1IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | P16 | doub | 1.48Å | 1.52Å | |
| P16 | C15 | sing | 1.82Å | 1.84Å | |
| P16 | O18 | sing | 1.61Å | 1.51Å | |
| P16 | O17 | sing | 1.61Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| O21 | C20 | doub | 1.21Å | 1.28Å | |
| C20 | C14 | sing | 1.51Å | 1.55Å | |
| C20 | O22 | sing | 1.34Å | 1.24Å | |
| C14 | N13 | sing | 1.47Å | 1.55Å | |
| N13 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C11 | N10 | sing | 1.46Å | 1.53Å | |
| N10 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| N10 | C06 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | N08 | doub | 1.30Å | 1.37Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.38Å | Aromatic |
| N05 | C04 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.45Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.39Å | Aromatic |
| N08 | C07 | sing | 1.35Å | 1.41Å | Aromatic |
| C07 | C02 | doub | 1.41Å | 1.43Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.36Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.41Å | |
| 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 | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| O18 | 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) |
| O19 | P16 | C15 | 105.4° | 109.5° |
| O19 | P16 | O18 | 111.4° | 109.5° |
| O19 | P16 | O17 | 116.5° | 109.5° |
| C15 | P16 | O18 | 105.2° | 109.5° |
| C15 | P16 | O17 | 105.1° | 109.4° |
| P16 | C15 | C14 | 113.5° | 109.5° |
| P16 | C15 | H8 | 108.5° | 109.5° |
| P16 | C15 | H9 | 108.5° | 109.5° |
| O18 | P16 | O17 | 112.1° | 109.4° |
| P16 | O18 | H15 | 109.5° | 114.0° |
| P16 | O17 | H14 | 109.5° | 113.9° |
| C15 | C14 | C20 | 111.7° | 109.5° |
| C15 | C14 | N13 | 113.6° | 109.5° |
| C15 | C14 | H7 | 109.0° | 109.4° |
| C14 | C15 | H8 | 108.5° | 109.4° |
| C14 | C15 | H9 | 108.5° | 109.5° |
| O21 | C20 | C14 | 114.6° | 120.0° |
| O21 | C20 | O22 | 123.0° | 120.0° |
| C14 | C20 | O22 | 122.4° | 120.0° |
| C20 | C14 | N13 | 105.9° | 109.5° |
| C20 | C14 | H7 | 108.3° | 109.5° |
| C20 | O22 | H16 | 109.5° | 116.9° |
| C14 | N13 | C12 | 114.8° | 111.0° |
| N13 | C14 | H7 | 108.2° | 109.4° |
| C14 | N13 | H12 | 108.1° | 111.0° |
| N13 | C12 | C11 | 111.1° | 109.5° |
| N13 | C12 | H5 | 109.1° | 109.5° |
| N13 | C12 | H6 | 109.1° | 109.5° |
| C12 | N13 | H12 | 108.1° | 111.0° |
| C12 | C11 | N10 | 111.6° | 109.5° |
| C12 | C11 | H3 | 108.9° | 109.5° |
| C12 | C11 | H4 | 109.0° | 109.5° |
| C11 | C12 | H5 | 109.1° | 109.5° |
| C11 | C12 | H6 | 109.1° | 109.5° |
| C11 | N10 | C09 | 124.1° | 126.2° |
| C11 | N10 | C06 | 129.4° | 126.3° |
| N10 | C11 | H3 | 109.0° | 109.4° |
| N10 | C11 | H4 | 108.9° | 109.5° |
| C09 | N10 | C06 | 106.5° | 107.5° |
| N10 | C09 | N08 | 112.4° | 110.0° |
| N10 | C09 | H2 | 123.8° | 125.0° |
| N10 | C06 | N05 | 130.3° | 134.9° |
| N10 | C06 | C07 | 107.7° | 106.0° |
| C09 | N08 | C07 | 105.4° | 109.4° |
| N08 | C09 | H2 | 123.8° | 125.0° |
| C06 | N05 | C04 | 114.4° | 120.6° |
| N05 | C06 | C07 | 122.0° | 119.1° |
| N05 | C04 | N03 | 128.1° | 122.5° |
| N05 | C04 | H1 | 116.0° | 118.8° |
| C06 | C07 | N08 | 107.9° | 107.1° |
| C06 | C07 | C02 | 118.2° | 118.2° |
| C04 | N03 | C02 | 118.0° | 121.2° |
| N03 | C04 | H1 | 115.9° | 118.8° |
| N08 | C07 | C02 | 133.9° | 134.7° |
| C07 | C02 | N03 | 119.3° | 118.4° |
| C07 | C02 | N01 | 123.1° | 120.7° |
| N03 | C02 | N01 | 117.6° | 120.8° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| C02 | N01 | H11 | 109.5° | 119.9° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.4° | 109.4° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | N01 | H11 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | P16 | C15 | O18 | 117.9° | 120.0° |
| O19 | P16 | C15 | O17 | 123.6° | 120.0° |
| O19 | P16 | O18 | O17 | 132.6° | 120.0° |
| O19 | P16 | C15 | C14 | 168.1° | 55.0° |
| O19 | P16 | C15 | H8 | 47.5° | 65.0° |
| O19 | P16 | C15 | H9 | 71.3° | 175.0° |
| O19 | P16 | O17 | H14 | 0.0° | 60.0° |
| O19 | P16 | O18 | H15 | 0.0° | 180.0° |
| C15 | P16 | O18 | O17 | 113.6° | 119.9° |
| P16 | C15 | C14 | H8 | 120.6° | 120.0° |
| P16 | C15 | C14 | H9 | 120.6° | 120.1° |
| P16 | C15 | C14 | C20 | 141.0° | 175.0° |
| P16 | C15 | C14 | N13 | 21.3° | 65.0° |
| P16 | C15 | C14 | H7 | 99.4° | 54.9° |
| P16 | C15 | H8 | H9 | 118.2° | 120.1° |
| C15 | P16 | O17 | H14 | 116.3° | 180.0° |
| C15 | P16 | O18 | H15 | 113.7° | 60.0° |
| O18 | P16 | C15 | C14 | 50.2° | 65.0° |
| O18 | P16 | C15 | H8 | 70.4° | 175.0° |
| O18 | P16 | C15 | H9 | 170.8° | 55.0° |
| O18 | P16 | O17 | H14 | 130.0° | 60.1° |
| O17 | P16 | C15 | C14 | 68.3° | 175.0° |
| O17 | P16 | C15 | H8 | 171.1° | 55.0° |
| O17 | P16 | C15 | H9 | 52.3° | 64.9° |
| O17 | P16 | O18 | H15 | 132.6° | 60.0° |
| C15 | C14 | C20 | O21 | 71.3° | 120.1° |
| C15 | C14 | C20 | N13 | 124.2° | 120.0° |
| C15 | C14 | C20 | H7 | 120.0° | 120.0° |
| C15 | C14 | C20 | O22 | 108.6° | 60.0° |
| C15 | C14 | N13 | H7 | 121.2° | 120.0° |
| C15 | C14 | N13 | C12 | 167.5° | 155.0° |
| C14 | C15 | H8 | H9 | 118.2° | 119.9° |
| C15 | C14 | N13 | H12 | 71.8° | 31.0° |
| O21 | C20 | C14 | O22 | 179.9° | 179.9° |
| O21 | C20 | C14 | N13 | 52.9° | 0.0° |
| O21 | C20 | C14 | H7 | 168.8° | 120.0° |
| O21 | C20 | O22 | H16 | 0.0° | 0.1° |
| C20 | C14 | N13 | H7 | 115.9° | 120.0° |
| C20 | C14 | N13 | C12 | 44.6° | 85.0° |
| C20 | C14 | C15 | H8 | 20.4° | 54.9° |
| C20 | C14 | C15 | H9 | 98.4° | 64.9° |
| C20 | C14 | N13 | H12 | 165.3° | 151.1° |
| C14 | C20 | O22 | H16 | 179.9° | 180.0° |
| O22 | C20 | C14 | N13 | 127.2° | 180.0° |
| O22 | C20 | C14 | H7 | 11.4° | 60.0° |
| C14 | N13 | C12 | H12 | 120.8° | 123.9° |
| C14 | N13 | C12 | C11 | 173.1° | 180.0° |
| C14 | N13 | C12 | H5 | 52.8° | 60.0° |
| C14 | N13 | C12 | H6 | 66.6° | 60.0° |
| N13 | C14 | C15 | H8 | 99.3° | 175.0° |
| N13 | C14 | C15 | H9 | 141.9° | 55.1° |
| N13 | C12 | C11 | H5 | 120.3° | 120.0° |
| N13 | C12 | C11 | H6 | 120.3° | 120.0° |
| N13 | C12 | C11 | N10 | 59.0° | 180.0° |
| N13 | C12 | C11 | H3 | 61.3° | 60.0° |
| N13 | C12 | C11 | H4 | 179.3° | 60.0° |
| N13 | C12 | H5 | H6 | 119.2° | 120.0° |
| C12 | N13 | C14 | H7 | 71.4° | 35.0° |
| C12 | C11 | N10 | H3 | 120.3° | 120.0° |
| C12 | C11 | N10 | H4 | 120.3° | 120.0° |
| C12 | C11 | N10 | C09 | 18.0° | 95.0° |
| C12 | C11 | N10 | C06 | 161.8° | 85.0° |
| C12 | C11 | H3 | H4 | 119.1° | 120.0° |
| C11 | C12 | H5 | H6 | 119.3° | 120.0° |
| C11 | C12 | N13 | H12 | 66.2° | 56.1° |
| C11 | N10 | C09 | C06 | 179.8° | 180.0° |
| C11 | N10 | C09 | N08 | 179.9° | 180.0° |
| C11 | N10 | C06 | N05 | 0.3° | 0.0° |
| C11 | N10 | C06 | C07 | 179.9° | 180.0° |
| C11 | N10 | C09 | H2 | 0.1° | 0.1° |
| N10 | C11 | H3 | H4 | 119.0° | 120.0° |
| N10 | C11 | C12 | H5 | 179.3° | 59.9° |
| N10 | C11 | C12 | H6 | 61.2° | 60.0° |
| N10 | C09 | N08 | H2 | 180.0° | 179.9° |
| C09 | N10 | C06 | N05 | 179.9° | 179.9° |
| C09 | N10 | C06 | C07 | 0.1° | 0.0° |
| N10 | C09 | N08 | C07 | 0.0° | 0.0° |
| C09 | N10 | C11 | H3 | 138.3° | 145.0° |
| C09 | N10 | C11 | H4 | 102.3° | 25.1° |
| C06 | N10 | C09 | N08 | 0.0° | 0.0° |
| N10 | C06 | N05 | C07 | 179.8° | 180.0° |
| N10 | C06 | N05 | C04 | 179.9° | 179.7° |
| N10 | C06 | C07 | N08 | 0.1° | 0.0° |
| N10 | C06 | C07 | C02 | 180.0° | 180.0° |
| C06 | N10 | C09 | H2 | 180.0° | 180.0° |
| C06 | N10 | C11 | H3 | 41.5° | 35.0° |
| C06 | N10 | C11 | H4 | 77.9° | 155.0° |
| C09 | N08 | C07 | C06 | 0.1° | 0.0° |
| C09 | N08 | C07 | C02 | 180.0° | 179.9° |
| C06 | N05 | C04 | N03 | 0.2° | 0.3° |
| N05 | C06 | C07 | N08 | 180.0° | 180.0° |
| N05 | C06 | C07 | C02 | 0.1° | 0.0° |
| C06 | N05 | C04 | H1 | 179.8° | 179.7° |
| C04 | N05 | C06 | C07 | 0.1° | 0.3° |
| N05 | C04 | N03 | H1 | 180.0° | 180.0° |
| N05 | C04 | N03 | C02 | 0.2° | 0.0° |
| C06 | C07 | N08 | C02 | 179.9° | 179.9° |
| C06 | C07 | C02 | N03 | 0.2° | 0.2° |
| C06 | C07 | C02 | N01 | 180.0° | 180.0° |
| C04 | N03 | C02 | C07 | 0.2° | 0.2° |
| C04 | N03 | C02 | N01 | 179.9° | 180.0° |
| N08 | C07 | C02 | N03 | 180.0° | 179.7° |
| N08 | C07 | C02 | N01 | 0.1° | 0.1° |
| C07 | N08 | C09 | H2 | 179.9° | 180.0° |
| C07 | C02 | N03 | N01 | 179.9° | 179.7° |
| C07 | C02 | N01 | H10 | 179.9° | 0.0° |
| C07 | C02 | N01 | H11 | 59.8° | 179.9° |
| C02 | N03 | C04 | H1 | 179.7° | 180.0° |
| N03 | C02 | N01 | H10 | 0.0° | 179.7° |
| N03 | C02 | N01 | H11 | 120.0° | 0.3° |
| C02 | N01 | H10 | H11 | 120.0° | 180.0° |
| H3 | C11 | C12 | H5 | 58.9° | 60.0° |
| H3 | C11 | C12 | H6 | 178.4° | 180.0° |
| H4 | C11 | C12 | H5 | 60.4° | 180.0° |
| H4 | C11 | C12 | H6 | 59.1° | 60.0° |
| H5 | C12 | N13 | H12 | 173.6° | 63.9° |
| H6 | C12 | N13 | H12 | 54.1° | 176.1° |
| H7 | C14 | C15 | H8 | 140.0° | 65.1° |
| H7 | C14 | C15 | H9 | 21.1° | 175.0° |
| H7 | C14 | N13 | H12 | 49.4° | 88.9° |
