 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N10 | sing | 1.35Å | 1.36Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.44Å | |
| C6 | N10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | N23 | 110.0° | 109.5° |
| C26 | C25 | C27 | 108.8° | 109.5° |
| C26 | C25 | H16 | 110.5° | 109.5° |
| C25 | C26 | H17 | 109.5° | 109.4° |
| C25 | C26 | H18 | 109.4° | 109.5° |
| C25 | C26 | H19 | 109.5° | 109.5° |
| C21 | O20 | C14 | 112.8° | 117.0° |
| O20 | C21 | H12 | 109.5° | 109.5° |
| O20 | C21 | H13 | 109.5° | 109.5° |
| O20 | C21 | H14 | 109.5° | 109.5° |
| N23 | C25 | C27 | 105.7° | 109.5° |
| C25 | N23 | C22 | 124.9° | 120.0° |
| C25 | N23 | H15 | 117.6° | 120.0° |
| N23 | C25 | H16 | 111.4° | 109.4° |
| C27 | C25 | H16 | 110.3° | 109.5° |
| C25 | C27 | H20 | 109.5° | 109.5° |
| C25 | C27 | H21 | 109.5° | 109.5° |
| C25 | C27 | H22 | 109.5° | 109.5° |
| O20 | C14 | C15 | 122.7° | 120.0° |
| O20 | C14 | C13 | 117.9° | 120.0° |
| C19 | O18 | C13 | 112.3° | 117.0° |
| O18 | C19 | H9 | 109.5° | 109.5° |
| O18 | C19 | H10 | 109.5° | 109.5° |
| O18 | C19 | H11 | 109.5° | 109.5° |
| O24 | C22 | N23 | 121.9° | 120.0° |
| O24 | C22 | C8 | 121.9° | 119.9° |
| N23 | C22 | C8 | 116.2° | 120.0° |
| C22 | N23 | H15 | 117.5° | 120.0° |
| C22 | C8 | C7 | 125.6° | 126.8° |
| C22 | C8 | C9 | 127.9° | 126.7° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C14 | C15 | C1 | 120.8° | 120.0° |
| C14 | C15 | H5 | 119.6° | 120.0° |
| C14 | C13 | O18 | 119.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.1° |
| C15 | C1 | C4 | 120.5° | 120.0° |
| C15 | C1 | C11 | 119.0° | 119.9° |
| C1 | C15 | H5 | 119.6° | 120.0° |
| O18 | C13 | C12 | 120.9° | 119.9° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | O16 | 118.6° | 120.0° |
| C7 | C8 | C9 | 106.4° | 106.4° |
| C8 | C7 | N5 | 133.8° | 133.9° |
| C8 | C7 | C6 | 106.2° | 105.8° |
| C8 | C9 | N10 | 109.4° | 109.8° |
| C8 | C9 | H2 | 125.3° | 125.1° |
| C7 | N5 | C4 | 121.1° | 119.6° |
| N5 | C7 | C6 | 120.0° | 120.3° |
| N5 | C4 | C1 | 120.0° | 120.0° |
| N5 | C4 | C3 | 118.6° | 120.1° |
| C4 | C1 | C11 | 120.5° | 120.1° |
| C1 | C4 | C3 | 121.4° | 119.9° |
| C1 | C11 | C12 | 121.0° | 120.0° |
| C1 | C11 | H4 | 119.5° | 120.0° |
| C7 | C6 | N10 | 107.1° | 107.4° |
| C7 | C6 | N2 | 119.0° | 119.5° |
| C11 | C12 | O16 | 121.7° | 120.0° |
| C12 | C11 | H4 | 119.5° | 120.0° |
| C12 | O16 | C17 | 112.3° | 117.0° |
| C4 | C3 | N2 | 120.6° | 120.5° |
| C4 | C3 | H1 | 119.7° | 119.8° |
| C9 | N10 | C6 | 110.9° | 110.5° |
| N10 | C9 | H2 | 125.3° | 125.0° |
| C9 | N10 | H3 | 124.5° | 124.8° |
| O16 | C17 | H6 | 109.5° | 109.5° |
| O16 | C17 | H7 | 109.4° | 109.4° |
| O16 | C17 | H8 | 109.5° | 109.4° |
| N10 | C6 | N2 | 133.9° | 133.0° |
| C6 | N10 | H3 | 124.6° | 124.7° |
| C6 | N2 | C3 | 120.7° | 120.1° |
| N2 | C3 | H1 | 119.7° | 119.8° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H11 | 109.4° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H17 | C26 | H19 | 109.4° | 109.5° |
| H18 | C26 | H19 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | N23 | C27 | 117.3° | 120.0° |
| C26 | C25 | N23 | H16 | 122.9° | 120.0° |
| C26 | C25 | C27 | H16 | 121.3° | 120.0° |
| C26 | C25 | N23 | C22 | 137.3° | 155.0° |
| C26 | C25 | N23 | H15 | 42.7° | 25.0° |
| C25 | C26 | H17 | H18 | 120.0° | 120.0° |
| C25 | C26 | H17 | H19 | 120.0° | 120.0° |
| C25 | C26 | H18 | H19 | 120.0° | 120.0° |
| C26 | C25 | C27 | H20 | 180.0° | 60.0° |
| C26 | C25 | C27 | H21 | 60.0° | 60.0° |
| C26 | C25 | C27 | H22 | 60.0° | 180.0° |
| C21 | O20 | C14 | C15 | 1.9° | 0.0° |
| C21 | O20 | C14 | C13 | 179.2° | 179.4° |
| O20 | C21 | H12 | H13 | 120.0° | 120.0° |
| O20 | C21 | H12 | H14 | 120.0° | 120.0° |
| O20 | C21 | H13 | H14 | 120.0° | 120.0° |
| N23 | C25 | C27 | H16 | 120.6° | 119.9° |
| C25 | N23 | C22 | O24 | 0.1° | 0.0° |
| C25 | N23 | C22 | H15 | 180.0° | 180.0° |
| C25 | N23 | C22 | C8 | 177.6° | 180.0° |
| N23 | C25 | C26 | H17 | 180.0° | 60.0° |
| N23 | C25 | C26 | H18 | 60.0° | 180.0° |
| N23 | C25 | C26 | H19 | 60.0° | 60.0° |
| N23 | C25 | C27 | H20 | 61.9° | 180.0° |
| N23 | C25 | C27 | H21 | 178.1° | 60.0° |
| N23 | C25 | C27 | H22 | 58.1° | 59.9° |
| C27 | C25 | N23 | C22 | 105.4° | 85.0° |
| C27 | C25 | N23 | H15 | 74.6° | 95.0° |
| C27 | C25 | C26 | H17 | 64.7° | 60.0° |
| C27 | C25 | C26 | H18 | 175.3° | 60.0° |
| C27 | C25 | C26 | H19 | 55.3° | 180.0° |
| C25 | C27 | H20 | H21 | 120.0° | 120.0° |
| C25 | C27 | H20 | H22 | 120.0° | 120.0° |
| C25 | C27 | H21 | H22 | 120.0° | 120.0° |
| O20 | C14 | C15 | C13 | 178.9° | 179.4° |
| O20 | C14 | C15 | C1 | 179.3° | 179.9° |
| O20 | C14 | C13 | O18 | 2.1° | 0.3° |
| O20 | C14 | C13 | C12 | 179.9° | 179.7° |
| O20 | C14 | C15 | H5 | 0.7° | 0.5° |
| C14 | O20 | C21 | H12 | 180.0° | 59.9° |
| C14 | O20 | C21 | H13 | 60.0° | 180.0° |
| C14 | O20 | C21 | H14 | 60.0° | 60.0° |
| C19 | O18 | C13 | C14 | 103.9° | 90.0° |
| C19 | O18 | C13 | C12 | 78.1° | 90.0° |
| O18 | C19 | H9 | H10 | 120.0° | 120.0° |
| O18 | C19 | H9 | H11 | 120.0° | 120.0° |
| O18 | C19 | H10 | H11 | 120.0° | 120.0° |
| O24 | C22 | N23 | C8 | 177.5° | 179.9° |
| O24 | C22 | C8 | C7 | 164.9° | 0.0° |
| O24 | C22 | C8 | C9 | 19.2° | 179.9° |
| O24 | C22 | N23 | H15 | 179.9° | 179.9° |
| N23 | C22 | C8 | C7 | 17.6° | 180.0° |
| N23 | C22 | C8 | C9 | 158.3° | 0.0° |
| C22 | N23 | C25 | H16 | 14.4° | 35.0° |
| C22 | C8 | C7 | C9 | 176.7° | 180.0° |
| C22 | C8 | C7 | N5 | 2.5° | 0.1° |
| C22 | C8 | C7 | C6 | 177.4° | 180.0° |
| C22 | C8 | C9 | N10 | 177.5° | 180.0° |
| C22 | C8 | C9 | H2 | 2.5° | 0.0° |
| C8 | C22 | N23 | H15 | 2.4° | 0.0° |
| C14 | C15 | C1 | H5 | 180.0° | 179.6° |
| C15 | C14 | C13 | O18 | 178.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.9° | 0.3° |
| C14 | C15 | C1 | C4 | 178.8° | 179.7° |
| C14 | C15 | C1 | C11 | 0.4° | 0.5° |
| C13 | C14 | C15 | C1 | 0.4° | 0.5° |
| C14 | C13 | O18 | C12 | 177.9° | 179.9° |
| C14 | C13 | C12 | C11 | 0.7° | 0.1° |
| C14 | C13 | C12 | O16 | 178.6° | 180.0° |
| C13 | C14 | C15 | H5 | 179.6° | 179.9° |
| C15 | C1 | C4 | N5 | 0.7° | 4.8° |
| C15 | C1 | C4 | C11 | 178.4° | 179.8° |
| C15 | C1 | C11 | C12 | 0.6° | 0.2° |
| C15 | C1 | C4 | C3 | 178.7° | 175.3° |
| C15 | C1 | C11 | H4 | 179.4° | 179.9° |
| O18 | C13 | C12 | C11 | 178.6° | 180.0° |
| O18 | C13 | C12 | O16 | 0.7° | 0.0° |
| C13 | O18 | C19 | H9 | 180.0° | 60.0° |
| C13 | O18 | C19 | H10 | 60.0° | 60.0° |
| C13 | O18 | C19 | H11 | 60.0° | 179.9° |
| C13 | C12 | C11 | C1 | 0.1° | 0.0° |
| C13 | C12 | C11 | O16 | 179.3° | 180.0° |
| C13 | C12 | O16 | C17 | 174.7° | 180.0° |
| C13 | C12 | C11 | H4 | 179.9° | 179.9° |
| C8 | C7 | N5 | C6 | 179.9° | 179.9° |
| C8 | C7 | N5 | C4 | 179.7° | 180.0° |
| C7 | C8 | C9 | N10 | 1.0° | 0.0° |
| C8 | C7 | C6 | N10 | 0.2° | 0.0° |
| C8 | C7 | C6 | N2 | 179.9° | 179.9° |
| C7 | C8 | C9 | H2 | 179.0° | 180.0° |
| C9 | C8 | C7 | N5 | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C8 | C9 | N10 | H2 | 180.0° | 180.0° |
| C8 | C9 | N10 | C6 | 0.9° | 0.0° |
| C8 | C9 | N10 | H3 | 179.1° | 179.9° |
| C7 | N5 | C4 | C1 | 179.0° | 180.0° |
| C7 | N5 | C4 | C3 | 0.9° | 0.0° |
| N5 | C7 | C6 | N10 | 179.7° | 180.0° |
| N5 | C7 | C6 | N2 | 0.2° | 0.1° |
| N5 | C4 | C1 | C3 | 178.1° | 180.0° |
| N5 | C4 | C1 | C11 | 177.7° | 175.0° |
| C4 | N5 | C7 | C6 | 0.4° | 0.0° |
| N5 | C4 | C3 | N2 | 1.2° | 0.1° |
| N5 | C4 | C3 | H1 | 178.8° | 179.9° |
| C4 | C1 | C11 | C12 | 179.1° | 180.0° |
| C1 | C4 | C3 | N2 | 179.3° | 180.0° |
| C1 | C4 | C3 | H1 | 0.7° | 0.1° |
| C4 | C1 | C11 | H4 | 1.0° | 0.1° |
| C4 | C1 | C15 | H5 | 1.2° | 0.2° |
| C1 | C11 | C12 | H4 | 180.0° | 179.9° |
| C1 | C11 | C12 | O16 | 179.4° | 180.0° |
| C11 | C1 | C4 | C3 | 0.3° | 5.0° |
| C11 | C1 | C15 | H5 | 179.6° | 179.9° |
| C7 | C6 | N10 | C9 | 0.4° | 0.0° |
| C7 | C6 | N10 | N2 | 179.9° | 179.9° |
| C7 | C6 | N2 | C3 | 0.5° | 0.1° |
| C7 | C6 | N10 | H3 | 179.6° | 180.0° |
| C11 | C12 | O16 | C17 | 6.1° | 0.1° |
| O16 | C12 | C11 | H4 | 0.7° | 0.1° |
| C12 | O16 | C17 | H6 | 180.0° | 180.0° |
| C12 | O16 | C17 | H7 | 60.0° | 60.0° |
| C12 | O16 | C17 | H8 | 60.0° | 60.0° |
| C4 | C3 | N2 | C6 | 1.0° | 0.1° |
| C4 | C3 | N2 | H1 | 180.0° | 179.8° |
| C9 | N10 | C6 | H3 | 180.0° | 179.9° |
| C9 | N10 | C6 | N2 | 179.5° | 179.9° |
| O16 | C17 | H6 | H7 | 120.0° | 120.0° |
| O16 | C17 | H6 | H8 | 120.0° | 120.0° |
| O16 | C17 | H7 | H8 | 120.0° | 119.9° |
| N10 | C6 | N2 | C3 | 179.4° | 180.0° |
| C6 | N10 | C9 | H2 | 179.1° | 180.0° |
| C6 | N2 | C3 | H1 | 179.0° | 180.0° |
| N2 | C6 | N10 | H3 | 0.5° | 0.1° |
| H2 | C9 | N10 | H3 | 0.9° | 0.1° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C19 | H10 | H11 | 120.0° | 120.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
| H15 | N23 | C25 | H16 | 165.6° | 145.0° |
| H16 | C25 | C26 | H17 | 56.6° | 179.9° |
| H16 | C25 | C26 | H18 | 63.5° | 60.1° |
| H16 | C25 | C26 | H19 | 176.5° | 60.0° |
| H16 | C25 | C27 | H20 | 58.7° | 60.1° |
| H16 | C25 | C27 | H21 | 61.3° | 179.9° |
| H16 | C25 | C27 | H22 | 178.7° | 60.0° |
| H17 | C26 | H18 | H19 | 120.0° | 120.0° |
| H20 | C27 | H21 | H22 | 120.0° | 120.0° |
