71D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C20 | sing | 1.43Å | 1.44Å | |
| N3 | C14 | trip | 1.14Å | 1.14Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| N5 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| O | C15 | doub | 1.21Å | 1.23Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C1 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C15 | N4 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| N4 | C16 | sing | 1.46Å | 1.47Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C | N | sing | 1.38Å | 1.33Å | |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O1 | C20 | 113.2° | 114.0° |
| O1 | C21 | H18 | 109.5° | 109.5° |
| O1 | C21 | H19 | 109.5° | 109.5° |
| O1 | C21 | H20 | 109.5° | 109.5° |
| O1 | C20 | C19 | 109.1° | 109.4° |
| O1 | C20 | H13 | 109.6° | 109.5° |
| O1 | C20 | H14 | 109.6° | 109.5° |
| N3 | C14 | C13 | 177.7° | 179.9° |
| C20 | C19 | N5 | 109.9° | 109.4° |
| C20 | C19 | H11 | 109.4° | 109.5° |
| C20 | C19 | H12 | 109.3° | 109.5° |
| C19 | C20 | H13 | 109.6° | 109.4° |
| C19 | C20 | H14 | 109.6° | 109.5° |
| C19 | N5 | C2 | 120.4° | 124.8° |
| C19 | N5 | C11 | 125.2° | 124.9° |
| N5 | C19 | H11 | 109.4° | 109.5° |
| N5 | C19 | H12 | 109.4° | 109.5° |
| C14 | C13 | C15 | 109.2° | 109.4° |
| C14 | C13 | C12 | 110.7° | 109.5° |
| C14 | C13 | H3 | 108.7° | 109.5° |
| C1 | N2 | C2 | 112.5° | 120.7° |
| N2 | C1 | N1 | 128.7° | 122.7° |
| N2 | C1 | H1 | 115.6° | 118.7° |
| N2 | C2 | N5 | 125.8° | 134.1° |
| N2 | C2 | C3 | 125.6° | 118.5° |
| C2 | N5 | C11 | 106.5° | 110.3° |
| N5 | C2 | C3 | 108.6° | 107.4° |
| N5 | C11 | C12 | 119.2° | 125.2° |
| N5 | C11 | C4 | 109.8° | 109.6° |
| O | C15 | C13 | 121.0° | 120.0° |
| O | C15 | N4 | 123.2° | 120.0° |
| C18 | C16 | N4 | 110.6° | 109.5° |
| C18 | C16 | C17 | 111.7° | 109.5° |
| C18 | C16 | H4 | 107.8° | 109.4° |
| C16 | C18 | H8 | 109.5° | 109.5° |
| C16 | C18 | H9 | 109.5° | 109.5° |
| C16 | C18 | H10 | 109.5° | 109.5° |
| C1 | N1 | C | 118.1° | 121.0° |
| N1 | C1 | H1 | 115.6° | 118.7° |
| C2 | C3 | C | 116.0° | 118.8° |
| C2 | C3 | C4 | 106.1° | 106.2° |
| C13 | C15 | N4 | 115.8° | 120.0° |
| C15 | C13 | C12 | 112.6° | 109.5° |
| C15 | C13 | H3 | 107.9° | 109.4° |
| C15 | N4 | C16 | 123.8° | 120.0° |
| C15 | N4 | H15 | 118.1° | 120.0° |
| C13 | C12 | C11 | 113.7° | 109.5° |
| C12 | C13 | H3 | 107.6° | 109.5° |
| C13 | C12 | H16 | 108.4° | 109.5° |
| C13 | C12 | H17 | 108.4° | 109.5° |
| N4 | C16 | C17 | 110.4° | 109.5° |
| N4 | C16 | H4 | 108.4° | 109.5° |
| C16 | N4 | H15 | 118.1° | 120.0° |
| C12 | C11 | C4 | 130.9° | 125.2° |
| C11 | C12 | H16 | 108.4° | 109.5° |
| C11 | C12 | H17 | 108.4° | 109.5° |
| C11 | C4 | C3 | 106.9° | 106.5° |
| C11 | C4 | C5 | 129.8° | 126.8° |
| N1 | C | C3 | 119.1° | 118.3° |
| N1 | C | N | 117.6° | 120.8° |
| C | C3 | C4 | 137.4° | 135.0° |
| C3 | C | N | 123.3° | 120.9° |
| C3 | C4 | C5 | 123.3° | 126.7° |
| C17 | C16 | H4 | 107.8° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.5° | 109.4° |
| C | N | H21 | 109.5° | 119.9° |
| C | N | H22 | 109.5° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | C10 | 120.2° | 120.1° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C6 | C5 | C10 | 118.8° | 119.8° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C7 | C8 | 119.2° | 120.1° |
| C7 | C6 | H2 | 119.7° | 120.1° |
| C6 | C7 | H25 | 120.4° | 119.9° |
| C5 | C10 | C9 | 120.9° | 119.9° |
| C5 | C10 | H23 | 119.5° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.2° |
| C7 | C8 | CL | 119.5° | 119.9° |
| C8 | C7 | H25 | 120.4° | 120.0° |
| C10 | C9 | C8 | 119.2° | 120.1° |
| C9 | C10 | H23 | 119.6° | 120.1° |
| C10 | C9 | H24 | 120.4° | 120.0° |
| C9 | C8 | CL | 119.1° | 119.9° |
| C8 | C9 | H24 | 120.4° | 119.9° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.5° | 109.4° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.4° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H18 | C21 | H20 | 109.4° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | N | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O1 | C20 | C19 | 163.4° | 180.0° |
| C21 | O1 | C20 | H13 | 43.5° | 60.0° |
| C21 | O1 | C20 | H14 | 76.6° | 60.0° |
| O1 | C21 | H18 | H19 | 120.0° | 120.0° |
| O1 | C21 | H18 | H20 | 120.0° | 120.0° |
| O1 | C21 | H19 | H20 | 120.0° | 120.0° |
| O1 | C20 | C19 | H13 | 120.0° | 120.0° |
| O1 | C20 | C19 | H14 | 120.0° | 120.0° |
| O1 | C20 | C19 | N5 | 142.4° | 178.8° |
| O1 | C20 | C19 | H11 | 22.4° | 61.2° |
| O1 | C20 | C19 | H12 | 97.5° | 58.9° |
| O1 | C20 | H13 | H14 | 120.2° | 120.1° |
| C20 | O1 | C21 | H18 | 180.0° | 60.0° |
| C20 | O1 | C21 | H19 | 60.0° | 60.0° |
| C20 | O1 | C21 | H20 | 60.0° | 180.0° |
| N3 | C14 | C13 | C15 | 107.9° | 172.3° |
| N3 | C14 | C13 | C12 | 16.5° | 67.6° |
| N3 | C14 | C13 | H3 | 134.6° | 52.4° |
| C20 | C19 | N5 | H11 | 120.1° | 120.0° |
| C20 | C19 | N5 | H12 | 120.1° | 120.0° |
| C20 | C19 | N5 | C2 | 116.3° | 87.1° |
| C20 | C19 | N5 | C11 | 99.1° | 92.9° |
| C20 | C19 | H11 | H12 | 119.8° | 120.0° |
| C19 | C20 | H13 | H14 | 120.2° | 120.0° |
| C19 | N5 | C2 | N2 | 43.3° | 0.9° |
| C19 | N5 | C2 | C11 | 150.4° | 179.9° |
| C19 | N5 | C2 | C3 | 136.3° | 180.0° |
| C19 | N5 | C11 | C12 | 41.8° | 0.0° |
| C19 | N5 | C11 | C4 | 133.7° | 180.0° |
| N5 | C19 | H11 | H12 | 119.8° | 120.0° |
| N5 | C19 | C20 | H13 | 97.6° | 61.2° |
| N5 | C19 | C20 | H14 | 22.5° | 58.8° |
| C14 | C13 | C15 | O | 93.1° | 120.0° |
| C14 | C13 | C15 | C12 | 123.4° | 120.0° |
| C14 | C13 | C15 | H3 | 118.0° | 120.0° |
| C14 | C13 | C15 | N4 | 86.5° | 60.0° |
| C14 | C13 | C12 | H3 | 118.7° | 120.0° |
| C14 | C13 | C12 | C11 | 42.6° | 65.9° |
| C14 | C13 | C12 | H16 | 78.0° | 54.2° |
| C14 | C13 | C12 | H17 | 163.3° | 174.1° |
| C1 | N2 | C2 | N5 | 179.0° | 179.5° |
| N2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C1 | N2 | C2 | C3 | 0.6° | 0.5° |
| N2 | C1 | N1 | C | 0.9° | 0.3° |
| N2 | C2 | N5 | C3 | 179.6° | 179.1° |
| N2 | C2 | N5 | C11 | 166.3° | 179.0° |
| C2 | N2 | C1 | N1 | 0.8° | 0.0° |
| N2 | C2 | C3 | C | 1.6° | 0.8° |
| N2 | C2 | C3 | C4 | 172.2° | 179.2° |
| C2 | N2 | C1 | H1 | 179.2° | 179.7° |
| C2 | N5 | C11 | C12 | 169.6° | 180.0° |
| C2 | N5 | C11 | C4 | 14.9° | 0.0° |
| N5 | C2 | C3 | C | 178.0° | 180.0° |
| N5 | C2 | C3 | C4 | 8.2° | 0.0° |
| C2 | N5 | C19 | H11 | 123.6° | 32.9° |
| C2 | N5 | C19 | H12 | 3.7° | 152.9° |
| C11 | N5 | C2 | C3 | 14.1° | 0.0° |
| N5 | C11 | C12 | C13 | 116.0° | 84.2° |
| N5 | C11 | C12 | C4 | 174.5° | 180.0° |
| N5 | C11 | C4 | C3 | 9.8° | 0.0° |
| N5 | C11 | C4 | C5 | 169.9° | 180.0° |
| C11 | N5 | C19 | H11 | 21.0° | 147.0° |
| C11 | N5 | C19 | H12 | 140.9° | 27.0° |
| N5 | C11 | C12 | H16 | 4.6° | 155.8° |
| N5 | C11 | C12 | H17 | 123.3° | 35.9° |
| O | C15 | C13 | N4 | 179.6° | 179.9° |
| O | C15 | C13 | C12 | 30.3° | 0.0° |
| O | C15 | N4 | C16 | 30.1° | 0.1° |
| O | C15 | C13 | H3 | 148.9° | 120.1° |
| O | C15 | N4 | H15 | 149.9° | 180.0° |
| C18 | C16 | N4 | C15 | 58.5° | 154.9° |
| C18 | C16 | N4 | C17 | 124.1° | 120.0° |
| C18 | C16 | N4 | H4 | 118.0° | 120.0° |
| C18 | C16 | C17 | H4 | 118.3° | 120.0° |
| C18 | C16 | C17 | H5 | 180.0° | 60.0° |
| C18 | C16 | C17 | H6 | 60.0° | 180.0° |
| C18 | C16 | C17 | H7 | 60.0° | 60.0° |
| C16 | C18 | H8 | H9 | 120.0° | 120.1° |
| C16 | C18 | H8 | H10 | 120.0° | 120.0° |
| C16 | C18 | H9 | H10 | 120.0° | 120.0° |
| C18 | C16 | N4 | H15 | 121.5° | 25.0° |
| C1 | N1 | C | C3 | 0.4° | 0.0° |
| C1 | N1 | C | N | 179.8° | 179.5° |
| C2 | C3 | C4 | C11 | 0.9° | 0.0° |
| C2 | C3 | C | N1 | 1.5° | 0.5° |
| C2 | C3 | C | C4 | 171.3° | 179.9° |
| C2 | C3 | C | N | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 178.8° | 180.0° |
| C15 | C13 | C12 | H3 | 118.8° | 120.0° |
| C13 | C15 | N4 | C16 | 150.3° | 180.0° |
| C15 | C13 | C12 | C11 | 165.2° | 174.1° |
| C13 | C15 | N4 | H15 | 29.7° | 0.1° |
| C15 | C13 | C12 | H16 | 44.5° | 65.8° |
| C15 | C13 | C12 | H17 | 74.2° | 54.1° |
| N4 | C15 | C13 | C12 | 150.1° | 179.9° |
| C15 | N4 | C16 | H15 | 180.0° | 179.9° |
| C15 | N4 | C16 | C17 | 177.4° | 85.1° |
| N4 | C15 | C13 | H3 | 31.5° | 60.0° |
| C15 | N4 | C16 | H4 | 59.5° | 35.0° |
| C13 | C12 | C11 | H16 | 120.7° | 120.0° |
| C13 | C12 | C11 | H17 | 120.6° | 120.0° |
| C13 | C12 | C11 | C4 | 58.4° | 95.8° |
| C13 | C12 | H16 | H17 | 118.0° | 120.0° |
| N4 | C16 | C17 | H4 | 118.3° | 120.0° |
| N4 | C16 | C17 | H5 | 56.5° | 180.0° |
| N4 | C16 | C17 | H6 | 176.5° | 60.0° |
| N4 | C16 | C17 | H7 | 63.5° | 60.0° |
| N4 | C16 | C18 | H8 | 180.0° | 60.0° |
| N4 | C16 | C18 | H9 | 60.0° | 60.0° |
| N4 | C16 | C18 | H10 | 60.0° | 180.0° |
| C12 | C11 | C4 | C3 | 175.3° | 180.0° |
| C12 | C11 | C4 | C5 | 5.0° | 0.0° |
| C11 | C12 | C13 | H3 | 76.1° | 54.1° |
| C11 | C12 | H16 | H17 | 118.1° | 120.0° |
| C11 | C4 | C3 | C | 170.9° | 179.9° |
| C11 | C4 | C3 | C5 | 179.7° | 180.0° |
| C11 | C4 | C5 | C6 | 92.4° | 65.3° |
| C11 | C4 | C5 | C10 | 90.5° | 115.0° |
| C4 | C11 | C12 | H16 | 179.1° | 24.2° |
| C4 | C11 | C12 | H17 | 62.2° | 144.1° |
| N1 | C | C3 | N | 179.8° | 179.5° |
| N1 | C | C3 | C4 | 169.8° | 179.4° |
| C | N1 | C1 | H1 | 179.1° | 180.0° |
| N1 | C | N | H21 | 0.0° | 179.5° |
| N1 | C | N | H22 | 120.0° | 0.6° |
| C | C3 | C4 | C5 | 9.4° | 0.0° |
| C3 | C | N | H21 | 179.8° | 0.0° |
| C3 | C | N | H22 | 59.8° | 179.9° |
| C4 | C3 | C | N | 10.0° | 0.1° |
| C3 | C4 | C5 | C6 | 87.3° | 114.7° |
| C3 | C4 | C5 | C10 | 89.9° | 65.0° |
| C16 | C17 | H5 | H6 | 120.0° | 119.9° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 119.9° |
| C17 | C16 | C18 | H8 | 56.6° | 60.0° |
| C17 | C16 | C18 | H9 | 176.6° | 180.0° |
| C17 | C16 | C18 | H10 | 63.4° | 60.0° |
| C17 | C16 | N4 | H15 | 2.6° | 95.0° |
| C | N | H21 | H22 | 120.0° | 180.0° |
| C4 | C5 | C6 | C10 | 177.2° | 179.7° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C4 | C5 | C10 | C9 | 176.6° | 180.0° |
| C4 | C5 | C6 | H2 | 3.3° | 0.1° |
| C4 | C5 | C10 | H23 | 3.4° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.3° |
| C6 | C5 | C10 | H23 | 179.4° | 179.7° |
| C5 | C6 | C7 | H25 | 179.8° | 180.0° |
| C7 | C6 | C5 | C10 | 0.4° | 0.3° |
| C6 | C7 | C8 | H25 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C6 | C7 | C8 | CL | 179.4° | 180.0° |
| C5 | C10 | C9 | H23 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C5 | C6 | H2 | 179.5° | 179.8° |
| C5 | C10 | C9 | H24 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C7 | C8 | C9 | CL | 179.4° | 179.7° |
| C8 | C7 | C6 | H2 | 179.8° | 179.9° |
| C7 | C8 | C9 | H24 | 179.8° | 179.7° |
| C10 | C9 | C8 | H24 | 180.0° | 180.0° |
| C10 | C9 | C8 | CL | 179.2° | 180.0° |
| C8 | C9 | C10 | H23 | 179.5° | 180.0° |
| C9 | C8 | C7 | H25 | 179.9° | 179.8° |
| CL | C8 | C9 | H24 | 0.8° | 0.0° |
| CL | C8 | C7 | H25 | 0.7° | 0.1° |
| H2 | C6 | C7 | H25 | 0.2° | 0.0° |
| H3 | C13 | C12 | H16 | 163.3° | 174.2° |
| H3 | C13 | C12 | H17 | 44.6° | 65.9° |
| H4 | C16 | C17 | H5 | 61.7° | 60.0° |
| H4 | C16 | C17 | H6 | 58.3° | 60.0° |
| H4 | C16 | C17 | H7 | 178.3° | 180.0° |
| H4 | C16 | C18 | H8 | 61.6° | 180.0° |
| H4 | C16 | C18 | H9 | 58.4° | 60.0° |
| H4 | C16 | C18 | H10 | 178.4° | 60.0° |
| H4 | C16 | N4 | H15 | 120.5° | 144.9° |
| H5 | C17 | H6 | H7 | 120.0° | 120.1° |
| H8 | C18 | H9 | H10 | 120.0° | 119.9° |
| H11 | C19 | C20 | H13 | 142.3° | 58.8° |
| H11 | C19 | C20 | H14 | 97.6° | 178.8° |
| H12 | C19 | C20 | H13 | 22.5° | 178.9° |
| H12 | C19 | C20 | H14 | 142.5° | 61.1° |
| H18 | C21 | H19 | H20 | 120.0° | 119.9° |
| H23 | C10 | C9 | H24 | 0.5° | 0.0° |
