1UQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P9 | doub | 1.48Å | 1.48Å | |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| P9 | O12 | sing | 1.61Å | 1.59Å | |
| P9 | O10 | sing | 1.61Å | 1.51Å | |
| P9 | C8 | sing | 1.82Å | 1.80Å | |
| S7 | C8 | sing | 1.81Å | 1.83Å | |
| S7 | C6 | sing | 1.81Å | 1.91Å | |
| C8 | C13 | sing | 1.51Å | 1.51Å | |
| C2 | C6 | sing | 1.51Å | 1.59Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| O4 | N3 | sing | 1.42Å | 1.37Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| O12 | H13 | sing | 0.97Å | 0.95Å | |
| O10 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P9 | O12 | 108.5° | 109.5° |
| O11 | P9 | O10 | 108.6° | 109.4° |
| O11 | P9 | C8 | 107.7° | 109.5° |
| O1 | C2 | C6 | 117.2° | 120.0° |
| O1 | C2 | N3 | 120.0° | 120.0° |
| O12 | P9 | O10 | 109.6° | 109.5° |
| O12 | P9 | C8 | 113.3° | 109.5° |
| P9 | O12 | H13 | 109.5° | 114.0° |
| O10 | P9 | C8 | 109.0° | 109.5° |
| P9 | O10 | H14 | 109.5° | 114.0° |
| P9 | C8 | S7 | 110.8° | 109.5° |
| P9 | C8 | C13 | 113.5° | 109.5° |
| P9 | C8 | H12 | 106.7° | 109.5° |
| C8 | S7 | C6 | 99.8° | 103.0° |
| S7 | C8 | C13 | 109.0° | 109.4° |
| S7 | C8 | H12 | 106.4° | 109.4° |
| S7 | C6 | C2 | 109.2° | 109.5° |
| S7 | C6 | H5 | 109.5° | 109.5° |
| S7 | C6 | H6 | 109.6° | 109.5° |
| C8 | C13 | C14 | 120.4° | 120.0° |
| C8 | C13 | C16 | 120.5° | 120.0° |
| C13 | C8 | H12 | 110.1° | 109.5° |
| C6 | C2 | N3 | 122.7° | 120.0° |
| C2 | C6 | H5 | 109.5° | 109.4° |
| C2 | C6 | H6 | 109.5° | 109.5° |
| C2 | N3 | O4 | 118.8° | 120.0° |
| C2 | N3 | C5 | 121.5° | 120.0° |
| O4 | N3 | C5 | 119.6° | 120.0° |
| N3 | O4 | H1 | 109.5° | 114.0° |
| N3 | C5 | H2 | 109.5° | 109.5° |
| N3 | C5 | H3 | 109.4° | 109.5° |
| N3 | C5 | H4 | 109.5° | 109.5° |
| C14 | C13 | C16 | 119.1° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H9 | 119.9° | 120.0° |
| C13 | C16 | C17 | 120.0° | 120.0° |
| C13 | C16 | H11 | 120.0° | 120.0° |
| C14 | C15 | C19 | 120.0° | 120.0° |
| C14 | C15 | H8 | 120.0° | 119.9° |
| C15 | C14 | H9 | 119.9° | 120.0° |
| C16 | C17 | C19 | 120.0° | 120.0° |
| C16 | C17 | H10 | 120.0° | 120.0° |
| C17 | C16 | H11 | 120.0° | 120.0° |
| C15 | C19 | C17 | 120.0° | 120.0° |
| C15 | C19 | H7 | 120.0° | 120.0° |
| C19 | C15 | H8 | 120.0° | 120.0° |
| C17 | C19 | H7 | 120.0° | 120.0° |
| C19 | C17 | H10 | 120.0° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P9 | O12 | O10 | 118.4° | 120.0° |
| O11 | P9 | O12 | C8 | 119.6° | 120.0° |
| O11 | P9 | O10 | C8 | 117.1° | 120.0° |
| O11 | P9 | C8 | S7 | 55.3° | 60.0° |
| O11 | P9 | C8 | C13 | 178.4° | 60.0° |
| O11 | P9 | C8 | H12 | 60.1° | 180.0° |
| O11 | P9 | O12 | H13 | 0.0° | 60.1° |
| O11 | P9 | O10 | H14 | 0.0° | 60.0° |
| O1 | C2 | C6 | S7 | 47.5° | 0.3° |
| O1 | C2 | C6 | N3 | 177.9° | 179.7° |
| O1 | C2 | N3 | O4 | 2.0° | 179.7° |
| O1 | C2 | N3 | C5 | 176.1° | 0.3° |
| O1 | C2 | C6 | H5 | 72.4° | 120.3° |
| O1 | C2 | C6 | H6 | 167.5° | 119.7° |
| O12 | P9 | O10 | C8 | 124.5° | 120.0° |
| O12 | P9 | C8 | S7 | 64.7° | 180.0° |
| O12 | P9 | C8 | C13 | 58.4° | 60.0° |
| O12 | P9 | C8 | H12 | 179.9° | 60.0° |
| O12 | P9 | O10 | H14 | 118.3° | 180.0° |
| O10 | P9 | C8 | S7 | 173.0° | 60.0° |
| O10 | P9 | C8 | C13 | 64.0° | 180.0° |
| O10 | P9 | C8 | H12 | 57.5° | 60.0° |
| O10 | P9 | O12 | H13 | 118.4° | 180.0° |
| P9 | C8 | S7 | C13 | 125.7° | 120.0° |
| P9 | C8 | S7 | H12 | 115.7° | 120.0° |
| P9 | C8 | S7 | C6 | 174.9° | 105.0° |
| P9 | C8 | C13 | H12 | 119.6° | 120.0° |
| P9 | C8 | C13 | C14 | 83.4° | 115.0° |
| P9 | C8 | C13 | C16 | 95.1° | 64.7° |
| C8 | P9 | O12 | H13 | 119.6° | 60.0° |
| C8 | P9 | O10 | H14 | 117.1° | 60.0° |
| S7 | C8 | C13 | H12 | 116.4° | 119.9° |
| C8 | S7 | C6 | C2 | 51.1° | 180.0° |
| S7 | C8 | C13 | C14 | 40.7° | 125.0° |
| S7 | C8 | C13 | C16 | 140.9° | 55.3° |
| C8 | S7 | C6 | H5 | 171.0° | 60.0° |
| C8 | S7 | C6 | H6 | 68.9° | 60.0° |
| C6 | S7 | C8 | C13 | 59.5° | 135.0° |
| S7 | C6 | C2 | H5 | 119.9° | 120.0° |
| S7 | C6 | C2 | H6 | 120.0° | 120.0° |
| S7 | C6 | C2 | N3 | 134.6° | 180.0° |
| S7 | C6 | H5 | H6 | 120.1° | 120.0° |
| C6 | S7 | C8 | H12 | 59.2° | 15.0° |
| C8 | C13 | C14 | C16 | 178.5° | 179.7° |
| C8 | C13 | C14 | C15 | 178.4° | 180.0° |
| C8 | C13 | C16 | C17 | 176.0° | 180.0° |
| C8 | C13 | C14 | H9 | 1.6° | 0.0° |
| C8 | C13 | C16 | H11 | 4.0° | 0.1° |
| C6 | C2 | N3 | O4 | 179.9° | 0.0° |
| C6 | C2 | N3 | C5 | 1.7° | 180.0° |
| C2 | C6 | H5 | H6 | 120.1° | 120.0° |
| C2 | N3 | O4 | C5 | 178.2° | 180.0° |
| C2 | N3 | O4 | H1 | 1.0° | 180.0° |
| C2 | N3 | C5 | H2 | 180.0° | 0.0° |
| C2 | N3 | C5 | H3 | 60.0° | 120.0° |
| C2 | N3 | C5 | H4 | 60.0° | 120.1° |
| N3 | C2 | C6 | H5 | 105.5° | 60.0° |
| N3 | C2 | C6 | H6 | 14.6° | 60.0° |
| O4 | N3 | C5 | H2 | 1.9° | 180.0° |
| O4 | N3 | C5 | H3 | 118.2° | 60.0° |
| O4 | N3 | C5 | H4 | 121.8° | 60.0° |
| C5 | N3 | O4 | H1 | 177.2° | 0.0° |
| N3 | C5 | H2 | H3 | 120.0° | 120.0° |
| N3 | C5 | H2 | H4 | 120.0° | 120.0° |
| N3 | C5 | H3 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C14 | C13 | C16 | C17 | 5.6° | 0.3° |
| C13 | C14 | C15 | C19 | 1.6° | 0.0° |
| C13 | C14 | C15 | H8 | 178.4° | 179.9° |
| C14 | C13 | C16 | H11 | 174.5° | 179.7° |
| C14 | C13 | C8 | H12 | 157.1° | 5.1° |
| C16 | C13 | C14 | C15 | 0.1° | 0.4° |
| C13 | C16 | C17 | H11 | 180.0° | 179.9° |
| C13 | C16 | C17 | C19 | 9.7° | 0.0° |
| C16 | C13 | C14 | H9 | 179.9° | 179.7° |
| C13 | C16 | C17 | H10 | 170.3° | 180.0° |
| C16 | C13 | C8 | H12 | 24.5° | 175.3° |
| C14 | C15 | C19 | H8 | 180.0° | 179.9° |
| C14 | C15 | C19 | C17 | 2.5° | 0.3° |
| C14 | C15 | C19 | H7 | 177.5° | 180.0° |
| C16 | C17 | C19 | C15 | 8.2° | 0.3° |
| C16 | C17 | C19 | H10 | 180.0° | 180.0° |
| C16 | C17 | C19 | H7 | 171.8° | 180.0° |
| C15 | C19 | C17 | H7 | 180.0° | 179.7° |
| C19 | C15 | C14 | H9 | 178.4° | 180.0° |
| C15 | C19 | C17 | H10 | 171.8° | 179.7° |
| C17 | C19 | C15 | H8 | 177.5° | 179.7° |
| C19 | C17 | C16 | H11 | 170.3° | 179.9° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H7 | C19 | C15 | H8 | 2.6° | 0.1° |
| H7 | C19 | C17 | H10 | 8.2° | 0.0° |
| H8 | C15 | C14 | H9 | 1.6° | 0.0° |
| H10 | C17 | C16 | H11 | 9.7° | 0.0° |
