RMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P | doub | 1.48Å | 1.52Å | |
| O3 | P | sing | 1.61Å | 1.52Å | |
| P | O2 | sing | 1.61Å | 1.52Å | |
| P | O | sing | 1.61Å | 1.61Å | |
| O | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| O14 | C13 | doub | 1.22Å | 1.27Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.47Å | 1.46Å | |
| C13 | O5 | sing | 1.35Å | 1.25Å | |
| C8 | N1 | doub | 1.28Å | 1.26Å | |
| C8 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.32Å | 1.35Å | |
| C4 | C | sing | 1.39Å | 1.48Å | Aromatic |
| C2 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C15 | sing | 1.51Å | 1.53Å | |
| C | O1 | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.50Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.36Å | Aromatic |
| O6 | C15 | doub | 1.21Å | 1.25Å | |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C15 | O7 | sing | 1.34Å | 1.26Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å | |
| O7 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P | O3 | 111.9° | 109.5° |
| O4 | P | O2 | 108.3° | 109.4° |
| O4 | P | O | 108.4° | 109.5° |
| O3 | P | O2 | 112.0° | 109.5° |
| O3 | P | O | 107.6° | 109.5° |
| P | O3 | H17 | 109.5° | 114.0° |
| O2 | P | O | 108.6° | 109.5° |
| P | O2 | H16 | 109.5° | 114.0° |
| P | O | C6 | 120.7° | 123.0° |
| O | C6 | C3 | 107.9° | 109.5° |
| O | C6 | H8 | 109.8° | 109.4° |
| O | C6 | H9 | 109.9° | 109.5° |
| C6 | C3 | C4 | 120.1° | 120.4° |
| C6 | C3 | C2 | 119.3° | 120.4° |
| C3 | C6 | H8 | 109.9° | 109.5° |
| C3 | C6 | H9 | 109.8° | 109.5° |
| O14 | C13 | C10 | 118.4° | 120.0° |
| O14 | C13 | O5 | 123.6° | 120.0° |
| C8 | C9 | C10 | 97.7° | 106.8° |
| C9 | C8 | N1 | 119.1° | 127.7° |
| C9 | C8 | C12 | 112.6° | 104.7° |
| C8 | C9 | H13 | 112.4° | 110.0° |
| C8 | C9 | H14 | 112.3° | 110.0° |
| C9 | C10 | C13 | 119.7° | 124.5° |
| C9 | C10 | C11 | 114.4° | 110.9° |
| C10 | C9 | H13 | 112.3° | 109.8° |
| C10 | C9 | H14 | 112.3° | 110.1° |
| N1 | C5 | C4 | 114.2° | 109.5° |
| C5 | N1 | C8 | 123.2° | 120.0° |
| N1 | C5 | H6 | 108.3° | 109.5° |
| N1 | C5 | H7 | 108.2° | 109.5° |
| C5 | C4 | C3 | 120.5° | 120.8° |
| C5 | C4 | C | 123.9° | 120.8° |
| C4 | C5 | H6 | 108.3° | 109.4° |
| C4 | C5 | H7 | 108.3° | 109.4° |
| C4 | C3 | C2 | 120.5° | 119.2° |
| C3 | C4 | C | 115.6° | 118.4° |
| C3 | C2 | N | 123.0° | 120.9° |
| C3 | C2 | H5 | 118.5° | 119.6° |
| C10 | C13 | O5 | 118.0° | 120.0° |
| C13 | C10 | C11 | 125.9° | 124.6° |
| C13 | O5 | H18 | 109.5° | 117.0° |
| N1 | C8 | C12 | 128.3° | 127.6° |
| C8 | C12 | C11 | 98.1° | 106.7° |
| C8 | C12 | C15 | 118.9° | 110.0° |
| C8 | C12 | H4 | 107.1° | 110.0° |
| C10 | C11 | C12 | 110.0° | 110.9° |
| C10 | C11 | H2 | 125.0° | 124.5° |
| C4 | C | O1 | 121.6° | 120.5° |
| C4 | C | C1 | 118.0° | 119.0° |
| C2 | N | C1 | 122.3° | 121.8° |
| N | C2 | H5 | 118.5° | 119.5° |
| C11 | C12 | C15 | 117.9° | 110.0° |
| C12 | C11 | H2 | 125.0° | 124.5° |
| C11 | C12 | H4 | 106.9° | 110.1° |
| C12 | C15 | O6 | 117.1° | 120.0° |
| C12 | C15 | O7 | 122.5° | 120.0° |
| C15 | C12 | H4 | 106.9° | 110.0° |
| O1 | C | C1 | 120.4° | 120.5° |
| C | O1 | H15 | 109.5° | 114.0° |
| C | C1 | N | 120.6° | 120.7° |
| C | C1 | C7 | 119.7° | 119.6° |
| N | C1 | C7 | 119.7° | 119.6° |
| O6 | C15 | O7 | 120.3° | 120.0° |
| C1 | C7 | H10 | 109.5° | 109.4° |
| C1 | C7 | H11 | 109.5° | 109.4° |
| C1 | C7 | H12 | 109.5° | 109.5° |
| C15 | O7 | H19 | 109.5° | 117.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P | O3 | O2 | 121.8° | 119.9° |
| O4 | P | O3 | O | 119.0° | 120.0° |
| O4 | P | O2 | O | 117.5° | 120.0° |
| O4 | P | O | C6 | 173.3° | 55.0° |
| O4 | P | O2 | H16 | 0.0° | 60.0° |
| O4 | P | O3 | H17 | 0.0° | 180.0° |
| O3 | P | O2 | O | 118.6° | 120.0° |
| O3 | P | O | C6 | 52.1° | 65.0° |
| O3 | P | O2 | H16 | 123.8° | 60.0° |
| O2 | P | O | C6 | 69.3° | 175.0° |
| O2 | P | O3 | H17 | 121.8° | 60.0° |
| P | O | C6 | C3 | 151.1° | 180.0° |
| P | O | C6 | H8 | 31.3° | 59.9° |
| P | O | C6 | H9 | 89.2° | 60.0° |
| O | P | O2 | H16 | 117.5° | 180.0° |
| O | P | O3 | H17 | 119.0° | 60.0° |
| O | C6 | C3 | H8 | 119.7° | 120.0° |
| O | C6 | C3 | H9 | 119.7° | 120.0° |
| O | C6 | C3 | C4 | 67.5° | 180.0° |
| O | C6 | C3 | C2 | 112.0° | 0.0° |
| O | C6 | H8 | H9 | 120.7° | 119.9° |
| C6 | C3 | C4 | C5 | 0.9° | 0.1° |
| C6 | C3 | C4 | C2 | 179.5° | 180.0° |
| C6 | C3 | C4 | C | 179.8° | 180.0° |
| C6 | C3 | C2 | N | 179.2° | 180.0° |
| C6 | C3 | C2 | H5 | 0.8° | 0.0° |
| C3 | C6 | H8 | H9 | 120.7° | 120.0° |
| O14 | C13 | C10 | C9 | 4.0° | 179.7° |
| O14 | C13 | C10 | O5 | 179.4° | 180.0° |
| O14 | C13 | C10 | C11 | 174.7° | 0.0° |
| O14 | C13 | O5 | H18 | 0.0° | 0.0° |
| C8 | C9 | C10 | H13 | 118.1° | 119.3° |
| C8 | C9 | C10 | H14 | 118.0° | 119.4° |
| C9 | C8 | N1 | C5 | 1.0° | 0.4° |
| C8 | C9 | C10 | C13 | 168.8° | 179.8° |
| C9 | C8 | N1 | C12 | 177.6° | 179.7° |
| C8 | C9 | C10 | C11 | 10.1° | 0.4° |
| C9 | C8 | C12 | C11 | 27.5° | 0.3° |
| C9 | C8 | C12 | C15 | 155.7° | 119.6° |
| C9 | C8 | C12 | H4 | 83.1° | 119.1° |
| C8 | C9 | H13 | H14 | 125.5° | 121.4° |
| C9 | C10 | C13 | C11 | 178.7° | 179.7° |
| C9 | C10 | C13 | O5 | 176.6° | 0.3° |
| C10 | C9 | C8 | N1 | 154.1° | 179.9° |
| C10 | C9 | C8 | C12 | 23.9° | 0.4° |
| C9 | C10 | C11 | C12 | 6.6° | 0.3° |
| C9 | C10 | C11 | H2 | 173.4° | 179.7° |
| C10 | C9 | H13 | H14 | 125.5° | 121.4° |
| N1 | C5 | C4 | H6 | 120.7° | 120.0° |
| N1 | C5 | C4 | H7 | 120.7° | 120.0° |
| N1 | C5 | C4 | C3 | 158.7° | 90.0° |
| C5 | N1 | C8 | C12 | 178.6° | 180.0° |
| N1 | C5 | C4 | C | 22.0° | 90.0° |
| N1 | C5 | H6 | H7 | 117.8° | 120.1° |
| C5 | C4 | C3 | C | 179.3° | 179.9° |
| C5 | C4 | C3 | C2 | 178.6° | 180.0° |
| C4 | C5 | N1 | C8 | 135.9° | 115.0° |
| C5 | C4 | C | O1 | 0.4° | 0.1° |
| C5 | C4 | C | C1 | 179.0° | 179.9° |
| C4 | C5 | H6 | H7 | 117.9° | 119.9° |
| C4 | C3 | C2 | N | 1.3° | 0.0° |
| C3 | C4 | C | O1 | 179.7° | 180.0° |
| C3 | C4 | C | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H5 | 178.7° | 180.0° |
| C3 | C4 | C5 | H6 | 38.0° | 150.0° |
| C3 | C4 | C5 | H7 | 80.6° | 30.1° |
| C4 | C3 | C6 | H8 | 52.2° | 60.0° |
| C4 | C3 | C6 | H9 | 172.7° | 60.0° |
| C2 | C3 | C4 | C | 0.7° | 0.0° |
| C3 | C2 | N | H5 | 180.0° | 180.0° |
| C3 | C2 | N | C1 | 1.4° | 0.0° |
| C2 | C3 | C6 | H8 | 128.3° | 120.0° |
| C2 | C3 | C6 | H9 | 7.8° | 120.1° |
| C13 | C10 | C11 | C12 | 174.6° | 180.0° |
| C13 | C10 | C11 | H2 | 5.4° | 0.1° |
| C13 | C10 | C9 | H13 | 73.2° | 60.6° |
| C13 | C10 | C9 | H14 | 50.7° | 60.7° |
| C10 | C13 | O5 | H18 | 179.3° | 180.0° |
| O5 | C13 | C10 | C11 | 4.7° | 180.0° |
| N1 | C8 | C12 | C11 | 150.2° | 180.0° |
| N1 | C8 | C12 | C15 | 22.0° | 60.7° |
| N1 | C8 | C12 | H4 | 99.2° | 60.6° |
| C8 | N1 | C5 | H6 | 15.2° | 5.0° |
| C8 | N1 | C5 | H7 | 103.4° | 125.0° |
| N1 | C8 | C9 | H13 | 87.9° | 60.7° |
| N1 | C8 | C9 | H14 | 36.0° | 60.6° |
| C8 | C12 | C11 | C10 | 19.9° | 0.0° |
| C8 | C12 | C11 | C15 | 128.9° | 119.3° |
| C8 | C12 | C11 | H4 | 110.7° | 119.3° |
| C8 | C12 | C15 | H4 | 121.3° | 121.3° |
| C8 | C12 | C15 | O6 | 52.7° | 1.2° |
| C8 | C12 | C15 | O7 | 129.2° | 178.8° |
| C8 | C12 | C11 | H2 | 160.1° | 180.0° |
| C12 | C8 | C9 | H13 | 94.1° | 119.5° |
| C12 | C8 | C9 | H14 | 141.9° | 119.1° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | C15 | 148.8° | 119.3° |
| C10 | C11 | C12 | H4 | 90.9° | 119.3° |
| C11 | C10 | C9 | H13 | 108.0° | 119.7° |
| C11 | C10 | C9 | H14 | 128.1° | 119.0° |
| C4 | C | O1 | C1 | 179.4° | 180.0° |
| C4 | C | C1 | N | 0.4° | 0.0° |
| C4 | C | C1 | C7 | 179.7° | 180.0° |
| C | C4 | C5 | H6 | 142.7° | 30.1° |
| C | C4 | C5 | H7 | 98.6° | 150.0° |
| C4 | C | O1 | H15 | 180.0° | 89.9° |
| C2 | N | C1 | C | 0.9° | 0.1° |
| C2 | N | C1 | C7 | 179.1° | 180.0° |
| C11 | C12 | C15 | H4 | 120.4° | 121.4° |
| C11 | C12 | C15 | O6 | 171.1° | 118.5° |
| C11 | C12 | C15 | O7 | 10.8° | 61.5° |
| C12 | C15 | O6 | O7 | 178.1° | 180.0° |
| C15 | C12 | C11 | H2 | 31.2° | 60.7° |
| C12 | C15 | O7 | H19 | 178.0° | 180.0° |
| O1 | C | C1 | N | 179.8° | 180.0° |
| O1 | C | C1 | C7 | 0.2° | 0.0° |
| C | C1 | N | C7 | 180.0° | 180.0° |
| C | C1 | C7 | H10 | 180.0° | 90.0° |
| C | C1 | C7 | H11 | 60.0° | 30.0° |
| C | C1 | C7 | H12 | 59.9° | 150.0° |
| C1 | C | O1 | H15 | 0.6° | 90.1° |
| C1 | N | C2 | H5 | 178.6° | 180.0° |
| N | C1 | C7 | H10 | 0.0° | 90.0° |
| N | C1 | C7 | H11 | 120.0° | 150.1° |
| N | C1 | C7 | H12 | 120.0° | 30.0° |
| O6 | C15 | C12 | H4 | 68.6° | 120.1° |
| O6 | C15 | O7 | H19 | 0.0° | 0.0° |
| C1 | C7 | H10 | H11 | 120.0° | 119.9° |
| C1 | C7 | H10 | H12 | 120.0° | 120.0° |
| C1 | C7 | H11 | H12 | 120.0° | 120.0° |
| O7 | C15 | C12 | H4 | 109.5° | 59.9° |
| H2 | C11 | C12 | H4 | 89.1° | 60.6° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
