XUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C11 | doub | 1.30Å | 1.33Å | |
| N4 | C11 | sing | 1.38Å | 1.33Å | |
| C11 | N2 | sing | 1.37Å | 1.28Å | |
| N2 | C10 | sing | 1.47Å | 1.47Å | |
| O7 | P | doub | 1.48Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| O5 | P | sing | 1.61Å | 1.48Å | |
| P | O6 | sing | 1.61Å | 1.52Å | |
| P | O4 | sing | 1.61Å | 1.60Å | |
| C9 | O1 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| O4 | C13 | sing | 1.43Å | 1.44Å | |
| C13 | C3 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.47Å | |
| C6 | N1 | doub | 1.29Å | 1.27Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | C12 | sing | 1.51Å | 1.52Å | |
| C2 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | O2 | doub | 1.21Å | 1.21Å | |
| C12 | O3 | sing | 1.34Å | 1.30Å | |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.35Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C11 | N4 | 117.8° | 120.0° |
| N3 | C11 | N2 | 126.0° | 120.0° |
| C11 | N3 | H16 | 112.0° | 120.0° |
| N4 | C11 | N2 | 116.2° | 120.0° |
| C11 | N4 | H18 | 120.0° | 120.0° |
| C11 | N4 | H19 | 120.0° | 120.0° |
| C11 | N2 | C10 | 123.9° | 120.0° |
| C11 | N2 | H15 | 118.0° | 120.0° |
| N2 | C10 | C9 | 111.5° | 109.5° |
| N2 | C10 | H10 | 109.0° | 109.4° |
| N2 | C10 | H11 | 109.0° | 109.5° |
| C10 | N2 | H15 | 118.0° | 120.0° |
| O7 | P | O5 | 114.0° | 109.5° |
| O7 | P | O6 | 107.1° | 109.5° |
| O7 | P | O4 | 106.5° | 109.4° |
| C10 | C9 | O1 | 109.0° | 109.4° |
| C10 | C9 | C8 | 110.9° | 109.5° |
| C10 | C9 | H5 | 108.6° | 109.5° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| O5 | P | O6 | 113.1° | 109.5° |
| O5 | P | O4 | 109.1° | 109.5° |
| P | O5 | H22 | 109.5° | 114.0° |
| O6 | P | O4 | 106.5° | 109.5° |
| P | O6 | H23 | 109.5° | 114.0° |
| P | O4 | C13 | 120.2° | 123.0° |
| O1 | C9 | C8 | 110.1° | 109.5° |
| O1 | C9 | H5 | 109.7° | 109.5° |
| C9 | O1 | H20 | 109.5° | 114.0° |
| C9 | C8 | C7 | 115.1° | 109.5° |
| C9 | C8 | H3 | 108.1° | 109.4° |
| C9 | C8 | H4 | 108.1° | 109.4° |
| C8 | C9 | H5 | 108.5° | 109.5° |
| O4 | C13 | C3 | 107.5° | 109.5° |
| O4 | C13 | H12 | 110.0° | 109.5° |
| O4 | C13 | H13 | 110.0° | 109.5° |
| C13 | C3 | C2 | 120.1° | 120.5° |
| C13 | C3 | C4 | 122.3° | 120.5° |
| C3 | C13 | H12 | 110.0° | 109.5° |
| C3 | C13 | H13 | 110.0° | 109.4° |
| C8 | C7 | N1 | 110.8° | 109.5° |
| C8 | C7 | C12 | 106.9° | 109.5° |
| C8 | C7 | H2 | 109.8° | 109.5° |
| C7 | C8 | H3 | 108.1° | 109.5° |
| C7 | C8 | H4 | 108.0° | 109.5° |
| C2 | C3 | C4 | 117.6° | 119.1° |
| C3 | C2 | N | 124.6° | 121.1° |
| C3 | C2 | H14 | 117.7° | 119.5° |
| C3 | C4 | C6 | 120.1° | 121.0° |
| C3 | C4 | C5 | 118.2° | 118.1° |
| C4 | C6 | N1 | 122.8° | 120.0° |
| C6 | C4 | C5 | 121.6° | 120.9° |
| C4 | C6 | H1 | 118.6° | 120.0° |
| C6 | N1 | C7 | 119.9° | 120.0° |
| N1 | C6 | H1 | 118.6° | 120.1° |
| N1 | C7 | C12 | 108.5° | 109.5° |
| N1 | C7 | H2 | 110.8° | 109.5° |
| C7 | C12 | O2 | 124.5° | 120.0° |
| C7 | C12 | O3 | 111.6° | 120.0° |
| C12 | C7 | H2 | 110.0° | 109.5° |
| C2 | N | C1 | 118.5° | 122.1° |
| N | C2 | H14 | 117.7° | 119.5° |
| C4 | C5 | C1 | 119.1° | 118.8° |
| C4 | C5 | O | 123.2° | 120.6° |
| O2 | C12 | O3 | 124.0° | 120.0° |
| C12 | O3 | H21 | 109.5° | 117.0° |
| N | C1 | C5 | 122.0° | 120.8° |
| N | C1 | C | 117.2° | 119.6° |
| C1 | C5 | O | 117.7° | 120.6° |
| C5 | C1 | C | 120.8° | 119.6° |
| C5 | O | H9 | 109.5° | 114.0° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H18 | N4 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C11 | N4 | N2 | 178.3° | 180.0° |
| N3 | C11 | N2 | C10 | 176.0° | 0.0° |
| N3 | C11 | N2 | H15 | 4.0° | 180.0° |
| N3 | C11 | N4 | H18 | 178.3° | 180.0° |
| N3 | C11 | N4 | H19 | 1.7° | 0.0° |
| N4 | C11 | N2 | C10 | 2.2° | 180.0° |
| N4 | C11 | N2 | H15 | 177.8° | 0.0° |
| N4 | C11 | N3 | H16 | 178.2° | 180.0° |
| C11 | N4 | H18 | H19 | 180.0° | 179.9° |
| C11 | N2 | C10 | H15 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 79.5° | 180.0° |
| C11 | N2 | C10 | H10 | 40.9° | 60.0° |
| C11 | N2 | C10 | H11 | 160.2° | 60.0° |
| N2 | C11 | N3 | H16 | 0.0° | 0.0° |
| N2 | C11 | N4 | H18 | 0.0° | 0.1° |
| N2 | C11 | N4 | H19 | 180.0° | 180.0° |
| N2 | C10 | C9 | H10 | 120.3° | 120.0° |
| N2 | C10 | C9 | H11 | 120.3° | 120.0° |
| N2 | C10 | C9 | O1 | 170.5° | 65.0° |
| N2 | C10 | C9 | C8 | 68.1° | 175.0° |
| N2 | C10 | C9 | H5 | 51.0° | 55.0° |
| N2 | C10 | H10 | H11 | 119.1° | 120.0° |
| O7 | P | O5 | O6 | 122.7° | 120.1° |
| O7 | P | O5 | O4 | 118.9° | 120.0° |
| O7 | P | O6 | O4 | 113.7° | 120.0° |
| O7 | P | O4 | C13 | 49.7° | 55.0° |
| O7 | P | O5 | H22 | 0.0° | 180.0° |
| O7 | P | O6 | H23 | 0.0° | 60.0° |
| C10 | C9 | O1 | C8 | 121.9° | 120.0° |
| C10 | C9 | O1 | H5 | 118.8° | 120.0° |
| C10 | C9 | C8 | H5 | 119.2° | 120.0° |
| C10 | C9 | C8 | C7 | 164.1° | 175.0° |
| C10 | C9 | C8 | H3 | 43.2° | 55.0° |
| C10 | C9 | C8 | H4 | 75.1° | 65.0° |
| C9 | C10 | H10 | H11 | 119.1° | 120.0° |
| C9 | C10 | N2 | H15 | 100.5° | 0.0° |
| C10 | C9 | O1 | H20 | 180.0° | 60.0° |
| O5 | P | O6 | O4 | 119.8° | 120.0° |
| O5 | P | O4 | C13 | 173.1° | 65.0° |
| O5 | P | O6 | H23 | 126.4° | 60.0° |
| O6 | P | O4 | C13 | 64.4° | 175.0° |
| O6 | P | O5 | H22 | 122.7° | 60.0° |
| P | O4 | C13 | C3 | 122.1° | 180.0° |
| P | O4 | C13 | H12 | 118.2° | 60.0° |
| P | O4 | C13 | H13 | 2.4° | 60.0° |
| O4 | P | O5 | H22 | 118.9° | 60.0° |
| O4 | P | O6 | H23 | 113.7° | 180.0° |
| O1 | C9 | C8 | H5 | 120.1° | 120.0° |
| O1 | C9 | C8 | C7 | 43.4° | 65.0° |
| O1 | C9 | C8 | H3 | 77.5° | 174.9° |
| O1 | C9 | C8 | H4 | 164.1° | 55.0° |
| O1 | C9 | C10 | H10 | 50.2° | 175.0° |
| O1 | C9 | C10 | H11 | 69.2° | 55.0° |
| C9 | C8 | C7 | H3 | 120.8° | 120.0° |
| C9 | C8 | C7 | H4 | 120.8° | 120.0° |
| C9 | C8 | C7 | N1 | 95.3° | 65.0° |
| C9 | C8 | C7 | C12 | 146.6° | 175.0° |
| C9 | C8 | C7 | H2 | 27.4° | 55.0° |
| C9 | C8 | H3 | H4 | 117.5° | 120.0° |
| C8 | C9 | C10 | H10 | 171.6° | 55.0° |
| C8 | C9 | C10 | H11 | 52.2° | 65.0° |
| C8 | C9 | O1 | H20 | 58.1° | 60.0° |
| O4 | C13 | C3 | H12 | 119.7° | 120.0° |
| O4 | C13 | C3 | H13 | 119.7° | 120.0° |
| O4 | C13 | C3 | C2 | 108.0° | 0.0° |
| O4 | C13 | C3 | C4 | 72.0° | 179.7° |
| O4 | C13 | H12 | H13 | 120.9° | 120.0° |
| C13 | C3 | C2 | C4 | 180.0° | 179.8° |
| C13 | C3 | C4 | C6 | 0.1° | 0.2° |
| C13 | C3 | C2 | N | 180.0° | 180.0° |
| C13 | C3 | C4 | C5 | 180.0° | 180.0° |
| C3 | C13 | H12 | H13 | 120.9° | 119.9° |
| C13 | C3 | C2 | H14 | 0.0° | 0.2° |
| C8 | C7 | N1 | C6 | 35.4° | 120.0° |
| C8 | C7 | N1 | C12 | 117.1° | 120.0° |
| C8 | C7 | N1 | H2 | 122.1° | 120.0° |
| C8 | C7 | C12 | H2 | 119.1° | 120.0° |
| C8 | C7 | C12 | O2 | 88.1° | 120.0° |
| C8 | C7 | C12 | O3 | 92.2° | 60.1° |
| C7 | C8 | H3 | H4 | 117.4° | 120.0° |
| C7 | C8 | C9 | H5 | 76.7° | 55.0° |
| C2 | C3 | C4 | C6 | 179.8° | 180.0° |
| C3 | C2 | N | H14 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | N | C1 | 0.1° | 0.0° |
| C2 | C3 | C13 | H12 | 132.3° | 120.0° |
| C2 | C3 | C13 | H13 | 11.7° | 120.0° |
| C3 | C4 | C6 | C5 | 179.9° | 179.7° |
| C3 | C4 | C6 | N1 | 179.5° | 180.0° |
| C4 | C3 | C2 | N | 0.1° | 0.2° |
| C3 | C4 | C5 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | O | 179.9° | 180.0° |
| C3 | C4 | C6 | H1 | 0.5° | 0.1° |
| C4 | C3 | C13 | H12 | 47.7° | 60.2° |
| C4 | C3 | C13 | H13 | 168.3° | 59.7° |
| C4 | C3 | C2 | H14 | 179.9° | 180.0° |
| C4 | C6 | N1 | H1 | 180.0° | 179.9° |
| C4 | C6 | N1 | C7 | 179.5° | 180.0° |
| C6 | C4 | C5 | C1 | 179.9° | 179.7° |
| C6 | C4 | C5 | O | 0.2° | 0.2° |
| C6 | N1 | C7 | C12 | 152.4° | 120.0° |
| N1 | C6 | C4 | C5 | 0.4° | 0.3° |
| C6 | N1 | C7 | H2 | 86.8° | 0.0° |
| N1 | C7 | C12 | H2 | 121.3° | 120.0° |
| N1 | C7 | C12 | O2 | 152.3° | 0.0° |
| N1 | C7 | C12 | O3 | 27.4° | 180.0° |
| C7 | N1 | C6 | H1 | 0.6° | 0.1° |
| N1 | C7 | C8 | H3 | 143.8° | 55.0° |
| N1 | C7 | C8 | H4 | 25.5° | 175.0° |
| C7 | C12 | O2 | O3 | 179.7° | 179.9° |
| C12 | C7 | C8 | H3 | 25.8° | 65.0° |
| C12 | C7 | C8 | H4 | 92.6° | 55.1° |
| C7 | C12 | O3 | H21 | 179.7° | 180.0° |
| C2 | N | C1 | C5 | 0.1° | 0.3° |
| C2 | N | C1 | C | 180.0° | 180.0° |
| C4 | C5 | C1 | N | 0.0° | 0.3° |
| C4 | C5 | C1 | O | 180.0° | 180.0° |
| C4 | C5 | C1 | C | 180.0° | 179.9° |
| C5 | C4 | C6 | H1 | 179.6° | 179.8° |
| C4 | C5 | O | H9 | 180.0° | 90.0° |
| O2 | C12 | C7 | H2 | 31.0° | 120.0° |
| O2 | C12 | O3 | H21 | 0.0° | 0.1° |
| O3 | C12 | C7 | H2 | 148.7° | 59.9° |
| N | C1 | C5 | C | 179.9° | 179.7° |
| N | C1 | C5 | O | 179.9° | 179.8° |
| N | C1 | C | H6 | 0.0° | 90.3° |
| N | C1 | C | H7 | 120.0° | 29.7° |
| N | C1 | C | H8 | 120.0° | 149.7° |
| C1 | N | C2 | H14 | 179.9° | 179.8° |
| C5 | C1 | C | H6 | 179.9° | 90.1° |
| C5 | C1 | C | H7 | 59.9° | 150.0° |
| C5 | C1 | C | H8 | 60.1° | 30.0° |
| C1 | C5 | O | H9 | 0.0° | 89.9° |
| O | C5 | C1 | C | 0.0° | 0.1° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| H2 | C7 | C8 | H3 | 93.5° | 175.0° |
| H2 | C7 | C8 | H4 | 148.2° | 65.0° |
| H3 | C8 | C9 | H5 | 162.4° | 65.0° |
| H4 | C8 | C9 | H5 | 44.0° | 175.0° |
| H5 | C9 | C10 | H10 | 69.3° | 65.0° |
| H5 | C9 | C10 | H11 | 171.3° | 175.0° |
| H5 | C9 | O1 | H20 | 61.2° | 180.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H10 | C10 | N2 | H15 | 139.1° | 120.0° |
| H11 | C10 | N2 | H15 | 19.8° | 120.0° |
