IKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.51Å | |
| C2 | C6 | sing | 1.48Å | 1.46Å | |
| C2 | C7 | sing | 1.41Å | 1.46Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| C4 | O8 | doub | 1.22Å | 1.25Å | |
| C4 | N9 | sing | 1.35Å | 1.37Å | |
| N5 | C7 | doub | 1.31Å | 1.38Å | Aromatic |
| C6 | O10 | doub | 1.22Å | 1.32Å | |
| C6 | N27 | sing | 1.35Å | 1.42Å | |
| N9 | C18 | sing | 1.39Å | 1.42Å | |
| C12 | N13 | sing | 1.34Å | 1.39Å | Aromatic |
| C12 | N14 | doub | 1.32Å | 1.38Å | Aromatic |
| C12 | N15 | sing | 1.37Å | 1.48Å | Aromatic |
| N13 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| N14 | C16 | sing | 1.35Å | 1.42Å | Aromatic |
| N15 | C17 | sing | 1.37Å | 1.41Å | Aromatic |
| N15 | C20 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.43Å | Aromatic |
| C16 | C21 | sing | 1.48Å | 1.44Å | |
| C18 | C19 | sing | 1.41Å | 1.48Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N27 | C29 | sing | 1.46Å | 1.46Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | N30 | doub | 1.32Å | 1.38Å | Aromatic |
| C28 | C34 | sing | 1.38Å | 1.43Å | Aromatic |
| N30 | C31 | sing | 1.32Å | 1.34Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C33 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 106.1° | 107.0° |
| C2 | C1 | C4 | 132.6° | 126.5° |
| C1 | C2 | C6 | 126.6° | 126.4° |
| C1 | C2 | C7 | 106.6° | 107.2° |
| N3 | C1 | C4 | 121.2° | 126.5° |
| C1 | N3 | N5 | 111.0° | 108.2° |
| C1 | N3 | C11 | 119.2° | 125.9° |
| C1 | C4 | O8 | 123.3° | 120.0° |
| C1 | C4 | N9 | 116.1° | 120.0° |
| C6 | C2 | C7 | 126.8° | 126.4° |
| C2 | C6 | O10 | 122.3° | 120.0° |
| C2 | C6 | N27 | 111.0° | 120.0° |
| C2 | C7 | N5 | 108.0° | 108.5° |
| C2 | C7 | H12 | 126.0° | 125.7° |
| N5 | N3 | C11 | 129.7° | 125.9° |
| N3 | N5 | C7 | 108.0° | 109.2° |
| N3 | C11 | H1 | 109.5° | 109.5° |
| N3 | C11 | H2 | 109.5° | 109.5° |
| N3 | C11 | H3 | 109.5° | 109.5° |
| O8 | C4 | N9 | 120.4° | 120.0° |
| C4 | N9 | C18 | 123.7° | 120.0° |
| C4 | N9 | H13 | 118.1° | 120.0° |
| N5 | C7 | H12 | 126.0° | 125.8° |
| O10 | C6 | N27 | 126.7° | 119.9° |
| C6 | N27 | C29 | 118.1° | 120.1° |
| C6 | N27 | H14 | 120.9° | 120.0° |
| N9 | C18 | N13 | 118.1° | 119.9° |
| N9 | C18 | C19 | 117.9° | 119.9° |
| C18 | N9 | H13 | 118.1° | 120.0° |
| N13 | C12 | N14 | 125.5° | 131.6° |
| N13 | C12 | N15 | 125.1° | 120.2° |
| C12 | N13 | C18 | 113.2° | 120.9° |
| N14 | C12 | N15 | 109.3° | 108.1° |
| C12 | N14 | C16 | 105.5° | 109.2° |
| C12 | N15 | C17 | 107.6° | 107.3° |
| C12 | N15 | C20 | 118.4° | 120.3° |
| N13 | C18 | C19 | 123.9° | 120.2° |
| N14 | C16 | C17 | 112.1° | 108.3° |
| N14 | C16 | C21 | 119.1° | 125.8° |
| C17 | N15 | C20 | 134.0° | 132.4° |
| N15 | C17 | C16 | 104.6° | 107.0° |
| N15 | C17 | H4 | 127.7° | 126.5° |
| N15 | C20 | C19 | 118.3° | 119.2° |
| N15 | C20 | H6 | 120.9° | 120.4° |
| C17 | C16 | C21 | 128.7° | 125.8° |
| C16 | C17 | H4 | 127.7° | 126.5° |
| C16 | C21 | C22 | 119.9° | 120.1° |
| C16 | C21 | C23 | 119.5° | 120.1° |
| C18 | C19 | C20 | 120.8° | 119.3° |
| C18 | C19 | H5 | 119.6° | 120.4° |
| C20 | C19 | H5 | 119.6° | 120.3° |
| C19 | C20 | H6 | 120.8° | 120.4° |
| C22 | C21 | C23 | 120.4° | 119.8° |
| C21 | C22 | C25 | 120.8° | 119.9° |
| C21 | C22 | H7 | 119.6° | 120.1° |
| C21 | C23 | C24 | 119.0° | 119.9° |
| C21 | C23 | H8 | 120.5° | 120.1° |
| C22 | C25 | C26 | 118.7° | 120.1° |
| C25 | C22 | H7 | 119.6° | 120.0° |
| C22 | C25 | H10 | 120.7° | 120.0° |
| C23 | C24 | C26 | 120.1° | 120.1° |
| C24 | C23 | H8 | 120.5° | 120.0° |
| C23 | C24 | H9 | 119.9° | 120.0° |
| C24 | C26 | C25 | 120.8° | 120.3° |
| C26 | C24 | H9 | 120.0° | 119.9° |
| C24 | C26 | H11 | 119.6° | 119.9° |
| C26 | C25 | H10 | 120.7° | 119.9° |
| C25 | C26 | H11 | 119.6° | 119.9° |
| N27 | C29 | C28 | 114.2° | 109.5° |
| C29 | N27 | H14 | 120.9° | 120.0° |
| N27 | C29 | H15 | 108.3° | 109.4° |
| N27 | C29 | H16 | 108.3° | 109.5° |
| C29 | C28 | N30 | 120.3° | 119.6° |
| C29 | C28 | C34 | 115.6° | 119.6° |
| C28 | C29 | H15 | 108.3° | 109.5° |
| C28 | C29 | H16 | 108.3° | 109.5° |
| N30 | C28 | C34 | 124.1° | 120.7° |
| C28 | N30 | C31 | 117.5° | 121.8° |
| C28 | C34 | C33 | 117.7° | 119.2° |
| C28 | C34 | H20 | 121.1° | 120.4° |
| N30 | C31 | C32 | 120.7° | 120.8° |
| N30 | C31 | H17 | 119.6° | 119.6° |
| C31 | C32 | C33 | 122.0° | 119.2° |
| C32 | C31 | H17 | 119.7° | 119.6° |
| C31 | C32 | H18 | 119.0° | 120.4° |
| C32 | C33 | C34 | 118.0° | 118.4° |
| C33 | C32 | H18 | 119.0° | 120.4° |
| C32 | C33 | H19 | 121.0° | 120.8° |
| C34 | C33 | H19 | 121.0° | 120.8° |
| C33 | C34 | H20 | 121.2° | 120.4° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 178.2° | 179.7° |
| C1 | C2 | C6 | C7 | 178.0° | 180.0° |
| C2 | C1 | N3 | N5 | 5.8° | 0.0° |
| C2 | C1 | N3 | C11 | 172.1° | 180.0° |
| C2 | C1 | C4 | O8 | 179.4° | 80.2° |
| C2 | C1 | C4 | N9 | 3.1° | 99.9° |
| C1 | C2 | C7 | N5 | 2.9° | 0.0° |
| C1 | C2 | C6 | O10 | 22.7° | 0.1° |
| C1 | C2 | C6 | N27 | 156.8° | 180.0° |
| C1 | C2 | C7 | H12 | 177.1° | 180.0° |
| N3 | C1 | C2 | C6 | 173.1° | 180.0° |
| N3 | C1 | C2 | C7 | 5.2° | 0.0° |
| C1 | N3 | N5 | C11 | 177.7° | 180.0° |
| N3 | C1 | C4 | O8 | 1.7° | 99.5° |
| N3 | C1 | C4 | N9 | 174.6° | 80.4° |
| C1 | N3 | N5 | C7 | 4.1° | 0.0° |
| C1 | N3 | C11 | H1 | 177.5° | 84.9° |
| C1 | N3 | C11 | H2 | 62.5° | 155.0° |
| C1 | N3 | C11 | H3 | 57.5° | 35.0° |
| C4 | C1 | C2 | C6 | 4.8° | 0.3° |
| C4 | C1 | C2 | C7 | 176.9° | 179.7° |
| C4 | C1 | N3 | N5 | 175.9° | 179.7° |
| C4 | C1 | N3 | C11 | 6.1° | 0.3° |
| C1 | C4 | O8 | N9 | 176.1° | 179.9° |
| C1 | C4 | N9 | C18 | 169.4° | 174.9° |
| C1 | C4 | N9 | H13 | 10.6° | 5.1° |
| C6 | C2 | C7 | N5 | 175.4° | 180.0° |
| C2 | C6 | O10 | N27 | 179.4° | 179.9° |
| C2 | C6 | N27 | C29 | 179.2° | 180.0° |
| C6 | C2 | C7 | H12 | 4.6° | 0.0° |
| C2 | C6 | N27 | H14 | 0.8° | 0.1° |
| C2 | C7 | N5 | N3 | 0.6° | 0.0° |
| C2 | C7 | N5 | H12 | 180.0° | 180.0° |
| C7 | C2 | C6 | O10 | 155.3° | 179.9° |
| C7 | C2 | C6 | N27 | 25.3° | 0.0° |
| N5 | N3 | C11 | H1 | 0.0° | 95.1° |
| N5 | N3 | C11 | H2 | 120.0° | 25.0° |
| N5 | N3 | C11 | H3 | 120.0° | 145.0° |
| N3 | N5 | C7 | H12 | 179.3° | 180.0° |
| C11 | N3 | N5 | C7 | 173.6° | 180.0° |
| N3 | C11 | H1 | H2 | 120.0° | 120.0° |
| N3 | C11 | H1 | H3 | 120.0° | 120.0° |
| N3 | C11 | H2 | H3 | 120.0° | 120.0° |
| O8 | C4 | N9 | C18 | 7.0° | 5.2° |
| O8 | C4 | N9 | H13 | 173.1° | 174.8° |
| C4 | N9 | C18 | H13 | 180.0° | 180.0° |
| C4 | N9 | C18 | N13 | 137.5° | 0.2° |
| C4 | N9 | C18 | C19 | 44.4° | 180.0° |
| O10 | C6 | N27 | C29 | 0.2° | 0.1° |
| O10 | C6 | N27 | H14 | 179.7° | 180.0° |
| C6 | N27 | C29 | H14 | 180.0° | 179.9° |
| C6 | N27 | C29 | C28 | 112.2° | 180.0° |
| C6 | N27 | C29 | H15 | 8.5° | 60.0° |
| C6 | N27 | C29 | H16 | 127.1° | 60.0° |
| N9 | C18 | N13 | C12 | 179.3° | 179.8° |
| N9 | C18 | N13 | C19 | 178.0° | 179.8° |
| N9 | C18 | C19 | C20 | 177.8° | 180.0° |
| N9 | C18 | C19 | H5 | 2.2° | 0.0° |
| N13 | C12 | N14 | N15 | 177.5° | 179.8° |
| N13 | C12 | N14 | C16 | 170.3° | 179.9° |
| N13 | C12 | N15 | C17 | 175.6° | 179.8° |
| N13 | C12 | N15 | C20 | 3.9° | 0.2° |
| C12 | N13 | C18 | C19 | 1.4° | 0.0° |
| N14 | C12 | N13 | C18 | 179.6° | 180.0° |
| N14 | C12 | N15 | C17 | 1.9° | 0.4° |
| N14 | C12 | N15 | C20 | 178.6° | 179.9° |
| C12 | N14 | C16 | C17 | 10.3° | 0.0° |
| C12 | N14 | C16 | C21 | 172.4° | 179.7° |
| N15 | C12 | N13 | C18 | 2.5° | 0.2° |
| N15 | C12 | N14 | C16 | 7.2° | 0.3° |
| C12 | N15 | C17 | C20 | 179.3° | 179.5° |
| C12 | N15 | C17 | C16 | 4.2° | 0.4° |
| C12 | N15 | C20 | C19 | 0.9° | 0.0° |
| C12 | N15 | C17 | H4 | 175.7° | 179.5° |
| C12 | N15 | C20 | H6 | 179.1° | 180.0° |
| N13 | C18 | C19 | C20 | 4.2° | 0.2° |
| N13 | C18 | C19 | H5 | 175.8° | 179.9° |
| N13 | C18 | N9 | H13 | 42.5° | 179.8° |
| N14 | C16 | C17 | N15 | 9.1° | 0.2° |
| N14 | C16 | C17 | C21 | 176.9° | 179.8° |
| N14 | C16 | C21 | C22 | 167.4° | 0.3° |
| N14 | C16 | C21 | C23 | 8.2° | 180.0° |
| N14 | C16 | C17 | H4 | 170.9° | 179.7° |
| N15 | C17 | C16 | H4 | 180.0° | 179.9° |
| N15 | C17 | C16 | C21 | 174.0° | 180.0° |
| C17 | N15 | C20 | C19 | 178.4° | 179.5° |
| C17 | N15 | C20 | H6 | 1.6° | 0.5° |
| C20 | N15 | C17 | C16 | 175.1° | 179.9° |
| N15 | C20 | C19 | C18 | 2.7° | 0.2° |
| N15 | C20 | C19 | H6 | 180.0° | 180.0° |
| C20 | N15 | C17 | H4 | 4.9° | 0.0° |
| N15 | C20 | C19 | H5 | 177.3° | 179.9° |
| C17 | C16 | C21 | C22 | 9.3° | 180.0° |
| C17 | C16 | C21 | C23 | 175.1° | 0.3° |
| C16 | C21 | C22 | C23 | 175.5° | 179.7° |
| C16 | C21 | C22 | C25 | 179.1° | 180.0° |
| C16 | C21 | C23 | C24 | 179.2° | 180.0° |
| C21 | C16 | C17 | H4 | 6.0° | 0.1° |
| C16 | C21 | C22 | H7 | 0.9° | 0.1° |
| C16 | C21 | C23 | H8 | 0.7° | 0.1° |
| C18 | C19 | C20 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 177.3° | 179.8° |
| C19 | C18 | N9 | H13 | 135.6° | 0.0° |
| C21 | C22 | C25 | H7 | 180.0° | 180.0° |
| C22 | C21 | C23 | C24 | 3.7° | 0.3° |
| C21 | C22 | C25 | C26 | 0.9° | 0.0° |
| C22 | C21 | C23 | H8 | 176.3° | 179.8° |
| C21 | C22 | C25 | H10 | 179.1° | 180.0° |
| C23 | C21 | C22 | C25 | 3.7° | 0.3° |
| C21 | C23 | C24 | H8 | 180.0° | 179.9° |
| C21 | C23 | C24 | C26 | 1.1° | 0.1° |
| C23 | C21 | C22 | H7 | 176.3° | 179.8° |
| C21 | C23 | C24 | H9 | 178.9° | 180.0° |
| C22 | C25 | C26 | C24 | 1.8° | 0.2° |
| C22 | C25 | C26 | H10 | 180.0° | 180.0° |
| C22 | C25 | C26 | H11 | 178.2° | 180.0° |
| C23 | C24 | C26 | H9 | 180.0° | 179.9° |
| C23 | C24 | C26 | C25 | 1.7° | 0.2° |
| C23 | C24 | C26 | H11 | 178.3° | 179.9° |
| C24 | C26 | C25 | H11 | 180.0° | 179.8° |
| C26 | C24 | C23 | H8 | 178.9° | 180.0° |
| C24 | C26 | C25 | H10 | 178.2° | 179.8° |
| C26 | C25 | C22 | H7 | 179.1° | 180.0° |
| C25 | C26 | C24 | H9 | 178.3° | 179.8° |
| N27 | C29 | C28 | H15 | 120.7° | 120.0° |
| N27 | C29 | C28 | H16 | 120.7° | 120.0° |
| N27 | C29 | C28 | N30 | 174.4° | 85.0° |
| N27 | C29 | C28 | C34 | 4.9° | 94.7° |
| N27 | C29 | H15 | H16 | 117.8° | 120.0° |
| C29 | C28 | N30 | C34 | 179.3° | 179.7° |
| C29 | C28 | N30 | C31 | 179.8° | 180.0° |
| C29 | C28 | C34 | C33 | 178.7° | 179.7° |
| C28 | C29 | N27 | H14 | 67.8° | 0.0° |
| C28 | C29 | H15 | H16 | 117.8° | 120.0° |
| C29 | C28 | C34 | H20 | 1.3° | 0.0° |
| C28 | N30 | C31 | C32 | 0.0° | 0.0° |
| N30 | C28 | C34 | C33 | 2.0° | 0.6° |
| N30 | C28 | C29 | H15 | 64.9° | 35.0° |
| N30 | C28 | C29 | H16 | 53.7° | 155.0° |
| C28 | N30 | C31 | H17 | 180.0° | 180.0° |
| N30 | C28 | C34 | H20 | 178.0° | 179.7° |
| C34 | C28 | N30 | C31 | 0.9° | 0.3° |
| C28 | C34 | C33 | C32 | 2.1° | 0.5° |
| C28 | C34 | C33 | H20 | 180.0° | 179.8° |
| C34 | C28 | C29 | H15 | 115.8° | 145.3° |
| C34 | C28 | C29 | H16 | 125.6° | 25.3° |
| C28 | C34 | C33 | H19 | 177.9° | 179.7° |
| N30 | C31 | C32 | H17 | 180.0° | 180.0° |
| N30 | C31 | C32 | C33 | 0.2° | 0.1° |
| N30 | C31 | C32 | H18 | 179.8° | 180.0° |
| C31 | C32 | C33 | H18 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 1.3° | 0.2° |
| C31 | C32 | C33 | H19 | 178.6° | 180.0° |
| C32 | C33 | C34 | H19 | 180.0° | 179.8° |
| C33 | C32 | C31 | H17 | 179.8° | 180.0° |
| C32 | C33 | C34 | H20 | 177.9° | 179.7° |
| C34 | C33 | C32 | H18 | 178.7° | 179.8° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H5 | C19 | C20 | H6 | 2.7° | 0.1° |
| H7 | C22 | C25 | H10 | 0.9° | 0.0° |
| H8 | C23 | C24 | H9 | 1.1° | 0.0° |
| H9 | C24 | C26 | H11 | 1.7° | 0.0° |
| H10 | C25 | C26 | H11 | 1.8° | 0.0° |
| H14 | N27 | C29 | H15 | 171.5° | 120.1° |
| H14 | N27 | C29 | H16 | 52.9° | 120.0° |
| H17 | C31 | C32 | H18 | 0.2° | 0.0° |
| H18 | C32 | C33 | H19 | 1.3° | 0.1° |
| H19 | C33 | C34 | H20 | 2.1° | 0.1° |
