JBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C07 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N08 | C05 | sing | 1.37Å | 1.45Å | |
| N08 | N09 | doub | 1.29Å | 1.28Å | |
| C05 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.39Å | |
| C20 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| O19 | C18 | sing | 1.36Å | 1.38Å | |
| C18 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C10 | N09 | sing | 1.37Å | 1.40Å | |
| C10 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.51Å | |
| C14 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.52Å | |
| O22 | C02 | doub | 1.21Å | 1.28Å | |
| O16 | C15 | doub | 1.21Å | 1.28Å | |
| C02 | O01 | sing | 1.35Å | 1.28Å | |
| C15 | O17 | sing | 1.35Å | 1.27Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O17 | H8 | sing | 0.97Å | 0.95Å | |
| O19 | H9 | sing | 0.97Å | 0.95Å | |
| O21 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C20 | 114.9° | 120.2° |
| C07 | C06 | C05 | 124.3° | 120.2° |
| C07 | C06 | H2 | 117.8° | 119.8° |
| C06 | C07 | H3 | 122.6° | 119.8° |
| C07 | C20 | O21 | 120.3° | 120.0° |
| C07 | C20 | C03 | 121.6° | 120.0° |
| C20 | C07 | H3 | 122.5° | 119.9° |
| C06 | C05 | N08 | 118.3° | 120.0° |
| C06 | C05 | C04 | 120.3° | 120.0° |
| C05 | C06 | H2 | 117.9° | 119.9° |
| C11 | C12 | C18 | 122.3° | 120.2° |
| C12 | C11 | C10 | 118.0° | 120.3° |
| C12 | C11 | H4 | 121.0° | 119.8° |
| C11 | C12 | H5 | 118.8° | 119.8° |
| C12 | C18 | O19 | 123.7° | 120.0° |
| C12 | C18 | C14 | 118.8° | 120.1° |
| C18 | C12 | H5 | 118.9° | 119.9° |
| C11 | C10 | N09 | 119.4° | 120.0° |
| C11 | C10 | C13 | 120.1° | 120.0° |
| C10 | C11 | H4 | 121.0° | 119.9° |
| C05 | N08 | N09 | 122.3° | 120.0° |
| N08 | C05 | C04 | 121.4° | 120.1° |
| N08 | N09 | C10 | 119.3° | 120.0° |
| C05 | C04 | C03 | 116.0° | 119.7° |
| C05 | C04 | H1 | 122.0° | 120.1° |
| O21 | C20 | C03 | 118.1° | 120.0° |
| C20 | O21 | H10 | 109.5° | 114.0° |
| C20 | C03 | C04 | 122.9° | 119.8° |
| C20 | C03 | C02 | 117.9° | 120.2° |
| O19 | C18 | C14 | 117.5° | 120.0° |
| C18 | O19 | H9 | 109.5° | 114.0° |
| C18 | C14 | C13 | 122.0° | 119.8° |
| C18 | C14 | C15 | 118.5° | 120.2° |
| N09 | C10 | C13 | 120.4° | 120.0° |
| C10 | C13 | C14 | 118.7° | 119.7° |
| C10 | C13 | H6 | 120.6° | 120.1° |
| C04 | C03 | C02 | 119.1° | 120.1° |
| C03 | C04 | H1 | 122.0° | 120.2° |
| C03 | C02 | O22 | 115.4° | 120.0° |
| C03 | C02 | O01 | 119.2° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C14 | C13 | H6 | 120.6° | 120.2° |
| C14 | C15 | O16 | 124.2° | 120.0° |
| C14 | C15 | O17 | 114.4° | 120.0° |
| O22 | C02 | O01 | 125.2° | 120.0° |
| O16 | C15 | O17 | 121.2° | 120.0° |
| C02 | O01 | H7 | 109.5° | 117.0° |
| C15 | O17 | H8 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C20 | H3 | 180.0° | 179.7° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | N08 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 2.2° | 0.0° |
| C06 | C07 | C20 | O21 | 179.0° | 180.0° |
| C06 | C07 | C20 | C03 | 2.2° | 0.6° |
| C20 | C07 | C06 | C05 | 2.6° | 0.3° |
| C07 | C20 | O21 | C03 | 178.8° | 179.5° |
| C07 | C20 | C03 | C04 | 1.5° | 0.5° |
| C07 | C20 | C03 | C02 | 178.8° | 179.7° |
| C20 | C07 | C06 | H2 | 177.4° | 179.7° |
| C07 | C20 | O21 | H10 | 176.7° | 90.0° |
| C06 | C05 | N08 | C04 | 177.9° | 180.0° |
| C06 | C05 | N08 | N09 | 175.0° | 0.0° |
| C06 | C05 | C04 | C03 | 1.2° | 0.0° |
| C06 | C05 | C04 | H1 | 178.8° | 180.0° |
| C05 | C06 | C07 | H3 | 177.4° | 180.0° |
| C11 | C12 | C18 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C12 | C18 | O19 | 179.7° | 180.0° |
| C11 | C12 | C18 | C14 | 1.3° | 0.3° |
| C12 | C11 | C10 | N09 | 176.7° | 180.0° |
| C12 | C11 | C10 | C13 | 0.0° | 0.3° |
| C18 | C12 | C11 | C10 | 1.4° | 0.0° |
| C12 | C18 | O19 | C14 | 179.1° | 179.7° |
| C12 | C18 | C14 | C13 | 0.2° | 0.3° |
| C12 | C18 | C14 | C15 | 176.7° | 179.7° |
| C18 | C12 | C11 | H4 | 178.6° | 180.0° |
| C12 | C18 | O19 | H9 | 179.2° | 90.0° |
| C11 | C10 | N09 | N08 | 3.0° | 0.3° |
| C11 | C10 | N09 | C13 | 176.7° | 179.7° |
| C11 | C10 | C13 | C14 | 1.4° | 0.3° |
| C10 | C11 | C12 | H5 | 178.6° | 179.9° |
| C11 | C10 | C13 | H6 | 178.6° | 179.7° |
| C05 | N08 | N09 | C10 | 179.0° | 180.0° |
| N08 | C05 | C04 | C03 | 179.1° | 180.0° |
| N08 | C05 | C04 | H1 | 0.9° | 0.0° |
| N08 | C05 | C06 | H2 | 0.1° | 0.0° |
| N09 | N08 | C05 | C04 | 7.0° | 180.0° |
| N08 | N09 | C10 | C13 | 179.7° | 180.0° |
| C05 | C04 | C03 | C20 | 0.9° | 0.2° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 178.2° | 180.0° |
| C04 | C05 | C06 | H2 | 177.8° | 180.0° |
| O21 | C20 | C03 | C04 | 179.7° | 180.0° |
| O21 | C20 | C03 | C02 | 2.4° | 0.2° |
| O21 | C20 | C07 | H3 | 0.9° | 0.3° |
| C20 | C03 | C04 | C02 | 177.3° | 179.8° |
| C20 | C03 | C02 | O22 | 9.2° | 0.3° |
| C20 | C03 | C02 | O01 | 167.0° | 179.8° |
| C20 | C03 | C04 | H1 | 179.1° | 179.8° |
| C03 | C20 | C07 | H3 | 177.8° | 179.8° |
| C03 | C20 | O21 | H10 | 2.1° | 90.5° |
| O19 | C18 | C14 | C13 | 178.9° | 180.0° |
| O19 | C18 | C14 | C15 | 2.4° | 0.0° |
| O19 | C18 | C12 | H5 | 0.3° | 0.1° |
| C18 | C14 | C13 | C10 | 1.5° | 0.0° |
| C18 | C14 | C13 | C15 | 176.5° | 180.0° |
| C18 | C14 | C15 | O16 | 9.5° | 0.1° |
| C18 | C14 | C15 | O17 | 164.8° | 180.0° |
| C14 | C18 | C12 | H5 | 178.7° | 179.8° |
| C18 | C14 | C13 | H6 | 178.5° | 179.9° |
| C14 | C18 | O19 | H9 | 1.7° | 89.7° |
| N09 | C10 | C13 | C14 | 178.1° | 180.0° |
| N09 | C10 | C11 | H4 | 3.3° | 0.0° |
| N09 | C10 | C13 | H6 | 2.0° | 0.1° |
| C10 | C13 | C14 | H6 | 180.0° | 179.9° |
| C10 | C13 | C14 | C15 | 178.0° | 180.0° |
| C13 | C10 | C11 | H4 | 180.0° | 179.8° |
| C04 | C03 | C02 | O22 | 173.4° | 179.9° |
| C04 | C03 | C02 | O01 | 10.4° | 0.0° |
| C03 | C02 | O22 | O01 | 175.9° | 179.9° |
| C02 | C03 | C04 | H1 | 1.8° | 0.0° |
| C03 | C02 | O01 | H7 | 175.8° | 180.0° |
| C13 | C14 | C15 | O16 | 173.9° | 179.9° |
| C13 | C14 | C15 | O17 | 11.8° | 0.0° |
| C14 | C15 | O16 | O17 | 174.0° | 179.9° |
| C15 | C14 | C13 | H6 | 2.0° | 0.0° |
| C14 | C15 | O17 | H8 | 174.5° | 180.0° |
| O22 | C02 | O01 | H7 | 0.0° | 0.1° |
| O16 | C15 | O17 | H8 | 0.0° | 0.1° |
| H2 | C06 | C07 | H3 | 2.5° | 0.0° |
| H4 | C11 | C12 | H5 | 1.4° | 0.1° |
