IY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.34Å | 1.33Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| N19 | C20 | sing | 1.46Å | 1.49Å | |
| N19 | C17 | sing | 1.35Å | 1.46Å | |
| C02 | C17 | sing | 1.48Å | 1.54Å | |
| C02 | N03 | sing | 1.40Å | 1.47Å | |
| C20 | C22 | sing | 1.51Å | 1.61Å | |
| C17 | O18 | doub | 1.22Å | 1.20Å | |
| O05 | C04 | doub | 1.22Å | 1.20Å | |
| C22 | O23 | doub | 1.21Å | 1.23Å | |
| C22 | O24 | sing | 1.34Å | 1.45Å | |
| N03 | C04 | sing | 1.35Å | 1.45Å | |
| C04 | C06 | sing | 1.47Å | 1.54Å | |
| O24 | C25 | sing | 1.45Å | 1.43Å | |
| C06 | C07 | doub | 1.35Å | 1.38Å | Aromatic |
| C06 | N16 | sing | 1.33Å | 1.34Å | Aromatic |
| C07 | S08 | sing | 1.71Å | 1.75Å | Aromatic |
| N16 | C09 | doub | 1.30Å | 1.35Å | Aromatic |
| C09 | S08 | sing | 1.76Å | 1.75Å | Aromatic |
| C09 | C10 | sing | 1.48Å | 1.41Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N03 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C17 | 135.5° | 120.0° |
| C01 | C02 | N03 | 134.1° | 120.0° |
| C02 | C01 | H7 | 120.0° | 120.0° |
| C02 | C01 | H8 | 120.0° | 120.0° |
| C21 | C20 | N19 | 103.6° | 109.5° |
| C21 | C20 | C22 | 112.8° | 109.5° |
| C21 | C20 | H3 | 109.1° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | N19 | C17 | 120.0° | 120.0° |
| N19 | C20 | C22 | 113.2° | 109.5° |
| N19 | C20 | H3 | 109.8° | 109.5° |
| C20 | N19 | H13 | 120.0° | 120.1° |
| N19 | C17 | C02 | 123.2° | 120.0° |
| N19 | C17 | O18 | 118.5° | 120.0° |
| C17 | N19 | H13 | 120.0° | 120.0° |
| C17 | C02 | N03 | 90.2° | 120.0° |
| C02 | C17 | O18 | 118.3° | 120.0° |
| C02 | N03 | C04 | 122.7° | 120.0° |
| C02 | N03 | H9 | 118.7° | 120.0° |
| C20 | C22 | O23 | 121.2° | 120.0° |
| C20 | C22 | O24 | 120.8° | 120.0° |
| C22 | C20 | H3 | 108.2° | 109.4° |
| O05 | C04 | N03 | 122.2° | 120.0° |
| O05 | C04 | C06 | 123.3° | 120.0° |
| O23 | C22 | O24 | 118.1° | 120.0° |
| C22 | O24 | C25 | 117.6° | 117.0° |
| N03 | C04 | C06 | 114.5° | 120.0° |
| C04 | N03 | H9 | 118.6° | 120.0° |
| C04 | C06 | C07 | 120.7° | 122.5° |
| C04 | C06 | N16 | 121.2° | 122.4° |
| O24 | C25 | H14 | 109.5° | 109.5° |
| O24 | C25 | H15 | 109.5° | 109.4° |
| O24 | C25 | H16 | 109.5° | 109.4° |
| C07 | C06 | N16 | 118.1° | 115.1° |
| C06 | C07 | S08 | 103.9° | 109.1° |
| C06 | C07 | H10 | 128.0° | 125.4° |
| C06 | N16 | C09 | 116.4° | 115.8° |
| C07 | S08 | C09 | 95.6° | 90.6° |
| S08 | C07 | H10 | 128.0° | 125.5° |
| N16 | C09 | S08 | 106.0° | 109.3° |
| N16 | C09 | C10 | 128.7° | 125.3° |
| S08 | C09 | C10 | 125.2° | 125.3° |
| C09 | C10 | C11 | 121.8° | 120.6° |
| C09 | C10 | C15 | 119.5° | 120.5° |
| C10 | C11 | C12 | 120.4° | 118.3° |
| C11 | C10 | C15 | 118.7° | 118.9° |
| C10 | C11 | H11 | 119.7° | 120.8° |
| C11 | C12 | C13 | 117.7° | 119.3° |
| C12 | C11 | H11 | 119.8° | 120.8° |
| C11 | C12 | H12 | 121.2° | 120.4° |
| C10 | C15 | N14 | 120.6° | 120.6° |
| C10 | C15 | H2 | 119.7° | 119.8° |
| C12 | C13 | N14 | 121.2° | 121.0° |
| C12 | C13 | H1 | 119.4° | 119.5° |
| C13 | C12 | H12 | 121.1° | 120.3° |
| C15 | N14 | C13 | 121.4° | 121.9° |
| N14 | C15 | H2 | 119.7° | 119.7° |
| N14 | C13 | H1 | 119.4° | 119.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.5° |
| H5 | C21 | H6 | 109.5° | 109.4° |
| H7 | C01 | H8 | 120.0° | 120.0° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C17 | N19 | 5.4° | 0.0° |
| C01 | C02 | C17 | N03 | 175.5° | 180.0° |
| C01 | C02 | C17 | O18 | 177.6° | 180.0° |
| C01 | C02 | N03 | C04 | 8.8° | 121.1° |
| C02 | C01 | H7 | H8 | 180.0° | 180.0° |
| C01 | C02 | N03 | H9 | 171.3° | 58.9° |
| C21 | C20 | N19 | C22 | 122.5° | 120.0° |
| C21 | C20 | N19 | H3 | 116.5° | 120.0° |
| C21 | C20 | N19 | C17 | 180.0° | 85.0° |
| C21 | C20 | C22 | H3 | 120.9° | 120.0° |
| C21 | C20 | C22 | O23 | 109.9° | 120.0° |
| C21 | C20 | C22 | O24 | 70.2° | 60.0° |
| C20 | C21 | H4 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C21 | C20 | N19 | H13 | 0.0° | 95.0° |
| C20 | N19 | C17 | H13 | 180.0° | 180.0° |
| C20 | N19 | C17 | C02 | 179.3° | 180.0° |
| N19 | C20 | C22 | H3 | 122.0° | 120.1° |
| C20 | N19 | C17 | O18 | 3.7° | 0.0° |
| N19 | C20 | C22 | O23 | 7.3° | 0.0° |
| N19 | C20 | C22 | O24 | 172.7° | 180.0° |
| N19 | C20 | C21 | H4 | 180.0° | 60.0° |
| N19 | C20 | C21 | H5 | 60.0° | 179.9° |
| N19 | C20 | C21 | H6 | 60.0° | 60.0° |
| N19 | C17 | C02 | O18 | 177.0° | 180.0° |
| N19 | C17 | C02 | N03 | 179.1° | 180.0° |
| C17 | N19 | C20 | C22 | 57.5° | 155.0° |
| C17 | N19 | C20 | H3 | 63.5° | 35.0° |
| C17 | C02 | N03 | C04 | 175.7° | 58.9° |
| C17 | C02 | C01 | H7 | 173.7° | 174.7° |
| C17 | C02 | C01 | H8 | 6.3° | 5.3° |
| C02 | C17 | N19 | H13 | 0.6° | 0.0° |
| C17 | C02 | N03 | H9 | 4.3° | 121.1° |
| N03 | C02 | C17 | O18 | 2.1° | 0.0° |
| C02 | N03 | C04 | O05 | 2.6° | 4.9° |
| C02 | N03 | C04 | H9 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 179.3° | 175.1° |
| N03 | C02 | C01 | H7 | 0.0° | 5.2° |
| N03 | C02 | C01 | H8 | 180.0° | 174.7° |
| C20 | C22 | O23 | O24 | 180.0° | 179.9° |
| C20 | C22 | O24 | C25 | 140.0° | 180.0° |
| C22 | C20 | C21 | H4 | 57.3° | 180.0° |
| C22 | C20 | C21 | H5 | 62.7° | 60.0° |
| C22 | C20 | C21 | H6 | 177.3° | 60.0° |
| C22 | C20 | N19 | H13 | 122.4° | 25.0° |
| O18 | C17 | N19 | H13 | 176.4° | 180.0° |
| O05 | C04 | N03 | C06 | 178.1° | 180.0° |
| O05 | C04 | C06 | C07 | 11.5° | 0.1° |
| O05 | C04 | C06 | N16 | 169.2° | 179.7° |
| O05 | C04 | N03 | H9 | 177.4° | 175.2° |
| O23 | C22 | O24 | C25 | 40.0° | 0.1° |
| O23 | C22 | C20 | H3 | 129.3° | 120.1° |
| O24 | C22 | C20 | H3 | 50.7° | 60.0° |
| C22 | O24 | C25 | H14 | 180.0° | 180.0° |
| C22 | O24 | C25 | H15 | 60.0° | 59.9° |
| C22 | O24 | C25 | H16 | 60.0° | 60.0° |
| N03 | C04 | C06 | C07 | 170.4° | 179.9° |
| N03 | C04 | C06 | N16 | 8.9° | 0.3° |
| C04 | C06 | C07 | N16 | 179.4° | 179.7° |
| C04 | C06 | C07 | S08 | 178.3° | 180.0° |
| C04 | C06 | N16 | C09 | 179.3° | 179.8° |
| C04 | C06 | C07 | H10 | 1.8° | 0.1° |
| C06 | C04 | N03 | H9 | 0.8° | 4.8° |
| O24 | C25 | H14 | H15 | 120.0° | 120.0° |
| O24 | C25 | H14 | H16 | 120.0° | 119.9° |
| O24 | C25 | H15 | H16 | 120.0° | 119.9° |
| C06 | C07 | S08 | H10 | 180.0° | 179.9° |
| C07 | C06 | N16 | C09 | 1.3° | 0.5° |
| C06 | C07 | S08 | C09 | 2.1° | 0.0° |
| N16 | C06 | C07 | S08 | 2.3° | 0.3° |
| C06 | N16 | C09 | S08 | 0.5° | 0.4° |
| C06 | N16 | C09 | C10 | 177.1° | 179.8° |
| N16 | C06 | C07 | H10 | 177.7° | 179.8° |
| C07 | S08 | C09 | N16 | 1.6° | 0.2° |
| C07 | S08 | C09 | C10 | 178.4° | 180.0° |
| N16 | C09 | S08 | C10 | 176.8° | 179.8° |
| N16 | C09 | C10 | C11 | 18.2° | 179.4° |
| N16 | C09 | C10 | C15 | 160.3° | 0.2° |
| S08 | C09 | C10 | C11 | 165.7° | 0.3° |
| S08 | C09 | C10 | C15 | 15.8° | 180.0° |
| C09 | S08 | C07 | H10 | 177.9° | 179.9° |
| C09 | C10 | C11 | C15 | 178.5° | 179.7° |
| C09 | C10 | C11 | C12 | 178.2° | 179.7° |
| C09 | C10 | C15 | N14 | 179.2° | 180.0° |
| C09 | C10 | C15 | H2 | 0.8° | 0.0° |
| C09 | C10 | C11 | H11 | 1.8° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C15 | N14 | 0.7° | 0.3° |
| C11 | C10 | C15 | H2 | 179.3° | 179.7° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H1 | 179.9° | 179.7° |
| C10 | C15 | N14 | H2 | 180.0° | 180.0° |
| C10 | C15 | N14 | C13 | 1.4° | 0.6° |
| C15 | C10 | C11 | H11 | 179.7° | 180.0° |
| C12 | C13 | N14 | C15 | 1.1° | 0.5° |
| C12 | C13 | N14 | H1 | 180.0° | 179.5° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| C15 | N14 | C13 | H1 | 178.9° | 180.0° |
| C13 | N14 | C15 | H2 | 178.6° | 179.5° |
| N14 | C13 | C12 | H12 | 179.9° | 179.8° |
| H1 | C13 | C12 | H12 | 0.1° | 0.3° |
| H3 | C20 | C21 | H4 | 63.1° | 60.0° |
| H3 | C20 | C21 | H5 | 176.9° | 60.0° |
| H3 | C20 | C21 | H6 | 56.9° | 179.9° |
| H3 | C20 | N19 | H13 | 116.5° | 144.9° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
