2IU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | P2 | doub | 1.48Å | 1.46Å | |
| O9 | P2 | sing | 1.61Å | 1.56Å | |
| P2 | O10 | sing | 1.61Å | 1.57Å | |
| P2 | O8 | sing | 1.61Å | 1.60Å | |
| O6 | P1 | doub | 1.48Å | 1.57Å | |
| O3 | P | doub | 1.48Å | 1.57Å | |
| O8 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O7 | sing | 1.61Å | 1.47Å | |
| P1 | O5 | sing | 1.61Å | 1.59Å | |
| C4 | O2 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| P | O5 | sing | 1.61Å | 1.59Å | |
| P | O2 | sing | 1.61Å | 1.56Å | |
| P | O4 | sing | 1.61Å | 1.49Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C3 | C | sing | 1.54Å | 1.52Å | |
| C3 | O1 | sing | 1.44Å | 1.45Å | |
| C | C1 | sing | 1.54Å | 1.53Å | |
| O1 | C2 | sing | 1.44Å | 1.43Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.47Å | 1.50Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O14 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| O14 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.37Å | 1.37Å | |
| N | C8 | sing | 1.34Å | 1.39Å | |
| C15 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.36Å | 1.34Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.45Å | |
| C8 | O13 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.34Å | 1.38Å | |
| C7 | N1 | sing | 1.35Å | 1.39Å | |
| C7 | O12 | doub | 1.22Å | 1.22Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| O10 | H16 | sing | 0.97Å | 0.95Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å | |
| O9 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | P2 | O9 | 113.1° | 109.5° |
| O11 | P2 | O10 | 111.8° | 109.5° |
| O11 | P2 | O8 | 104.7° | 109.5° |
| O9 | P2 | O10 | 110.0° | 109.5° |
| O9 | P2 | O8 | 106.1° | 109.5° |
| P2 | O9 | H19 | 109.5° | 114.0° |
| O10 | P2 | O8 | 110.9° | 109.5° |
| P2 | O10 | H16 | 109.5° | 114.0° |
| P2 | O8 | P1 | 134.3° | 134.0° |
| O6 | P1 | O8 | 110.2° | 109.4° |
| O6 | P1 | O7 | 107.6° | 109.4° |
| O6 | P1 | O5 | 110.6° | 109.5° |
| O3 | P | O5 | 108.2° | 109.5° |
| O3 | P | O2 | 106.0° | 109.5° |
| O3 | P | O4 | 114.8° | 109.5° |
| O8 | P1 | O7 | 114.3° | 109.5° |
| O8 | P1 | O5 | 99.9° | 109.5° |
| O7 | P1 | O5 | 114.2° | 109.5° |
| P1 | O7 | H18 | 109.5° | 114.0° |
| P1 | O5 | P | 136.2° | 134.0° |
| O2 | C4 | C3 | 106.6° | 109.5° |
| C4 | O2 | P | 130.9° | 123.0° |
| O2 | C4 | H12 | 110.2° | 109.5° |
| O2 | C4 | H13 | 110.2° | 109.5° |
| C4 | C3 | C | 115.3° | 110.4° |
| C4 | C3 | O1 | 111.7° | 110.3° |
| C4 | C3 | H11 | 108.6° | 110.4° |
| C3 | C4 | H12 | 110.2° | 109.5° |
| C3 | C4 | H13 | 110.2° | 109.4° |
| O5 | P | O2 | 100.3° | 109.5° |
| O5 | P | O4 | 111.2° | 109.5° |
| O2 | P | O4 | 115.2° | 109.5° |
| P | O4 | H17 | 109.5° | 114.0° |
| O | C | C3 | 109.9° | 110.6° |
| O | C | C1 | 113.6° | 110.5° |
| O | C | H6 | 111.6° | 110.4° |
| C | O | H7 | 109.5° | 114.0° |
| C | C3 | O1 | 103.3° | 104.8° |
| C3 | C | C1 | 100.8° | 104.1° |
| C3 | C | H6 | 110.3° | 110.5° |
| C | C3 | H11 | 108.4° | 110.4° |
| C3 | O1 | C2 | 108.9° | 105.2° |
| O1 | C3 | H11 | 109.4° | 110.4° |
| C | C1 | C2 | 103.4° | 104.1° |
| C1 | C | H6 | 110.1° | 110.5° |
| C | C1 | H8 | 111.0° | 110.5° |
| C | C1 | H9 | 111.0° | 110.6° |
| O1 | C2 | C1 | 106.3° | 104.8° |
| O1 | C2 | N | 108.2° | 110.3° |
| O1 | C2 | H10 | 110.1° | 110.5° |
| C1 | C2 | N | 114.4° | 110.4° |
| C2 | C1 | H8 | 111.0° | 110.5° |
| C2 | C1 | H9 | 111.0° | 110.5° |
| C1 | C2 | H10 | 108.6° | 110.4° |
| C14 | C13 | C12 | 117.9° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.7° |
| C14 | C13 | H2 | 121.1° | 120.1° |
| C13 | C14 | H4 | 119.8° | 119.6° |
| C13 | C12 | O14 | 125.8° | 133.3° |
| C13 | C12 | C11 | 123.1° | 119.2° |
| C12 | C13 | H2 | 121.1° | 120.0° |
| C2 | N | C5 | 120.8° | 119.3° |
| C2 | N | C8 | 117.7° | 119.3° |
| N | C2 | H10 | 109.1° | 110.3° |
| C14 | C15 | C16 | 120.7° | 120.4° |
| C14 | C15 | H3 | 119.7° | 119.8° |
| C15 | C14 | H4 | 119.8° | 119.7° |
| C12 | O14 | C9 | 105.6° | 111.0° |
| O14 | C12 | C11 | 110.7° | 107.5° |
| O14 | C9 | C6 | 117.2° | 125.1° |
| O14 | C9 | C10 | 111.6° | 109.8° |
| C12 | C11 | C16 | 118.0° | 120.1° |
| C12 | C11 | C10 | 105.5° | 105.6° |
| N | C5 | C6 | 123.2° | 119.5° |
| C5 | N | C8 | 121.1° | 121.4° |
| N | C5 | H14 | 118.4° | 120.2° |
| C5 | C6 | C9 | 120.7° | 120.9° |
| C5 | C6 | C7 | 118.1° | 118.3° |
| C6 | C5 | H14 | 118.4° | 120.3° |
| N | C8 | O13 | 122.4° | 119.1° |
| N | C8 | N1 | 115.0° | 121.9° |
| C15 | C16 | C11 | 119.8° | 119.7° |
| C16 | C15 | H3 | 119.6° | 119.8° |
| C15 | C16 | H5 | 120.1° | 120.2° |
| C6 | C9 | C10 | 131.2° | 125.1° |
| C9 | C6 | C7 | 121.1° | 120.8° |
| C9 | C10 | C11 | 106.7° | 106.1° |
| C9 | C10 | H1 | 126.6° | 127.0° |
| C16 | C11 | C10 | 135.4° | 134.3° |
| C11 | C16 | H5 | 120.1° | 120.1° |
| C11 | C10 | H1 | 126.7° | 126.9° |
| C6 | C7 | N1 | 115.1° | 118.6° |
| C6 | C7 | O12 | 123.4° | 120.7° |
| O13 | C8 | N1 | 122.5° | 119.0° |
| C8 | N1 | C7 | 127.4° | 120.3° |
| C8 | N1 | H15 | 116.3° | 119.9° |
| N1 | C7 | O12 | 121.5° | 120.7° |
| C7 | N1 | H15 | 116.3° | 119.8° |
| H8 | C1 | H9 | 109.5° | 110.5° |
| H12 | C4 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | P2 | O9 | O10 | 125.8° | 120.0° |
| O11 | P2 | O9 | O8 | 114.2° | 120.0° |
| O11 | P2 | O10 | O8 | 116.4° | 120.0° |
| O11 | P2 | O8 | P1 | 126.0° | 45.0° |
| O11 | P2 | O10 | H16 | 0.0° | 180.0° |
| O11 | P2 | O9 | H19 | 0.0° | 60.0° |
| O9 | P2 | O10 | O8 | 117.1° | 120.0° |
| O9 | P2 | O8 | P1 | 6.2° | 165.0° |
| O9 | P2 | O10 | H16 | 126.5° | 60.0° |
| O10 | P2 | O8 | P1 | 113.2° | 75.0° |
| O10 | P2 | O9 | H19 | 125.8° | 60.0° |
| P2 | O8 | P1 | O6 | 46.7° | 45.0° |
| P2 | O8 | P1 | O7 | 168.0° | 75.0° |
| P2 | O8 | P1 | O5 | 69.7° | 165.0° |
| O8 | P2 | O10 | H16 | 116.4° | 60.0° |
| O8 | P2 | O9 | H19 | 114.2° | 180.0° |
| O6 | P1 | O8 | O7 | 121.3° | 120.0° |
| O6 | P1 | O8 | O5 | 116.4° | 120.0° |
| O6 | P1 | O7 | O5 | 123.1° | 120.0° |
| O6 | P1 | O5 | P | 3.3° | 40.0° |
| O6 | P1 | O7 | H18 | 0.0° | 179.9° |
| O3 | P | O5 | P1 | 27.6° | 40.0° |
| O3 | P | O2 | C4 | 26.3° | 55.0° |
| O3 | P | O5 | O2 | 110.7° | 120.0° |
| O3 | P | O5 | O4 | 127.0° | 120.0° |
| O3 | P | O2 | O4 | 128.1° | 120.0° |
| O3 | P | O4 | H17 | 0.0° | 180.0° |
| O8 | P1 | O7 | O5 | 114.1° | 120.1° |
| O8 | P1 | O5 | P | 112.9° | 160.0° |
| O8 | P1 | O7 | H18 | 122.7° | 60.0° |
| O7 | P1 | O5 | P | 124.8° | 80.0° |
| P1 | O5 | P | O2 | 83.1° | 160.0° |
| P1 | O5 | P | O4 | 154.6° | 80.0° |
| O5 | P1 | O7 | H18 | 123.2° | 60.1° |
| O2 | C4 | C3 | H12 | 119.5° | 120.0° |
| O2 | C4 | C3 | H13 | 119.6° | 120.0° |
| C4 | O2 | P | O5 | 86.1° | 175.0° |
| C4 | O2 | P | O4 | 154.4° | 65.0° |
| O2 | C4 | C3 | C | 61.1° | 175.0° |
| O2 | C4 | C3 | O1 | 56.3° | 69.6° |
| O2 | C4 | C3 | H11 | 177.0° | 52.7° |
| O2 | C4 | H12 | H13 | 121.3° | 120.0° |
| C3 | C4 | O2 | P | 145.9° | 180.0° |
| C4 | C3 | C | O | 76.4° | 98.5° |
| C4 | C3 | C | O1 | 122.1° | 118.8° |
| C4 | C3 | C | H11 | 121.9° | 122.3° |
| C4 | C3 | O1 | H11 | 120.2° | 122.3° |
| C4 | C3 | C | C1 | 163.5° | 142.8° |
| C4 | C3 | O1 | C2 | 158.4° | 159.4° |
| C4 | C3 | C | H6 | 47.1° | 24.1° |
| C3 | C4 | H12 | H13 | 121.3° | 119.9° |
| O5 | P | O2 | O4 | 119.5° | 120.0° |
| O5 | P | O4 | H17 | 123.2° | 60.0° |
| P | O2 | C4 | H12 | 26.3° | 60.0° |
| P | O2 | C4 | H13 | 94.6° | 60.0° |
| O2 | P | O4 | H17 | 123.6° | 60.0° |
| O | C | C3 | C1 | 120.1° | 118.7° |
| O | C | C3 | H6 | 123.5° | 122.6° |
| O | C | C3 | O1 | 161.5° | 142.7° |
| O | C | C1 | H6 | 126.1° | 122.5° |
| O | C | C1 | C2 | 151.3° | 118.8° |
| O | C | C1 | H8 | 89.6° | 122.6° |
| O | C | C1 | H9 | 32.3° | 0.1° |
| O | C | C3 | H11 | 45.6° | 23.9° |
| C | C3 | O1 | H11 | 115.3° | 118.9° |
| C3 | C | C1 | H6 | 116.5° | 118.7° |
| C | C3 | O1 | C2 | 34.0° | 40.5° |
| C3 | C | C1 | C2 | 33.9° | 0.0° |
| C3 | C | O | H7 | 180.0° | 176.2° |
| C3 | C | C1 | H8 | 152.9° | 118.7° |
| C3 | C | C1 | H9 | 85.2° | 118.6° |
| C | C3 | C4 | H12 | 58.4° | 55.0° |
| C | C3 | C4 | H13 | 179.3° | 64.9° |
| O1 | C3 | C | C1 | 41.4° | 24.0° |
| C3 | O1 | C2 | C1 | 11.8° | 40.5° |
| C3 | O1 | C2 | N | 135.2° | 159.3° |
| O1 | C3 | C | H6 | 75.0° | 94.7° |
| C3 | O1 | C2 | H10 | 105.7° | 78.4° |
| O1 | C3 | C4 | H12 | 175.9° | 170.4° |
| O1 | C3 | C4 | H13 | 63.2° | 50.4° |
| C | C1 | C2 | O1 | 14.8° | 24.0° |
| C | C1 | C2 | H8 | 119.0° | 118.7° |
| C | C1 | C2 | H9 | 119.0° | 118.7° |
| C | C1 | C2 | N | 104.6° | 142.8° |
| C1 | C | O | H7 | 68.0° | 61.5° |
| C | C1 | H8 | H9 | 122.8° | 122.7° |
| C | C1 | C2 | H10 | 133.2° | 95.0° |
| C1 | C | C3 | H11 | 74.6° | 94.8° |
| O1 | C2 | C1 | N | 119.4° | 118.8° |
| O1 | C2 | C1 | H10 | 118.5° | 119.0° |
| O1 | C2 | N | H10 | 119.8° | 122.4° |
| O1 | C2 | N | C5 | 28.6° | 129.3° |
| O1 | C2 | N | C8 | 158.7° | 50.4° |
| O1 | C2 | C1 | H8 | 133.8° | 94.7° |
| O1 | C2 | C1 | H9 | 104.3° | 142.7° |
| C2 | O1 | C3 | H11 | 81.3° | 78.3° |
| C1 | C2 | N | H10 | 121.9° | 122.3° |
| C1 | C2 | N | C5 | 89.7° | 115.3° |
| C1 | C2 | N | C8 | 83.0° | 65.0° |
| C2 | C1 | C | H6 | 82.6° | 118.7° |
| C2 | C1 | H8 | H9 | 122.8° | 122.6° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | O14 | 169.9° | 179.8° |
| C14 | C13 | C12 | C11 | 2.2° | 0.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.1° |
| C13 | C14 | C15 | H3 | 179.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.0° |
| C13 | C12 | O14 | C11 | 173.0° | 179.8° |
| C13 | C12 | O14 | C9 | 171.6° | 179.8° |
| C13 | C12 | C11 | C16 | 2.2° | 0.1° |
| C13 | C12 | C11 | C10 | 172.5° | 180.0° |
| C12 | C13 | C14 | H4 | 179.4° | 180.0° |
| C2 | N | C5 | C8 | 172.4° | 179.7° |
| C2 | N | C5 | C6 | 168.9° | 179.7° |
| C2 | N | C8 | O13 | 8.2° | 0.0° |
| C2 | N | C8 | N1 | 171.1° | 179.7° |
| N | C2 | C1 | H8 | 14.4° | 24.1° |
| N | C2 | C1 | H9 | 136.3° | 98.5° |
| C2 | N | C5 | H14 | 11.1° | 0.3° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.0° |
| C15 | C14 | C13 | H2 | 179.4° | 180.0° |
| C14 | C15 | C16 | H5 | 179.0° | 180.0° |
| C12 | O14 | C9 | C6 | 176.2° | 179.9° |
| C12 | O14 | C9 | C10 | 1.5° | 0.2° |
| O14 | C12 | C11 | C16 | 171.0° | 179.9° |
| O14 | C12 | C11 | C10 | 0.8° | 0.2° |
| O14 | C12 | C13 | H2 | 10.1° | 0.2° |
| C9 | O14 | C12 | C11 | 1.4° | 0.0° |
| O14 | C9 | C6 | C5 | 24.3° | 65.0° |
| O14 | C9 | C6 | C10 | 177.2° | 179.9° |
| O14 | C9 | C10 | C11 | 1.1° | 0.3° |
| O14 | C9 | C6 | C7 | 158.0° | 115.0° |
| O14 | C9 | C10 | H1 | 178.9° | 179.9° |
| C12 | C11 | C16 | C15 | 0.5° | 0.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C16 | C10 | 166.6° | 179.9° |
| C12 | C11 | C10 | H1 | 179.8° | 179.9° |
| C11 | C12 | C13 | H2 | 177.7° | 180.0° |
| C12 | C11 | C16 | H5 | 179.4° | 180.0° |
| N | C5 | C6 | H14 | 180.0° | 179.9° |
| N | C5 | C6 | C9 | 174.3° | 180.0° |
| N | C5 | C6 | C7 | 3.4° | 0.0° |
| C5 | N | C8 | O13 | 179.1° | 179.7° |
| C5 | N | C8 | N1 | 1.6° | 0.0° |
| C5 | N | C2 | H10 | 148.4° | 7.0° |
| C6 | C5 | N | C8 | 3.6° | 0.0° |
| C5 | C6 | C9 | C7 | 177.7° | 180.0° |
| C5 | C6 | C9 | C10 | 158.5° | 115.0° |
| C5 | C6 | C7 | N1 | 1.4° | 0.0° |
| C5 | C6 | C7 | O12 | 177.8° | 180.0° |
| N | C8 | O13 | N1 | 179.3° | 179.7° |
| N | C8 | N1 | C7 | 0.3° | 0.0° |
| C8 | N | C2 | H10 | 38.9° | 172.8° |
| C8 | N | C5 | H14 | 176.4° | 179.9° |
| N | C8 | N1 | H15 | 179.7° | 180.0° |
| C15 | C16 | C11 | H5 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 167.1° | 179.9° |
| C16 | C15 | C14 | H4 | 179.0° | 180.0° |
| C6 | C9 | C10 | C11 | 176.2° | 179.8° |
| C9 | C6 | C7 | N1 | 176.3° | 180.0° |
| C9 | C6 | C7 | O12 | 4.5° | 0.0° |
| C6 | C9 | C10 | H1 | 3.8° | 0.1° |
| C9 | C6 | C5 | H14 | 5.7° | 0.0° |
| C9 | C10 | C11 | C16 | 167.5° | 179.8° |
| C9 | C10 | C11 | H1 | 180.0° | 179.6° |
| C10 | C9 | C6 | C7 | 19.2° | 65.1° |
| C16 | C11 | C10 | H1 | 12.5° | 0.2° |
| C11 | C16 | C15 | H3 | 179.0° | 180.0° |
| C10 | C11 | C16 | H5 | 12.9° | 0.1° |
| C6 | C7 | N1 | C8 | 0.4° | 0.0° |
| C6 | C7 | N1 | O12 | 179.2° | 179.9° |
| C7 | C6 | C5 | H14 | 176.6° | 180.0° |
| C6 | C7 | N1 | H15 | 179.7° | 180.0° |
| O13 | C8 | N1 | C7 | 179.0° | 179.7° |
| O13 | C8 | N1 | H15 | 1.0° | 0.3° |
| C8 | N1 | C7 | H15 | 180.0° | 180.0° |
| C8 | N1 | C7 | O12 | 179.6° | 180.0° |
| O12 | C7 | N1 | H15 | 0.5° | 0.1° |
| H2 | C13 | C14 | H4 | 0.6° | 0.0° |
| H3 | C15 | C14 | H4 | 1.0° | 0.0° |
| H3 | C15 | C16 | H5 | 1.0° | 0.0° |
| H6 | C | O | H7 | 57.3° | 61.1° |
| H6 | C | C1 | H8 | 36.4° | 0.0° |
| H6 | C | C1 | H9 | 158.4° | 122.7° |
| H6 | C | C3 | H11 | 169.1° | 146.5° |
| H8 | C1 | C2 | H10 | 107.7° | 146.4° |
| H9 | C1 | C2 | H10 | 14.2° | 23.7° |
| H11 | C3 | C4 | H12 | 63.4° | 67.3° |
| H11 | C3 | C4 | H13 | 57.5° | 172.7° |
