ZIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O6 | doub | 1.21Å | 1.24Å | |
| C14 | N6 | sing | 1.35Å | 1.33Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| O5 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | sing | 1.47Å | 1.45Å | |
| N3 | C3 | sing | 1.47Å | 1.45Å | |
| O4 | C10 | doub | 1.21Å | 1.24Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| C9 | N5 | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| N2 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C8 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C5 | sing | 1.46Å | 1.46Å | |
| N4 | C6 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | I3 | sing | 2.16Å | 69.57Å | |
| C7 | I1 | sing | 2.16Å | 72.05Å | |
| C11 | I2 | sing | 2.16Å | 67.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | O6 | 121.5° | 120.0° |
| C15 | C14 | N6 | 116.7° | 120.0° |
| C14 | C15 | H1 | 124.0° | 109.5° |
| C14 | C15 | H2 | 124.0° | 109.5° |
| C14 | C15 | I3 | 29.0° | 109.5° |
| O6 | C14 | N6 | 121.8° | 120.0° |
| C14 | N6 | C13 | 124.4° | 120.0° |
| C14 | N6 | H4 | 117.8° | 120.0° |
| N6 | C13 | C12 | 110.0° | 109.5° |
| C13 | N6 | H4 | 117.8° | 120.0° |
| N6 | C13 | H5 | 109.3° | 109.5° |
| N6 | C13 | H6 | 109.3° | 109.5° |
| C13 | C12 | O5 | 118.3° | 120.0° |
| C13 | C12 | N3 | 119.7° | 120.0° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| C12 | C13 | H6 | 109.3° | 109.4° |
| O5 | C12 | N3 | 122.0° | 120.0° |
| C12 | N3 | C2 | 128.2° | 120.9° |
| C12 | N3 | C3 | 120.8° | 120.8° |
| C2 | N3 | C3 | 111.0° | 118.3° |
| N3 | C2 | N2 | 105.3° | 108.0° |
| N3 | C2 | H7 | 110.5° | 109.7° |
| N3 | C2 | H8 | 110.5° | 109.7° |
| N3 | C3 | N1 | 105.1° | 108.3° |
| N3 | C3 | H23 | 110.6° | 109.8° |
| N3 | C3 | H24 | 110.6° | 109.7° |
| O4 | C10 | N5 | 121.7° | 120.0° |
| O4 | C10 | C11 | 121.3° | 120.0° |
| C2 | N2 | C8 | 126.0° | 120.8° |
| C2 | N2 | C1 | 114.2° | 118.3° |
| N2 | C2 | H7 | 110.5° | 109.8° |
| N2 | C2 | H8 | 110.5° | 109.8° |
| C3 | N1 | C4 | 123.5° | 120.8° |
| C3 | N1 | C1 | 110.2° | 118.4° |
| N1 | C3 | H23 | 110.5° | 109.7° |
| N1 | C3 | H24 | 110.5° | 109.6° |
| O1 | C4 | N1 | 122.7° | 120.0° |
| O1 | C4 | C5 | 118.5° | 120.0° |
| N5 | C9 | C8 | 111.1° | 109.5° |
| C9 | N5 | C10 | 121.4° | 120.0° |
| N5 | C9 | H9 | 109.1° | 109.4° |
| N5 | C9 | H10 | 109.0° | 109.5° |
| C9 | N5 | H11 | 119.3° | 120.0° |
| C9 | C8 | N2 | 119.5° | 120.0° |
| C9 | C8 | O3 | 118.7° | 120.0° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| C8 | C9 | H10 | 109.1° | 109.5° |
| N5 | C10 | C11 | 117.0° | 120.0° |
| C10 | N5 | H11 | 119.3° | 120.0° |
| C10 | C11 | H12 | 116.2° | 109.5° |
| C10 | C11 | H13 | 116.2° | 109.5° |
| C10 | C11 | I2 | 80.1° | 109.5° |
| C8 | N2 | C1 | 119.8° | 120.9° |
| N2 | C8 | O3 | 121.8° | 120.0° |
| N2 | C1 | N1 | 110.0° | 108.1° |
| N2 | C1 | H15 | 109.3° | 109.7° |
| N2 | C1 | H16 | 109.3° | 109.7° |
| C4 | N1 | C1 | 126.3° | 120.8° |
| N1 | C4 | C5 | 118.8° | 120.0° |
| N1 | C1 | H15 | 109.3° | 109.7° |
| N1 | C1 | H16 | 109.3° | 109.8° |
| C4 | C5 | N4 | 113.4° | 109.5° |
| C4 | C5 | H17 | 108.5° | 109.5° |
| C4 | C5 | H18 | 108.5° | 109.4° |
| C5 | N4 | C6 | 123.8° | 120.0° |
| N4 | C5 | H17 | 108.5° | 109.5° |
| N4 | C5 | H18 | 108.5° | 109.5° |
| C5 | N4 | H19 | 118.1° | 120.0° |
| N4 | C6 | C7 | 116.3° | 120.0° |
| N4 | C6 | O2 | 122.0° | 120.1° |
| C6 | N4 | H19 | 118.1° | 120.1° |
| C7 | C6 | O2 | 121.7° | 120.0° |
| C6 | C7 | H20 | 125.0° | 109.5° |
| C6 | C7 | H21 | 125.0° | 109.5° |
| C6 | C7 | I1 | 14.4° | 109.4° |
| H1 | C15 | H2 | 109.4° | 109.4° |
| H1 | C15 | I3 | 124.0° | 109.5° |
| H2 | C15 | I3 | 124.0° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.8° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | I2 | 116.2° | 109.5° |
| H13 | C11 | I2 | 116.2° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.7° |
| H17 | C5 | H18 | 109.5° | 109.5° |
| H20 | C7 | H21 | 109.4° | 109.5° |
| H20 | C7 | I1 | 125.0° | 109.5° |
| H21 | C7 | I1 | 125.0° | 109.4° |
| H23 | C3 | H24 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | O6 | N6 | 179.9° | 180.0° |
| C15 | C14 | N6 | C13 | 174.2° | 180.0° |
| C14 | C15 | H1 | H2 | 162.4° | 120.0° |
| C14 | C15 | H1 | I3 | 35.2° | 120.0° |
| C14 | C15 | H2 | I3 | 35.2° | 120.0° |
| C15 | C14 | N6 | H4 | 5.8° | 0.0° |
| O6 | C14 | N6 | C13 | 5.8° | 0.0° |
| O6 | C14 | C15 | H1 | 161.3° | 120.0° |
| O6 | C14 | C15 | H2 | 38.8° | 120.1° |
| O6 | C14 | N6 | H4 | 174.2° | 180.0° |
| O6 | C14 | C15 | I3 | 61.2° | 0.0° |
| C14 | N6 | C13 | H4 | 180.0° | 180.0° |
| C14 | N6 | C13 | C12 | 76.4° | 180.0° |
| N6 | C14 | C15 | H1 | 18.7° | 60.0° |
| N6 | C14 | C15 | H2 | 141.1° | 60.0° |
| C14 | N6 | C13 | H5 | 163.5° | 60.1° |
| C14 | N6 | C13 | H6 | 43.7° | 60.0° |
| N6 | C14 | C15 | I3 | 118.8° | 180.0° |
| N6 | C13 | C12 | H5 | 120.1° | 120.0° |
| N6 | C13 | C12 | H6 | 120.1° | 120.0° |
| N6 | C13 | C12 | O5 | 8.6° | 0.0° |
| N6 | C13 | C12 | N3 | 168.8° | 180.0° |
| N6 | C13 | H5 | H6 | 119.7° | 120.0° |
| C13 | C12 | O5 | N3 | 177.3° | 179.9° |
| C13 | C12 | N3 | C2 | 10.7° | 180.0° |
| C13 | C12 | N3 | C3 | 170.2° | 0.2° |
| C12 | C13 | N6 | H4 | 103.6° | 0.0° |
| C12 | C13 | H5 | H6 | 119.8° | 120.0° |
| O5 | C12 | N3 | C2 | 166.5° | 0.1° |
| O5 | C12 | N3 | C3 | 12.5° | 179.7° |
| O5 | C12 | C13 | H5 | 128.7° | 119.9° |
| O5 | C12 | C13 | H6 | 111.5° | 120.0° |
| C12 | N3 | C2 | C3 | 179.1° | 179.8° |
| C12 | N3 | C2 | N2 | 115.7° | 130.3° |
| C12 | N3 | C3 | N1 | 110.6° | 130.4° |
| N3 | C12 | C13 | H5 | 48.7° | 60.0° |
| N3 | C12 | C13 | H6 | 71.2° | 60.1° |
| C12 | N3 | C2 | H7 | 3.7° | 110.0° |
| C12 | N3 | C2 | H8 | 125.0° | 10.7° |
| C12 | N3 | C3 | H23 | 130.1° | 10.7° |
| C12 | N3 | C3 | H24 | 8.7° | 110.0° |
| N3 | C2 | N2 | H7 | 119.3° | 119.6° |
| N3 | C2 | N2 | H8 | 119.3° | 119.6° |
| C2 | N3 | C3 | N1 | 68.7° | 49.4° |
| N3 | C2 | N2 | C8 | 126.6° | 130.3° |
| N3 | C2 | N2 | C1 | 55.1° | 49.7° |
| N3 | C2 | H7 | H8 | 121.9° | 120.6° |
| C2 | N3 | C3 | H23 | 50.7° | 169.1° |
| C2 | N3 | C3 | H24 | 172.0° | 70.2° |
| C3 | N3 | C2 | N2 | 63.5° | 49.4° |
| N3 | C3 | N1 | H23 | 119.3° | 119.8° |
| N3 | C3 | N1 | H24 | 119.3° | 119.7° |
| N3 | C3 | N1 | C4 | 116.2° | 130.4° |
| N3 | C3 | N1 | C1 | 63.1° | 49.4° |
| C3 | N3 | C2 | H7 | 177.2° | 70.2° |
| C3 | N3 | C2 | H8 | 55.9° | 169.1° |
| N3 | C3 | H23 | H24 | 122.1° | 120.7° |
| O4 | C10 | N5 | C9 | 4.7° | 0.0° |
| O4 | C10 | N5 | C11 | 178.8° | 180.0° |
| O4 | C10 | N5 | H11 | 175.3° | 180.0° |
| O4 | C10 | C11 | H12 | 79.6° | 120.0° |
| O4 | C10 | C11 | H13 | 51.4° | 120.0° |
| O4 | C10 | C11 | I2 | 165.9° | 0.0° |
| C2 | N2 | C8 | C9 | 17.0° | 180.0° |
| C2 | N2 | C8 | C1 | 178.2° | 180.0° |
| C2 | N2 | C1 | N1 | 53.2° | 49.7° |
| C2 | N2 | C8 | O3 | 166.8° | 0.0° |
| N2 | C2 | H7 | H8 | 121.9° | 120.8° |
| C2 | N2 | C1 | H15 | 173.3° | 69.9° |
| C2 | N2 | C1 | H16 | 66.8° | 169.4° |
| C3 | N1 | C4 | O1 | 0.4° | 179.8° |
| C3 | N1 | C1 | N2 | 56.3° | 49.5° |
| C3 | N1 | C4 | C1 | 179.1° | 179.8° |
| C3 | N1 | C4 | C5 | 179.2° | 0.1° |
| C3 | N1 | C1 | H15 | 176.4° | 70.1° |
| C3 | N1 | C1 | H16 | 63.7° | 169.2° |
| N1 | C3 | H23 | H24 | 122.0° | 120.4° |
| O1 | C4 | N1 | C5 | 179.6° | 179.9° |
| O1 | C4 | N1 | C1 | 178.8° | 0.1° |
| O1 | C4 | C5 | N4 | 3.0° | 0.1° |
| O1 | C4 | C5 | H17 | 123.5° | 119.9° |
| O1 | C4 | C5 | H18 | 117.6° | 120.1° |
| N5 | C9 | C8 | H9 | 120.3° | 120.0° |
| N5 | C9 | C8 | H10 | 120.3° | 120.0° |
| C9 | N5 | C10 | H11 | 180.0° | 180.0° |
| C9 | N5 | C10 | C11 | 174.1° | 180.0° |
| N5 | C9 | C8 | N2 | 170.7° | 180.0° |
| N5 | C9 | C8 | O3 | 5.6° | 0.0° |
| N5 | C9 | H9 | H10 | 119.2° | 119.9° |
| C8 | C9 | N5 | C10 | 72.5° | 180.0° |
| C9 | C8 | N2 | O3 | 176.3° | 180.0° |
| C9 | C8 | N2 | C1 | 161.2° | 0.0° |
| C8 | C9 | H9 | H10 | 119.2° | 120.1° |
| C8 | C9 | N5 | H11 | 107.5° | 0.0° |
| C10 | N5 | C9 | H9 | 167.2° | 60.0° |
| C10 | N5 | C9 | H10 | 47.7° | 60.0° |
| N5 | C10 | C11 | H12 | 99.2° | 60.0° |
| N5 | C10 | C11 | H13 | 129.8° | 60.0° |
| N5 | C10 | C11 | I2 | 15.3° | 180.0° |
| C11 | C10 | N5 | H11 | 5.9° | 0.0° |
| C10 | C11 | H12 | H13 | 134.1° | 120.0° |
| C10 | C11 | H12 | I2 | 91.7° | 120.0° |
| C10 | C11 | H13 | I2 | 91.7° | 120.0° |
| C8 | N2 | C1 | N1 | 128.4° | 130.3° |
| C8 | N2 | C2 | H7 | 7.3° | 110.1° |
| C8 | N2 | C2 | H8 | 114.0° | 10.7° |
| N2 | C8 | C9 | H9 | 50.5° | 60.0° |
| N2 | C8 | C9 | H10 | 69.0° | 60.0° |
| C8 | N2 | C1 | H15 | 8.3° | 110.1° |
| C8 | N2 | C1 | H16 | 111.6° | 10.5° |
| N2 | C1 | N1 | C4 | 122.9° | 130.3° |
| N2 | C1 | N1 | H15 | 120.1° | 119.6° |
| N2 | C1 | N1 | H16 | 120.1° | 119.7° |
| C1 | N2 | C8 | O3 | 15.0° | 180.0° |
| C1 | N2 | C2 | H7 | 174.4° | 69.9° |
| C1 | N2 | C2 | H8 | 64.3° | 169.3° |
| N2 | C1 | H15 | H16 | 119.7° | 120.6° |
| N1 | C4 | C5 | N4 | 177.4° | 180.0° |
| C4 | N1 | C1 | H15 | 2.8° | 110.1° |
| C4 | N1 | C1 | H16 | 117.0° | 10.6° |
| N1 | C4 | C5 | H17 | 56.8° | 60.0° |
| N1 | C4 | C5 | H18 | 62.0° | 60.0° |
| C4 | N1 | C3 | H23 | 124.5° | 10.7° |
| C4 | N1 | C3 | H24 | 3.2° | 109.9° |
| C1 | N1 | C4 | C5 | 1.6° | 180.0° |
| N1 | C1 | H15 | H16 | 119.7° | 120.7° |
| C1 | N1 | C3 | H23 | 56.2° | 169.2° |
| C1 | N1 | C3 | H24 | 177.6° | 70.3° |
| C4 | C5 | N4 | H17 | 120.6° | 120.0° |
| C4 | C5 | N4 | H18 | 120.6° | 120.0° |
| C4 | C5 | N4 | C6 | 71.4° | 180.0° |
| C4 | C5 | H17 | H18 | 118.2° | 120.0° |
| C4 | C5 | N4 | H19 | 108.6° | 0.0° |
| O3 | C8 | C9 | H9 | 125.9° | 120.0° |
| O3 | C8 | C9 | H10 | 114.6° | 120.0° |
| C5 | N4 | C6 | H19 | 180.0° | 180.0° |
| C5 | N4 | C6 | C7 | 176.5° | 180.0° |
| C5 | N4 | C6 | O2 | 3.8° | 0.0° |
| N4 | C5 | H17 | H18 | 118.2° | 120.0° |
| N4 | C6 | C7 | O2 | 179.7° | 180.0° |
| C6 | N4 | C5 | H17 | 168.0° | 60.0° |
| C6 | N4 | C5 | H18 | 49.2° | 60.0° |
| N4 | C6 | C7 | H20 | 120.8° | 60.0° |
| N4 | C6 | C7 | H21 | 49.1° | 60.0° |
| N4 | C6 | C7 | I1 | 144.2° | 180.0° |
| C7 | C6 | N4 | H19 | 3.5° | 0.0° |
| C6 | C7 | H20 | H21 | 171.2° | 120.0° |
| C6 | C7 | H20 | I1 | 17.5° | 120.0° |
| C6 | C7 | H21 | I1 | 17.5° | 120.0° |
| O2 | C6 | N4 | H19 | 176.2° | 180.0° |
| O2 | C6 | C7 | H20 | 58.9° | 120.0° |
| O2 | C6 | C7 | H21 | 131.2° | 120.0° |
| O2 | C6 | C7 | I1 | 36.1° | 0.0° |
| H1 | C15 | H2 | I3 | 162.4° | 120.0° |
| H4 | N6 | C13 | H5 | 16.5° | 120.0° |
| H4 | N6 | C13 | H6 | 136.3° | 120.0° |
| H9 | C9 | N5 | H11 | 12.8° | 120.0° |
| H10 | C9 | N5 | H11 | 132.3° | 120.0° |
| H12 | C11 | H13 | I2 | 134.1° | 120.0° |
| H17 | C5 | N4 | H19 | 12.0° | 120.0° |
| H18 | C5 | N4 | H19 | 130.8° | 120.0° |
| H20 | C7 | H21 | I1 | 171.2° | 120.0° |
