IRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.50Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C10 | sing | 1.50Å | 1.50Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| N3 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| N | C9 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C14 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.45Å | 1.48Å | Aromatic |
| C9 | C12 | doub | 1.42Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N2 | sing | 1.38Å | 1.34Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.43Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.48Å | |
| C5 | C4 | trip | 1.17Å | 1.19Å | |
| C4 | C2 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 114.2° | 113.6° |
| C18 | C19 | C20 | 112.5° | 109.5° |
| C19 | C18 | H16 | 108.3° | 108.7° |
| C19 | C18 | H17 | 108.3° | 108.7° |
| C18 | C19 | H18 | 108.7° | 109.4° |
| C18 | C19 | H19 | 108.7° | 109.4° |
| C18 | C17 | C16 | 120.8° | 122.4° |
| C18 | C17 | C14 | 123.4° | 118.9° |
| C17 | C18 | H16 | 108.3° | 108.6° |
| C17 | C18 | H17 | 108.3° | 108.6° |
| C19 | C20 | C10 | 116.6° | 111.2° |
| C20 | C19 | H18 | 108.7° | 109.5° |
| C20 | C19 | H19 | 108.7° | 109.5° |
| C19 | C20 | H20 | 107.7° | 109.1° |
| C19 | C20 | H21 | 107.7° | 109.1° |
| C20 | C10 | N | 119.7° | 127.7° |
| C20 | C10 | C11 | 131.3° | 123.2° |
| C10 | C20 | H20 | 107.7° | 109.2° |
| C10 | C20 | H21 | 107.7° | 109.1° |
| C16 | C17 | C14 | 115.6° | 118.5° |
| C17 | C16 | N3 | 124.6° | 118.7° |
| C17 | C16 | H13 | 117.7° | 120.6° |
| C17 | C14 | C11 | 120.9° | 117.2° |
| C17 | C14 | N1 | 121.7° | 119.7° |
| C16 | N3 | C15 | 115.1° | 121.4° |
| N3 | C16 | H13 | 117.7° | 120.6° |
| N | C10 | C11 | 109.0° | 109.2° |
| C10 | N | C9 | 109.6° | 110.2° |
| C10 | N | H22 | 125.2° | 124.9° |
| C10 | C11 | C14 | 132.6° | 120.7° |
| C10 | C11 | C12 | 105.9° | 107.6° |
| N3 | C15 | N1 | 125.5° | 121.8° |
| N3 | C15 | N2 | 117.3° | 119.1° |
| N | C9 | C12 | 108.7° | 107.5° |
| N | C9 | C8 | 129.4° | 131.6° |
| C9 | N | H22 | 125.2° | 124.9° |
| C11 | C14 | N1 | 117.3° | 123.1° |
| C14 | C11 | C12 | 121.5° | 131.7° |
| C14 | N1 | C15 | 117.4° | 119.8° |
| C11 | C12 | C9 | 106.8° | 105.6° |
| C11 | C12 | C13 | 134.6° | 133.2° |
| C12 | C9 | C8 | 121.9° | 120.9° |
| C9 | C12 | C13 | 118.6° | 121.3° |
| C9 | C8 | C7 | 118.8° | 117.5° |
| C9 | C8 | H11 | 120.6° | 121.3° |
| N1 | C15 | N2 | 117.2° | 119.1° |
| C15 | N2 | H14 | 109.5° | 120.0° |
| C15 | N2 | H15 | 109.5° | 120.0° |
| C12 | C13 | C6 | 120.1° | 116.7° |
| C12 | C13 | H10 | 119.9° | 121.7° |
| C8 | C7 | C6 | 120.4° | 122.2° |
| C7 | C8 | H11 | 120.6° | 121.3° |
| C8 | C7 | H12 | 119.8° | 118.9° |
| C13 | C6 | C7 | 120.3° | 121.6° |
| C13 | C6 | C5 | 120.0° | 119.2° |
| C6 | C13 | H10 | 120.0° | 121.6° |
| C7 | C6 | C5 | 119.7° | 119.2° |
| C6 | C7 | H12 | 119.8° | 118.9° |
| C6 | C5 | C4 | 175.6° | 179.9° |
| C | C1 | C2 | 114.8° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C | C1 | H6 | 108.1° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C5 | C4 | C2 | 176.7° | 179.9° |
| C4 | C2 | C1 | 112.6° | 109.5° |
| C4 | C2 | O | 108.8° | 109.5° |
| C4 | C2 | C3 | 108.6° | 109.5° |
| C1 | C2 | O | 110.7° | 109.5° |
| C1 | C2 | C3 | 106.3° | 109.5° |
| C2 | C1 | H5 | 108.1° | 109.5° |
| C2 | C1 | H6 | 108.1° | 109.5° |
| O | C2 | C3 | 109.7° | 109.5° |
| C2 | O | H1 | 109.5° | 114.0° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H2 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H14 | N2 | H15 | 109.4° | 120.0° |
| H16 | C18 | H17 | 109.4° | 108.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 120.7° | 121.1° |
| C19 | C18 | C17 | H17 | 120.7° | 121.1° |
| C18 | C19 | C20 | H18 | 120.4° | 120.0° |
| C18 | C19 | C20 | H19 | 120.5° | 120.0° |
| C18 | C19 | C20 | C10 | 49.2° | 42.4° |
| C19 | C18 | C17 | C16 | 123.3° | 103.6° |
| C19 | C18 | C17 | C14 | 61.0° | 81.1° |
| C19 | C18 | H16 | H17 | 117.8° | 118.0° |
| C18 | C19 | H18 | H19 | 118.6° | 119.9° |
| C18 | C19 | C20 | H20 | 170.2° | 162.9° |
| C18 | C19 | C20 | H21 | 71.9° | 78.0° |
| C17 | C18 | C19 | C20 | 88.7° | 44.0° |
| C18 | C17 | C16 | C14 | 176.0° | 175.4° |
| C18 | C17 | C16 | N3 | 173.0° | 172.7° |
| C18 | C17 | C14 | C11 | 4.4° | 9.1° |
| C18 | C17 | C14 | N1 | 173.2° | 171.6° |
| C18 | C17 | C16 | H13 | 7.1° | 7.3° |
| C17 | C18 | H16 | H17 | 117.9° | 117.9° |
| C17 | C18 | C19 | H18 | 31.8° | 164.0° |
| C17 | C18 | C19 | H19 | 150.9° | 76.0° |
| C19 | C20 | C10 | H20 | 121.1° | 120.4° |
| C19 | C20 | C10 | H21 | 121.1° | 120.5° |
| C19 | C20 | C10 | N | 174.6° | 106.0° |
| C19 | C20 | C10 | C11 | 1.9° | 74.0° |
| C20 | C19 | C18 | H16 | 32.0° | 77.0° |
| C20 | C19 | C18 | H17 | 150.6° | 165.1° |
| C20 | C19 | H18 | H19 | 118.6° | 120.0° |
| C19 | C20 | H20 | H21 | 116.8° | 119.1° |
| C20 | C10 | N | C11 | 177.2° | 179.9° |
| C20 | C10 | N | C9 | 177.1° | 179.6° |
| C20 | C10 | C11 | C14 | 4.1° | 1.4° |
| C20 | C10 | C11 | C12 | 176.4° | 179.2° |
| C10 | C20 | C19 | H18 | 71.3° | 77.5° |
| C10 | C20 | C19 | H19 | 169.6° | 162.5° |
| C10 | C20 | H20 | H21 | 116.8° | 119.2° |
| C20 | C10 | N | H22 | 2.9° | 0.3° |
| C17 | C16 | N3 | H13 | 180.0° | 180.0° |
| C17 | C16 | N3 | C15 | 0.9° | 0.1° |
| C16 | C17 | C14 | C11 | 179.6° | 175.4° |
| C16 | C17 | C14 | N1 | 2.7° | 4.0° |
| C16 | C17 | C18 | H16 | 116.0° | 135.4° |
| C16 | C17 | C18 | H17 | 2.6° | 17.5° |
| C14 | C17 | C16 | N3 | 3.1° | 2.7° |
| C17 | C14 | C11 | C10 | 15.6° | 44.6° |
| C17 | C14 | C11 | N1 | 177.7° | 179.3° |
| C17 | C14 | C11 | C12 | 163.9° | 134.7° |
| C17 | C14 | N1 | C15 | 0.4° | 2.5° |
| C14 | C17 | C16 | H13 | 176.9° | 177.3° |
| C14 | C17 | C18 | H16 | 59.7° | 40.0° |
| C14 | C17 | C18 | H17 | 178.3° | 157.8° |
| C16 | N3 | C15 | N1 | 1.8° | 1.5° |
| C16 | N3 | C15 | N2 | 175.3° | 178.3° |
| C10 | N | C9 | H22 | 180.0° | 180.0° |
| N | C10 | C11 | C14 | 179.2° | 178.7° |
| N | C10 | C11 | C12 | 0.3° | 0.7° |
| C10 | N | C9 | C12 | 0.3° | 0.2° |
| C10 | N | C9 | C8 | 179.9° | 179.8° |
| N | C10 | C20 | H20 | 53.5° | 14.4° |
| N | C10 | C20 | H21 | 64.4° | 133.5° |
| C11 | C10 | N | C9 | 0.1° | 0.3° |
| C10 | C11 | C14 | C12 | 179.5° | 179.2° |
| C10 | C11 | C14 | N1 | 166.7° | 134.7° |
| C10 | C11 | C12 | C9 | 0.5° | 0.8° |
| C10 | C11 | C12 | C13 | 178.6° | 179.5° |
| C11 | C10 | C20 | H20 | 123.0° | 165.6° |
| C11 | C10 | C20 | H21 | 119.1° | 46.4° |
| C11 | C10 | N | H22 | 179.9° | 179.7° |
| N3 | C15 | N1 | C14 | 2.1° | 0.3° |
| N3 | C15 | N1 | N2 | 177.1° | 179.9° |
| C15 | N3 | C16 | H13 | 179.0° | 180.0° |
| N3 | C15 | N2 | H14 | 0.0° | 0.1° |
| N3 | C15 | N2 | H15 | 120.0° | 180.0° |
| N | C9 | C12 | C11 | 0.5° | 0.6° |
| N | C9 | C12 | C8 | 179.9° | 180.0° |
| N | C9 | C12 | C13 | 178.8° | 179.6° |
| N | C9 | C8 | C7 | 179.1° | 179.8° |
| N | C9 | C8 | H11 | 0.9° | 0.1° |
| C14 | C11 | C12 | C9 | 179.1° | 178.5° |
| C11 | C14 | N1 | C15 | 178.1° | 176.8° |
| C14 | C11 | C12 | C13 | 1.8° | 1.2° |
| N1 | C14 | C11 | C12 | 13.9° | 46.0° |
| C14 | N1 | C15 | N2 | 175.0° | 179.6° |
| C11 | C12 | C9 | C13 | 179.3° | 179.7° |
| C11 | C12 | C9 | C8 | 179.6° | 179.4° |
| C11 | C12 | C13 | C6 | 179.2° | 179.4° |
| C11 | C12 | C13 | H10 | 0.8° | 0.6° |
| C12 | C9 | C8 | C7 | 0.8° | 0.2° |
| C9 | C12 | C13 | C6 | 0.2° | 0.3° |
| C9 | C12 | C13 | H10 | 179.8° | 179.7° |
| C12 | C9 | C8 | H11 | 179.2° | 179.9° |
| C12 | C9 | N | H22 | 179.7° | 179.8° |
| C8 | C9 | C12 | C13 | 1.1° | 0.4° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H12 | 179.6° | 180.0° |
| C8 | C9 | N | H22 | 0.1° | 0.2° |
| N1 | C15 | N2 | H14 | 177.4° | 180.0° |
| N1 | C15 | N2 | H15 | 62.6° | 0.1° |
| C15 | N2 | H14 | H15 | 120.0° | 179.9° |
| C12 | C13 | C6 | H10 | 180.0° | 180.0° |
| C12 | C13 | C6 | C7 | 0.9° | 0.0° |
| C12 | C13 | C6 | C5 | 179.2° | 180.0° |
| C8 | C7 | C6 | C13 | 1.3° | 0.1° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 178.8° | 179.9° |
| C13 | C6 | C7 | C5 | 179.9° | 180.0° |
| C13 | C6 | C5 | C4 | 177.3° | 21.9° |
| C13 | C6 | C7 | H12 | 178.7° | 179.9° |
| C7 | C6 | C5 | C4 | 2.8° | 158.1° |
| C7 | C6 | C13 | H10 | 179.1° | 180.0° |
| C6 | C7 | C8 | H11 | 179.6° | 179.9° |
| C6 | C5 | C4 | C2 | 31.6° | 154.3° |
| C5 | C6 | C13 | H10 | 0.8° | 0.0° |
| C5 | C6 | C7 | H12 | 1.2° | 0.1° |
| C | C1 | C2 | C4 | 37.8° | 180.0° |
| C | C1 | C2 | H5 | 120.8° | 120.0° |
| C | C1 | C2 | H6 | 120.8° | 120.0° |
| C | C1 | C2 | O | 84.2° | 60.0° |
| C | C1 | C2 | C3 | 156.7° | 60.0° |
| C | C1 | H5 | H6 | 117.6° | 119.9° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C5 | C4 | C2 | C1 | 176.8° | 116.2° |
| C5 | C4 | C2 | O | 53.7° | 3.8° |
| C5 | C4 | C2 | C3 | 65.7° | 123.8° |
| C4 | C2 | C1 | O | 122.0° | 120.0° |
| C4 | C2 | C1 | C3 | 118.9° | 120.0° |
| C4 | C2 | O | C3 | 118.7° | 120.0° |
| C4 | C2 | O | H1 | 180.0° | 60.0° |
| C4 | C2 | C3 | H2 | 180.0° | 180.0° |
| C4 | C2 | C3 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H4 | 60.0° | 60.0° |
| C4 | C2 | C1 | H5 | 158.6° | 60.0° |
| C4 | C2 | C1 | H6 | 83.0° | 60.0° |
| C1 | C2 | O | C3 | 117.0° | 120.0° |
| C1 | C2 | O | H1 | 55.8° | 60.0° |
| C1 | C2 | C3 | H2 | 58.5° | 60.0° |
| C1 | C2 | C3 | H3 | 61.5° | 60.0° |
| C1 | C2 | C3 | H4 | 178.5° | 180.0° |
| C2 | C1 | H5 | H6 | 117.6° | 120.0° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 60.0° |
| O | C2 | C3 | H2 | 61.2° | 60.0° |
| O | C2 | C3 | H3 | 178.8° | 180.0° |
| O | C2 | C3 | H4 | 58.8° | 60.0° |
| O | C2 | C1 | H5 | 36.6° | 60.0° |
| O | C2 | C1 | H6 | 155.0° | 180.0° |
| C3 | C2 | O | H1 | 61.3° | 180.0° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H4 | 120.0° | 120.0° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | H5 | 82.5° | 180.0° |
| C3 | C2 | C1 | H6 | 35.9° | 60.0° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| H5 | C1 | C | H7 | 59.2° | 59.9° |
| H5 | C1 | C | H8 | 60.8° | 179.9° |
| H5 | C1 | C | H9 | 179.2° | 60.1° |
| H6 | C1 | C | H7 | 59.2° | 60.0° |
| H6 | C1 | C | H8 | 179.2° | 60.0° |
| H6 | C1 | C | H9 | 60.8° | 179.9° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C8 | C7 | H12 | 0.4° | 0.1° |
| H16 | C18 | C19 | H18 | 152.5° | 43.0° |
| H16 | C18 | C19 | H19 | 88.4° | 162.9° |
| H17 | C18 | C19 | H18 | 88.9° | 74.9° |
| H17 | C18 | C19 | H19 | 30.2° | 45.1° |
| H18 | C19 | C20 | H20 | 49.8° | 43.0° |
| H18 | C19 | C20 | H21 | 167.7° | 162.0° |
| H19 | C19 | C20 | H20 | 69.3° | 77.1° |
| H19 | C19 | C20 | H21 | 48.6° | 42.0° |
