4ZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C18 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | O4 | sing | 1.21Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.47Å | |
| C16 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| C15 | O1 | sing | 1.43Å | 1.44Å | |
| O4 | C17 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.51Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C13 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C14 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | N2 | 120.3° | 126.8° |
| C19 | C18 | C16 | 129.3° | 126.8° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.4° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| N2 | C18 | C16 | 110.4° | 106.4° |
| C18 | N2 | O4 | 106.3° | 111.6° |
| C18 | C16 | C15 | 133.9° | 128.0° |
| C18 | C16 | C17 | 106.4° | 104.0° |
| N2 | O4 | C17 | 108.4° | 111.6° |
| C15 | C16 | C17 | 119.7° | 128.0° |
| C16 | C15 | O1 | 106.7° | 109.5° |
| C16 | C15 | H6 | 110.2° | 109.5° |
| C16 | C15 | H7 | 110.2° | 109.5° |
| C16 | C17 | O4 | 108.4° | 106.4° |
| C16 | C17 | C20 | 132.8° | 126.8° |
| C15 | O1 | C2 | 117.4° | 117.0° |
| O1 | C15 | H6 | 110.2° | 109.5° |
| O1 | C15 | H7 | 110.2° | 109.4° |
| O4 | C17 | C20 | 118.8° | 126.8° |
| C4 | C3 | C2 | 120.4° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.4° |
| C3 | C4 | H2 | 119.9° | 119.9° |
| C4 | C3 | H19 | 119.8° | 119.9° |
| C3 | C2 | O1 | 125.8° | 120.1° |
| C3 | C2 | C1 | 120.1° | 119.7° |
| C2 | C3 | H19 | 119.8° | 120.0° |
| C17 | C20 | H8 | 109.5° | 109.5° |
| C17 | C20 | H9 | 109.4° | 109.5° |
| C17 | C20 | H10 | 109.4° | 109.5° |
| C4 | C5 | C6 | 120.2° | 120.3° |
| C5 | C4 | H2 | 120.0° | 119.8° |
| C4 | C5 | H3 | 119.9° | 119.8° |
| O1 | C2 | C1 | 114.1° | 120.1° |
| C2 | C1 | C6 | 117.4° | 119.6° |
| C2 | C1 | C7 | 125.9° | 120.2° |
| C5 | C6 | C1 | 121.8° | 119.9° |
| C6 | C5 | H3 | 119.9° | 119.9° |
| C5 | C6 | H4 | 119.1° | 120.1° |
| C6 | C1 | C7 | 116.7° | 120.2° |
| C1 | C6 | H4 | 119.1° | 120.0° |
| C1 | C7 | N1 | 117.6° | 120.0° |
| C1 | C7 | O2 | 121.0° | 120.0° |
| C7 | N1 | C8 | 127.1° | 120.0° |
| N1 | C7 | O2 | 121.4° | 120.0° |
| C7 | N1 | H1 | 116.4° | 120.0° |
| N1 | C8 | C13 | 119.5° | 120.0° |
| N1 | C8 | C9 | 120.7° | 120.0° |
| C8 | N1 | H1 | 116.4° | 120.0° |
| C8 | C13 | C12 | 120.1° | 120.0° |
| C13 | C8 | C9 | 119.8° | 119.9° |
| C8 | C13 | H5 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.1° |
| C12 | C13 | H5 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C8 | C9 | C10 | 119.4° | 119.9° |
| C8 | C9 | H20 | 120.3° | 120.1° |
| C12 | C11 | C10 | 118.8° | 120.1° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C9 | C10 | C11 | 121.1° | 119.9° |
| C9 | C10 | O3 | 115.8° | 120.0° |
| C10 | C9 | H20 | 120.3° | 120.0° |
| C11 | C10 | O3 | 122.9° | 120.0° |
| C10 | C11 | H11 | 120.6° | 119.9° |
| C10 | O3 | C14 | 119.9° | 117.0° |
| O3 | C14 | H13 | 109.5° | 109.4° |
| O3 | C14 | H14 | 109.4° | 109.5° |
| O3 | C14 | H15 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | N2 | C16 | 177.8° | 179.7° |
| C19 | C18 | N2 | O4 | 178.4° | 180.0° |
| C19 | C18 | C16 | C15 | 1.1° | 0.3° |
| C19 | C18 | C16 | C17 | 178.5° | 179.7° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| N2 | C18 | C16 | C15 | 178.7° | 180.0° |
| N2 | C18 | C16 | C17 | 0.9° | 0.0° |
| C18 | N2 | O4 | C17 | 0.0° | 0.5° |
| N2 | C18 | C19 | H16 | 0.0° | 90.0° |
| N2 | C18 | C19 | H17 | 120.0° | 150.0° |
| N2 | C18 | C19 | H18 | 120.0° | 30.0° |
| C16 | C18 | N2 | O4 | 0.5° | 0.3° |
| C18 | C16 | C15 | C17 | 179.6° | 180.0° |
| C18 | C16 | C15 | O1 | 118.4° | 90.0° |
| C18 | C16 | C17 | O4 | 0.8° | 0.3° |
| C18 | C16 | C17 | C20 | 179.3° | 180.0° |
| C18 | C16 | C15 | H6 | 1.2° | 30.0° |
| C18 | C16 | C15 | H7 | 122.0° | 150.0° |
| C16 | C18 | C19 | H16 | 177.4° | 89.7° |
| C16 | C18 | C19 | H17 | 57.4° | 30.4° |
| C16 | C18 | C19 | H18 | 62.6° | 150.3° |
| N2 | O4 | C17 | C16 | 0.5° | 0.5° |
| N2 | O4 | C17 | C20 | 179.6° | 179.8° |
| C16 | C15 | O1 | H6 | 119.5° | 120.0° |
| C16 | C15 | O1 | H7 | 119.6° | 120.0° |
| C15 | C16 | C17 | O4 | 178.8° | 179.8° |
| C15 | C16 | C17 | C20 | 1.0° | 0.1° |
| C16 | C15 | O1 | C2 | 171.2° | 180.0° |
| C16 | C15 | H6 | H7 | 121.3° | 120.0° |
| C17 | C16 | C15 | O1 | 62.0° | 90.0° |
| C16 | C17 | O4 | C20 | 179.9° | 179.7° |
| C17 | C16 | C15 | H6 | 178.4° | 150.0° |
| C17 | C16 | C15 | H7 | 57.5° | 30.0° |
| C16 | C17 | C20 | H8 | 179.9° | 90.0° |
| C16 | C17 | C20 | H9 | 60.1° | 150.0° |
| C16 | C17 | C20 | H10 | 59.8° | 30.0° |
| C15 | O1 | C2 | C3 | 5.6° | 0.3° |
| C15 | O1 | C2 | C1 | 173.1° | 180.0° |
| O1 | C15 | H6 | H7 | 121.3° | 120.0° |
| O4 | C17 | C20 | H8 | 0.0° | 90.3° |
| O4 | C17 | C20 | H9 | 120.0° | 29.7° |
| O4 | C17 | C20 | H10 | 120.0° | 149.6° |
| C4 | C3 | C2 | H19 | 180.0° | 179.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | O1 | 177.4° | 179.7° |
| C4 | C3 | C2 | C1 | 1.2° | 0.5° |
| C3 | C4 | C5 | C6 | 2.0° | 0.3° |
| C3 | C4 | C5 | H3 | 178.0° | 179.8° |
| C2 | C3 | C4 | C5 | 2.6° | 0.5° |
| C3 | C2 | O1 | C1 | 178.7° | 179.7° |
| C3 | C2 | C1 | C6 | 0.7° | 0.3° |
| C3 | C2 | C1 | C7 | 179.6° | 179.7° |
| C2 | C3 | C4 | H2 | 177.4° | 179.8° |
| C17 | C20 | H8 | H9 | 120.0° | 120.0° |
| C17 | C20 | H8 | H10 | 120.0° | 120.0° |
| C17 | C20 | H9 | H10 | 120.0° | 120.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | H19 | 177.4° | 180.0° |
| O1 | C2 | C1 | C6 | 179.5° | 180.0° |
| O1 | C2 | C1 | C7 | 1.6° | 0.0° |
| C2 | O1 | C15 | H6 | 51.7° | 60.0° |
| C2 | O1 | C15 | H7 | 69.2° | 60.0° |
| O1 | C2 | C3 | H19 | 2.6° | 0.2° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | C7 | 178.9° | 180.0° |
| C2 | C1 | C7 | N1 | 0.9° | 180.0° |
| C2 | C1 | C7 | O2 | 179.9° | 0.0° |
| C2 | C1 | C6 | H4 | 178.6° | 180.0° |
| C1 | C2 | C3 | H19 | 178.7° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 179.7° | 180.0° |
| C6 | C5 | C4 | H2 | 178.0° | 180.0° |
| C6 | C1 | C7 | N1 | 179.7° | 0.0° |
| C6 | C1 | C7 | O2 | 1.3° | 180.0° |
| C1 | C6 | C5 | H3 | 179.9° | 179.9° |
| C1 | C7 | N1 | O2 | 179.0° | 180.0° |
| C1 | C7 | N1 | C8 | 166.7° | 175.4° |
| C1 | C7 | N1 | H1 | 13.3° | 5.0° |
| C7 | C1 | C6 | H4 | 0.3° | 0.1° |
| C7 | N1 | C8 | H1 | 180.0° | 179.6° |
| C7 | N1 | C8 | C13 | 162.7° | 144.6° |
| C7 | N1 | C8 | C9 | 15.7° | 35.1° |
| N1 | C8 | C13 | C9 | 178.4° | 179.7° |
| N1 | C8 | C13 | C12 | 180.0° | 180.0° |
| C8 | N1 | C7 | O2 | 12.3° | 4.6° |
| N1 | C8 | C9 | C10 | 178.2° | 180.0° |
| N1 | C8 | C13 | H5 | 0.0° | 0.1° |
| N1 | C8 | C9 | H20 | 1.8° | 0.0° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.0° | 0.0° |
| C13 | C8 | C9 | C10 | 3.4° | 0.3° |
| C13 | C8 | N1 | H1 | 17.3° | 35.7° |
| C8 | C13 | C12 | H12 | 179.0° | 180.0° |
| C13 | C8 | C9 | H20 | 176.7° | 179.7° |
| C12 | C13 | C8 | C9 | 1.5° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 2.3° | 0.3° |
| C13 | C12 | C11 | H11 | 177.6° | 179.7° |
| O2 | C7 | N1 | H1 | 167.7° | 175.0° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 4.8° | 0.0° |
| C8 | C9 | C10 | O3 | 179.8° | 179.7° |
| C9 | C8 | N1 | H1 | 164.3° | 144.6° |
| C9 | C8 | C13 | H5 | 178.5° | 179.7° |
| C12 | C11 | C10 | C9 | 4.2° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | O3 | 178.9° | 180.0° |
| C11 | C12 | C13 | H5 | 179.0° | 180.0° |
| C9 | C10 | C11 | O3 | 174.7° | 179.7° |
| C9 | C10 | O3 | C14 | 151.6° | 179.6° |
| C9 | C10 | C11 | H11 | 175.7° | 179.7° |
| C11 | C10 | O3 | C14 | 33.4° | 0.0° |
| C10 | C11 | C12 | H12 | 177.6° | 179.7° |
| C11 | C10 | C9 | H20 | 175.2° | 180.0° |
| O3 | C10 | C11 | H11 | 1.0° | 0.0° |
| C10 | O3 | C14 | H13 | 180.0° | 60.0° |
| C10 | O3 | C14 | H14 | 60.0° | 180.0° |
| C10 | O3 | C14 | H15 | 60.0° | 60.0° |
| O3 | C10 | C9 | H20 | 0.2° | 0.3° |
| O3 | C14 | H13 | H14 | 120.0° | 120.0° |
| O3 | C14 | H13 | H15 | 120.0° | 120.0° |
| O3 | C14 | H14 | H15 | 120.0° | 120.1° |
| H2 | C4 | C5 | H3 | 2.0° | 0.1° |
| H2 | C4 | C3 | H19 | 2.7° | 0.2° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C13 | C12 | H12 | 1.0° | 0.0° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 2.4° | 0.3° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
