91R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | P2 | doub | 1.48Å | 1.49Å | |
| O14 | P2 | sing | 1.61Å | 1.51Å | |
| P2 | O13 | sing | 1.61Å | 1.53Å | |
| P2 | O11 | sing | 1.61Å | 1.60Å | |
| O9 | P1 | doub | 1.48Å | 1.46Å | |
| O6 | P | doub | 1.48Å | 1.50Å | |
| O11 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O10 | sing | 1.61Å | 1.49Å | |
| P1 | O8 | sing | 1.61Å | 1.59Å | |
| C13 | O5 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| P | O8 | sing | 1.61Å | 1.59Å | |
| P | O5 | sing | 1.61Å | 1.57Å | |
| P | O7 | sing | 1.61Å | 1.53Å | |
| O4 | C11 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C12 | O15 | sing | 1.44Å | 1.44Å | |
| C11 | C10 | sing | 1.55Å | 1.52Å | |
| O15 | C9 | sing | 1.45Å | 1.42Å | |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C8 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| N1 | C | sing | 1.36Å | 1.38Å | Aromatic |
| O3 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.42Å | 1.42Å | Aromatic |
| O | N | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | trip | 1.17Å | 1.20Å | |
| C6 | O2 | sing | 1.43Å | 1.44Å | |
| C | N | sing | 1.48Å | 1.42Å | |
| C | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| N | O1 | sing | 1.22Å | 1.23Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| O10 | H24 | sing | 0.97Å | 0.95Å | |
| O13 | H19 | sing | 0.97Å | 0.95Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| O7 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | P2 | O14 | 114.1° | 109.5° |
| O12 | P2 | O13 | 111.9° | 109.5° |
| O12 | P2 | O11 | 110.2° | 109.5° |
| O14 | P2 | O13 | 105.0° | 109.5° |
| O14 | P2 | O11 | 107.5° | 109.4° |
| P2 | O14 | H20 | 109.5° | 114.0° |
| O13 | P2 | O11 | 107.9° | 109.4° |
| P2 | O13 | H19 | 109.5° | 114.0° |
| P2 | O11 | P1 | 134.3° | 134.0° |
| O9 | P1 | O11 | 114.2° | 109.5° |
| O9 | P1 | O10 | 113.9° | 109.4° |
| O9 | P1 | O8 | 111.7° | 109.5° |
| O6 | P | O8 | 112.3° | 109.5° |
| O6 | P | O5 | 110.1° | 109.4° |
| O6 | P | O7 | 113.1° | 109.5° |
| O11 | P1 | O10 | 106.8° | 109.5° |
| O11 | P1 | O8 | 102.4° | 109.5° |
| O10 | P1 | O8 | 106.9° | 109.4° |
| P1 | O10 | H24 | 109.5° | 114.0° |
| P1 | O8 | P | 129.6° | 134.0° |
| O5 | C13 | C12 | 107.3° | 109.5° |
| C13 | O5 | P | 121.5° | 123.1° |
| O5 | C13 | H15 | 110.0° | 109.5° |
| O5 | C13 | H16 | 110.0° | 109.5° |
| C13 | C12 | C11 | 115.5° | 110.3° |
| C13 | C12 | O15 | 110.4° | 110.4° |
| C13 | C12 | H3 | 108.6° | 110.4° |
| C12 | C13 | H15 | 110.0° | 109.5° |
| C12 | C13 | H16 | 110.0° | 109.5° |
| O8 | P | O5 | 104.7° | 109.5° |
| O8 | P | O7 | 107.8° | 109.5° |
| O5 | P | O7 | 108.4° | 109.5° |
| P | O7 | H17 | 109.5° | 114.0° |
| O4 | C11 | C12 | 109.9° | 110.6° |
| O4 | C11 | C10 | 112.4° | 110.5° |
| O4 | C11 | H2 | 111.8° | 110.5° |
| C11 | O4 | H14 | 109.5° | 114.0° |
| C11 | C12 | O15 | 104.2° | 104.8° |
| C12 | C11 | C10 | 101.3° | 104.1° |
| C12 | C11 | H2 | 110.5° | 110.5° |
| C11 | C12 | H3 | 108.5° | 110.3° |
| C12 | O15 | C9 | 109.3° | 105.3° |
| O15 | C12 | H3 | 109.5° | 110.4° |
| C11 | C10 | C9 | 103.2° | 104.1° |
| C11 | C10 | H12 | 111.0° | 110.5° |
| C11 | C10 | H13 | 111.0° | 110.6° |
| C10 | C11 | H2 | 110.5° | 110.5° |
| O15 | C9 | C10 | 107.1° | 104.8° |
| O15 | C9 | N1 | 108.3° | 110.3° |
| O15 | C9 | H1 | 110.3° | 110.4° |
| C10 | C9 | N1 | 112.6° | 110.4° |
| C9 | C10 | H12 | 111.0° | 110.5° |
| C9 | C10 | H13 | 111.0° | 110.5° |
| C10 | C9 | H1 | 108.9° | 110.4° |
| C9 | N1 | C8 | 125.3° | 125.5° |
| C9 | N1 | C | 127.1° | 125.4° |
| N1 | C9 | H1 | 109.6° | 110.4° |
| N1 | C8 | C2 | 110.3° | 108.1° |
| C8 | N1 | C | 107.5° | 109.1° |
| N1 | C8 | H11 | 124.9° | 126.0° |
| C8 | C2 | C3 | 124.7° | 126.5° |
| C8 | C2 | C1 | 106.8° | 107.0° |
| C2 | C8 | H11 | 124.8° | 126.0° |
| N1 | C | N | 125.1° | 125.7° |
| N1 | C | C1 | 107.8° | 108.6° |
| O3 | C7 | C6 | 111.9° | 109.5° |
| O3 | C7 | H8 | 108.8° | 109.5° |
| O3 | C7 | H9 | 108.9° | 109.5° |
| C7 | O3 | H10 | 109.5° | 114.0° |
| C7 | C6 | C5 | 110.4° | 109.5° |
| C7 | C6 | O2 | 109.8° | 109.5° |
| C7 | C6 | H | 109.1° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C6 | C7 | H9 | 108.8° | 109.4° |
| C3 | C2 | C1 | 128.5° | 126.5° |
| C2 | C3 | C4 | 175.5° | 180.0° |
| C2 | C1 | C | 107.7° | 107.3° |
| C2 | C1 | H4 | 126.2° | 126.4° |
| O | N | C | 117.8° | 120.0° |
| O | N | O1 | 123.6° | 120.0° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C5 | C6 | O2 | 108.6° | 109.4° |
| C6 | C5 | H5 | 108.4° | 109.4° |
| C6 | C5 | H6 | 108.4° | 109.5° |
| C5 | C6 | H | 108.8° | 109.5° |
| C5 | C4 | C3 | 171.4° | 180.0° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C4 | C5 | H6 | 108.4° | 109.5° |
| O2 | C6 | H | 110.1° | 109.5° |
| C6 | O2 | H7 | 109.5° | 114.0° |
| N | C | C1 | 127.1° | 125.7° |
| C | N | O1 | 118.6° | 120.0° |
| C | C1 | H4 | 126.1° | 126.3° |
| H12 | C10 | H13 | 109.5° | 110.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | P2 | O14 | O13 | 122.9° | 120.0° |
| O12 | P2 | O14 | O11 | 122.5° | 120.1° |
| O12 | P2 | O13 | O11 | 121.3° | 120.1° |
| O12 | P2 | O11 | P1 | 116.7° | 45.0° |
| O12 | P2 | O13 | H19 | 0.0° | 60.0° |
| O12 | P2 | O14 | H20 | 0.0° | 180.0° |
| O14 | P2 | O13 | O11 | 114.4° | 119.9° |
| O14 | P2 | O11 | P1 | 8.2° | 75.0° |
| O14 | P2 | O13 | H19 | 124.3° | 60.0° |
| O13 | P2 | O11 | P1 | 120.9° | 165.0° |
| O13 | P2 | O14 | H20 | 122.9° | 60.0° |
| P2 | O11 | P1 | O9 | 29.7° | 45.0° |
| P2 | O11 | P1 | O10 | 156.6° | 75.0° |
| P2 | O11 | P1 | O8 | 91.2° | 165.1° |
| O11 | P2 | O13 | H19 | 121.3° | 179.9° |
| O11 | P2 | O14 | H20 | 122.5° | 60.0° |
| O9 | P1 | O11 | O10 | 126.9° | 120.0° |
| O9 | P1 | O11 | O8 | 120.9° | 120.1° |
| O9 | P1 | O10 | O8 | 123.9° | 120.0° |
| O9 | P1 | O8 | P | 21.2° | 39.9° |
| O9 | P1 | O10 | H24 | 0.0° | 180.0° |
| O6 | P | O8 | P1 | 19.8° | 40.1° |
| O6 | P | O5 | C13 | 48.3° | 55.0° |
| O6 | P | O8 | O5 | 119.5° | 120.0° |
| O6 | P | O8 | O7 | 125.2° | 120.0° |
| O6 | P | O5 | O7 | 124.2° | 120.0° |
| O6 | P | O7 | H17 | 0.0° | 179.9° |
| O11 | P1 | O10 | O8 | 109.0° | 120.0° |
| O11 | P1 | O8 | P | 101.5° | 160.0° |
| O11 | P1 | O10 | H24 | 127.0° | 60.0° |
| O10 | P1 | O8 | P | 146.4° | 80.0° |
| P1 | O8 | P | O5 | 99.7° | 160.0° |
| P1 | O8 | P | O7 | 145.0° | 80.0° |
| O8 | P1 | O10 | H24 | 123.9° | 60.0° |
| O5 | C13 | C12 | H15 | 119.7° | 120.1° |
| O5 | C13 | C12 | H16 | 119.6° | 120.0° |
| C13 | O5 | P | O8 | 72.6° | 175.0° |
| C13 | O5 | P | O7 | 172.5° | 65.0° |
| O5 | C13 | C12 | C11 | 65.6° | 175.0° |
| O5 | C13 | C12 | O15 | 52.2° | 69.6° |
| O5 | C13 | C12 | H3 | 172.3° | 52.8° |
| O5 | C13 | H15 | H16 | 121.0° | 119.9° |
| C12 | C13 | O5 | P | 126.6° | 180.0° |
| C13 | C12 | C11 | O4 | 81.4° | 98.5° |
| C13 | C12 | C11 | O15 | 121.3° | 118.8° |
| C13 | C12 | C11 | H3 | 122.1° | 122.3° |
| C13 | C12 | O15 | H3 | 119.5° | 122.4° |
| C13 | C12 | C11 | C10 | 159.6° | 142.9° |
| C13 | C12 | O15 | C9 | 153.0° | 159.3° |
| C13 | C12 | C11 | H2 | 42.4° | 24.2° |
| C12 | C13 | H15 | H16 | 121.1° | 120.0° |
| O8 | P | O5 | O7 | 114.8° | 120.0° |
| O8 | P | O7 | H17 | 124.8° | 60.0° |
| P | O5 | C13 | H15 | 7.0° | 59.9° |
| P | O5 | C13 | H16 | 113.7° | 60.0° |
| O5 | P | O7 | H17 | 122.4° | 60.0° |
| O4 | C11 | C12 | C10 | 119.0° | 118.7° |
| O4 | C11 | C12 | H2 | 123.9° | 122.7° |
| O4 | C11 | C12 | O15 | 157.3° | 142.7° |
| O4 | C11 | C10 | H2 | 125.7° | 122.6° |
| O4 | C11 | C10 | C9 | 150.9° | 118.8° |
| O4 | C11 | C10 | H12 | 90.1° | 122.6° |
| O4 | C11 | C10 | H13 | 31.9° | 0.1° |
| O4 | C11 | C12 | H3 | 40.7° | 23.8° |
| C11 | C12 | O15 | H3 | 115.8° | 118.8° |
| C12 | C11 | C10 | H2 | 117.1° | 118.7° |
| C11 | C12 | O15 | C9 | 28.4° | 40.5° |
| C12 | C11 | C10 | C9 | 33.7° | 0.0° |
| C12 | C11 | C10 | H12 | 152.7° | 118.6° |
| C12 | C11 | C10 | H13 | 85.3° | 118.7° |
| C11 | C12 | C13 | H15 | 54.0° | 55.0° |
| C11 | C12 | C13 | H16 | 174.8° | 65.0° |
| C12 | C11 | O4 | H14 | 180.0° | 176.1° |
| O15 | C12 | C11 | C10 | 38.3° | 24.0° |
| C12 | O15 | C9 | C10 | 6.4° | 40.5° |
| C12 | O15 | C9 | N1 | 128.1° | 159.3° |
| O15 | C12 | C11 | H2 | 78.9° | 94.7° |
| O15 | C12 | C13 | H15 | 171.9° | 170.4° |
| O15 | C12 | C13 | H16 | 67.4° | 50.4° |
| C12 | O15 | C9 | H1 | 112.0° | 78.4° |
| C11 | C10 | C9 | O15 | 18.0° | 24.0° |
| C11 | C10 | C9 | H12 | 119.0° | 118.6° |
| C11 | C10 | C9 | H13 | 119.0° | 118.8° |
| C11 | C10 | C9 | N1 | 100.9° | 142.7° |
| C11 | C10 | H12 | H13 | 122.9° | 122.8° |
| C10 | C11 | C12 | H3 | 78.3° | 94.8° |
| C11 | C10 | C9 | H1 | 137.3° | 94.9° |
| C10 | C11 | O4 | H14 | 68.0° | 61.5° |
| O15 | C9 | C10 | N1 | 118.9° | 118.8° |
| O15 | C9 | C10 | H1 | 119.3° | 118.9° |
| O15 | C9 | N1 | H1 | 120.4° | 122.3° |
| O15 | C9 | N1 | C8 | 29.1° | 20.4° |
| O15 | C9 | N1 | C | 156.5° | 160.1° |
| O15 | C9 | C10 | H12 | 137.0° | 94.6° |
| O15 | C9 | C10 | H13 | 101.0° | 142.7° |
| C9 | O15 | C12 | H3 | 87.4° | 78.3° |
| C10 | C9 | N1 | H1 | 121.4° | 122.3° |
| C10 | C9 | N1 | C8 | 89.1° | 95.0° |
| C10 | C9 | N1 | C | 85.3° | 84.5° |
| C9 | C10 | H12 | H13 | 122.9° | 122.6° |
| C9 | C10 | C11 | H2 | 83.4° | 118.7° |
| C9 | N1 | C8 | C | 175.3° | 179.6° |
| C9 | N1 | C8 | C2 | 174.6° | 180.0° |
| C9 | N1 | C | N | 4.1° | 0.3° |
| C9 | N1 | C | C1 | 174.5° | 180.0° |
| N1 | C9 | C10 | H12 | 18.1° | 24.2° |
| N1 | C9 | C10 | H13 | 140.1° | 98.5° |
| C9 | N1 | C8 | H11 | 5.3° | 0.4° |
| N1 | C8 | C2 | H11 | 180.0° | 179.6° |
| N1 | C8 | C2 | C3 | 179.6° | 179.8° |
| N1 | C8 | C2 | C1 | 0.3° | 0.3° |
| C8 | N1 | C | N | 179.3° | 179.9° |
| C8 | N1 | C | C1 | 0.7° | 0.4° |
| C8 | N1 | C9 | H1 | 149.5° | 142.7° |
| C2 | C8 | N1 | C | 0.7° | 0.4° |
| C8 | C2 | C3 | C1 | 180.0° | 179.9° |
| C8 | C2 | C3 | C4 | 22.3° | 41.1° |
| C8 | C2 | C1 | C | 0.1° | 0.0° |
| C8 | C2 | C1 | H4 | 179.9° | 180.0° |
| N1 | C | C1 | C2 | 0.5° | 0.2° |
| N1 | C | N | O | 2.8° | 0.0° |
| N1 | C | N | C1 | 178.3° | 179.7° |
| N1 | C | N | O1 | 175.9° | 179.7° |
| N1 | C | C1 | H4 | 179.5° | 179.8° |
| C | N1 | C8 | H11 | 179.4° | 180.0° |
| C | N1 | C9 | H1 | 36.1° | 37.8° |
| O3 | C7 | C6 | H8 | 120.3° | 120.0° |
| O3 | C7 | C6 | H9 | 120.4° | 120.0° |
| O3 | C7 | C6 | C5 | 177.0° | 175.0° |
| O3 | C7 | C6 | O2 | 63.3° | 65.0° |
| O3 | C7 | C6 | H | 57.5° | 55.0° |
| O3 | C7 | H8 | H9 | 118.9° | 120.1° |
| C7 | C6 | C5 | O2 | 120.5° | 120.0° |
| C7 | C6 | C5 | H | 119.6° | 120.0° |
| C7 | C6 | C5 | C4 | 161.0° | 175.0° |
| C7 | C6 | O2 | H | 120.1° | 120.0° |
| C7 | C6 | C5 | H5 | 78.4° | 55.0° |
| C7 | C6 | C5 | H6 | 40.3° | 65.0° |
| C6 | C7 | H8 | H9 | 118.9° | 119.9° |
| C7 | C6 | O2 | H7 | 180.0° | 59.9° |
| C6 | C7 | O3 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 27.0° | 144.9° |
| C3 | C2 | C1 | C | 179.9° | 180.0° |
| C3 | C2 | C1 | H4 | 0.1° | 0.0° |
| C3 | C2 | C8 | H11 | 0.3° | 0.2° |
| C1 | C2 | C3 | C4 | 157.7° | 139.0° |
| C2 | C1 | C | N | 179.1° | 179.9° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C1 | C2 | C8 | H11 | 179.7° | 179.9° |
| O | N | C | O1 | 178.7° | 179.7° |
| O | N | C | C1 | 175.6° | 179.6° |
| C6 | C5 | C4 | H5 | 120.6° | 119.9° |
| C6 | C5 | C4 | H6 | 120.6° | 120.0° |
| C6 | C5 | C4 | C3 | 135.2° | 174.0° |
| C5 | C6 | O2 | H | 119.1° | 120.0° |
| C6 | C5 | H5 | H6 | 118.0° | 120.0° |
| C5 | C6 | C7 | H8 | 62.7° | 55.0° |
| C5 | C6 | C7 | H9 | 56.6° | 65.0° |
| C5 | C6 | O2 | H7 | 59.2° | 60.1° |
| C4 | C5 | C6 | O2 | 78.6° | 65.0° |
| C4 | C5 | H5 | H6 | 118.1° | 120.1° |
| C4 | C5 | C6 | H | 41.3° | 55.0° |
| C3 | C4 | C5 | H5 | 104.2° | 54.0° |
| C3 | C4 | C5 | H6 | 14.6° | 66.0° |
| O2 | C6 | C5 | H5 | 42.1° | 175.0° |
| O2 | C6 | C5 | H6 | 160.8° | 55.0° |
| O2 | C6 | C7 | H8 | 57.1° | 174.9° |
| O2 | C6 | C7 | H9 | 176.3° | 55.0° |
| N | C | C1 | H4 | 0.9° | 0.1° |
| C1 | C | N | O1 | 5.7° | 0.0° |
| H12 | C10 | C11 | H2 | 35.6° | 0.1° |
| H12 | C10 | C9 | H1 | 103.7° | 146.5° |
| H13 | C10 | C11 | H2 | 157.6° | 122.7° |
| H13 | C10 | C9 | H1 | 18.3° | 23.8° |
| H2 | C11 | C12 | H3 | 164.5° | 146.5° |
| H2 | C11 | O4 | H14 | 57.0° | 61.1° |
| H3 | C12 | C13 | H15 | 68.0° | 67.3° |
| H3 | C12 | C13 | H16 | 52.7° | 172.8° |
| H5 | C5 | C6 | H | 162.0° | 65.0° |
| H6 | C5 | C6 | H | 79.3° | 175.0° |
| H | C6 | C7 | H8 | 177.8° | 65.0° |
| H | C6 | C7 | H9 | 62.9° | 175.1° |
| H | C6 | O2 | H7 | 59.9° | 180.0° |
| H8 | C7 | O3 | H10 | 59.6° | 60.0° |
| H9 | C7 | O3 | H10 | 59.7° | 60.0° |
