JCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C20 | sing | 1.53Å | 1.52Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.40Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C16 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | O9 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.48Å | 1.52Å | |
| C19 | C16 | sing | 1.53Å | 1.51Å | |
| C19 | O8 | sing | 1.43Å | 1.42Å | |
| C16 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C17 | sing | 1.35Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.50Å | Aromatic |
| C9 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | O7 | doub | 1.21Å | 1.22Å | |
| O4 | C12 | doub | 1.22Å | 1.25Å | |
| C11 | C12 | sing | 1.48Å | 1.49Å | |
| C11 | C13 | doub | 1.40Å | 1.49Å | Aromatic |
| C12 | O3 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C14 | N | sing | 1.48Å | 1.42Å | |
| O5 | N | sing | 1.22Å | 1.22Å | |
| N | O6 | doub | 1.22Å | 1.23Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| O8 | H20 | sing | 0.97Å | 0.95Å | |
| O9 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 122.5° | 120.3° |
| C5 | C6 | C7 | 120.1° | 120.2° |
| C6 | C5 | H9 | 118.7° | 119.9° |
| C5 | C6 | H10 | 119.9° | 119.9° |
| C5 | C4 | C3 | 117.2° | 120.0° |
| C5 | C4 | H8 | 121.4° | 120.0° |
| C4 | C5 | H9 | 118.7° | 119.8° |
| C6 | C7 | C8 | 120.9° | 119.9° |
| C7 | C6 | H10 | 119.9° | 119.9° |
| C6 | C7 | H11 | 119.6° | 120.0° |
| C4 | C3 | C8 | 122.1° | 119.8° |
| C4 | C3 | O2 | 121.4° | 120.1° |
| C3 | C4 | H8 | 121.4° | 120.0° |
| C1 | C | O | 111.6° | 109.5° |
| C | C1 | O1 | 107.0° | 109.5° |
| C | C1 | C20 | 114.3° | 109.5° |
| C1 | C | H6 | 108.9° | 109.4° |
| C1 | C | H7 | 108.9° | 109.4° |
| C | C1 | H | 107.9° | 109.4° |
| O | C | H6 | 108.9° | 109.5° |
| O | C | H7 | 108.9° | 109.5° |
| C | O | H5 | 109.5° | 113.9° |
| O1 | C1 | C20 | 110.4° | 109.4° |
| C1 | O1 | C2 | 113.1° | 114.1° |
| O1 | C1 | H | 109.3° | 109.5° |
| C1 | C20 | C19 | 108.2° | 109.2° |
| C1 | C20 | O9 | 112.8° | 109.5° |
| C20 | C1 | H | 107.8° | 109.5° |
| C1 | C20 | H4 | 108.5° | 109.5° |
| O1 | C2 | O2 | 108.6° | 109.5° |
| O1 | C2 | C16 | 112.2° | 109.4° |
| O1 | C2 | H1 | 110.5° | 109.5° |
| C7 | C8 | C3 | 117.1° | 119.7° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C8 | C7 | H11 | 119.6° | 120.0° |
| C8 | C3 | O2 | 116.4° | 120.1° |
| C3 | C8 | C9 | 123.1° | 120.2° |
| C3 | O2 | C2 | 119.3° | 117.0° |
| O2 | C2 | C16 | 105.6° | 109.5° |
| O2 | C2 | H1 | 110.7° | 109.5° |
| C2 | C16 | C19 | 109.8° | 109.2° |
| C2 | C16 | N1 | 108.6° | 109.5° |
| C2 | C16 | H2 | 108.5° | 109.6° |
| C16 | C2 | H1 | 109.1° | 109.5° |
| C19 | C20 | O9 | 108.7° | 109.5° |
| C20 | C19 | C16 | 108.8° | 109.0° |
| C20 | C19 | O8 | 111.7° | 109.6° |
| C20 | C19 | H3 | 108.5° | 109.6° |
| C19 | C20 | H4 | 108.7° | 109.5° |
| O9 | C20 | H4 | 109.8° | 109.6° |
| C20 | O9 | H21 | 109.5° | 114.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | C15 | 123.7° | 120.0° |
| C16 | C19 | O8 | 109.6° | 109.5° |
| C19 | C16 | N1 | 111.8° | 109.5° |
| C19 | C16 | H2 | 108.6° | 109.6° |
| C16 | C19 | H3 | 108.5° | 109.5° |
| O8 | C19 | H3 | 109.7° | 109.5° |
| C19 | O8 | H20 | 109.5° | 114.0° |
| C16 | N1 | C17 | 123.4° | 120.0° |
| N1 | C16 | H2 | 109.5° | 109.5° |
| C16 | N1 | H16 | 118.3° | 120.0° |
| N1 | C17 | C18 | 116.6° | 120.0° |
| N1 | C17 | O7 | 122.9° | 120.0° |
| C17 | N1 | H16 | 118.3° | 120.0° |
| C10 | C9 | C15 | 117.8° | 119.9° |
| C9 | C10 | C11 | 120.3° | 119.7° |
| C9 | C10 | H12 | 119.9° | 120.2° |
| C9 | C15 | C14 | 121.9° | 120.2° |
| C9 | C15 | H15 | 119.1° | 120.0° |
| C10 | C11 | C12 | 118.3° | 120.1° |
| C10 | C11 | C13 | 121.5° | 119.8° |
| C11 | C10 | H12 | 119.9° | 120.1° |
| C15 | C14 | C13 | 118.0° | 120.3° |
| C15 | C14 | N | 122.9° | 119.8° |
| C14 | C15 | H15 | 119.0° | 119.9° |
| C18 | C17 | O7 | 120.4° | 120.0° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.4° |
| O4 | C12 | C11 | 119.2° | 119.9° |
| O4 | C12 | O3 | 120.7° | 120.0° |
| C12 | C11 | C13 | 120.1° | 120.1° |
| C11 | C12 | O3 | 120.1° | 120.0° |
| C11 | C13 | C14 | 120.5° | 120.1° |
| C11 | C13 | H14 | 119.7° | 120.0° |
| C12 | O3 | H13 | 109.5° | 117.1° |
| C13 | C14 | N | 119.2° | 119.9° |
| C14 | C13 | H14 | 119.7° | 119.9° |
| C14 | N | O5 | 120.0° | 120.1° |
| C14 | N | O6 | 120.3° | 120.0° |
| O5 | N | O6 | 119.6° | 120.0° |
| H6 | C | H7 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C5 | C4 | H8 | 179.3° | 180.0° |
| C5 | C6 | C7 | H11 | 179.7° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | H8 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | O2 | 179.6° | 179.7° |
| C4 | C5 | C6 | H10 | 179.6° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.5° | 0.0° |
| C6 | C7 | C8 | C9 | 179.7° | 179.7° |
| C7 | C6 | C5 | H9 | 179.6° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.0° |
| C4 | C3 | C8 | O2 | 179.9° | 179.7° |
| C4 | C3 | O2 | C2 | 9.6° | 0.3° |
| C4 | C3 | C8 | C9 | 179.3° | 179.8° |
| C3 | C4 | C5 | H9 | 179.3° | 180.0° |
| C1 | C | O | H6 | 120.3° | 120.0° |
| C1 | C | O | H7 | 120.3° | 120.0° |
| C | C1 | O1 | C20 | 125.0° | 120.0° |
| C | C1 | O1 | H | 116.6° | 120.0° |
| C | C1 | C20 | H | 120.0° | 120.0° |
| C | C1 | O1 | C2 | 175.3° | 178.8° |
| C | C1 | C20 | C19 | 178.9° | 177.6° |
| C | C1 | C20 | O9 | 60.8° | 57.7° |
| C1 | C | H6 | H7 | 119.0° | 120.0° |
| C1 | C | O | H5 | 180.0° | 180.0° |
| C | C1 | C20 | H4 | 61.1° | 62.5° |
| O | C | C1 | O1 | 49.3° | 65.0° |
| O | C | C1 | C20 | 73.2° | 175.0° |
| O | C | H6 | H7 | 119.0° | 120.0° |
| O | C | C1 | H | 166.9° | 55.0° |
| O1 | C1 | C20 | H | 119.4° | 120.0° |
| C1 | O1 | C2 | O2 | 172.9° | 178.9° |
| C1 | O1 | C2 | C16 | 56.6° | 61.2° |
| O1 | C1 | C20 | C19 | 60.4° | 57.6° |
| O1 | C1 | C20 | O9 | 59.9° | 62.3° |
| O1 | C1 | C | H6 | 71.0° | 55.0° |
| O1 | C1 | C | H7 | 169.7° | 175.0° |
| C1 | O1 | C2 | H1 | 65.4° | 58.8° |
| O1 | C1 | C20 | H4 | 178.2° | 177.5° |
| C20 | C1 | O1 | C2 | 59.7° | 61.2° |
| C1 | C20 | C19 | O9 | 122.8° | 119.9° |
| C1 | C20 | C19 | H4 | 117.7° | 119.9° |
| C1 | C20 | O9 | H4 | 121.2° | 120.1° |
| C1 | C20 | C19 | C16 | 58.7° | 57.0° |
| C1 | C20 | C19 | O8 | 179.8° | 176.8° |
| C20 | C1 | C | H6 | 166.4° | 65.0° |
| C20 | C1 | C | H7 | 47.1° | 55.1° |
| C1 | C20 | C19 | H3 | 59.1° | 62.9° |
| C1 | C20 | O9 | H21 | 180.0° | 60.0° |
| O1 | C2 | O2 | C3 | 73.0° | 65.1° |
| O1 | C2 | O2 | C16 | 120.5° | 119.9° |
| O1 | C2 | O2 | H1 | 121.5° | 120.0° |
| O1 | C2 | C16 | H1 | 122.9° | 120.0° |
| O1 | C2 | C16 | C19 | 54.1° | 57.6° |
| O1 | C2 | C16 | N1 | 176.5° | 177.5° |
| C2 | O1 | C1 | H | 58.7° | 58.9° |
| O1 | C2 | C16 | H2 | 64.5° | 62.4° |
| C7 | C8 | C3 | C9 | 179.1° | 179.8° |
| C7 | C8 | C3 | O2 | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 45.5° | 50.2° |
| C7 | C8 | C9 | C15 | 133.9° | 130.3° |
| C8 | C7 | C6 | H10 | 179.7° | 179.9° |
| C8 | C3 | O2 | C2 | 170.3° | 180.0° |
| C3 | C8 | C9 | C10 | 133.6° | 130.0° |
| C3 | C8 | C9 | C15 | 47.0° | 49.4° |
| C8 | C3 | C4 | H8 | 179.6° | 179.9° |
| C3 | C8 | C7 | H11 | 179.4° | 180.0° |
| C3 | O2 | C2 | C16 | 166.5° | 175.0° |
| O2 | C3 | C8 | C9 | 0.6° | 0.0° |
| C3 | O2 | C2 | H1 | 48.5° | 55.0° |
| O2 | C3 | C4 | H8 | 0.3° | 0.3° |
| O2 | C2 | C16 | H1 | 119.0° | 120.1° |
| O2 | C2 | C16 | C19 | 172.1° | 177.6° |
| O2 | C2 | C16 | N1 | 65.4° | 62.5° |
| O2 | C2 | C16 | H2 | 53.6° | 57.6° |
| C2 | C16 | C19 | C20 | 55.8° | 57.0° |
| C2 | C16 | C19 | N1 | 120.6° | 119.9° |
| C2 | C16 | C19 | H2 | 118.5° | 120.0° |
| C2 | C16 | C19 | O8 | 178.2° | 176.9° |
| C2 | C16 | N1 | H2 | 118.3° | 120.1° |
| C2 | C16 | N1 | C17 | 117.6° | 85.2° |
| C2 | C16 | C19 | H3 | 62.1° | 63.0° |
| C2 | C16 | N1 | H16 | 62.4° | 94.9° |
| C19 | C20 | O9 | H4 | 118.8° | 120.2° |
| C20 | C19 | C16 | O8 | 122.4° | 119.9° |
| C20 | C19 | C16 | H3 | 117.8° | 120.0° |
| C20 | C19 | O8 | H3 | 120.3° | 120.3° |
| C20 | C19 | C16 | N1 | 176.3° | 176.9° |
| C19 | C20 | C1 | H | 58.9° | 62.4° |
| C20 | C19 | C16 | H2 | 62.7° | 63.0° |
| C20 | C19 | O8 | H20 | 180.0° | 60.5° |
| C19 | C20 | O9 | H21 | 60.0° | 179.7° |
| O9 | C20 | C19 | C16 | 64.1° | 62.9° |
| O9 | C20 | C19 | O8 | 57.0° | 56.9° |
| O9 | C20 | C1 | H | 179.2° | 177.7° |
| O9 | C20 | C19 | H3 | 178.1° | 177.1° |
| C8 | C9 | C10 | C15 | 179.4° | 179.4° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C15 | C14 | 179.5° | 180.0° |
| C8 | C9 | C10 | H12 | 0.4° | 0.3° |
| C8 | C9 | C15 | H15 | 0.5° | 0.3° |
| C9 | C8 | C7 | H11 | 0.3° | 0.3° |
| C16 | C19 | O8 | H3 | 119.0° | 120.2° |
| C19 | C16 | N1 | H2 | 120.4° | 120.2° |
| C19 | C16 | N1 | C17 | 121.2° | 155.1° |
| C19 | C16 | C2 | H1 | 68.8° | 62.4° |
| C16 | C19 | C20 | H4 | 176.4° | 176.9° |
| C19 | C16 | N1 | H16 | 58.8° | 24.8° |
| C16 | C19 | O8 | H20 | 59.3° | 180.0° |
| O8 | C19 | C16 | N1 | 61.3° | 63.3° |
| O8 | C19 | C16 | H2 | 59.7° | 56.8° |
| O8 | C19 | C20 | H4 | 62.5° | 63.3° |
| C16 | N1 | C17 | H16 | 180.0° | 179.9° |
| C16 | N1 | C17 | C18 | 179.1° | 180.0° |
| C16 | N1 | C17 | O7 | 2.3° | 0.0° |
| N1 | C16 | C19 | H3 | 58.5° | 56.9° |
| N1 | C16 | C2 | H1 | 53.7° | 57.5° |
| N1 | C17 | C18 | O7 | 178.7° | 180.0° |
| C17 | N1 | C16 | H2 | 0.7° | 35.0° |
| N1 | C17 | C18 | H17 | 178.7° | 90.0° |
| N1 | C17 | C18 | H18 | 58.7° | 30.0° |
| N1 | C17 | C18 | H19 | 61.3° | 150.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C10 | C9 | C15 | C14 | 1.1° | 0.6° |
| C9 | C10 | C11 | C12 | 178.7° | 179.7° |
| C9 | C10 | C11 | C13 | 0.8° | 0.3° |
| C10 | C9 | C15 | H15 | 178.9° | 179.7° |
| C15 | C9 | C10 | C11 | 0.9° | 0.6° |
| C9 | C15 | C14 | H15 | 180.0° | 179.7° |
| C9 | C15 | C14 | C13 | 1.3° | 0.3° |
| C9 | C15 | C14 | N | 179.9° | 179.8° |
| C15 | C9 | C10 | H12 | 179.1° | 179.7° |
| C10 | C11 | C12 | O4 | 14.2° | 0.0° |
| C10 | C11 | C12 | C13 | 177.9° | 180.0° |
| C10 | C11 | C12 | O3 | 168.0° | 180.0° |
| C10 | C11 | C13 | C14 | 1.0° | 0.1° |
| C10 | C11 | C13 | H14 | 179.0° | 180.0° |
| C15 | C14 | C13 | C11 | 1.2° | 0.1° |
| C15 | C14 | C13 | N | 178.7° | 179.9° |
| C15 | C14 | N | O5 | 35.5° | 0.2° |
| C15 | C14 | N | O6 | 146.4° | 180.0° |
| C15 | C14 | C13 | H14 | 178.8° | 180.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 119.9° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | C17 | N1 | H16 | 0.9° | 0.1° |
| O7 | C17 | C18 | H17 | 0.0° | 90.0° |
| O7 | C17 | C18 | H18 | 120.0° | 150.0° |
| O7 | C17 | C18 | H19 | 120.0° | 30.0° |
| O7 | C17 | N1 | H16 | 177.7° | 180.0° |
| O4 | C12 | C11 | O3 | 177.8° | 180.0° |
| O4 | C12 | C11 | C13 | 163.7° | 180.0° |
| O4 | C12 | O3 | H13 | 0.0° | 0.0° |
| C12 | C11 | C13 | C14 | 178.8° | 179.9° |
| C12 | C11 | C10 | H12 | 1.3° | 0.0° |
| C12 | C11 | C13 | H14 | 1.2° | 0.0° |
| C11 | C12 | O3 | H13 | 177.7° | 180.0° |
| C13 | C11 | C12 | O3 | 14.1° | 0.0° |
| C11 | C13 | C14 | H14 | 180.0° | 179.9° |
| C11 | C13 | C14 | N | 179.8° | 180.0° |
| C13 | C11 | C10 | H12 | 179.2° | 180.0° |
| C13 | C14 | N | O5 | 143.1° | 179.7° |
| C13 | C14 | N | O6 | 35.0° | 0.1° |
| C13 | C14 | C15 | H15 | 178.7° | 179.9° |
| C14 | N | O5 | O6 | 178.1° | 179.8° |
| N | C14 | C13 | H14 | 0.2° | 0.1° |
| N | C14 | C15 | H15 | 0.1° | 0.0° |
| H6 | C | O | H5 | 59.7° | 60.1° |
| H6 | C | C1 | H | 46.5° | 175.0° |
| H7 | C | O | H5 | 59.7° | 60.0° |
| H7 | C | C1 | H | 72.8° | 65.0° |
| H | C1 | C20 | H4 | 58.9° | 57.5° |
| H2 | C16 | C19 | H3 | 179.4° | 177.0° |
| H2 | C16 | C2 | H1 | 172.6° | 177.6° |
| H2 | C16 | N1 | H16 | 179.2° | 145.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.1° |
| H3 | C19 | C20 | H4 | 58.5° | 57.0° |
| H3 | C19 | O8 | H20 | 59.7° | 59.8° |
| H4 | C20 | O9 | H21 | 58.8° | 60.2° |
| H8 | C4 | C5 | H9 | 0.7° | 0.0° |
| H9 | C5 | C6 | H10 | 0.4° | 0.0° |
| H10 | C6 | C7 | H11 | 0.3° | 0.0° |
