XJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| O17 | P15 | doub | 1.48Å | 1.53Å | |
| C03 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| O18 | P15 | sing | 1.61Å | 1.53Å | |
| C19 | C08 | sing | 1.41Å | 1.36Å | Aromatic |
| C19 | C13 | sing | 1.46Å | 1.44Å | |
| P15 | C14 | sing | 1.82Å | 1.84Å | |
| P15 | O16 | sing | 1.61Å | 1.47Å | |
| C08 | O09 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.36Å | 1.36Å | |
| O09 | C10 | sing | 1.34Å | 1.31Å | |
| C12 | C10 | sing | 1.41Å | 1.38Å | |
| C10 | O11 | doub | 1.22Å | 1.14Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| O16 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 120.5° | 119.6° |
| C06 | C05 | C07 | 118.3° | 119.6° |
| C05 | C06 | H5 | 109.5° | 109.5° |
| C05 | C06 | H6 | 109.5° | 109.5° |
| C05 | C06 | H7 | 109.5° | 109.5° |
| C01 | O02 | C03 | 122.0° | 117.1° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| C05 | C04 | C03 | 117.4° | 120.2° |
| C04 | C05 | C07 | 121.2° | 120.8° |
| C05 | C04 | H4 | 121.3° | 119.9° |
| C04 | C03 | O02 | 118.0° | 120.2° |
| C04 | C03 | C19 | 121.8° | 119.5° |
| C03 | C04 | H4 | 121.3° | 119.9° |
| C05 | C07 | C08 | 120.0° | 120.1° |
| C05 | C07 | H8 | 120.0° | 119.9° |
| O02 | C03 | C19 | 120.2° | 120.3° |
| O17 | P15 | O18 | 107.8° | 109.5° |
| O17 | P15 | C14 | 111.0° | 109.5° |
| O17 | P15 | O16 | 115.5° | 109.5° |
| C03 | C19 | C08 | 118.4° | 119.9° |
| C03 | C19 | C13 | 123.7° | 121.1° |
| C07 | C08 | C19 | 121.1° | 119.4° |
| C07 | C08 | O09 | 118.8° | 120.7° |
| C08 | C07 | H8 | 120.0° | 119.9° |
| O18 | P15 | C14 | 111.0° | 109.4° |
| O18 | P15 | O16 | 108.8° | 109.5° |
| P15 | O18 | H13 | 109.5° | 114.0° |
| C08 | C19 | C13 | 117.8° | 119.0° |
| C19 | C08 | O09 | 120.1° | 119.8° |
| C19 | C13 | C14 | 121.9° | 120.9° |
| C19 | C13 | C12 | 118.3° | 118.2° |
| C14 | P15 | O16 | 102.7° | 109.5° |
| P15 | C14 | C13 | 113.3° | 109.4° |
| P15 | C14 | H10 | 108.5° | 109.5° |
| P15 | C14 | H11 | 108.5° | 109.5° |
| P15 | O16 | H12 | 109.5° | 114.0° |
| C08 | O09 | C10 | 124.0° | 121.5° |
| C14 | C13 | C12 | 119.1° | 121.0° |
| C13 | C14 | H10 | 108.5° | 109.5° |
| C13 | C14 | H11 | 108.5° | 109.5° |
| C13 | C12 | C10 | 120.8° | 119.9° |
| C13 | C12 | H9 | 119.6° | 120.1° |
| O09 | C10 | C12 | 118.6° | 121.6° |
| O09 | C10 | O11 | 120.2° | 119.2° |
| C12 | C10 | O11 | 121.1° | 119.2° |
| C10 | C12 | H9 | 119.6° | 120.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H5 | C06 | H6 | 109.4° | 109.5° |
| H5 | C06 | H7 | 109.5° | 109.4° |
| H6 | C06 | H7 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | C07 | 178.6° | 180.0° |
| C06 | C05 | C04 | C03 | 179.2° | 179.9° |
| C06 | C05 | C07 | C08 | 177.8° | 180.0° |
| C06 | C05 | C04 | H4 | 0.8° | 0.0° |
| C05 | C06 | H5 | H6 | 120.0° | 120.0° |
| C05 | C06 | H5 | H7 | 120.0° | 120.0° |
| C05 | C06 | H6 | H7 | 120.0° | 120.1° |
| C06 | C05 | C07 | H8 | 2.2° | 0.0° |
| C01 | O02 | C03 | C04 | 11.9° | 0.3° |
| C01 | O02 | C03 | C19 | 168.5° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.6° | 179.7° |
| C05 | C04 | C03 | C19 | 0.8° | 0.0° |
| C04 | C05 | C07 | C08 | 0.9° | 0.0° |
| C04 | C05 | C06 | H5 | 90.7° | 90.0° |
| C04 | C05 | C06 | H6 | 149.3° | 150.0° |
| C04 | C05 | C06 | H7 | 29.3° | 30.0° |
| C04 | C05 | C07 | H8 | 179.1° | 180.0° |
| C03 | C04 | C05 | C07 | 0.5° | 0.1° |
| C04 | C03 | O02 | C19 | 179.6° | 179.7° |
| C04 | C03 | C19 | C08 | 0.4° | 0.0° |
| C04 | C03 | C19 | C13 | 179.7° | 179.9° |
| C05 | C07 | C08 | H8 | 180.0° | 180.0° |
| C05 | C07 | C08 | C19 | 2.2° | 0.0° |
| C05 | C07 | C08 | O09 | 179.2° | 180.0° |
| C07 | C05 | C04 | H4 | 179.5° | 180.0° |
| C07 | C05 | C06 | H5 | 90.6° | 90.0° |
| C07 | C05 | C06 | H6 | 29.4° | 30.0° |
| C07 | C05 | C06 | H7 | 149.4° | 150.0° |
| O02 | C03 | C19 | C08 | 179.2° | 179.7° |
| O02 | C03 | C19 | C13 | 0.7° | 0.3° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 59.9° |
| O02 | C03 | C04 | H4 | 0.4° | 0.4° |
| O17 | P15 | O18 | C14 | 121.8° | 120.0° |
| O17 | P15 | O18 | O16 | 125.9° | 120.0° |
| O17 | P15 | C14 | O16 | 124.0° | 120.0° |
| O17 | P15 | C14 | C13 | 56.3° | 55.0° |
| O17 | P15 | C14 | H10 | 176.9° | 65.0° |
| O17 | P15 | C14 | H11 | 64.3° | 175.0° |
| O17 | P15 | O16 | H12 | 0.0° | 180.0° |
| O17 | P15 | O18 | H13 | 0.0° | 60.0° |
| C03 | C19 | C08 | C07 | 1.9° | 0.1° |
| C03 | C19 | C08 | C13 | 179.9° | 179.9° |
| C03 | C19 | C08 | O09 | 179.5° | 180.0° |
| C03 | C19 | C13 | C14 | 9.7° | 0.0° |
| C03 | C19 | C13 | C12 | 179.9° | 179.9° |
| C19 | C03 | C04 | H4 | 179.2° | 180.0° |
| C07 | C08 | C19 | O09 | 178.6° | 180.0° |
| C07 | C08 | C19 | C13 | 178.2° | 180.0° |
| C07 | C08 | O09 | C10 | 178.7° | 180.0° |
| O18 | P15 | C14 | O16 | 116.1° | 120.0° |
| O18 | P15 | C14 | C13 | 176.2° | 175.0° |
| O18 | P15 | C14 | H10 | 63.2° | 55.0° |
| O18 | P15 | C14 | H11 | 55.6° | 65.0° |
| O18 | P15 | O16 | H12 | 121.3° | 60.0° |
| C08 | C19 | C13 | C14 | 170.4° | 180.0° |
| C08 | C19 | C13 | C12 | 0.2° | 0.0° |
| C19 | C08 | O09 | C10 | 2.7° | 0.1° |
| C19 | C08 | C07 | H8 | 177.9° | 179.9° |
| C19 | C13 | C14 | P15 | 89.5° | 180.0° |
| C13 | C19 | C08 | O09 | 0.4° | 0.1° |
| C19 | C13 | C14 | C12 | 170.1° | 180.0° |
| C19 | C13 | C12 | C10 | 3.7° | 0.1° |
| C19 | C13 | C12 | H9 | 176.3° | 180.0° |
| C19 | C13 | C14 | H10 | 150.0° | 60.0° |
| C19 | C13 | C14 | H11 | 31.1° | 60.0° |
| P15 | C14 | C13 | H10 | 120.6° | 120.0° |
| P15 | C14 | C13 | H11 | 120.6° | 120.0° |
| P15 | C14 | C13 | C12 | 80.6° | 0.0° |
| P15 | C14 | H10 | H11 | 118.2° | 120.0° |
| C14 | P15 | O16 | H12 | 121.0° | 60.0° |
| C14 | P15 | O18 | H13 | 121.8° | 180.0° |
| O16 | P15 | C14 | C13 | 67.7° | 65.0° |
| O16 | P15 | C14 | H10 | 52.9° | 175.0° |
| O16 | P15 | C14 | H11 | 171.8° | 55.0° |
| O16 | P15 | O18 | H13 | 125.9° | 60.1° |
| C08 | O09 | C10 | C12 | 6.1° | 0.0° |
| C08 | O09 | C10 | O11 | 176.5° | 180.0° |
| O09 | C08 | C07 | H8 | 0.8° | 0.0° |
| C14 | C13 | C12 | C10 | 174.1° | 180.0° |
| C14 | C13 | C12 | H9 | 5.9° | 0.1° |
| C13 | C14 | H10 | H11 | 118.3° | 120.0° |
| C13 | C12 | C10 | O09 | 6.6° | 0.1° |
| C13 | C12 | C10 | H9 | 180.0° | 179.9° |
| C13 | C12 | C10 | O11 | 176.0° | 180.0° |
| C12 | C13 | C14 | H10 | 40.0° | 119.9° |
| C12 | C13 | C14 | H11 | 158.8° | 120.0° |
| O09 | C10 | C12 | O11 | 177.4° | 179.9° |
| O09 | C10 | C12 | H9 | 173.4° | 180.0° |
| O11 | C10 | C12 | H9 | 4.0° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | H6 | H7 | 120.0° | 119.9° |
