KED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | P06 | doub | 1.48Å | 1.53Å | |
| O09 | P06 | sing | 1.61Å | 1.47Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| P06 | O08 | sing | 1.61Å | 1.54Å | |
| P06 | C05 | sing | 1.82Å | 1.87Å | |
| C11 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.32Å | |
| C10 | C04 | sing | 1.46Å | 1.37Å | |
| N16 | C02 | sing | 1.34Å | 1.30Å | |
| C04 | C03 | doub | 1.36Å | 1.36Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | doub | 1.22Å | 1.13Å | |
| C02 | C03 | sing | 1.41Å | 1.41Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| O08 | H9 | sing | 0.97Å | 0.95Å | |
| O09 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | P06 | O09 | 114.1° | 109.5° |
| O07 | P06 | O08 | 109.4° | 109.5° |
| O07 | P06 | C05 | 109.9° | 109.5° |
| O09 | P06 | O08 | 109.1° | 109.5° |
| O09 | P06 | C05 | 105.8° | 109.5° |
| P06 | O09 | H10 | 109.5° | 114.0° |
| C12 | C13 | C14 | 118.8° | 120.7° |
| C13 | C12 | C11 | 120.6° | 120.6° |
| C13 | C12 | H5 | 119.7° | 119.7° |
| C12 | C13 | H6 | 120.6° | 119.7° |
| C13 | C14 | C15 | 122.4° | 119.7° |
| C14 | C13 | H6 | 120.6° | 119.7° |
| C13 | C14 | H7 | 118.8° | 120.2° |
| C12 | C11 | C10 | 119.3° | 119.7° |
| C12 | C11 | H4 | 120.4° | 120.2° |
| C11 | C12 | H5 | 119.7° | 119.7° |
| C14 | C15 | C10 | 118.3° | 119.4° |
| C14 | C15 | N16 | 120.8° | 120.9° |
| C15 | C14 | H7 | 118.8° | 120.1° |
| O08 | P06 | C05 | 108.3° | 109.5° |
| P06 | O08 | H9 | 109.5° | 114.0° |
| P06 | C05 | C04 | 112.6° | 109.5° |
| P06 | C05 | H2 | 108.7° | 109.5° |
| P06 | C05 | H3 | 108.7° | 109.5° |
| C11 | C10 | C15 | 120.6° | 119.9° |
| C11 | C10 | C04 | 121.8° | 121.1° |
| C10 | C11 | H4 | 120.3° | 120.2° |
| C10 | C15 | N16 | 120.9° | 119.7° |
| C15 | C10 | C04 | 117.5° | 119.0° |
| C15 | N16 | C02 | 123.1° | 120.9° |
| C15 | N16 | H8 | 118.4° | 119.6° |
| C10 | C04 | C03 | 120.4° | 118.5° |
| C10 | C04 | C05 | 120.8° | 120.7° |
| N16 | C02 | O01 | 121.2° | 119.2° |
| N16 | C02 | C03 | 118.5° | 121.7° |
| C02 | N16 | H8 | 118.4° | 119.5° |
| C03 | C04 | C05 | 118.7° | 120.8° |
| C04 | C03 | C02 | 119.5° | 120.2° |
| C04 | C03 | H1 | 120.3° | 119.9° |
| C04 | C05 | H2 | 108.7° | 109.5° |
| C04 | C05 | H3 | 108.7° | 109.5° |
| O01 | C02 | C03 | 120.3° | 119.1° |
| C02 | C03 | H1 | 120.3° | 119.9° |
| H2 | C05 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | P06 | O09 | O08 | 122.7° | 120.0° |
| O07 | P06 | O09 | C05 | 121.0° | 120.0° |
| O07 | P06 | O08 | C05 | 119.7° | 120.0° |
| O07 | P06 | C05 | C04 | 32.4° | 55.0° |
| O07 | P06 | C05 | H2 | 152.8° | 175.0° |
| O07 | P06 | C05 | H3 | 88.1° | 65.0° |
| O07 | P06 | O08 | H9 | 0.0° | 180.0° |
| O07 | P06 | O09 | H10 | 0.0° | 60.0° |
| O09 | P06 | O08 | C05 | 114.8° | 120.0° |
| O09 | P06 | C05 | C04 | 91.3° | 175.0° |
| O09 | P06 | C05 | H2 | 29.1° | 65.0° |
| O09 | P06 | C05 | H3 | 148.2° | 55.0° |
| O09 | P06 | O08 | H9 | 125.5° | 60.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | H7 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.3° | 0.2° |
| C13 | C14 | C15 | N16 | 179.9° | 179.7° |
| C14 | C13 | C12 | H5 | 179.7° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.2° | 0.0° |
| C12 | C11 | C10 | C04 | 177.6° | 180.0° |
| C11 | C12 | C13 | H6 | 179.7° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.1° |
| C14 | C15 | C10 | N16 | 179.8° | 179.9° |
| C14 | C15 | C10 | C04 | 177.8° | 179.9° |
| C14 | C15 | N16 | C02 | 179.5° | 179.7° |
| C15 | C14 | C13 | H6 | 179.5° | 180.0° |
| C14 | C15 | N16 | H8 | 0.5° | 0.0° |
| O08 | P06 | C05 | C04 | 151.8° | 65.0° |
| O08 | P06 | C05 | H2 | 87.8° | 55.0° |
| O08 | P06 | C05 | H3 | 31.3° | 175.0° |
| O08 | P06 | O09 | H10 | 122.7° | 60.1° |
| P06 | C05 | C04 | C10 | 76.5° | 180.0° |
| P06 | C05 | C04 | C03 | 99.0° | 0.0° |
| P06 | C05 | C04 | H2 | 120.5° | 120.0° |
| P06 | C05 | C04 | H3 | 120.5° | 120.0° |
| P06 | C05 | H2 | H3 | 118.6° | 120.0° |
| C05 | P06 | O08 | H9 | 119.7° | 60.0° |
| C05 | P06 | O09 | H10 | 120.9° | 180.0° |
| C11 | C10 | C15 | C04 | 177.9° | 180.0° |
| C11 | C10 | C15 | N16 | 179.8° | 179.8° |
| C11 | C10 | C04 | C03 | 178.5° | 179.9° |
| C11 | C10 | C04 | C05 | 3.2° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C15 | N16 | C02 | 0.7° | 0.5° |
| C15 | C10 | C04 | C03 | 3.6° | 0.0° |
| C15 | C10 | C04 | C05 | 179.0° | 180.0° |
| C15 | C10 | C11 | H4 | 179.9° | 180.0° |
| C10 | C15 | C14 | H7 | 179.7° | 180.0° |
| C10 | C15 | N16 | H8 | 179.3° | 179.8° |
| N16 | C15 | C10 | C04 | 2.4° | 0.2° |
| C15 | N16 | C02 | H8 | 180.0° | 179.7° |
| C15 | N16 | C02 | O01 | 179.9° | 179.8° |
| C15 | N16 | C02 | C03 | 0.2° | 0.5° |
| N16 | C15 | C14 | H7 | 0.1° | 0.2° |
| C10 | C04 | C03 | C05 | 175.5° | 179.9° |
| C10 | C04 | C03 | C02 | 3.3° | 0.1° |
| C10 | C04 | C03 | H1 | 176.7° | 180.0° |
| C10 | C04 | C05 | H2 | 44.0° | 60.0° |
| C10 | C04 | C05 | H3 | 163.1° | 60.0° |
| C04 | C10 | C11 | H4 | 2.4° | 0.1° |
| N16 | C02 | C03 | C04 | 1.5° | 0.4° |
| N16 | C02 | O01 | C03 | 179.7° | 179.7° |
| N16 | C02 | C03 | H1 | 178.5° | 179.8° |
| C04 | C03 | C02 | O01 | 178.8° | 180.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | H2 | 140.6° | 119.9° |
| C03 | C04 | C05 | H3 | 21.5° | 120.0° |
| C05 | C04 | C03 | C02 | 178.7° | 180.0° |
| C05 | C04 | C03 | H1 | 1.3° | 0.1° |
| C04 | C05 | H2 | H3 | 118.6° | 120.0° |
| O01 | C02 | C03 | H1 | 1.2° | 0.1° |
| O01 | C02 | N16 | H8 | 0.1° | 0.1° |
| C03 | C02 | N16 | H8 | 179.8° | 179.7° |
| H4 | C11 | C12 | H5 | 0.0° | 0.1° |
| H5 | C12 | C13 | H6 | 0.3° | 0.1° |
| H6 | C13 | C14 | H7 | 0.5° | 0.1° |
