1IK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | P20 | doub | 1.48Å | 1.52Å | |
| P20 | C19 | sing | 1.82Å | 1.83Å | |
| P20 | O23 | sing | 1.61Å | 1.53Å | |
| P20 | O22 | sing | 1.61Å | 1.52Å | |
| C19 | C15 | sing | 1.53Å | 1.50Å | |
| N14 | C15 | sing | 1.47Å | 1.55Å | |
| N14 | C13 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | sing | 1.51Å | 1.57Å | |
| O18 | C16 | doub | 1.21Å | 1.29Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| C16 | O17 | sing | 1.34Å | 1.28Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| N05 | C04 | doub | 1.32Å | 1.37Å | Aromatic |
| N05 | C06 | sing | 1.33Å | 1.37Å | Aromatic |
| C04 | N03 | sing | 1.32Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.46Å | 1.53Å | |
| C06 | N10 | sing | 1.37Å | 1.39Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.46Å | Aromatic |
| N03 | C02 | doub | 1.33Å | 1.36Å | Aromatic |
| N10 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| C07 | C02 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.40Å | Aromatic |
| C02 | N01 | sing | 1.38Å | 1.43Å | |
| C09 | N08 | doub | 1.30Å | 1.37Å | Aromatic |
| 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 | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| N01 | H13 | sing | 0.97Å | 1.00Å | |
| N14 | H14 | sing | 1.01Å | 1.00Å | |
| O17 | H16 | sing | 0.97Å | 0.95Å | |
| O22 | H17 | sing | 0.97Å | 0.95Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | P20 | C19 | 106.1° | 109.5° |
| O21 | P20 | O23 | 114.3° | 109.5° |
| O21 | P20 | O22 | 112.2° | 109.4° |
| C19 | P20 | O23 | 106.0° | 109.5° |
| C19 | P20 | O22 | 106.8° | 109.5° |
| P20 | C19 | C15 | 112.2° | 109.5° |
| P20 | C19 | H10 | 108.8° | 109.5° |
| P20 | C19 | H11 | 108.8° | 109.5° |
| O23 | P20 | O22 | 110.9° | 109.5° |
| P20 | O23 | H18 | 109.5° | 114.0° |
| P20 | O22 | H17 | 109.5° | 114.0° |
| C19 | C15 | N14 | 112.7° | 109.5° |
| C19 | C15 | C16 | 110.6° | 109.5° |
| C19 | C15 | H9 | 108.8° | 109.5° |
| C15 | C19 | H10 | 108.8° | 109.5° |
| C15 | C19 | H11 | 108.8° | 109.5° |
| C15 | N14 | C13 | 114.0° | 111.0° |
| N14 | C15 | C16 | 108.5° | 109.4° |
| N14 | C15 | H9 | 108.1° | 109.5° |
| C15 | N14 | H14 | 108.3° | 110.9° |
| N14 | C13 | C12 | 112.5° | 109.5° |
| N14 | C13 | H7 | 108.7° | 109.5° |
| N14 | C13 | H8 | 108.7° | 109.4° |
| C13 | N14 | H14 | 108.3° | 111.0° |
| C15 | C16 | O18 | 120.6° | 120.0° |
| C15 | C16 | O17 | 120.2° | 120.0° |
| C16 | C15 | H9 | 107.9° | 109.4° |
| O18 | C16 | O17 | 119.2° | 120.0° |
| C13 | C12 | C11 | 114.3° | 109.5° |
| C13 | C12 | H5 | 108.2° | 109.5° |
| C13 | C12 | H6 | 108.2° | 109.5° |
| C12 | C13 | H7 | 108.7° | 109.5° |
| C12 | C13 | H8 | 108.7° | 109.5° |
| C16 | O17 | H16 | 109.5° | 117.0° |
| C12 | C11 | N10 | 114.5° | 109.5° |
| C12 | C11 | H3 | 108.2° | 109.4° |
| C12 | C11 | H4 | 108.2° | 109.5° |
| C11 | C12 | H5 | 108.3° | 109.4° |
| C11 | C12 | H6 | 108.3° | 109.4° |
| C04 | N05 | C06 | 114.9° | 120.6° |
| N05 | C04 | N03 | 127.1° | 122.5° |
| N05 | C04 | H1 | 116.5° | 118.8° |
| N05 | C06 | N10 | 130.6° | 134.9° |
| N05 | C06 | C07 | 122.4° | 119.1° |
| C04 | N03 | C02 | 119.0° | 121.2° |
| N03 | C04 | H1 | 116.5° | 118.7° |
| C11 | N10 | C06 | 128.9° | 126.3° |
| C11 | N10 | C09 | 124.2° | 126.2° |
| N10 | C11 | H3 | 108.2° | 109.4° |
| N10 | C11 | H4 | 108.2° | 109.5° |
| N10 | C06 | C07 | 107.1° | 106.1° |
| C06 | N10 | C09 | 106.8° | 107.4° |
| C06 | C07 | C02 | 118.0° | 118.2° |
| C06 | C07 | N08 | 107.9° | 107.1° |
| N03 | C02 | C07 | 118.7° | 118.4° |
| N03 | C02 | N01 | 117.9° | 120.8° |
| N10 | C09 | N08 | 112.0° | 109.9° |
| N10 | C09 | H2 | 124.0° | 125.1° |
| C02 | C07 | N08 | 134.1° | 134.7° |
| C07 | C02 | N01 | 123.4° | 120.8° |
| C07 | N08 | C09 | 106.2° | 109.5° |
| C02 | N01 | H12 | 109.5° | 120.1° |
| C02 | N01 | H13 | 109.5° | 120.0° |
| N08 | C09 | H2 | 124.0° | 125.0° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.4° | 109.4° |
| H12 | N01 | H13 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | P20 | C19 | O23 | 121.9° | 120.0° |
| O21 | P20 | C19 | O22 | 119.9° | 120.0° |
| O21 | P20 | O23 | O22 | 128.0° | 119.9° |
| O21 | P20 | C19 | C15 | 178.4° | 55.0° |
| O21 | P20 | C19 | H10 | 57.9° | 65.0° |
| O21 | P20 | C19 | H11 | 61.2° | 175.0° |
| O21 | P20 | O22 | H17 | 0.0° | 60.0° |
| O21 | P20 | O23 | H18 | 0.0° | 180.0° |
| C19 | P20 | O23 | O22 | 115.5° | 120.0° |
| P20 | C19 | C15 | H10 | 120.4° | 120.0° |
| P20 | C19 | C15 | H11 | 120.4° | 120.0° |
| P20 | C19 | C15 | N14 | 130.5° | 65.0° |
| P20 | C19 | C15 | C16 | 107.8° | 175.0° |
| P20 | C19 | C15 | H9 | 10.6° | 55.0° |
| P20 | C19 | H10 | H11 | 118.8° | 120.0° |
| C19 | P20 | O22 | H17 | 115.8° | 180.0° |
| C19 | P20 | O23 | H18 | 116.4° | 60.0° |
| O23 | P20 | C19 | C15 | 56.5° | 65.0° |
| O23 | P20 | C19 | H10 | 64.0° | 175.0° |
| O23 | P20 | C19 | H11 | 176.9° | 55.0° |
| O23 | P20 | O22 | H17 | 129.2° | 59.9° |
| O22 | P20 | C19 | C15 | 61.8° | 175.0° |
| O22 | P20 | C19 | H10 | 177.8° | 55.0° |
| O22 | P20 | C19 | H11 | 58.6° | 65.0° |
| O22 | P20 | O23 | H18 | 128.1° | 60.0° |
| C19 | C15 | N14 | C16 | 122.9° | 120.0° |
| C19 | C15 | N14 | H9 | 120.3° | 120.1° |
| C19 | C15 | N14 | C13 | 129.5° | 155.0° |
| C19 | C15 | C16 | H9 | 118.9° | 120.1° |
| C19 | C15 | C16 | O18 | 5.8° | 120.0° |
| C19 | C15 | C16 | O17 | 174.4° | 60.0° |
| C15 | C19 | H10 | H11 | 118.7° | 119.9° |
| C19 | C15 | N14 | H14 | 8.8° | 31.1° |
| C15 | N14 | C13 | H14 | 120.7° | 123.9° |
| N14 | C15 | C16 | H9 | 116.9° | 120.0° |
| N14 | C15 | C16 | O18 | 129.9° | 0.0° |
| C15 | N14 | C13 | C12 | 40.8° | 180.0° |
| N14 | C15 | C16 | O17 | 50.3° | 180.0° |
| C15 | N14 | C13 | H7 | 79.7° | 59.9° |
| C15 | N14 | C13 | H8 | 161.3° | 60.0° |
| N14 | C15 | C19 | H10 | 10.1° | 174.9° |
| N14 | C15 | C19 | H11 | 109.0° | 55.0° |
| C13 | N14 | C15 | C16 | 107.6° | 85.0° |
| N14 | C13 | C12 | H7 | 120.5° | 120.0° |
| N14 | C13 | C12 | H8 | 120.4° | 120.0° |
| N14 | C13 | C12 | C11 | 133.1° | 180.0° |
| N14 | C13 | C12 | H5 | 106.1° | 60.0° |
| N14 | C13 | C12 | H6 | 12.4° | 60.0° |
| N14 | C13 | H7 | H8 | 118.6° | 119.9° |
| C13 | N14 | C15 | H9 | 9.2° | 34.9° |
| C15 | C16 | O18 | O17 | 179.8° | 180.0° |
| C16 | C15 | C19 | H10 | 131.8° | 55.0° |
| C16 | C15 | C19 | H11 | 12.6° | 64.9° |
| C16 | C15 | N14 | H14 | 131.7° | 151.1° |
| C15 | C16 | O17 | H16 | 179.8° | 179.9° |
| O18 | C16 | C15 | H9 | 113.1° | 120.0° |
| O18 | C16 | O17 | H16 | 0.0° | 0.0° |
| C13 | C12 | C11 | H5 | 120.7° | 120.0° |
| C13 | C12 | C11 | H6 | 120.7° | 120.0° |
| C13 | C12 | C11 | N10 | 115.4° | 180.0° |
| C13 | C12 | C11 | H3 | 5.4° | 60.0° |
| C13 | C12 | C11 | H4 | 123.9° | 59.9° |
| C13 | C12 | H5 | H6 | 117.8° | 120.0° |
| C12 | C13 | H7 | H8 | 118.6° | 120.1° |
| C12 | C13 | N14 | H14 | 161.5° | 56.1° |
| O17 | C16 | C15 | H9 | 66.7° | 60.1° |
| C12 | C11 | N10 | H3 | 120.7° | 120.0° |
| C12 | C11 | N10 | H4 | 120.7° | 120.1° |
| C12 | C11 | N10 | C06 | 160.0° | 84.9° |
| C12 | C11 | N10 | C09 | 20.1° | 95.0° |
| C12 | C11 | H3 | H4 | 117.7° | 120.0° |
| C11 | C12 | H5 | H6 | 117.8° | 119.9° |
| C11 | C12 | C13 | H7 | 12.7° | 60.0° |
| C11 | C12 | C13 | H8 | 106.4° | 60.0° |
| N05 | C04 | N03 | H1 | 180.0° | 179.9° |
| C04 | N05 | C06 | N10 | 179.9° | 179.7° |
| C04 | N05 | C06 | C07 | 0.0° | 0.3° |
| N05 | C04 | N03 | C02 | 0.1° | 0.1° |
| C06 | N05 | C04 | N03 | 0.1° | 0.4° |
| N05 | C06 | N10 | C11 | 0.0° | 0.1° |
| N05 | C06 | N10 | C07 | 179.9° | 179.9° |
| N05 | C06 | N10 | C09 | 180.0° | 179.9° |
| N05 | C06 | C07 | C02 | 0.0° | 0.0° |
| N05 | C06 | C07 | N08 | 180.0° | 180.0° |
| C06 | N05 | C04 | H1 | 179.9° | 179.7° |
| C04 | N03 | C02 | C07 | 0.0° | 0.2° |
| C04 | N03 | C02 | N01 | 180.0° | 179.9° |
| C11 | N10 | C06 | C09 | 180.0° | 179.9° |
| C11 | N10 | C06 | C07 | 179.9° | 180.0° |
| C11 | N10 | C09 | N08 | 180.0° | 179.9° |
| C11 | N10 | C09 | H2 | 0.0° | 0.0° |
| N10 | C11 | H3 | H4 | 117.7° | 120.0° |
| N10 | C11 | C12 | H5 | 123.9° | 59.9° |
| N10 | C11 | C12 | H6 | 5.3° | 60.0° |
| N10 | C06 | C07 | C02 | 180.0° | 180.0° |
| N10 | C06 | C07 | N08 | 0.1° | 0.0° |
| C06 | N10 | C09 | N08 | 0.0° | 0.0° |
| C06 | N10 | C09 | H2 | 180.0° | 179.9° |
| C06 | N10 | C11 | H3 | 39.2° | 35.0° |
| C06 | N10 | C11 | H4 | 79.3° | 155.0° |
| C06 | C07 | C02 | N03 | 0.0° | 0.2° |
| C07 | C06 | N10 | C09 | 0.1° | 0.0° |
| C06 | C07 | C02 | N08 | 179.9° | 180.0° |
| C06 | C07 | C02 | N01 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 0.1° | 0.0° |
| N03 | C02 | C07 | N01 | 180.0° | 179.8° |
| N03 | C02 | C07 | N08 | 180.0° | 179.8° |
| C02 | N03 | C04 | H1 | 179.9° | 180.0° |
| N03 | C02 | N01 | H12 | 0.0° | 179.8° |
| N03 | C02 | N01 | H13 | 120.0° | 0.3° |
| N10 | C09 | N08 | C07 | 0.0° | 0.0° |
| N10 | C09 | N08 | H2 | 180.0° | 179.9° |
| C09 | N10 | C11 | H3 | 140.8° | 145.0° |
| C09 | N10 | C11 | H4 | 100.7° | 25.1° |
| C02 | C07 | N08 | C09 | 180.0° | 180.0° |
| C07 | C02 | N01 | H12 | 180.0° | 0.0° |
| C07 | C02 | N01 | H13 | 60.0° | 180.0° |
| N08 | C07 | C02 | N01 | 0.0° | 0.0° |
| C07 | N08 | C09 | H2 | 180.0° | 179.9° |
| C02 | N01 | H12 | H13 | 120.0° | 180.0° |
| H3 | C11 | C12 | H5 | 115.4° | 60.0° |
| H3 | C11 | C12 | H6 | 126.1° | 180.0° |
| H4 | C11 | C12 | H5 | 3.2° | 180.0° |
| H4 | C11 | C12 | H6 | 115.4° | 60.1° |
| H5 | C12 | C13 | H7 | 133.4° | 180.0° |
| H5 | C12 | C13 | H8 | 14.3° | 60.0° |
| H6 | C12 | C13 | H7 | 108.1° | 60.0° |
| H6 | C12 | C13 | H8 | 132.8° | 180.0° |
| H7 | C13 | N14 | H14 | 41.0° | 64.0° |
| H8 | C13 | N14 | H14 | 78.1° | 176.1° |
| H9 | C15 | C19 | H10 | 109.8° | 65.0° |
| H9 | C15 | C19 | H11 | 131.0° | 175.1° |
| H9 | C15 | N14 | H14 | 111.5° | 89.0° |
