1I4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | P17 | doub | 1.48Å | 1.52Å | |
| O18 | P17 | sing | 1.61Å | 1.53Å | |
| O20 | P17 | sing | 1.61Å | 1.52Å | |
| P17 | C16 | sing | 1.82Å | 1.83Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | N14 | sing | 1.47Å | 1.56Å | |
| O23 | C22 | doub | 1.21Å | 1.28Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| N14 | C21 | sing | 1.47Å | 1.52Å | |
| N14 | C12 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | O24 | sing | 1.34Å | 1.28Å | |
| C12 | C11 | sing | 1.53Å | 1.59Å | |
| C04 | N03 | doub | 1.32Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.36Å | Aromatic |
| N03 | C02 | sing | 1.33Å | 1.37Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.38Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.44Å | |
| C02 | C07 | doub | 1.40Å | 1.44Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.45Å | Aromatic |
| C06 | N10 | sing | 1.37Å | 1.40Å | Aromatic |
| C07 | N08 | sing | 1.35Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.54Å | |
| N10 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| N08 | C09 | 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 | |
| C13 | 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 | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| O20 | H19 | sing | 0.97Å | 0.95Å | |
| O24 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | P17 | O18 | 113.0° | 109.5° |
| O19 | P17 | O20 | 111.3° | 109.4° |
| O19 | P17 | C16 | 107.3° | 109.5° |
| O18 | P17 | O20 | 112.9° | 109.5° |
| O18 | P17 | C16 | 107.1° | 109.5° |
| P17 | O18 | H18 | 109.5° | 114.0° |
| O20 | P17 | C16 | 104.7° | 109.5° |
| P17 | O20 | H19 | 109.5° | 114.0° |
| P17 | C16 | C15 | 116.3° | 109.5° |
| P17 | C16 | H11 | 107.7° | 109.5° |
| P17 | C16 | H12 | 107.8° | 109.5° |
| C16 | C15 | N14 | 112.2° | 109.5° |
| C16 | C15 | H9 | 108.8° | 109.5° |
| C16 | C15 | H10 | 108.8° | 109.5° |
| C15 | C16 | H11 | 107.8° | 109.5° |
| C15 | C16 | H12 | 107.7° | 109.4° |
| C15 | N14 | C21 | 110.6° | 111.0° |
| C15 | N14 | C12 | 114.0° | 111.0° |
| N14 | C15 | H9 | 108.8° | 109.4° |
| N14 | C15 | H10 | 108.8° | 109.5° |
| O23 | C22 | C21 | 121.1° | 120.0° |
| O23 | C22 | O24 | 118.7° | 120.0° |
| C13 | C12 | N14 | 114.4° | 109.4° |
| C13 | C12 | C11 | 109.0° | 109.5° |
| C13 | C12 | H5 | 108.4° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.4° | 109.5° |
| C21 | N14 | C12 | 111.7° | 111.0° |
| N14 | C21 | C22 | 115.1° | 109.5° |
| N14 | C21 | H13 | 108.1° | 109.5° |
| N14 | C21 | H14 | 108.1° | 109.4° |
| N14 | C12 | C11 | 108.1° | 109.5° |
| N14 | C12 | H5 | 108.8° | 109.4° |
| C21 | C22 | O24 | 120.2° | 120.0° |
| C22 | C21 | H13 | 108.0° | 109.5° |
| C22 | C21 | H14 | 108.1° | 109.5° |
| C22 | O24 | H20 | 109.5° | 117.0° |
| C12 | C11 | N10 | 114.2° | 109.5° |
| C12 | C11 | H3 | 108.3° | 109.4° |
| C12 | C11 | H4 | 108.3° | 109.5° |
| C11 | C12 | H5 | 107.9° | 109.5° |
| N03 | C04 | N05 | 126.7° | 122.5° |
| C04 | N03 | C02 | 119.6° | 121.1° |
| N03 | C04 | H1 | 116.7° | 118.8° |
| C04 | N05 | C06 | 115.1° | 120.6° |
| N05 | C04 | H1 | 116.6° | 118.8° |
| N03 | C02 | N01 | 117.8° | 120.7° |
| N03 | C02 | C07 | 118.3° | 118.5° |
| N05 | C06 | C07 | 122.1° | 119.2° |
| N05 | C06 | N10 | 130.7° | 134.9° |
| N01 | C02 | C07 | 123.9° | 120.8° |
| C02 | N01 | H15 | 109.5° | 119.9° |
| C02 | N01 | H16 | 109.5° | 120.0° |
| C02 | C07 | C06 | 118.2° | 118.1° |
| C02 | C07 | N08 | 133.9° | 134.7° |
| C07 | C06 | N10 | 107.2° | 105.9° |
| C06 | C07 | N08 | 108.0° | 107.2° |
| C06 | N10 | C11 | 129.4° | 126.3° |
| C06 | N10 | C09 | 106.3° | 107.5° |
| C07 | N08 | C09 | 106.3° | 109.4° |
| C11 | N10 | C09 | 124.3° | 126.3° |
| N10 | C11 | H3 | 108.3° | 109.5° |
| N10 | C11 | H4 | 108.3° | 109.4° |
| N10 | C09 | N08 | 112.2° | 110.0° |
| N10 | C09 | H2 | 123.9° | 125.0° |
| N08 | C09 | H2 | 123.9° | 125.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.4° | 109.5° |
| H15 | N01 | H16 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | P17 | O18 | O20 | 127.3° | 120.0° |
| O19 | P17 | O18 | C16 | 118.0° | 120.0° |
| O19 | P17 | O20 | C16 | 115.6° | 120.0° |
| O19 | P17 | C16 | C15 | 57.6° | 55.0° |
| O19 | P17 | C16 | H11 | 63.4° | 174.9° |
| O19 | P17 | C16 | H12 | 178.6° | 65.0° |
| O19 | P17 | O18 | H18 | 0.0° | 60.0° |
| O19 | P17 | O20 | H19 | 0.0° | 179.9° |
| O18 | P17 | O20 | C16 | 116.2° | 120.0° |
| O18 | P17 | C16 | C15 | 64.0° | 175.0° |
| O18 | P17 | C16 | H11 | 175.0° | 65.0° |
| O18 | P17 | C16 | H12 | 57.0° | 55.0° |
| O18 | P17 | O20 | H19 | 128.2° | 59.9° |
| O20 | P17 | C16 | C15 | 175.9° | 65.0° |
| O20 | P17 | C16 | H11 | 54.9° | 55.0° |
| O20 | P17 | C16 | H12 | 63.1° | 175.0° |
| O20 | P17 | O18 | H18 | 127.3° | 60.0° |
| P17 | C16 | C15 | H11 | 121.0° | 120.0° |
| P17 | C16 | C15 | H12 | 121.0° | 120.0° |
| P17 | C16 | C15 | N14 | 173.6° | 180.0° |
| P17 | C16 | C15 | H9 | 66.0° | 60.0° |
| P17 | C16 | C15 | H10 | 53.2° | 60.0° |
| P17 | C16 | H11 | H12 | 116.9° | 120.1° |
| C16 | P17 | O18 | H18 | 118.0° | 180.0° |
| C16 | P17 | O20 | H19 | 115.6° | 60.1° |
| C16 | C15 | N14 | H9 | 120.4° | 120.0° |
| C16 | C15 | N14 | H10 | 120.4° | 120.1° |
| C16 | C15 | N14 | C21 | 80.1° | 66.0° |
| C16 | C15 | N14 | C12 | 153.1° | 170.0° |
| C16 | C15 | H9 | H10 | 118.7° | 120.0° |
| C15 | C16 | H11 | H12 | 116.9° | 120.0° |
| C15 | N14 | C12 | C13 | 7.2° | 48.7° |
| C15 | N14 | C21 | C12 | 128.2° | 124.0° |
| C15 | N14 | C21 | C22 | 107.0° | 163.6° |
| C15 | N14 | C12 | C11 | 128.8° | 71.3° |
| C15 | N14 | C12 | H5 | 114.2° | 168.6° |
| N14 | C15 | H9 | H10 | 118.7° | 120.0° |
| N14 | C15 | C16 | H11 | 52.6° | 60.0° |
| N14 | C15 | C16 | H12 | 65.5° | 60.0° |
| C15 | N14 | C21 | H13 | 13.8° | 43.6° |
| C15 | N14 | C21 | H14 | 132.1° | 76.4° |
| O23 | C22 | C21 | N14 | 95.5° | 6.1° |
| O23 | C22 | C21 | O24 | 178.9° | 180.0° |
| O23 | C22 | C21 | H13 | 25.3° | 113.9° |
| O23 | C22 | C21 | H14 | 143.6° | 126.1° |
| O23 | C22 | O24 | H20 | 0.0° | 5.1° |
| C13 | C12 | N14 | C21 | 133.5° | 75.3° |
| C13 | C12 | N14 | C11 | 121.6° | 120.0° |
| C13 | C12 | N14 | H5 | 121.4° | 120.0° |
| C13 | C12 | C11 | H5 | 117.6° | 120.0° |
| C13 | C12 | C11 | N10 | 90.8° | 175.9° |
| C13 | C12 | C11 | H3 | 29.9° | 64.1° |
| C13 | C12 | C11 | H4 | 148.5° | 55.9° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H8 | 120.0° | 120.1° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| N14 | C21 | C22 | H13 | 120.8° | 120.0° |
| N14 | C21 | C22 | H14 | 120.9° | 120.0° |
| N14 | C21 | C22 | O24 | 85.6° | 173.9° |
| C21 | N14 | C12 | C11 | 104.9° | 164.7° |
| C21 | N14 | C12 | H5 | 12.1° | 44.7° |
| C21 | N14 | C15 | H9 | 159.5° | 174.0° |
| C21 | N14 | C15 | H10 | 40.4° | 54.0° |
| N14 | C21 | H13 | H14 | 117.4° | 120.0° |
| C12 | N14 | C21 | C22 | 21.1° | 72.4° |
| N14 | C12 | C11 | H5 | 117.5° | 120.0° |
| N14 | C12 | C11 | N10 | 34.1° | 64.1° |
| N14 | C12 | C11 | H3 | 154.8° | 55.9° |
| N14 | C12 | C11 | H4 | 86.5° | 175.9° |
| N14 | C12 | C13 | H6 | 180.0° | 60.0° |
| N14 | C12 | C13 | H7 | 60.0° | 180.0° |
| N14 | C12 | C13 | H8 | 60.0° | 60.0° |
| C12 | N14 | C15 | H9 | 32.6° | 50.0° |
| C12 | N14 | C15 | H10 | 86.5° | 70.0° |
| C12 | N14 | C21 | H13 | 142.0° | 167.6° |
| C12 | N14 | C21 | H14 | 99.7° | 47.6° |
| C22 | C21 | H13 | H14 | 117.4° | 120.0° |
| C21 | C22 | O24 | H20 | 178.9° | 175.0° |
| O24 | C22 | C21 | H13 | 153.5° | 66.1° |
| O24 | C22 | C21 | H14 | 35.2° | 54.0° |
| C12 | C11 | N10 | C06 | 93.8° | 86.1° |
| C12 | C11 | N10 | H3 | 120.7° | 120.0° |
| C12 | C11 | N10 | H4 | 120.7° | 120.0° |
| C12 | C11 | N10 | C09 | 86.4° | 93.9° |
| C12 | C11 | H3 | H4 | 117.8° | 120.0° |
| C11 | C12 | C13 | H6 | 58.9° | 180.0° |
| C11 | C12 | C13 | H7 | 61.2° | 60.0° |
| C11 | C12 | C13 | H8 | 178.9° | 60.0° |
| N03 | C04 | N05 | H1 | 180.0° | 180.0° |
| N03 | C04 | N05 | C06 | 0.1° | 0.4° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| C04 | N03 | C02 | C07 | 0.0° | 0.2° |
| N05 | C04 | N03 | C02 | 0.0° | 0.0° |
| C04 | N05 | C06 | C07 | 0.1° | 0.4° |
| C04 | N05 | C06 | N10 | 180.0° | 179.7° |
| N03 | C02 | N01 | C07 | 180.0° | 179.8° |
| N03 | C02 | C07 | C06 | 0.0° | 0.2° |
| N03 | C02 | C07 | N08 | 180.0° | 179.7° |
| C02 | N03 | C04 | H1 | 180.0° | 180.0° |
| N03 | C02 | N01 | H15 | 0.0° | 179.7° |
| N03 | C02 | N01 | H16 | 120.0° | 0.3° |
| N05 | C06 | C07 | C02 | 0.0° | 0.1° |
| N05 | C06 | C07 | N10 | 179.9° | 179.9° |
| N05 | C06 | C07 | N08 | 180.0° | 180.0° |
| N05 | C06 | N10 | C11 | 0.0° | 0.1° |
| N05 | C06 | N10 | C09 | 179.9° | 180.0° |
| C06 | N05 | C04 | H1 | 179.9° | 179.7° |
| N01 | C02 | C07 | C06 | 180.0° | 180.0° |
| N01 | C02 | C07 | N08 | 0.0° | 0.1° |
| C02 | N01 | H15 | H16 | 120.0° | 180.0° |
| C02 | C07 | C06 | N08 | 180.0° | 179.9° |
| C02 | C07 | C06 | N10 | 180.0° | 180.0° |
| C02 | C07 | N08 | C09 | 179.9° | 180.0° |
| C07 | C02 | N01 | H15 | 180.0° | 0.0° |
| C07 | C02 | N01 | H16 | 60.0° | 180.0° |
| C07 | C06 | N10 | C11 | 179.9° | 180.0° |
| C07 | C06 | N10 | C09 | 0.0° | 0.0° |
| C06 | C07 | N08 | C09 | 0.1° | 0.0° |
| N10 | C06 | C07 | N08 | 0.0° | 0.0° |
| C06 | N10 | C11 | C09 | 179.8° | 179.9° |
| C06 | N10 | C09 | N08 | 0.1° | 0.0° |
| C06 | N10 | C09 | H2 | 179.9° | 179.9° |
| C06 | N10 | C11 | H3 | 26.9° | 33.9° |
| C06 | N10 | C11 | H4 | 145.5° | 153.9° |
| C07 | N08 | C09 | N10 | 0.1° | 0.0° |
| C07 | N08 | C09 | H2 | 179.9° | 180.0° |
| C11 | N10 | C09 | N08 | 180.0° | 180.0° |
| C11 | N10 | C09 | H2 | 0.0° | 0.0° |
| N10 | C11 | H3 | H4 | 117.8° | 120.0° |
| N10 | C11 | C12 | H5 | 151.6° | 55.9° |
| N10 | C09 | N08 | H2 | 180.0° | 180.0° |
| C09 | N10 | C11 | H3 | 152.9° | 146.1° |
| C09 | N10 | C11 | H4 | 34.3° | 26.1° |
| H3 | C11 | C12 | H5 | 87.7° | 175.9° |
| H4 | C11 | C12 | H5 | 30.9° | 64.1° |
| H5 | C12 | C13 | H6 | 58.4° | 59.9° |
| H5 | C12 | C13 | H7 | 178.4° | 60.0° |
| H5 | C12 | C13 | H8 | 61.6° | 180.0° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C16 | H11 | 173.0° | 60.0° |
| H9 | C15 | C16 | H12 | 55.0° | 180.0° |
| H10 | C15 | C16 | H11 | 67.8° | 180.0° |
| H10 | C15 | C16 | H12 | 174.2° | 60.0° |
