X8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C11 | doub | 1.31Å | 1.25Å | |
| O20 | P18 | doub | 1.48Å | 1.58Å | |
| O21 | P18 | sing | 1.61Å | 1.48Å | |
| C12 | C11 | sing | 1.47Å | 1.51Å | |
| C12 | C13 | doub | 1.34Å | 1.51Å | |
| C11 | C10 | sing | 1.47Å | 1.55Å | |
| P18 | O19 | sing | 1.61Å | 1.44Å | |
| P18 | O17 | sing | 1.61Å | 1.63Å | |
| O24 | C22 | doub | 1.22Å | 1.28Å | |
| C16 | O17 | sing | 1.43Å | 1.40Å | |
| C16 | C04 | sing | 1.51Å | 1.52Å | |
| C10 | C09 | doub | 1.35Å | 1.33Å | |
| C10 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C22 | sing | 1.47Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C09 | C05 | sing | 1.47Å | 1.55Å | |
| C22 | O23 | sing | 1.35Å | 1.27Å | |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.32Å | 1.33Å | Aromatic |
| C06 | O08 | sing | 1.36Å | 1.39Å | |
| C06 | C01 | sing | 1.39Å | 1.41Å | Aromatic |
| N02 | C01 | doub | 1.32Å | 1.32Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.53Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| O08 | H16 | sing | 0.97Å | 0.95Å | |
| O19 | H17 | sing | 0.97Å | 0.95Å | |
| O21 | H18 | sing | 0.97Å | 0.95Å | |
| O23 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C11 | C12 | 123.6° | 126.0° |
| N15 | C11 | C10 | 125.5° | 126.0° |
| C11 | N15 | H7 | 112.0° | 120.0° |
| O20 | P18 | O21 | 109.4° | 109.5° |
| O20 | P18 | O19 | 117.9° | 109.5° |
| O20 | P18 | O17 | 107.4° | 109.5° |
| O21 | P18 | O19 | 106.7° | 109.4° |
| O21 | P18 | O17 | 108.2° | 109.5° |
| P18 | O21 | H18 | 109.5° | 114.0° |
| C11 | C12 | C13 | 107.4° | 111.1° |
| C12 | C11 | C10 | 110.3° | 108.0° |
| C11 | C12 | H2 | 126.3° | 124.5° |
| C12 | C13 | C22 | 128.5° | 125.2° |
| C12 | C13 | C14 | 106.8° | 109.6° |
| C13 | C12 | H2 | 126.3° | 124.4° |
| C11 | C10 | C09 | 125.6° | 127.4° |
| C11 | C10 | C14 | 104.2° | 105.3° |
| O19 | P18 | O17 | 106.9° | 109.5° |
| P18 | O19 | H17 | 109.5° | 114.0° |
| P18 | O17 | C16 | 118.1° | 123.0° |
| O24 | C22 | C13 | 121.9° | 120.0° |
| O24 | C22 | O23 | 121.1° | 120.0° |
| O17 | C16 | C04 | 103.5° | 109.4° |
| O17 | C16 | H14 | 110.9° | 109.5° |
| O17 | C16 | H15 | 111.0° | 109.5° |
| C16 | C04 | C05 | 120.5° | 120.5° |
| C16 | C04 | C03 | 117.6° | 120.5° |
| C04 | C16 | H14 | 110.9° | 109.4° |
| C04 | C16 | H15 | 110.9° | 109.5° |
| C09 | C10 | C14 | 129.4° | 127.4° |
| C10 | C09 | C05 | 126.6° | 120.0° |
| C10 | C09 | H12 | 116.7° | 120.0° |
| C10 | C14 | C13 | 109.1° | 106.1° |
| C10 | C14 | H5 | 109.6° | 110.1° |
| C10 | C14 | H6 | 109.6° | 110.2° |
| C22 | C13 | C14 | 124.4° | 125.2° |
| C13 | C22 | O23 | 117.0° | 120.1° |
| C13 | C14 | H5 | 109.6° | 110.2° |
| C13 | C14 | H6 | 109.6° | 110.1° |
| C09 | C05 | C04 | 119.9° | 121.0° |
| C09 | C05 | C06 | 123.2° | 121.0° |
| C05 | C09 | H12 | 116.7° | 120.0° |
| C22 | O23 | H19 | 109.5° | 117.1° |
| C05 | C04 | C03 | 121.9° | 119.1° |
| C04 | C05 | C06 | 116.9° | 118.0° |
| C04 | C03 | N02 | 120.0° | 121.1° |
| C04 | C03 | H8 | 120.0° | 119.4° |
| C05 | C06 | O08 | 120.3° | 120.6° |
| C05 | C06 | C01 | 117.9° | 118.9° |
| C03 | N02 | C01 | 120.8° | 122.2° |
| N02 | C03 | H8 | 120.0° | 119.5° |
| O08 | C06 | C01 | 121.8° | 120.5° |
| C06 | O08 | H16 | 109.5° | 114.0° |
| C06 | C01 | N02 | 122.5° | 120.8° |
| C06 | C01 | C07 | 122.0° | 119.6° |
| N02 | C01 | C07 | 115.6° | 119.6° |
| C01 | C07 | H9 | 109.5° | 109.5° |
| C01 | C07 | H10 | 109.5° | 109.5° |
| C01 | C07 | H11 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 110.2° |
| H9 | C07 | H10 | 109.5° | 109.4° |
| H9 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C11 | C12 | C10 | 171.5° | 180.0° |
| N15 | C11 | C12 | C13 | 177.5° | 180.0° |
| N15 | C11 | C10 | C09 | 21.8° | 0.0° |
| N15 | C11 | C10 | C14 | 168.1° | 179.8° |
| N15 | C11 | C12 | H2 | 2.5° | 0.0° |
| O20 | P18 | O21 | O19 | 128.6° | 120.0° |
| O20 | P18 | O21 | O17 | 116.7° | 120.1° |
| O20 | P18 | O19 | O17 | 120.9° | 120.0° |
| O20 | P18 | O17 | C16 | 68.7° | 55.0° |
| O20 | P18 | O19 | H17 | 0.0° | 179.9° |
| O20 | P18 | O21 | H18 | 0.0° | 59.9° |
| O21 | P18 | O19 | O17 | 115.6° | 120.0° |
| O21 | P18 | O17 | C16 | 49.3° | 175.0° |
| O21 | P18 | O19 | H17 | 123.5° | 59.9° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 166.9° | 180.0° |
| C12 | C11 | C10 | C14 | 3.3° | 0.2° |
| C11 | C12 | C13 | C22 | 172.3° | 179.9° |
| C11 | C12 | C13 | C14 | 12.8° | 0.2° |
| C12 | C11 | N15 | H7 | 170.2° | 179.9° |
| C13 | C12 | C11 | C10 | 6.0° | 0.0° |
| C12 | C13 | C22 | O24 | 29.6° | 0.1° |
| C12 | C13 | C14 | C10 | 15.2° | 0.3° |
| C12 | C13 | C22 | C14 | 174.1° | 179.9° |
| C12 | C13 | C22 | O23 | 149.9° | 179.9° |
| C12 | C13 | C14 | H5 | 104.7° | 118.9° |
| C12 | C13 | C14 | H6 | 135.2° | 119.5° |
| C11 | C10 | C09 | C14 | 167.6° | 179.7° |
| C11 | C10 | C14 | C13 | 11.3° | 0.3° |
| C11 | C10 | C09 | C05 | 166.1° | 173.8° |
| C10 | C11 | C12 | H2 | 174.0° | 180.0° |
| C11 | C10 | C14 | H5 | 108.7° | 118.9° |
| C11 | C10 | C14 | H6 | 131.2° | 119.4° |
| C10 | C11 | N15 | H7 | 0.0° | 0.1° |
| C11 | C10 | C09 | H12 | 13.9° | 6.3° |
| O19 | P18 | O17 | C16 | 163.9° | 65.0° |
| O19 | P18 | O21 | H18 | 128.6° | 60.1° |
| P18 | O17 | C16 | C04 | 160.5° | 180.0° |
| P18 | O17 | C16 | H14 | 41.5° | 60.0° |
| P18 | O17 | C16 | H15 | 80.4° | 60.0° |
| O17 | P18 | O19 | H17 | 120.9° | 60.0° |
| O17 | P18 | O21 | H18 | 116.7° | 180.0° |
| O24 | C22 | C13 | O23 | 179.5° | 180.0° |
| O24 | C22 | C13 | C14 | 144.4° | 179.8° |
| O24 | C22 | O23 | H19 | 0.0° | 0.1° |
| O17 | C16 | C04 | H14 | 119.1° | 120.0° |
| O17 | C16 | C04 | H15 | 119.1° | 120.0° |
| O17 | C16 | C04 | C05 | 68.6° | 180.0° |
| O17 | C16 | C04 | C03 | 110.0° | 0.2° |
| O17 | C16 | H14 | H15 | 122.8° | 120.1° |
| C16 | C04 | C05 | C09 | 1.7° | 0.2° |
| C16 | C04 | C05 | C03 | 178.5° | 179.9° |
| C16 | C04 | C05 | C06 | 178.5° | 179.9° |
| C16 | C04 | C03 | N02 | 179.1° | 179.9° |
| C16 | C04 | C03 | H8 | 0.9° | 0.1° |
| C04 | C16 | H14 | H15 | 122.7° | 120.0° |
| C09 | C10 | C14 | C13 | 158.3° | 179.9° |
| C10 | C09 | C05 | H12 | 180.0° | 180.0° |
| C10 | C09 | C05 | C04 | 130.1° | 121.3° |
| C10 | C09 | C05 | C06 | 49.7° | 58.5° |
| C09 | C10 | C14 | H5 | 81.7° | 60.9° |
| C09 | C10 | C14 | H6 | 38.4° | 60.8° |
| C10 | C14 | C13 | C22 | 169.6° | 179.8° |
| C10 | C14 | C13 | H5 | 119.9° | 119.1° |
| C10 | C14 | C13 | H6 | 119.9° | 119.2° |
| C14 | C10 | C09 | C05 | 26.3° | 6.0° |
| C10 | C14 | H5 | H6 | 120.2° | 121.7° |
| C14 | C10 | C09 | H12 | 153.7° | 174.0° |
| C22 | C13 | C12 | H2 | 7.7° | 0.1° |
| C22 | C13 | C14 | H5 | 70.4° | 61.0° |
| C22 | C13 | C14 | H6 | 49.7° | 60.7° |
| C13 | C22 | O23 | H19 | 179.6° | 179.9° |
| C14 | C13 | C22 | O23 | 36.0° | 0.2° |
| C14 | C13 | C12 | H2 | 167.2° | 179.8° |
| C13 | C14 | H5 | H6 | 120.2° | 121.6° |
| C09 | C05 | C04 | C06 | 179.8° | 179.7° |
| C09 | C05 | C04 | C03 | 179.8° | 180.0° |
| C09 | C05 | C06 | O08 | 1.1° | 0.3° |
| C09 | C05 | C06 | C01 | 178.5° | 179.7° |
| C05 | C04 | C03 | N02 | 0.6° | 0.2° |
| C04 | C05 | C06 | O08 | 179.2° | 179.9° |
| C04 | C05 | C06 | C01 | 1.3° | 0.0° |
| C05 | C04 | C03 | H8 | 179.4° | 179.7° |
| C04 | C05 | C09 | H12 | 49.9° | 58.7° |
| C05 | C04 | C16 | H14 | 50.4° | 60.0° |
| C05 | C04 | C16 | H15 | 172.3° | 59.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.2° |
| C04 | C03 | N02 | H8 | 180.0° | 180.0° |
| C04 | C03 | N02 | C01 | 0.2° | 0.0° |
| C03 | C04 | C16 | H14 | 131.0° | 119.8° |
| C03 | C04 | C16 | H15 | 9.1° | 120.2° |
| C05 | C06 | O08 | C01 | 179.5° | 179.9° |
| C05 | C06 | C01 | N02 | 2.1° | 0.3° |
| C05 | C06 | C01 | C07 | 179.5° | 180.0° |
| C06 | C05 | C09 | H12 | 130.3° | 121.6° |
| C05 | C06 | O08 | H16 | 180.0° | 92.8° |
| C03 | N02 | C01 | C06 | 1.6° | 0.3° |
| C03 | N02 | C01 | C07 | 180.0° | 180.0° |
| O08 | C06 | C01 | N02 | 178.3° | 179.7° |
| O08 | C06 | C01 | C07 | 0.0° | 0.0° |
| C06 | C01 | N02 | C07 | 178.5° | 179.7° |
| C06 | C01 | C07 | H9 | 178.4° | 90.0° |
| C06 | C01 | C07 | H10 | 58.5° | 150.0° |
| C06 | C01 | C07 | H11 | 61.5° | 30.0° |
| C01 | C06 | O08 | H16 | 0.5° | 87.1° |
| C01 | N02 | C03 | H8 | 179.8° | 180.0° |
| N02 | C01 | C07 | H9 | 0.0° | 89.7° |
| N02 | C01 | C07 | H10 | 120.0° | 30.3° |
| N02 | C01 | C07 | H11 | 120.0° | 150.3° |
| C01 | C07 | H9 | H10 | 120.0° | 120.0° |
| C01 | C07 | H9 | H11 | 120.0° | 120.0° |
| C01 | C07 | H10 | H11 | 120.0° | 120.0° |
| H9 | C07 | H10 | H11 | 120.0° | 120.0° |
