JC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.53Å | 1.50Å | |
| C02 | O01 | sing | 1.43Å | 1.45Å | |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | O04 | sing | 1.43Å | 1.47Å | |
| C03 | C29 | sing | 1.53Å | 1.52Å | |
| O04 | C05 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C07 | O06 | sing | 1.36Å | 1.42Å | |
| C05 | O06 | sing | 1.43Å | 1.37Å | |
| C05 | C25 | sing | 1.53Å | 1.52Å | |
| C29 | C27 | sing | 1.53Å | 1.49Å | |
| C29 | O30 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.48Å | 1.52Å | |
| C27 | C25 | sing | 1.53Å | 1.49Å | |
| C27 | O28 | sing | 1.43Å | 1.46Å | |
| C25 | O26 | sing | 1.43Å | 1.44Å | |
| C13 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| O23 | N21 | sing | 1.22Å | 1.23Å | |
| C20 | N21 | sing | 1.48Å | 1.41Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | O22 | doub | 1.22Å | 1.35Å | |
| C15 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| O18 | C16 | doub | 1.21Å | 1.26Å | |
| C16 | O17 | sing | 1.35Å | 1.27Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| O26 | H15 | sing | 0.97Å | 0.95Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| O28 | H17 | sing | 0.97Å | 0.95Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 119.8° | 120.3° |
| C09 | C10 | C11 | 120.3° | 120.2° |
| C09 | C10 | H1 | 119.8° | 119.9° |
| C10 | C09 | H9 | 120.1° | 119.8° |
| C09 | C08 | C07 | 119.9° | 120.0° |
| C09 | C08 | H8 | 120.1° | 120.0° |
| C08 | C09 | H9 | 120.1° | 119.8° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C11 | C10 | H1 | 119.9° | 119.9° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C03 | C02 | O01 | 111.4° | 109.5° |
| C02 | C03 | O04 | 107.8° | 109.5° |
| C02 | C03 | C29 | 116.0° | 109.5° |
| C03 | C02 | H4 | 109.0° | 109.5° |
| C03 | C02 | H5 | 109.0° | 109.5° |
| C02 | C03 | H6 | 107.7° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| O01 | C02 | H4 | 109.0° | 109.4° |
| O01 | C02 | H5 | 109.0° | 109.5° |
| C08 | C07 | C12 | 120.2° | 119.8° |
| C08 | C07 | O06 | 122.0° | 120.1° |
| C07 | C08 | H8 | 120.1° | 120.0° |
| O04 | C03 | C29 | 109.3° | 109.4° |
| C03 | O04 | C05 | 112.6° | 114.1° |
| O04 | C03 | H6 | 108.1° | 109.5° |
| C03 | C29 | C27 | 109.5° | 109.2° |
| C03 | C29 | O30 | 110.7° | 109.5° |
| C29 | C03 | H6 | 107.6° | 109.5° |
| C03 | C29 | H18 | 108.9° | 109.5° |
| O04 | C05 | O06 | 106.6° | 109.5° |
| O04 | C05 | C25 | 111.2° | 109.4° |
| O04 | C05 | H7 | 110.5° | 109.5° |
| C11 | C12 | C07 | 119.6° | 119.7° |
| C11 | C12 | C13 | 117.4° | 120.1° |
| C12 | C11 | H10 | 119.8° | 120.1° |
| C12 | C07 | O06 | 117.8° | 120.1° |
| C07 | C12 | C13 | 123.0° | 120.2° |
| C07 | O06 | C05 | 116.7° | 117.0° |
| O06 | C05 | C25 | 106.9° | 109.5° |
| O06 | C05 | H7 | 111.9° | 109.5° |
| C05 | C25 | C27 | 112.8° | 109.2° |
| C05 | C25 | O26 | 107.9° | 109.5° |
| C25 | C05 | H7 | 109.6° | 109.4° |
| C05 | C25 | H14 | 108.3° | 109.5° |
| C27 | C29 | O30 | 108.5° | 109.5° |
| C29 | C27 | C25 | 111.4° | 109.0° |
| C29 | C27 | O28 | 110.6° | 109.6° |
| C29 | C27 | H16 | 108.3° | 109.6° |
| C27 | C29 | H18 | 109.3° | 109.5° |
| O30 | C29 | H18 | 109.9° | 109.6° |
| C29 | O30 | H19 | 109.5° | 114.0° |
| C12 | C13 | C24 | 118.1° | 120.0° |
| C12 | C13 | C14 | 122.6° | 120.1° |
| C25 | C27 | O28 | 109.4° | 109.5° |
| C27 | C25 | O26 | 109.5° | 109.5° |
| C27 | C25 | H14 | 108.8° | 109.6° |
| C25 | C27 | H16 | 108.3° | 109.5° |
| O28 | C27 | H16 | 108.7° | 109.5° |
| C27 | O28 | H17 | 109.5° | 114.0° |
| O26 | C25 | H14 | 109.4° | 109.5° |
| C25 | O26 | H15 | 109.5° | 114.0° |
| C24 | C13 | C14 | 119.3° | 119.9° |
| C13 | C24 | C20 | 120.2° | 120.2° |
| C13 | C24 | H2 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.2° | 119.7° |
| C13 | C14 | H11 | 119.9° | 120.2° |
| C24 | C20 | N21 | 119.2° | 119.9° |
| C24 | C20 | C19 | 120.8° | 120.3° |
| C20 | C24 | H2 | 119.9° | 119.9° |
| C14 | C15 | C19 | 120.4° | 119.8° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H11 | 119.9° | 120.1° |
| O23 | N21 | C20 | 121.0° | 120.0° |
| O23 | N21 | O22 | 120.2° | 120.0° |
| N21 | C20 | C19 | 120.0° | 119.8° |
| C20 | N21 | O22 | 118.8° | 120.0° |
| C20 | C19 | C15 | 119.1° | 120.1° |
| C20 | C19 | H13 | 120.4° | 120.0° |
| C19 | C15 | C16 | 119.4° | 120.1° |
| C15 | C19 | H13 | 120.5° | 119.9° |
| C15 | C16 | O18 | 120.1° | 120.0° |
| C15 | C16 | O17 | 119.1° | 120.0° |
| O18 | C16 | O17 | 120.8° | 120.1° |
| C16 | O17 | H12 | 109.5° | 117.0° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H9 | 180.0° | 179.9° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.5° | 0.4° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C09 | C08 | H8 | 179.5° | 179.8° |
| C09 | C10 | C11 | H10 | 179.8° | 179.7° |
| C08 | C09 | C10 | C11 | 0.4° | 0.1° |
| C09 | C08 | C07 | H8 | 180.0° | 179.4° |
| C09 | C08 | C07 | C12 | 0.3° | 0.7° |
| C09 | C08 | C07 | O06 | 179.5° | 179.7° |
| C08 | C09 | C10 | H1 | 179.6° | 179.8° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.0° | 0.0° |
| C10 | C11 | C12 | C13 | 179.9° | 179.5° |
| C11 | C10 | C09 | H9 | 179.6° | 180.0° |
| C03 | C02 | O01 | H4 | 120.3° | 120.0° |
| C03 | C02 | O01 | H5 | 120.3° | 120.0° |
| C02 | C03 | O04 | C29 | 127.0° | 120.0° |
| C02 | C03 | O04 | H6 | 116.2° | 120.1° |
| C02 | C03 | C29 | H6 | 120.7° | 120.1° |
| C02 | C03 | O04 | C05 | 173.3° | 178.9° |
| C02 | C03 | C29 | C27 | 178.0° | 177.6° |
| C02 | C03 | C29 | O30 | 62.3° | 57.7° |
| C03 | C02 | O01 | H3 | 180.0° | 180.0° |
| C03 | C02 | H4 | H5 | 119.1° | 120.0° |
| C02 | C03 | C29 | H18 | 58.6° | 62.5° |
| O01 | C02 | C03 | O04 | 45.7° | 65.0° |
| O01 | C02 | C03 | C29 | 77.3° | 175.1° |
| O01 | C02 | H4 | H5 | 119.2° | 120.0° |
| O01 | C02 | C03 | H6 | 162.1° | 55.0° |
| C08 | C07 | C12 | C11 | 0.1° | 0.5° |
| C08 | C07 | C12 | O06 | 179.2° | 179.6° |
| C08 | C07 | O06 | C05 | 13.1° | 0.4° |
| C08 | C07 | C12 | C13 | 180.0° | 180.0° |
| C07 | C08 | C09 | H9 | 179.5° | 179.5° |
| O04 | C03 | C29 | H6 | 117.2° | 120.0° |
| C03 | O04 | C05 | O06 | 170.4° | 178.9° |
| C03 | O04 | C05 | C25 | 54.2° | 61.2° |
| O04 | C03 | C29 | C27 | 59.9° | 57.6° |
| O04 | C03 | C29 | O30 | 59.8° | 62.3° |
| O04 | C03 | C02 | H4 | 74.6° | 54.9° |
| O04 | C03 | C02 | H5 | 166.0° | 175.0° |
| C03 | O04 | C05 | H7 | 67.8° | 58.8° |
| O04 | C03 | C29 | H18 | 179.3° | 177.5° |
| C29 | C03 | O04 | C05 | 59.7° | 61.2° |
| C03 | C29 | C27 | O30 | 121.0° | 119.9° |
| C03 | C29 | C27 | H18 | 119.2° | 119.9° |
| C03 | C29 | O30 | H18 | 120.3° | 120.1° |
| C03 | C29 | C27 | C25 | 56.6° | 57.0° |
| C03 | C29 | C27 | O28 | 178.6° | 176.9° |
| C29 | C03 | C02 | H4 | 162.5° | 65.0° |
| C29 | C03 | C02 | H5 | 43.0° | 55.1° |
| C03 | C29 | C27 | H16 | 62.4° | 62.9° |
| C03 | C29 | O30 | H19 | 180.0° | 179.9° |
| O04 | C05 | O06 | C07 | 77.0° | 65.0° |
| O04 | C05 | O06 | C25 | 119.0° | 119.9° |
| O04 | C05 | O06 | H7 | 121.0° | 120.1° |
| O04 | C05 | C25 | H7 | 122.5° | 120.0° |
| O04 | C05 | C25 | C27 | 49.9° | 57.6° |
| O04 | C05 | C25 | O26 | 171.0° | 177.5° |
| C05 | O04 | C03 | H6 | 57.1° | 58.8° |
| O04 | C05 | C25 | H14 | 70.6° | 62.4° |
| C11 | C12 | C07 | C13 | 180.0° | 179.5° |
| C11 | C12 | C07 | O06 | 179.3° | 180.0° |
| C11 | C12 | C13 | C24 | 32.5° | 129.5° |
| C11 | C12 | C13 | C14 | 146.0° | 50.2° |
| C12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C12 | C07 | O06 | C05 | 167.7° | 180.0° |
| C07 | C12 | C13 | C24 | 147.5° | 50.0° |
| C07 | C12 | C13 | C14 | 34.0° | 130.3° |
| C12 | C07 | C08 | H8 | 179.7° | 179.9° |
| C07 | C12 | C11 | H10 | 180.0° | 180.0° |
| C07 | O06 | C05 | C25 | 163.9° | 175.0° |
| O06 | C07 | C12 | C13 | 0.8° | 0.5° |
| C07 | O06 | C05 | H7 | 43.9° | 55.0° |
| O06 | C07 | C08 | H8 | 0.5° | 0.4° |
| O06 | C05 | C25 | H7 | 121.4° | 120.0° |
| O06 | C05 | C25 | C27 | 165.9° | 177.6° |
| O06 | C05 | C25 | O26 | 73.0° | 62.5° |
| O06 | C05 | C25 | H14 | 45.4° | 57.6° |
| C05 | C25 | C27 | C29 | 51.9° | 57.0° |
| C05 | C25 | C27 | O26 | 120.2° | 119.9° |
| C05 | C25 | C27 | H14 | 120.2° | 119.9° |
| C05 | C25 | C27 | O28 | 174.5° | 176.9° |
| C05 | C25 | O26 | H14 | 117.7° | 120.1° |
| C05 | C25 | O26 | H15 | 180.0° | 59.9° |
| C05 | C25 | C27 | H16 | 67.2° | 63.0° |
| C27 | C29 | O30 | H18 | 119.4° | 120.2° |
| C29 | C27 | C25 | O28 | 122.6° | 119.9° |
| C29 | C27 | C25 | H16 | 119.1° | 119.9° |
| C29 | C27 | O28 | H16 | 118.8° | 120.3° |
| C29 | C27 | C25 | O26 | 172.1° | 176.9° |
| C27 | C29 | C03 | H6 | 57.3° | 62.3° |
| C29 | C27 | C25 | H14 | 68.4° | 62.9° |
| C29 | C27 | O28 | H17 | 180.0° | 179.5° |
| C27 | C29 | O30 | H19 | 59.7° | 60.4° |
| O30 | C29 | C27 | C25 | 64.4° | 62.9° |
| O30 | C29 | C27 | O28 | 57.6° | 57.0° |
| O30 | C29 | C03 | H6 | 177.0° | 177.8° |
| O30 | C29 | C27 | H16 | 176.6° | 177.2° |
| C12 | C13 | C24 | C14 | 178.5° | 179.7° |
| C12 | C13 | C24 | C20 | 179.1° | 179.7° |
| C12 | C13 | C14 | C15 | 179.6° | 179.8° |
| C12 | C13 | C24 | H2 | 0.9° | 0.2° |
| C13 | C12 | C11 | H10 | 0.1° | 0.5° |
| C12 | C13 | C14 | H11 | 0.4° | 0.3° |
| C25 | C27 | O28 | H16 | 118.1° | 120.1° |
| C27 | C25 | O26 | H14 | 119.1° | 120.2° |
| C27 | C25 | C05 | H7 | 72.7° | 62.4° |
| C27 | C25 | O26 | H15 | 56.8° | 179.6° |
| C25 | C27 | O28 | H17 | 56.9° | 59.9° |
| C25 | C27 | C29 | H18 | 175.8° | 176.9° |
| O28 | C27 | C25 | O26 | 65.3° | 63.2° |
| O28 | C27 | C25 | H14 | 54.2° | 57.0° |
| O28 | C27 | C29 | H18 | 62.3° | 63.2° |
| O26 | C25 | C05 | H7 | 48.5° | 57.5° |
| O26 | C25 | C27 | H16 | 53.1° | 57.0° |
| C13 | C24 | C20 | H2 | 180.0° | 179.9° |
| C24 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C24 | C20 | N21 | 179.5° | 180.0° |
| C13 | C24 | C20 | C19 | 0.0° | 0.1° |
| C24 | C13 | C14 | H11 | 178.9° | 179.9° |
| C14 | C13 | C24 | C20 | 0.6° | 0.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C19 | 1.1° | 0.1° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C14 | C13 | C24 | H2 | 179.4° | 180.0° |
| C24 | C20 | N21 | O23 | 15.8° | 0.0° |
| C24 | C20 | N21 | C19 | 179.5° | 179.9° |
| C24 | C20 | N21 | O22 | 164.5° | 179.9° |
| C24 | C20 | C19 | C15 | 0.1° | 0.1° |
| C24 | C20 | C19 | H13 | 179.9° | 179.9° |
| C14 | C15 | C19 | C20 | 0.5° | 0.0° |
| C14 | C15 | C19 | C16 | 179.7° | 180.0° |
| C14 | C15 | C16 | O18 | 16.5° | 0.0° |
| C14 | C15 | C16 | O17 | 163.3° | 180.0° |
| C14 | C15 | C19 | H13 | 179.5° | 180.0° |
| O23 | N21 | C20 | O22 | 179.7° | 180.0° |
| O23 | N21 | C20 | C19 | 163.7° | 180.0° |
| N21 | C20 | C19 | C15 | 179.4° | 180.0° |
| N21 | C20 | C24 | H2 | 0.5° | 0.1° |
| N21 | C20 | C19 | H13 | 0.5° | 0.0° |
| C19 | C20 | N21 | O22 | 16.0° | 0.0° |
| C20 | C19 | C15 | H13 | 180.0° | 180.0° |
| C20 | C19 | C15 | C16 | 179.9° | 180.0° |
| C19 | C20 | C24 | H2 | 180.0° | 180.0° |
| C19 | C15 | C16 | O18 | 163.8° | 179.9° |
| C19 | C15 | C16 | O17 | 16.4° | 0.1° |
| C19 | C15 | C14 | H11 | 178.9° | 180.0° |
| C15 | C16 | O18 | O17 | 179.8° | 180.0° |
| C16 | C15 | C14 | H11 | 0.8° | 0.1° |
| C15 | C16 | O17 | H12 | 179.8° | 180.0° |
| C16 | C15 | C19 | H13 | 0.2° | 0.1° |
| O18 | C16 | O17 | H12 | 0.0° | 0.0° |
| H1 | C10 | C09 | H9 | 0.4° | 0.3° |
| H1 | C10 | C11 | H10 | 0.2° | 0.0° |
| H3 | O01 | C02 | H4 | 59.7° | 60.0° |
| H3 | O01 | C02 | H5 | 59.7° | 60.0° |
| H4 | C02 | C03 | H6 | 41.8° | 175.0° |
| H5 | C02 | C03 | H6 | 77.6° | 65.0° |
| H6 | C03 | C29 | H18 | 62.1° | 57.6° |
| H7 | C05 | C25 | H14 | 166.8° | 177.6° |
| H8 | C08 | C09 | H9 | 0.5° | 0.1° |
| H14 | C25 | O26 | H15 | 62.4° | 60.2° |
| H14 | C25 | C27 | H16 | 172.6° | 177.1° |
| H16 | C27 | O28 | H17 | 61.2° | 60.2° |
| H16 | C27 | C29 | H18 | 56.7° | 57.0° |
| H18 | C29 | O30 | H19 | 59.7° | 59.8° |
