X8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C01 | sing | 1.51Å | 1.56Å | |
| C01 | N02 | doub | 1.32Å | 1.32Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| N02 | C03 | sing | 1.32Å | 1.33Å | Aromatic |
| O08 | C06 | sing | 1.36Å | 1.39Å | |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| O24 | C22 | doub | 1.21Å | 1.29Å | |
| C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C09 | sing | 1.51Å | 1.53Å | |
| C04 | C16 | sing | 1.51Å | 1.57Å | |
| C14 | C10 | sing | 1.54Å | 1.61Å | |
| C14 | C13 | sing | 1.54Å | 1.61Å | |
| C22 | C13 | sing | 1.51Å | 1.57Å | |
| C22 | O23 | sing | 1.34Å | 1.28Å | |
| C09 | C10 | sing | 1.53Å | 1.56Å | |
| C16 | O17 | sing | 1.43Å | 1.45Å | |
| C10 | C11 | sing | 1.52Å | 1.44Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| O17 | P18 | sing | 1.61Å | 1.72Å | |
| C11 | C12 | sing | 1.53Å | 1.46Å | |
| C11 | N15 | doub | 1.28Å | 1.31Å | |
| P18 | O20 | doub | 1.48Å | 1.62Å | |
| P18 | O21 | sing | 1.61Å | 1.47Å | |
| P18 | O19 | sing | 1.61Å | 1.45Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| 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) |
| C07 | C01 | N02 | 117.3° | 119.7° |
| C07 | C01 | C06 | 120.5° | 119.6° |
| C01 | C07 | H2 | 109.5° | 109.5° |
| C01 | C07 | H3 | 109.5° | 109.5° |
| C01 | C07 | H4 | 109.4° | 109.4° |
| N02 | C01 | C06 | 122.2° | 120.7° |
| C01 | N02 | C03 | 119.9° | 121.8° |
| C01 | C06 | O08 | 119.5° | 120.5° |
| C01 | C06 | C05 | 120.1° | 119.0° |
| N02 | C03 | C04 | 121.3° | 120.9° |
| N02 | C03 | H1 | 119.3° | 119.5° |
| O08 | C06 | C05 | 120.4° | 120.5° |
| C06 | O08 | H16 | 109.5° | 113.9° |
| C06 | C05 | C04 | 115.0° | 118.4° |
| C06 | C05 | C09 | 121.1° | 120.8° |
| C03 | C04 | C05 | 121.4° | 119.2° |
| C03 | C04 | C16 | 115.9° | 120.4° |
| C04 | C03 | H1 | 119.3° | 119.5° |
| O24 | C22 | C13 | 119.6° | 120.0° |
| O24 | C22 | O23 | 122.3° | 120.0° |
| C04 | C05 | C09 | 123.6° | 120.8° |
| C05 | C04 | C16 | 122.7° | 120.4° |
| C05 | C09 | C10 | 127.6° | 109.5° |
| C05 | C09 | H5 | 104.8° | 109.4° |
| C05 | C09 | H6 | 104.7° | 109.5° |
| C04 | C16 | O17 | 104.1° | 109.5° |
| C04 | C16 | H13 | 110.8° | 109.4° |
| C04 | C16 | H14 | 110.8° | 109.4° |
| C10 | C14 | C13 | 101.9° | 106.0° |
| C14 | C10 | C09 | 119.3° | 110.0° |
| C14 | C10 | C11 | 103.6° | 106.8° |
| C14 | C10 | H7 | 103.1° | 110.0° |
| C10 | C14 | H11 | 111.3° | 110.1° |
| C10 | C14 | H12 | 111.3° | 110.1° |
| C14 | C13 | C22 | 116.3° | 110.7° |
| C14 | C13 | C12 | 106.5° | 103.7° |
| C14 | C13 | H10 | 102.5° | 110.5° |
| C13 | C14 | H11 | 111.3° | 110.2° |
| C13 | C14 | H12 | 111.4° | 110.1° |
| C13 | C22 | O23 | 118.0° | 120.0° |
| C22 | C13 | C12 | 122.7° | 110.6° |
| C22 | C13 | H10 | 102.7° | 110.5° |
| C22 | O23 | H19 | 109.5° | 117.0° |
| C09 | C10 | C11 | 120.7° | 110.0° |
| C10 | C09 | H5 | 104.8° | 109.5° |
| C10 | C09 | H6 | 104.8° | 109.5° |
| C09 | C10 | H7 | 103.4° | 110.0° |
| C16 | O17 | P18 | 115.2° | 123.0° |
| O17 | C16 | H13 | 110.8° | 109.5° |
| O17 | C16 | H14 | 110.8° | 109.5° |
| C10 | C11 | C12 | 112.5° | 104.8° |
| C10 | C11 | N15 | 120.6° | 127.6° |
| C11 | C10 | H7 | 104.6° | 110.0° |
| C13 | C12 | C11 | 105.9° | 102.9° |
| C13 | C12 | H8 | 110.4° | 110.7° |
| C13 | C12 | H9 | 110.4° | 110.9° |
| C12 | C13 | H10 | 103.1° | 110.6° |
| O17 | P18 | O20 | 105.9° | 109.5° |
| O17 | P18 | O21 | 109.3° | 109.5° |
| O17 | P18 | O19 | 106.4° | 109.5° |
| C12 | C11 | N15 | 117.4° | 127.6° |
| C11 | C12 | H8 | 110.4° | 110.8° |
| C11 | C12 | H9 | 110.4° | 110.7° |
| C11 | N15 | H15 | 112.0° | 120.0° |
| O20 | P18 | O21 | 115.0° | 109.5° |
| O20 | P18 | O19 | 115.0° | 109.4° |
| O21 | P18 | O19 | 105.0° | 109.5° |
| P18 | O21 | H18 | 109.5° | 114.0° |
| P18 | O19 | H17 | 109.5° | 114.0° |
| H2 | C07 | H3 | 109.5° | 109.4° |
| H2 | C07 | H4 | 109.4° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H5 | C09 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 110.6° |
| H11 | C14 | H12 | 109.5° | 110.2° |
| H13 | C16 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C01 | N02 | C06 | 179.8° | 179.8° |
| C07 | C01 | N02 | C03 | 179.2° | 179.7° |
| C07 | C01 | C06 | O08 | 0.8° | 0.2° |
| C07 | C01 | C06 | C05 | 178.4° | 179.7° |
| C01 | C07 | H2 | H3 | 120.0° | 120.0° |
| C01 | C07 | H2 | H4 | 120.0° | 120.0° |
| C01 | C07 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | C06 | O08 | 179.0° | 180.0° |
| N02 | C01 | C06 | C05 | 1.8° | 0.1° |
| C01 | N02 | C03 | C04 | 2.0° | 0.0° |
| C01 | N02 | C03 | H1 | 178.0° | 180.0° |
| N02 | C01 | C07 | H2 | 0.0° | 90.0° |
| N02 | C01 | C07 | H3 | 120.0° | 150.0° |
| N02 | C01 | C07 | H4 | 120.0° | 30.0° |
| C06 | C01 | N02 | C03 | 0.6° | 0.0° |
| C01 | C06 | O08 | C05 | 179.1° | 179.9° |
| C01 | C06 | C05 | C04 | 2.6° | 0.1° |
| C01 | C06 | C05 | C09 | 176.7° | 179.9° |
| C06 | C01 | C07 | H2 | 179.9° | 90.2° |
| C06 | C01 | C07 | H3 | 59.8° | 29.8° |
| C06 | C01 | C07 | H4 | 60.2° | 149.8° |
| C01 | C06 | O08 | H16 | 180.0° | 90.1° |
| N02 | C03 | C04 | H1 | 180.0° | 180.0° |
| N02 | C03 | C04 | C05 | 1.0° | 0.0° |
| N02 | C03 | C04 | C16 | 178.9° | 180.0° |
| O08 | C06 | C05 | C04 | 178.2° | 180.0° |
| O08 | C06 | C05 | C09 | 4.2° | 0.0° |
| C06 | C05 | C04 | C03 | 1.3° | 0.1° |
| C06 | C05 | C04 | C09 | 173.9° | 180.0° |
| C06 | C05 | C04 | C16 | 178.8° | 180.0° |
| C06 | C05 | C09 | C10 | 51.3° | 90.0° |
| C06 | C05 | C09 | H5 | 71.1° | 30.0° |
| C06 | C05 | C09 | H6 | 173.7° | 149.9° |
| C05 | C06 | O08 | H16 | 0.9° | 90.0° |
| C03 | C04 | C05 | C16 | 179.9° | 180.0° |
| C03 | C04 | C05 | C09 | 175.2° | 180.0° |
| C03 | C04 | C16 | O17 | 102.2° | 0.0° |
| C03 | C04 | C16 | H13 | 17.0° | 120.0° |
| C03 | C04 | C16 | H14 | 138.7° | 120.0° |
| O24 | C22 | C13 | C14 | 0.0° | 4.1° |
| O24 | C22 | C13 | O23 | 179.9° | 179.9° |
| O24 | C22 | C13 | C12 | 134.0° | 118.5° |
| O24 | C22 | C13 | H10 | 111.1° | 118.7° |
| O24 | C22 | O23 | H19 | 0.0° | 0.1° |
| C04 | C05 | C09 | C10 | 135.2° | 90.0° |
| C05 | C04 | C16 | O17 | 77.9° | 180.0° |
| C05 | C04 | C03 | H1 | 179.0° | 180.0° |
| C04 | C05 | C09 | H5 | 102.4° | 150.0° |
| C04 | C05 | C09 | H6 | 12.8° | 30.0° |
| C05 | C04 | C16 | H13 | 162.9° | 60.0° |
| C05 | C04 | C16 | H14 | 41.2° | 60.0° |
| C09 | C05 | C04 | C16 | 4.9° | 0.0° |
| C05 | C09 | C10 | C14 | 3.1° | 176.2° |
| C05 | C09 | C10 | H5 | 122.4° | 120.0° |
| C05 | C09 | C10 | H6 | 122.4° | 120.0° |
| C05 | C09 | C10 | C11 | 127.1° | 66.5° |
| C05 | C09 | H5 | H6 | 111.9° | 120.0° |
| C05 | C09 | C10 | H7 | 116.6° | 54.9° |
| C04 | C16 | O17 | H13 | 119.2° | 120.0° |
| C04 | C16 | O17 | H14 | 119.2° | 119.9° |
| C04 | C16 | O17 | P18 | 159.1° | 180.0° |
| C16 | C04 | C03 | H1 | 1.1° | 0.0° |
| C04 | C16 | H13 | H14 | 122.5° | 119.9° |
| C10 | C14 | C13 | H11 | 118.8° | 119.2° |
| C10 | C14 | C13 | H12 | 118.8° | 119.1° |
| C10 | C14 | C13 | C22 | 125.0° | 141.6° |
| C14 | C10 | C09 | C11 | 130.2° | 117.3° |
| C14 | C10 | C09 | H7 | 113.6° | 121.3° |
| C14 | C10 | C11 | H7 | 107.7° | 119.4° |
| C10 | C14 | C13 | C12 | 15.9° | 23.0° |
| C14 | C10 | C11 | C12 | 32.2° | 24.3° |
| C14 | C10 | C11 | N15 | 177.6° | 155.8° |
| C14 | C10 | C09 | H5 | 119.3° | 63.8° |
| C14 | C10 | C09 | H6 | 125.4° | 56.2° |
| C10 | C14 | C13 | H10 | 123.8° | 95.6° |
| C10 | C14 | H11 | H12 | 123.5° | 121.7° |
| C14 | C13 | C22 | C12 | 134.0° | 114.4° |
| C14 | C13 | C22 | H10 | 111.0° | 122.8° |
| C14 | C13 | C22 | O23 | 179.9° | 175.8° |
| C13 | C14 | C10 | C09 | 165.4° | 119.8° |
| C13 | C14 | C10 | C11 | 28.0° | 0.5° |
| C14 | C13 | C12 | H10 | 107.5° | 118.5° |
| C14 | C13 | C12 | C11 | 1.6° | 37.8° |
| C13 | C14 | C10 | H7 | 80.8° | 118.9° |
| C14 | C13 | C12 | H8 | 121.0° | 80.6° |
| C14 | C13 | C12 | H9 | 117.8° | 156.2° |
| C13 | C14 | H11 | H12 | 123.5° | 121.7° |
| C22 | C13 | C12 | H10 | 114.7° | 122.8° |
| C22 | C13 | C12 | C11 | 139.4° | 156.5° |
| C22 | C13 | C12 | H8 | 101.2° | 38.1° |
| C22 | C13 | C12 | H9 | 19.9° | 85.1° |
| C22 | C13 | C14 | H11 | 116.3° | 99.2° |
| C22 | C13 | C14 | H12 | 6.2° | 22.6° |
| C13 | C22 | O23 | H19 | 179.8° | 180.0° |
| O23 | C22 | C13 | C12 | 45.8° | 61.4° |
| O23 | C22 | C13 | H10 | 69.1° | 61.4° |
| C09 | C10 | C11 | H7 | 115.6° | 121.3° |
| C09 | C10 | C11 | C12 | 168.9° | 143.6° |
| C09 | C10 | C11 | N15 | 45.7° | 36.5° |
| C10 | C09 | H5 | H6 | 111.9° | 120.0° |
| C09 | C10 | C14 | H11 | 46.7° | 0.6° |
| C09 | C10 | C14 | H12 | 75.8° | 121.1° |
| C16 | O17 | P18 | O20 | 176.6° | 55.0° |
| C16 | O17 | P18 | O21 | 52.2° | 175.0° |
| C16 | O17 | P18 | O19 | 60.6° | 65.0° |
| O17 | C16 | H13 | H14 | 122.5° | 120.0° |
| C10 | C11 | C12 | C13 | 21.9° | 38.5° |
| C10 | C11 | C12 | N15 | 146.6° | 179.9° |
| C11 | C10 | C09 | H5 | 110.5° | 53.5° |
| C11 | C10 | C09 | H6 | 4.7° | 173.5° |
| C10 | C11 | C12 | H8 | 141.3° | 79.9° |
| C10 | C11 | C12 | H9 | 97.6° | 157.0° |
| C11 | C10 | C14 | H11 | 90.8° | 118.7° |
| C11 | C10 | C14 | H12 | 146.8° | 119.6° |
| C10 | C11 | N15 | H15 | 143.8° | 179.9° |
| C13 | C12 | C11 | H8 | 119.4° | 118.4° |
| C13 | C12 | C11 | H9 | 119.4° | 118.5° |
| C13 | C12 | C11 | N15 | 168.5° | 141.6° |
| C13 | C12 | H8 | H9 | 121.7° | 123.3° |
| C12 | C13 | C14 | H11 | 102.8° | 142.1° |
| C12 | C13 | C14 | H12 | 134.7° | 96.1° |
| O17 | P18 | O20 | O21 | 120.8° | 120.1° |
| O17 | P18 | O20 | O19 | 117.1° | 120.0° |
| O17 | P18 | O21 | O19 | 113.7° | 120.0° |
| P18 | O17 | C16 | H13 | 81.7° | 60.0° |
| P18 | O17 | C16 | H14 | 40.0° | 60.0° |
| O17 | P18 | O19 | H17 | 116.8° | 60.0° |
| O17 | P18 | O21 | H18 | 118.9° | 180.0° |
| C12 | C11 | C10 | H7 | 75.5° | 95.1° |
| C11 | C12 | H8 | H9 | 121.7° | 123.2° |
| C11 | C12 | C13 | H10 | 105.9° | 80.7° |
| C12 | C11 | N15 | H15 | 0.0° | 0.1° |
| N15 | C11 | C10 | H7 | 69.9° | 84.8° |
| N15 | C11 | C12 | H8 | 72.1° | 100.0° |
| N15 | C11 | C12 | H9 | 49.0° | 23.1° |
| O20 | P18 | O21 | O19 | 127.3° | 119.9° |
| O20 | P18 | O19 | H17 | 0.0° | 180.0° |
| O20 | P18 | O21 | H18 | 0.0° | 60.0° |
| O21 | P18 | O19 | H17 | 127.4° | 60.0° |
| O19 | P18 | O21 | H18 | 127.4° | 60.0° |
| H2 | C07 | H3 | H4 | 120.0° | 120.0° |
| H5 | C09 | C10 | H7 | 5.7° | 174.8° |
| H6 | C09 | C10 | H7 | 121.0° | 65.2° |
| H7 | C10 | C14 | H11 | 160.4° | 121.9° |
| H7 | C10 | C14 | H12 | 38.0° | 0.2° |
| H8 | C12 | C13 | H10 | 13.5° | 160.9° |
| H9 | C12 | C13 | H10 | 134.7° | 37.7° |
| H10 | C13 | C14 | H11 | 5.1° | 23.6° |
| H10 | C13 | C14 | H12 | 117.4° | 145.3° |
