4IV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| N2 | C17 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | O3 | sing | 1.21Å | 1.42Å | Aromatic |
| C17 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| O3 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | O1 | sing | 1.43Å | 1.45Å | |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | O4 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| O4 | C9 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N2 | 120.0° | 126.8° |
| C18 | C17 | C15 | 129.2° | 126.9° |
| C17 | C18 | H14 | 109.5° | 109.4° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.4° |
| C17 | N2 | O3 | 106.2° | 111.6° |
| N2 | C17 | C15 | 110.7° | 106.4° |
| N2 | O3 | C16 | 108.5° | 111.6° |
| C17 | C15 | C14 | 125.7° | 128.0° |
| C17 | C15 | C16 | 106.1° | 104.0° |
| C14 | C15 | C16 | 128.1° | 128.0° |
| C15 | C14 | O1 | 110.8° | 109.4° |
| C15 | C14 | H12 | 109.1° | 109.5° |
| C15 | C14 | H13 | 109.1° | 109.5° |
| C15 | C16 | O3 | 108.5° | 106.5° |
| C15 | C16 | C19 | 134.9° | 126.8° |
| O3 | C16 | C19 | 116.6° | 126.7° |
| C14 | O1 | C2 | 115.9° | 117.0° |
| O1 | C14 | H12 | 109.2° | 109.5° |
| O1 | C14 | H13 | 109.1° | 109.4° |
| C16 | C19 | H17 | 109.5° | 109.5° |
| C16 | C19 | H18 | 109.5° | 109.4° |
| C16 | C19 | H19 | 109.4° | 109.5° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.7° | 120.4° |
| C3 | C4 | H2 | 119.7° | 119.8° |
| C4 | C3 | H20 | 120.0° | 120.0° |
| C3 | C2 | O1 | 122.3° | 120.1° |
| C3 | C2 | C1 | 120.1° | 119.7° |
| C2 | C3 | H20 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.3° |
| C5 | C4 | H2 | 119.6° | 119.8° |
| C4 | C5 | H3 | 120.1° | 119.9° |
| O1 | C2 | C1 | 117.7° | 120.2° |
| C2 | C1 | C6 | 118.1° | 119.6° |
| C2 | C1 | C7 | 126.8° | 120.2° |
| C20 | O4 | C9 | 117.7° | 117.0° |
| O4 | C20 | H7 | 109.5° | 109.5° |
| O4 | C20 | H8 | 109.5° | 109.4° |
| O4 | C20 | H9 | 109.5° | 109.5° |
| C5 | C6 | C1 | 121.3° | 119.9° |
| C6 | C5 | H3 | 120.1° | 119.8° |
| C5 | C6 | H4 | 119.4° | 120.0° |
| O4 | C9 | C8 | 115.1° | 120.1° |
| O4 | C9 | C10 | 124.9° | 120.1° |
| C6 | C1 | C7 | 115.0° | 120.2° |
| C1 | C6 | H4 | 119.4° | 120.1° |
| C1 | C7 | N1 | 117.0° | 120.0° |
| C1 | C7 | O2 | 119.6° | 120.0° |
| C7 | N1 | C8 | 128.5° | 120.0° |
| N1 | C7 | O2 | 123.5° | 120.0° |
| C7 | N1 | H1 | 115.7° | 120.0° |
| N1 | C8 | C9 | 116.3° | 120.1° |
| N1 | C8 | C13 | 124.6° | 120.1° |
| C8 | N1 | H1 | 115.8° | 119.9° |
| C8 | C9 | C10 | 119.9° | 119.8° |
| C9 | C8 | C13 | 119.1° | 119.8° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H5 | 120.1° | 120.0° |
| C8 | C13 | C12 | 120.4° | 120.0° |
| C8 | C13 | H6 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C11 | C10 | H5 | 120.0° | 120.0° |
| C10 | C11 | H10 | 119.9° | 119.9° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C12 | C13 | H6 | 119.8° | 120.0° |
| C13 | C12 | H11 | 119.8° | 119.9° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C11 | C12 | H11 | 119.8° | 120.0° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.4° | 109.5° |
| H17 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N2 | C15 | 179.9° | 180.0° |
| C18 | C17 | N2 | O3 | 179.9° | 179.9° |
| C18 | C17 | C15 | C14 | 0.1° | 0.0° |
| C18 | C17 | C15 | C16 | 180.0° | 179.8° |
| C17 | C18 | H14 | H15 | 120.0° | 120.0° |
| C17 | C18 | H14 | H16 | 120.0° | 119.9° |
| C17 | C18 | H15 | H16 | 120.0° | 119.9° |
| N2 | C17 | C15 | C14 | 180.0° | 180.0° |
| N2 | C17 | C15 | C16 | 0.2° | 0.2° |
| C17 | N2 | O3 | C16 | 0.2° | 0.0° |
| N2 | C17 | C18 | H14 | 0.0° | 90.0° |
| N2 | C17 | C18 | H15 | 120.0° | 30.0° |
| N2 | C17 | C18 | H16 | 120.0° | 150.0° |
| O3 | N2 | C17 | C15 | 0.2° | 0.1° |
| N2 | O3 | C16 | C15 | 0.1° | 0.2° |
| N2 | O3 | C16 | C19 | 179.7° | 179.8° |
| C17 | C15 | C14 | C16 | 179.8° | 179.7° |
| C17 | C15 | C16 | O3 | 0.1° | 0.2° |
| C17 | C15 | C14 | O1 | 142.8° | 90.3° |
| C17 | C15 | C16 | C19 | 179.8° | 179.7° |
| C17 | C15 | C14 | H12 | 22.6° | 29.6° |
| C17 | C15 | C14 | H13 | 97.1° | 149.7° |
| C15 | C17 | C18 | H14 | 179.9° | 90.0° |
| C15 | C17 | C18 | H15 | 59.8° | 150.0° |
| C15 | C17 | C18 | H16 | 60.2° | 30.0° |
| C14 | C15 | C16 | O3 | 179.9° | 180.0° |
| C15 | C14 | O1 | H12 | 120.2° | 120.0° |
| C15 | C14 | O1 | H13 | 120.2° | 120.0° |
| C14 | C15 | C16 | C19 | 0.4° | 0.0° |
| C15 | C14 | O1 | C2 | 177.3° | 179.9° |
| C15 | C14 | H12 | H13 | 119.4° | 120.1° |
| C15 | C16 | O3 | C19 | 179.8° | 179.9° |
| C16 | C15 | C14 | O1 | 37.0° | 90.0° |
| C16 | C15 | C14 | H12 | 157.2° | 150.1° |
| C16 | C15 | C14 | H13 | 83.1° | 30.0° |
| C15 | C16 | C19 | H17 | 179.7° | 89.9° |
| C15 | C16 | C19 | H18 | 60.3° | 150.0° |
| C15 | C16 | C19 | H19 | 59.7° | 30.1° |
| O3 | C16 | C19 | H17 | 0.0° | 90.0° |
| O3 | C16 | C19 | H18 | 120.0° | 30.1° |
| O3 | C16 | C19 | H19 | 120.0° | 150.0° |
| C14 | O1 | C2 | C3 | 2.0° | 0.2° |
| C14 | O1 | C2 | C1 | 177.2° | 180.0° |
| O1 | C14 | H12 | H13 | 119.4° | 120.0° |
| C16 | C19 | H17 | H18 | 120.0° | 120.0° |
| C16 | C19 | H17 | H19 | 120.0° | 120.0° |
| C16 | C19 | H18 | H19 | 120.0° | 119.9° |
| C4 | C3 | C2 | H20 | 180.0° | 179.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C4 | C3 | C2 | O1 | 179.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | O1 | C1 | 179.1° | 179.8° |
| C3 | C2 | C1 | C6 | 1.0° | 0.2° |
| C3 | C2 | C1 | C7 | 179.5° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H20 | 179.9° | 180.0° |
| O1 | C2 | C1 | C6 | 179.8° | 180.0° |
| O1 | C2 | C1 | C7 | 1.4° | 0.1° |
| C2 | O1 | C14 | H12 | 62.5° | 60.1° |
| C2 | O1 | C14 | H13 | 57.1° | 60.0° |
| O1 | C2 | C3 | H20 | 0.2° | 0.2° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C2 | C1 | C6 | C7 | 178.7° | 179.9° |
| C2 | C1 | C7 | N1 | 18.5° | 179.9° |
| C2 | C1 | C7 | O2 | 162.3° | 0.0° |
| C2 | C1 | C6 | H4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H20 | 179.4° | 179.9° |
| C20 | O4 | C9 | C8 | 179.4° | 180.0° |
| C20 | O4 | C9 | C10 | 0.7° | 0.0° |
| O4 | C20 | H7 | H8 | 120.0° | 120.0° |
| O4 | C20 | H7 | H9 | 120.0° | 120.1° |
| O4 | C20 | H8 | H9 | 120.0° | 120.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C7 | 179.6° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| O4 | C9 | C8 | N1 | 0.1° | 0.0° |
| O4 | C9 | C8 | C10 | 180.0° | 180.0° |
| O4 | C9 | C8 | C13 | 179.8° | 179.7° |
| O4 | C9 | C10 | C11 | 179.8° | 180.0° |
| O4 | C9 | C10 | H5 | 0.2° | 0.3° |
| C9 | O4 | C20 | H7 | 180.0° | 60.0° |
| C9 | O4 | C20 | H8 | 60.0° | 180.0° |
| C9 | O4 | C20 | H9 | 60.0° | 60.1° |
| C6 | C1 | C7 | N1 | 160.0° | 0.0° |
| C6 | C1 | C7 | O2 | 19.1° | 179.9° |
| C1 | C6 | C5 | H3 | 179.6° | 180.0° |
| C1 | C7 | N1 | O2 | 179.1° | 179.9° |
| C1 | C7 | N1 | C8 | 169.4° | 175.5° |
| C1 | C7 | N1 | H1 | 10.6° | 4.7° |
| C7 | C1 | C6 | H4 | 0.4° | 0.1° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 176.8° | 145.6° |
| C7 | N1 | C8 | C13 | 3.0° | 34.6° |
| N1 | C8 | C9 | C13 | 179.7° | 179.8° |
| N1 | C8 | C9 | C10 | 179.9° | 180.0° |
| C8 | N1 | C7 | O2 | 9.7° | 4.4° |
| N1 | C8 | C13 | C12 | 179.8° | 180.0° |
| N1 | C8 | C13 | H6 | 0.2° | 0.1° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.3° |
| C9 | C8 | N1 | H1 | 3.2° | 34.6° |
| C8 | C9 | C10 | H5 | 179.8° | 179.7° |
| C9 | C8 | C13 | H6 | 179.9° | 179.8° |
| C10 | C9 | C8 | C13 | 0.2° | 0.3° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C9 | C10 | C11 | H10 | 179.8° | 179.7° |
| O2 | C7 | N1 | H1 | 170.3° | 175.3° |
| C8 | C13 | C12 | H6 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | N1 | H1 | 177.0° | 145.1° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 179.9° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 179.9° | 179.7° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| H2 | C4 | C5 | H3 | 0.0° | 0.1° |
| H2 | C4 | C3 | H20 | 0.2° | 0.2° |
| H3 | C5 | C6 | H4 | 0.4° | 0.1° |
| H5 | C10 | C11 | H10 | 0.2° | 0.0° |
| H6 | C13 | C12 | H11 | 0.0° | 0.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.3° |
| H14 | C18 | H15 | H16 | 120.0° | 120.1° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
