KRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C13 | doub | 1.21Å | 1.25Å | |
| O4 | C12 | doub | 1.21Å | 1.27Å | |
| C13 | O7 | sing | 1.34Å | 1.27Å | |
| C13 | C9 | sing | 1.51Å | 1.54Å | |
| C12 | O5 | sing | 1.34Å | 1.25Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | N4 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| N4 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N2 | C4 | sing | 1.35Å | 1.33Å | |
| N2 | C5 | sing | 1.46Å | 1.46Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N3 | C7 | sing | 1.46Å | 1.45Å | |
| C5 | C14 | sing | 1.51Å | 1.54Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C15 | sing | 1.48Å | 1.51Å | |
| C14 | O9 | doub | 1.21Å | 1.26Å | |
| C14 | O8 | sing | 1.34Å | 1.25Å | |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | I1 | sing | 2.10Å | 2.09Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| O5 | H19 | sing | 0.97Å | 0.95Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å | |
| O8 | H21 | sing | 0.97Å | 0.95Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C13 | O7 | 125.9° | 120.0° |
| O6 | C13 | C9 | 115.1° | 120.0° |
| O4 | C12 | O5 | 123.8° | 120.0° |
| O4 | C12 | C11 | 118.4° | 120.0° |
| O7 | C13 | C9 | 119.1° | 120.0° |
| C13 | O7 | H20 | 109.5° | 117.0° |
| C13 | C9 | C10 | 109.4° | 109.4° |
| C13 | C9 | N4 | 110.1° | 109.5° |
| C13 | C9 | H14 | 107.8° | 109.5° |
| O5 | C12 | C11 | 117.8° | 120.0° |
| C12 | O5 | H19 | 109.5° | 117.0° |
| C12 | C11 | C10 | 114.8° | 109.5° |
| C12 | C11 | H17 | 108.1° | 109.4° |
| C12 | C11 | H18 | 108.2° | 109.5° |
| C11 | C10 | C9 | 111.2° | 109.5° |
| C11 | C10 | H15 | 109.0° | 109.5° |
| C11 | C10 | H16 | 109.0° | 109.5° |
| C10 | C11 | H17 | 108.1° | 109.5° |
| C10 | C11 | H18 | 108.1° | 109.5° |
| C10 | C9 | N4 | 112.8° | 109.5° |
| C10 | C9 | H14 | 107.7° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.5° |
| C9 | C10 | H16 | 109.1° | 109.5° |
| C9 | N4 | C8 | 121.8° | 120.0° |
| C9 | N4 | H13 | 119.1° | 120.0° |
| N4 | C9 | H14 | 108.8° | 109.5° |
| C2 | C3 | C4 | 115.6° | 109.5° |
| C3 | C2 | N1 | 118.0° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.4° |
| C3 | C2 | H3 | 107.3° | 109.5° |
| C2 | C3 | H4 | 107.9° | 109.5° |
| C2 | C3 | H5 | 107.9° | 109.5° |
| C3 | C4 | N2 | 116.5° | 120.0° |
| C3 | C4 | O2 | 121.4° | 120.0° |
| C4 | C3 | H4 | 107.9° | 109.4° |
| C4 | C3 | H5 | 107.9° | 109.5° |
| O3 | C8 | N4 | 121.6° | 120.0° |
| O3 | C8 | N3 | 122.3° | 119.9° |
| N4 | C8 | N3 | 116.0° | 120.0° |
| C8 | N4 | H13 | 119.1° | 120.0° |
| C8 | N3 | C7 | 120.9° | 120.0° |
| C8 | N3 | H12 | 119.6° | 119.9° |
| C2 | N1 | C1 | 122.8° | 120.0° |
| C2 | N1 | H1 | 118.6° | 120.0° |
| N1 | C2 | H2 | 107.3° | 109.5° |
| N1 | C2 | H3 | 107.3° | 109.5° |
| C4 | N2 | C5 | 125.4° | 120.0° |
| N2 | C4 | O2 | 122.1° | 120.0° |
| C4 | N2 | H6 | 117.3° | 120.0° |
| N2 | C5 | C6 | 110.0° | 109.5° |
| N2 | C5 | C14 | 110.2° | 109.5° |
| C5 | N2 | H6 | 117.3° | 120.0° |
| N2 | C5 | H7 | 110.2° | 109.5° |
| C5 | C6 | C7 | 113.2° | 109.5° |
| C6 | C5 | C14 | 107.9° | 109.5° |
| C6 | C5 | H7 | 109.3° | 109.4° |
| C5 | C6 | H8 | 108.5° | 109.4° |
| C5 | C6 | H9 | 108.6° | 109.5° |
| C6 | C7 | N3 | 108.7° | 109.4° |
| C7 | C6 | H8 | 108.5° | 109.5° |
| C7 | C6 | H9 | 108.5° | 109.5° |
| C6 | C7 | H10 | 109.7° | 109.4° |
| C6 | C7 | H11 | 109.6° | 109.5° |
| N3 | C7 | H10 | 109.7° | 109.5° |
| N3 | C7 | H11 | 109.7° | 109.5° |
| C7 | N3 | H12 | 119.5° | 120.1° |
| C5 | C14 | O9 | 116.3° | 120.0° |
| C5 | C14 | O8 | 117.8° | 120.0° |
| C14 | C5 | H7 | 109.2° | 109.5° |
| N1 | C1 | O1 | 122.0° | 120.0° |
| N1 | C1 | C15 | 118.1° | 120.0° |
| C1 | N1 | H1 | 118.6° | 120.0° |
| O1 | C1 | C15 | 119.8° | 120.0° |
| C1 | C15 | C20 | 125.3° | 120.2° |
| C1 | C15 | C16 | 116.2° | 120.1° |
| O9 | C14 | O8 | 125.9° | 120.0° |
| C14 | O8 | H21 | 109.5° | 117.0° |
| C20 | C15 | C16 | 118.4° | 119.7° |
| C15 | C20 | C19 | 120.6° | 119.9° |
| C15 | C20 | H25 | 119.7° | 120.0° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H22 | 119.3° | 120.1° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C20 | C19 | H24 | 120.1° | 119.9° |
| C19 | C20 | H25 | 119.7° | 120.1° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C17 | C16 | H22 | 119.3° | 120.0° |
| C16 | C17 | H23 | 120.3° | 119.9° |
| C19 | C18 | C17 | 120.6° | 120.3° |
| C19 | C18 | I1 | 120.5° | 119.9° |
| C18 | C19 | H24 | 120.1° | 119.9° |
| C17 | C18 | I1 | 118.9° | 119.8° |
| C18 | C17 | H23 | 120.3° | 119.9° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C13 | O7 | C9 | 178.2° | 180.0° |
| O6 | C13 | C9 | C10 | 82.9° | 120.0° |
| O6 | C13 | C9 | N4 | 152.6° | 0.0° |
| O6 | C13 | C9 | H14 | 34.0° | 120.0° |
| O6 | C13 | O7 | H20 | 0.0° | 0.0° |
| O4 | C12 | O5 | C11 | 179.0° | 180.0° |
| O4 | C12 | C11 | C10 | 22.5° | 0.0° |
| O4 | C12 | C11 | H17 | 98.3° | 120.0° |
| O4 | C12 | C11 | H18 | 143.3° | 120.0° |
| O4 | C12 | O5 | H19 | 0.0° | 0.0° |
| O7 | C13 | C9 | C10 | 95.5° | 60.0° |
| O7 | C13 | C9 | N4 | 29.0° | 180.0° |
| O7 | C13 | C9 | H14 | 147.6° | 60.0° |
| C13 | C9 | C10 | C11 | 65.6° | 175.0° |
| C13 | C9 | C10 | N4 | 122.9° | 120.0° |
| C13 | C9 | C10 | H14 | 116.9° | 120.0° |
| C13 | C9 | N4 | H14 | 117.9° | 120.0° |
| C13 | C9 | N4 | C8 | 56.3° | 85.0° |
| C13 | C9 | N4 | H13 | 123.7° | 95.0° |
| C13 | C9 | C10 | H15 | 174.2° | 65.0° |
| C13 | C9 | C10 | H16 | 54.7° | 55.0° |
| C9 | C13 | O7 | H20 | 178.2° | 180.0° |
| O5 | C12 | C11 | C10 | 158.5° | 180.0° |
| O5 | C12 | C11 | H17 | 80.8° | 60.0° |
| O5 | C12 | C11 | H18 | 37.7° | 60.0° |
| C12 | C11 | C10 | H17 | 120.8° | 120.0° |
| C12 | C11 | C10 | H18 | 120.8° | 120.0° |
| C12 | C11 | C10 | C9 | 168.1° | 180.0° |
| C12 | C11 | C10 | H15 | 71.6° | 60.0° |
| C12 | C11 | C10 | H16 | 47.8° | 60.0° |
| C12 | C11 | H17 | H18 | 117.6° | 120.0° |
| C11 | C12 | O5 | H19 | 178.9° | 180.0° |
| C11 | C10 | C9 | H15 | 120.3° | 120.0° |
| C11 | C10 | C9 | H16 | 120.3° | 120.0° |
| C11 | C10 | C9 | N4 | 57.4° | 65.0° |
| C11 | C10 | C9 | H14 | 177.5° | 55.0° |
| C11 | C10 | H15 | H16 | 119.2° | 120.0° |
| C10 | C11 | H17 | H18 | 117.6° | 120.0° |
| C10 | C9 | N4 | H14 | 119.5° | 120.0° |
| C10 | C9 | N4 | C8 | 178.9° | 155.0° |
| C10 | C9 | N4 | H13 | 1.1° | 25.0° |
| C9 | C10 | H15 | H16 | 119.2° | 120.0° |
| C9 | C10 | C11 | H17 | 47.4° | 60.0° |
| C9 | C10 | C11 | H18 | 71.1° | 60.0° |
| C9 | N4 | C8 | O3 | 9.5° | 0.0° |
| C9 | N4 | C8 | H13 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 172.3° | 180.0° |
| N4 | C9 | C10 | H15 | 62.9° | 55.0° |
| N4 | C9 | C10 | H16 | 177.6° | 175.0° |
| C2 | C3 | C4 | H4 | 120.9° | 120.0° |
| C2 | C3 | C4 | H5 | 120.9° | 120.0° |
| C3 | C2 | N1 | H2 | 121.2° | 120.0° |
| C3 | C2 | N1 | H3 | 121.2° | 120.0° |
| C2 | C3 | C4 | N2 | 146.3° | 180.0° |
| C2 | C3 | C4 | O2 | 31.1° | 0.0° |
| C3 | C2 | N1 | C1 | 54.1° | 180.0° |
| C3 | C2 | N1 | H1 | 125.9° | 0.0° |
| C3 | C2 | H2 | H3 | 116.1° | 120.0° |
| C2 | C3 | H4 | H5 | 117.2° | 120.0° |
| C4 | C3 | C2 | N1 | 21.5° | 180.0° |
| C3 | C4 | N2 | O2 | 177.4° | 180.0° |
| C3 | C4 | N2 | C5 | 179.8° | 180.0° |
| C4 | C3 | C2 | H2 | 142.7° | 60.0° |
| C4 | C3 | C2 | H3 | 99.8° | 60.0° |
| C4 | C3 | H4 | H5 | 117.2° | 120.0° |
| C3 | C4 | N2 | H6 | 0.2° | 0.0° |
| O3 | C8 | N4 | N3 | 178.2° | 179.9° |
| O3 | C8 | N3 | C7 | 2.3° | 0.1° |
| O3 | C8 | N3 | H12 | 177.7° | 180.0° |
| O3 | C8 | N4 | H13 | 170.5° | 180.0° |
| N4 | C8 | N3 | C7 | 179.6° | 180.0° |
| N4 | C8 | N3 | H12 | 0.4° | 0.0° |
| C8 | N4 | C9 | H14 | 61.6° | 35.0° |
| C8 | N3 | C7 | C6 | 85.2° | 180.0° |
| C8 | N3 | C7 | H12 | 180.0° | 180.0° |
| C8 | N3 | C7 | H10 | 34.7° | 60.1° |
| C8 | N3 | C7 | H11 | 154.9° | 60.0° |
| N3 | C8 | N4 | H13 | 7.7° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | O1 | 4.6° | 0.0° |
| C2 | N1 | C1 | C15 | 170.9° | 179.8° |
| N1 | C2 | H2 | H3 | 116.1° | 120.1° |
| N1 | C2 | C3 | H4 | 142.4° | 60.0° |
| N1 | C2 | C3 | H5 | 99.4° | 60.0° |
| C4 | N2 | C5 | H6 | 180.0° | 180.0° |
| C4 | N2 | C5 | C6 | 178.3° | 155.0° |
| C4 | N2 | C5 | C14 | 59.5° | 85.0° |
| N2 | C4 | C3 | H4 | 92.8° | 60.0° |
| N2 | C4 | C3 | H5 | 25.4° | 60.0° |
| C4 | N2 | C5 | H7 | 61.1° | 35.1° |
| C5 | N2 | C4 | O2 | 2.8° | 0.1° |
| N2 | C5 | C6 | C14 | 120.2° | 120.0° |
| N2 | C5 | C6 | H7 | 121.2° | 120.0° |
| N2 | C5 | C6 | C7 | 178.0° | 65.0° |
| N2 | C5 | C14 | H7 | 121.2° | 120.0° |
| N2 | C5 | C14 | O9 | 36.0° | 0.0° |
| N2 | C5 | C14 | O8 | 144.2° | 180.0° |
| N2 | C5 | C6 | H8 | 61.5° | 55.0° |
| N2 | C5 | C6 | H9 | 57.4° | 175.0° |
| O2 | C4 | C3 | H4 | 89.8° | 120.0° |
| O2 | C4 | C3 | H5 | 152.0° | 120.0° |
| O2 | C4 | N2 | H6 | 177.2° | 180.0° |
| C5 | C6 | C7 | H8 | 120.5° | 119.9° |
| C5 | C6 | C7 | H9 | 120.6° | 120.0° |
| C5 | C6 | C7 | N3 | 69.5° | 180.0° |
| C6 | C5 | C14 | H7 | 118.6° | 119.9° |
| C6 | C5 | C14 | O9 | 84.1° | 120.0° |
| C6 | C5 | C14 | O8 | 95.6° | 60.0° |
| C6 | C5 | N2 | H6 | 1.8° | 25.0° |
| C5 | C6 | H8 | H9 | 118.3° | 120.0° |
| C5 | C6 | C7 | H10 | 170.6° | 60.1° |
| C5 | C6 | C7 | H11 | 50.4° | 60.0° |
| C6 | C7 | N3 | H10 | 119.9° | 119.9° |
| C6 | C7 | N3 | H11 | 119.9° | 120.0° |
| C7 | C6 | C5 | C14 | 57.7° | 175.0° |
| C7 | C6 | C5 | H7 | 60.8° | 55.0° |
| C7 | C6 | H8 | H9 | 118.3° | 120.0° |
| C6 | C7 | H10 | H11 | 120.3° | 120.0° |
| C6 | C7 | N3 | H12 | 94.8° | 0.0° |
| N3 | C7 | C6 | H8 | 51.0° | 60.0° |
| N3 | C7 | C6 | H9 | 169.9° | 60.0° |
| N3 | C7 | H10 | H11 | 120.4° | 120.1° |
| C5 | C14 | O9 | O8 | 179.8° | 179.9° |
| C14 | C5 | N2 | H6 | 120.6° | 95.0° |
| C14 | C5 | C6 | H8 | 178.3° | 65.0° |
| C14 | C5 | C6 | H9 | 62.8° | 55.0° |
| C5 | C14 | O8 | H21 | 179.7° | 180.0° |
| N1 | C1 | O1 | C15 | 175.5° | 179.8° |
| N1 | C1 | C15 | C20 | 22.4° | 179.7° |
| N1 | C1 | C15 | C16 | 158.9° | 0.0° |
| C1 | N1 | C2 | H2 | 67.1° | 60.0° |
| C1 | N1 | C2 | H3 | 175.4° | 60.0° |
| O1 | C1 | C15 | C20 | 153.2° | 0.0° |
| O1 | C1 | C15 | C16 | 25.5° | 179.8° |
| O1 | C1 | N1 | H1 | 175.4° | 180.0° |
| C1 | C15 | C20 | C16 | 178.7° | 179.7° |
| C1 | C15 | C20 | C19 | 178.5° | 179.7° |
| C1 | C15 | C16 | C17 | 177.6° | 180.0° |
| C15 | C1 | N1 | H1 | 9.1° | 0.3° |
| C1 | C15 | C16 | H22 | 2.4° | 0.0° |
| C1 | C15 | C20 | H25 | 1.5° | 0.0° |
| O9 | C14 | C5 | H7 | 157.2° | 120.1° |
| O9 | C14 | O8 | H21 | 0.0° | 0.1° |
| O8 | C14 | C5 | H7 | 23.0° | 60.0° |
| C15 | C20 | C19 | H25 | 180.0° | 179.7° |
| C20 | C15 | C16 | C17 | 1.2° | 0.2° |
| C15 | C20 | C19 | C18 | 0.8° | 0.5° |
| C20 | C15 | C16 | H22 | 178.8° | 179.7° |
| C15 | C20 | C19 | H24 | 179.2° | 179.8° |
| C16 | C15 | C20 | C19 | 0.1° | 0.5° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C15 | C16 | C17 | H23 | 178.6° | 180.0° |
| C16 | C15 | C20 | H25 | 179.9° | 179.7° |
| C20 | C19 | C18 | H24 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.6° | 0.3° |
| C20 | C19 | C18 | I1 | 179.2° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H23 | 180.0° | 180.0° |
| C16 | C17 | C18 | I1 | 179.7° | 180.0° |
| C19 | C18 | C17 | I1 | 179.8° | 180.0° |
| C19 | C18 | C17 | H23 | 179.5° | 180.0° |
| C18 | C19 | C20 | H25 | 179.2° | 179.7° |
| C18 | C17 | C16 | H22 | 178.6° | 180.0° |
| C17 | C18 | C19 | H24 | 179.4° | 180.0° |
| I1 | C18 | C17 | H23 | 0.3° | 0.0° |
| I1 | C18 | C19 | H24 | 0.8° | 0.0° |
| H1 | N1 | C2 | H2 | 112.9° | 119.9° |
| H1 | N1 | C2 | H3 | 4.6° | 120.0° |
| H2 | C2 | C3 | H4 | 96.4° | 180.0° |
| H2 | C2 | C3 | H5 | 21.8° | 60.0° |
| H3 | C2 | C3 | H4 | 21.1° | 60.0° |
| H3 | C2 | C3 | H5 | 139.4° | 180.0° |
| H6 | N2 | C5 | H7 | 118.9° | 145.0° |
| H7 | C5 | C6 | H8 | 59.7° | 175.0° |
| H7 | C5 | C6 | H9 | 178.6° | 65.0° |
| H8 | C6 | C7 | H10 | 68.9° | 180.0° |
| H8 | C6 | C7 | H11 | 170.9° | 60.0° |
| H9 | C6 | C7 | H10 | 50.0° | 60.0° |
| H9 | C6 | C7 | H11 | 70.2° | 180.0° |
| H10 | C7 | N3 | H12 | 145.3° | 120.0° |
| H11 | C7 | N3 | H12 | 25.1° | 120.0° |
| H13 | N4 | C9 | H14 | 118.4° | 145.0° |
| H14 | C9 | C10 | H15 | 57.3° | 175.0° |
| H14 | C9 | C10 | H16 | 62.2° | 65.0° |
| H15 | C10 | C11 | H17 | 167.6° | 180.0° |
| H15 | C10 | C11 | H18 | 49.2° | 60.0° |
| H16 | C10 | C11 | H17 | 72.9° | 60.0° |
| H16 | C10 | C11 | H18 | 168.6° | NaN° |
| H22 | C16 | C17 | H23 | 1.4° | 0.0° |
| H24 | C19 | C20 | H25 | 0.8° | 0.0° |
