1IA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | P16 | doub | 1.48Å | 1.52Å | |
| C15 | P16 | sing | 1.82Å | 1.82Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| P16 | O18 | sing | 1.61Å | 1.53Å | |
| P16 | O19 | sing | 1.61Å | 1.51Å | |
| C14 | N13 | sing | 1.47Å | 1.57Å | |
| C14 | C20 | sing | 1.51Å | 1.56Å | |
| N13 | C12 | sing | 1.47Å | 1.46Å | |
| C20 | O21 | doub | 1.21Å | 1.27Å | |
| C20 | O22 | sing | 1.34Å | 1.25Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C11 | N10 | sing | 1.46Å | 1.48Å | |
| N05 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| N10 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.41Å | 1.44Å | Aromatic |
| N03 | C02 | doub | 1.33Å | 1.36Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.35Å | Aromatic |
| C07 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.40Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.38Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| N01 | H11 | sing | 0.97Å | 1.00Å | |
| N13 | H12 | sing | 1.01Å | 1.00Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å | |
| O22 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | P16 | C15 | 105.6° | 109.5° |
| O17 | P16 | O18 | 112.1° | 109.4° |
| O17 | P16 | O19 | 116.8° | 109.5° |
| P16 | C15 | C14 | 115.2° | 109.5° |
| C15 | P16 | O18 | 103.6° | 109.5° |
| C15 | P16 | O19 | 104.8° | 109.5° |
| P16 | C15 | H8 | 108.0° | 109.5° |
| P16 | C15 | H9 | 108.0° | 109.5° |
| C15 | C14 | N13 | 110.5° | 109.5° |
| C15 | C14 | C20 | 118.8° | 109.5° |
| C15 | C14 | H7 | 108.9° | 109.5° |
| C14 | C15 | H8 | 108.0° | 109.5° |
| C14 | C15 | H9 | 108.0° | 109.4° |
| O18 | P16 | O19 | 112.5° | 109.5° |
| P16 | O18 | H14 | 109.5° | 114.0° |
| P16 | O19 | H15 | 109.5° | 114.0° |
| N13 | C14 | C20 | 101.8° | 109.5° |
| C14 | N13 | C12 | 121.6° | 111.0° |
| N13 | C14 | H7 | 108.0° | 109.5° |
| C14 | N13 | H12 | 106.4° | 111.0° |
| C14 | C20 | O21 | 119.6° | 120.0° |
| C14 | C20 | O22 | 118.2° | 120.0° |
| C20 | C14 | H7 | 108.2° | 109.5° |
| N13 | C12 | C11 | 114.1° | 109.5° |
| N13 | C12 | H5 | 108.3° | 109.5° |
| N13 | C12 | H6 | 108.3° | 109.5° |
| C12 | N13 | H12 | 106.3° | 111.0° |
| O21 | C20 | O22 | 122.2° | 120.0° |
| C20 | O22 | H16 | 109.5° | 117.0° |
| C12 | C11 | N10 | 114.0° | 109.5° |
| C12 | C11 | H3 | 108.3° | 109.5° |
| C12 | C11 | H4 | 108.3° | 109.4° |
| C11 | C12 | H5 | 108.3° | 109.4° |
| C11 | C12 | H6 | 108.3° | 109.5° |
| C11 | N10 | C06 | 127.8° | 126.2° |
| C11 | N10 | C09 | 126.9° | 126.3° |
| N10 | C11 | H3 | 108.3° | 109.5° |
| N10 | C11 | H4 | 108.3° | 109.4° |
| C04 | N05 | C06 | 111.9° | 120.6° |
| N05 | C04 | N03 | 130.1° | 122.5° |
| N05 | C04 | H1 | 114.9° | 118.8° |
| N05 | C06 | N10 | 129.4° | 134.9° |
| N05 | C06 | C07 | 124.2° | 119.1° |
| C04 | N03 | C02 | 116.6° | 121.2° |
| N03 | C04 | H1 | 115.0° | 118.7° |
| C06 | N10 | C09 | 105.3° | 107.4° |
| N10 | C06 | C07 | 106.4° | 106.0° |
| N10 | C09 | N08 | 113.9° | 110.0° |
| N10 | C09 | H2 | 123.1° | 125.0° |
| C06 | C07 | C02 | 117.1° | 118.1° |
| C06 | C07 | N08 | 110.5° | 107.1° |
| N03 | C02 | C07 | 120.1° | 118.5° |
| N03 | C02 | N01 | 118.4° | 120.7° |
| C09 | N08 | C07 | 103.9° | 109.5° |
| N08 | C09 | H2 | 123.0° | 125.0° |
| C02 | C07 | N08 | 132.4° | 134.7° |
| C07 | C02 | N01 | 121.5° | 120.8° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C02 | N01 | H11 | 109.5° | 120.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | N01 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | P16 | C15 | O18 | 118.0° | 120.0° |
| O17 | P16 | C15 | O19 | 123.9° | 120.0° |
| O17 | P16 | C15 | C14 | 150.6° | 55.1° |
| O17 | P16 | O18 | O19 | 134.0° | 120.0° |
| O17 | P16 | C15 | H8 | 29.7° | 65.0° |
| O17 | P16 | C15 | H9 | 88.6° | 175.0° |
| O17 | P16 | O18 | H14 | 0.0° | 60.0° |
| O17 | P16 | O19 | H15 | 0.0° | 180.0° |
| P16 | C15 | C14 | H8 | 120.8° | 120.0° |
| P16 | C15 | C14 | H9 | 120.8° | 120.0° |
| C15 | P16 | O18 | O19 | 112.6° | 120.0° |
| P16 | C15 | C14 | N13 | 52.0° | 65.0° |
| P16 | C15 | C14 | C20 | 65.1° | 175.0° |
| P16 | C15 | C14 | H7 | 170.5° | 55.0° |
| P16 | C15 | H8 | H9 | 117.4° | 120.0° |
| C15 | P16 | O18 | H14 | 113.4° | 180.0° |
| C15 | P16 | O19 | H15 | 116.4° | 60.0° |
| C14 | C15 | P16 | O18 | 91.4° | 175.0° |
| C14 | C15 | P16 | O19 | 26.7° | 65.0° |
| C15 | C14 | N13 | C20 | 127.2° | 120.0° |
| C15 | C14 | N13 | H7 | 119.0° | 120.0° |
| C15 | C14 | C20 | H7 | 124.7° | 120.0° |
| C15 | C14 | N13 | C12 | 141.9° | 155.0° |
| C15 | C14 | C20 | O21 | 39.7° | 120.0° |
| C15 | C14 | C20 | O22 | 140.0° | 60.1° |
| C14 | C15 | H8 | H9 | 117.4° | 120.0° |
| C15 | C14 | N13 | H12 | 20.2° | 81.0° |
| O18 | P16 | C15 | H8 | 147.8° | 55.0° |
| O18 | P16 | C15 | H9 | 29.5° | 65.0° |
| O18 | P16 | O19 | H15 | 131.7° | 60.0° |
| O19 | P16 | C15 | H8 | 94.1° | 175.0° |
| O19 | P16 | C15 | H9 | 147.5° | 55.0° |
| O19 | P16 | O18 | H14 | 134.0° | 60.0° |
| N13 | C14 | C20 | H7 | 113.7° | 120.0° |
| C14 | N13 | C12 | H12 | 121.7° | 124.0° |
| N13 | C14 | C20 | O21 | 81.9° | 0.0° |
| N13 | C14 | C20 | O22 | 98.4° | 180.0° |
| C14 | N13 | C12 | C11 | 179.9° | 180.0° |
| C14 | N13 | C12 | H5 | 59.2° | 60.0° |
| C14 | N13 | C12 | H6 | 59.5° | 60.0° |
| N13 | C14 | C15 | H8 | 68.8° | 55.0° |
| N13 | C14 | C15 | H9 | 172.8° | 175.0° |
| C20 | C14 | N13 | C12 | 14.8° | 85.0° |
| C14 | C20 | O21 | O22 | 179.7° | 180.0° |
| C20 | C14 | C15 | H8 | 174.1° | 65.0° |
| C20 | C14 | C15 | H9 | 55.7° | 55.0° |
| C20 | C14 | N13 | H12 | 106.9° | 39.0° |
| C14 | C20 | O22 | H16 | 179.7° | 180.0° |
| N13 | C12 | C11 | H5 | 120.7° | 120.0° |
| N13 | C12 | C11 | H6 | 120.7° | 120.0° |
| N13 | C12 | C11 | N10 | 113.9° | 180.0° |
| N13 | C12 | C11 | H3 | 6.8° | 60.0° |
| N13 | C12 | C11 | H4 | 125.5° | 60.0° |
| N13 | C12 | H5 | H6 | 117.9° | 120.0° |
| C12 | N13 | C14 | H7 | 99.1° | 35.0° |
| O21 | C20 | C14 | H7 | 164.4° | 120.0° |
| O21 | C20 | O22 | H16 | 0.0° | 0.0° |
| O22 | C20 | C14 | H7 | 15.3° | 60.0° |
| C12 | C11 | N10 | H3 | 120.7° | 120.1° |
| C12 | C11 | N10 | H4 | 120.7° | 119.9° |
| C12 | C11 | N10 | C06 | 152.1° | 85.0° |
| C12 | C11 | N10 | C09 | 27.6° | 94.9° |
| C12 | C11 | H3 | H4 | 117.9° | 119.9° |
| C11 | C12 | H5 | H6 | 117.9° | 120.0° |
| C11 | C12 | N13 | H12 | 58.5° | 56.0° |
| C11 | N10 | C06 | N05 | 0.3° | 0.1° |
| C11 | N10 | C06 | C09 | 179.7° | 179.9° |
| C11 | N10 | C06 | C07 | 179.8° | 180.0° |
| C11 | N10 | C09 | N08 | 180.0° | 180.0° |
| C11 | N10 | C09 | H2 | 0.0° | 0.0° |
| N10 | C11 | H3 | H4 | 117.9° | 120.0° |
| N10 | C11 | C12 | H5 | 125.5° | 60.0° |
| N10 | C11 | C12 | H6 | 6.8° | 59.9° |
| N05 | C04 | N03 | H1 | 180.0° | 180.0° |
| C04 | N05 | C06 | N10 | 179.9° | 179.8° |
| C04 | N05 | C06 | C07 | 0.0° | 0.3° |
| N05 | C04 | N03 | C02 | 0.1° | 0.1° |
| C06 | N05 | C04 | N03 | 0.0° | 0.4° |
| N05 | C06 | N10 | C07 | 179.9° | 179.9° |
| N05 | C06 | N10 | C09 | 180.0° | 180.0° |
| N05 | C06 | C07 | C02 | 0.0° | 0.1° |
| N05 | C06 | C07 | N08 | 179.8° | 180.0° |
| C06 | N05 | C04 | H1 | 180.0° | 179.7° |
| C04 | N03 | C02 | C07 | 0.1° | 0.2° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| C06 | N10 | C09 | N08 | 0.3° | 0.1° |
| N10 | C06 | C07 | C02 | 179.9° | 180.0° |
| N10 | C06 | C07 | N08 | 0.1° | 0.1° |
| C06 | N10 | C09 | H2 | 179.7° | 180.0° |
| C06 | N10 | C11 | H3 | 31.4° | 35.1° |
| C06 | N10 | C11 | H4 | 87.3° | 155.1° |
| C09 | N10 | C06 | C07 | 0.1° | 0.1° |
| N10 | C09 | N08 | H2 | 180.0° | 180.0° |
| N10 | C09 | N08 | C07 | 0.4° | 0.0° |
| C09 | N10 | C11 | H3 | 148.2° | 145.0° |
| C09 | N10 | C11 | H4 | 93.1° | 25.0° |
| C06 | C07 | C02 | N03 | 0.1° | 0.2° |
| C06 | C07 | N08 | C09 | 0.2° | 0.0° |
| C06 | C07 | C02 | N08 | 179.8° | 179.9° |
| C06 | C07 | C02 | N01 | 180.0° | 180.0° |
| N03 | C02 | C07 | N01 | 179.9° | 179.8° |
| N03 | C02 | C07 | N08 | 179.7° | 179.8° |
| C02 | N03 | C04 | H1 | 179.9° | 179.9° |
| N03 | C02 | N01 | H10 | 0.0° | 179.8° |
| N03 | C02 | N01 | H11 | 120.0° | 0.2° |
| C09 | N08 | C07 | C02 | 179.9° | 180.0° |
| C07 | C02 | N01 | H10 | 179.9° | 0.0° |
| C07 | C02 | N01 | H11 | 59.9° | 180.0° |
| N08 | C07 | C02 | N01 | 0.2° | 0.0° |
| C07 | N08 | C09 | H2 | 179.7° | 180.0° |
| C02 | N01 | H10 | H11 | 120.0° | 180.0° |
| H3 | C11 | C12 | H5 | 113.9° | 60.0° |
| H3 | C11 | C12 | H6 | 127.4° | 180.0° |
| H4 | C11 | C12 | H5 | 4.8° | 180.0° |
| H4 | C11 | C12 | H6 | 113.9° | 60.0° |
| H5 | C12 | N13 | H12 | 179.1° | 64.0° |
| H6 | C12 | N13 | H12 | 62.2° | 176.0° |
| H7 | C14 | C15 | H8 | 49.7° | 175.0° |
| H7 | C14 | C15 | H9 | 68.6° | 65.0° |
| H7 | C14 | N13 | H12 | 139.3° | 159.0° |
