ZUO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | O1 | sing | 1.43Å | 1.43Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
O1 | C16 | sing | 1.43Å | 1.45Å | |
C14 | N6 | sing | 1.47Å | 1.46Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
N6 | C17 | sing | 1.47Å | 1.47Å | |
N6 | C7 | sing | 1.39Å | 1.42Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.53Å | 1.50Å | |
C4 | N | sing | 1.47Å | 1.47Å | |
C3 | O | sing | 1.43Å | 1.42Å | |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
O | C2 | sing | 1.43Å | 1.45Å | |
N | C5 | sing | 1.39Å | 1.44Å | |
N | C1 | sing | 1.47Å | 1.47Å | |
C5 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
C8 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
C8 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
N1 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.51Å | |
C1 | C | sing | 1.53Å | 1.51Å | |
N3 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
C10 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
C9 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
C9 | C11 | sing | 1.48Å | 1.46Å | |
C12 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
C11 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
C13 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
C1 | H | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C3 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C15 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C18 | H24 | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.08Å | 1.08Å | |
N2 | H12 | sing | 0.97Å | 1.00Å | |
N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C15 | C14 | 111.3° | 109.2° |
C15 | O1 | C16 | 109.9° | 113.7° |
O1 | C15 | H18 | 109.0° | 109.5° |
O1 | C15 | H19 | 109.0° | 109.5° |
C15 | C14 | N6 | 107.5° | 109.3° |
C15 | C14 | H16 | 110.0° | 109.5° |
C15 | C14 | H17 | 110.0° | 109.5° |
C14 | C15 | H18 | 109.0° | 109.5° |
C14 | C15 | H19 | 109.0° | 109.5° |
O1 | C16 | C17 | 111.7° | 109.3° |
O1 | C16 | H21 | 108.9° | 109.5° |
O1 | C16 | H20 | 108.9° | 109.5° |
C14 | N6 | C17 | 115.2° | 110.7° |
C14 | N6 | C7 | 118.9° | 111.0° |
N6 | C14 | H16 | 110.0° | 109.6° |
N6 | C14 | H17 | 110.0° | 109.5° |
C16 | C17 | N6 | 105.1° | 109.3° |
C16 | C17 | C18 | 112.3° | 109.5° |
C17 | C16 | H21 | 108.9° | 109.5° |
C17 | C16 | H20 | 108.9° | 109.5° |
C16 | C17 | H1 | 109.1° | 109.5° |
C17 | N6 | C7 | 122.7° | 111.0° |
N6 | C17 | C18 | 111.8° | 109.5° |
N6 | C17 | H1 | 109.6° | 109.6° |
N6 | C7 | C6 | 120.7° | 121.0° |
N6 | C7 | C8 | 119.7° | 120.9° |
C18 | C17 | H1 | 108.9° | 109.5° |
C17 | C18 | H22 | 109.5° | 109.5° |
C17 | C18 | H23 | 109.4° | 109.5° |
C17 | C18 | H24 | 109.4° | 109.5° |
C3 | C4 | N | 106.1° | 109.3° |
C4 | C3 | O | 110.9° | 109.2° |
C4 | C3 | H7 | 109.1° | 109.5° |
C4 | C3 | H8 | 109.1° | 109.6° |
C3 | C4 | H10 | 110.3° | 109.5° |
C3 | C4 | H9 | 110.3° | 109.5° |
C4 | N | C5 | 121.3° | 111.0° |
C4 | N | C1 | 114.7° | 110.7° |
N | C4 | H10 | 110.3° | 109.5° |
N | C4 | H9 | 110.3° | 109.5° |
C3 | O | C2 | 109.7° | 113.7° |
O | C3 | H7 | 109.1° | 109.5° |
O | C3 | H8 | 109.1° | 109.5° |
C7 | C6 | C5 | 119.6° | 119.4° |
C6 | C7 | C8 | 119.6° | 118.1° |
C7 | C6 | H11 | 120.2° | 120.3° |
C6 | C5 | N | 121.7° | 119.4° |
C6 | C5 | N3 | 121.8° | 121.3° |
C5 | C6 | H11 | 120.2° | 120.3° |
C7 | C8 | N1 | 134.7° | 133.4° |
C7 | C8 | C10 | 115.1° | 119.0° |
O | C2 | C1 | 113.3° | 109.2° |
O | C2 | H6 | 108.5° | 109.5° |
O | C2 | H5 | 108.5° | 109.5° |
C5 | N | C1 | 111.3° | 111.0° |
N | C5 | N3 | 116.4° | 119.3° |
N | C1 | C2 | 109.9° | 109.3° |
N | C1 | C | 111.5° | 109.5° |
N | C1 | H | 109.1° | 109.5° |
C5 | N3 | C10 | 117.2° | 121.7° |
N1 | C8 | C10 | 110.1° | 107.5° |
C8 | N1 | C9 | 104.6° | 109.5° |
C8 | C10 | N3 | 126.6° | 120.5° |
C8 | C10 | N2 | 105.8° | 106.1° |
N1 | C9 | N2 | 112.9° | 109.6° |
N1 | C9 | C11 | 122.4° | 125.2° |
C2 | C1 | C | 109.1° | 109.5° |
C2 | C1 | H | 108.6° | 109.5° |
C1 | C2 | H6 | 108.5° | 109.6° |
C1 | C2 | H5 | 108.5° | 109.5° |
C | C1 | H | 108.6° | 109.5° |
C1 | C | H2 | 109.5° | 109.5° |
C1 | C | H3 | 109.5° | 109.4° |
C1 | C | H4 | 109.5° | 109.5° |
N3 | C10 | N2 | 127.6° | 133.4° |
C10 | N2 | C9 | 106.6° | 107.3° |
C10 | N2 | H12 | 126.7° | 126.4° |
N2 | C9 | C11 | 124.7° | 125.2° |
C9 | N2 | H12 | 126.7° | 126.3° |
C9 | C11 | C12 | 126.9° | 126.1° |
C9 | C11 | N5 | 122.2° | 126.0° |
C11 | C12 | C13 | 104.3° | 107.8° |
C12 | C11 | N5 | 110.9° | 107.9° |
C11 | C12 | H13 | 127.9° | 126.1° |
C12 | C13 | N4 | 107.6° | 108.0° |
C13 | C12 | H13 | 127.9° | 126.1° |
C12 | C13 | H14 | 126.2° | 126.0° |
C11 | N5 | N4 | 104.0° | 108.1° |
C13 | N4 | N5 | 113.3° | 108.2° |
N4 | C13 | H14 | 126.2° | 126.0° |
C13 | N4 | H15 | 123.4° | 125.9° |
N5 | N4 | H15 | 123.3° | 126.0° |
H6 | C2 | H5 | 109.5° | 109.5° |
H7 | C3 | H8 | 109.5° | 109.5° |
H16 | C14 | H17 | 109.4° | 109.5° |
H18 | C15 | H19 | 109.5° | 109.5° |
H21 | C16 | H20 | 109.5° | 109.5° |
H22 | C18 | H23 | 109.4° | 109.5° |
H22 | C18 | H24 | 109.5° | 109.5° |
H23 | C18 | H24 | 109.5° | 109.4° |
H2 | C | H3 | 109.5° | 109.5° |
H2 | C | H4 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.5° |
H10 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C15 | C14 | H18 | 120.3° | 120.0° |
O1 | C15 | C14 | H19 | 120.3° | 119.9° |
O1 | C15 | C14 | N6 | 55.9° | 56.9° |
C15 | O1 | C16 | C17 | 61.8° | 58.7° |
O1 | C15 | C14 | H16 | 63.8° | 63.1° |
O1 | C15 | C14 | H17 | 175.6° | 176.8° |
O1 | C15 | H18 | H19 | 119.2° | 120.1° |
C15 | O1 | C16 | H21 | 58.5° | 61.3° |
C15 | O1 | C16 | H20 | 177.9° | 178.6° |
C14 | C15 | O1 | C16 | 59.6° | 58.6° |
C15 | C14 | N6 | H16 | 119.7° | 120.0° |
C15 | C14 | N6 | H17 | 119.7° | 119.9° |
C15 | C14 | N6 | C17 | 57.4° | 58.7° |
C15 | C14 | N6 | C7 | 142.5° | 177.6° |
C15 | C14 | H16 | H17 | 120.9° | 120.1° |
C14 | C15 | H18 | H19 | 119.2° | 120.1° |
O1 | C16 | C17 | H21 | 120.3° | 119.9° |
O1 | C16 | C17 | H20 | 120.4° | 119.9° |
O1 | C16 | C17 | N6 | 58.1° | 56.9° |
O1 | C16 | C17 | C18 | 63.6° | 63.1° |
C16 | O1 | C15 | H18 | 179.9° | 178.6° |
C16 | O1 | C15 | H19 | 60.6° | 61.3° |
O1 | C16 | H21 | H20 | 119.0° | 120.1° |
O1 | C16 | C17 | H1 | 175.6° | 176.8° |
C14 | N6 | C17 | C16 | 57.8° | 58.6° |
C14 | N6 | C17 | C7 | 159.3° | 123.7° |
C14 | N6 | C17 | C18 | 64.2° | 61.3° |
C14 | N6 | C7 | C6 | 12.6° | 16.8° |
C14 | N6 | C7 | C8 | 167.7° | 162.8° |
N6 | C14 | H16 | H17 | 120.9° | 120.1° |
N6 | C14 | C15 | H18 | 176.2° | 176.8° |
N6 | C14 | C15 | H19 | 64.3° | 63.0° |
C14 | N6 | C17 | H1 | 174.9° | 178.6° |
C16 | C17 | N6 | C18 | 122.0° | 119.9° |
C16 | C17 | N6 | H1 | 117.1° | 119.9° |
C16 | C17 | N6 | C7 | 142.9° | 177.6° |
C16 | C17 | C18 | H1 | 120.9° | 120.1° |
C17 | C16 | H21 | H20 | 119.0° | 120.1° |
C16 | C17 | C18 | H22 | 180.0° | 54.7° |
C16 | C17 | C18 | H23 | 60.0° | 174.7° |
C16 | C17 | C18 | H24 | 60.0° | 65.3° |
N6 | C17 | C18 | H1 | 121.3° | 120.2° |
C17 | N6 | C7 | C6 | 171.1° | 106.8° |
C17 | N6 | C7 | C8 | 9.2° | 73.7° |
C17 | N6 | C14 | H16 | 62.3° | 61.3° |
C17 | N6 | C14 | H17 | 177.1° | 178.6° |
N6 | C17 | C16 | H21 | 62.2° | 63.1° |
N6 | C17 | C16 | H20 | 178.5° | 176.8° |
N6 | C17 | C18 | H22 | 62.2° | 65.1° |
N6 | C17 | C18 | H23 | 177.8° | 55.0° |
N6 | C17 | C18 | H24 | 57.8° | 174.9° |
C7 | N6 | C17 | C18 | 95.1° | 62.4° |
N6 | C7 | C6 | C8 | 179.7° | 179.6° |
N6 | C7 | C6 | C5 | 179.7° | 180.0° |
N6 | C7 | C8 | N1 | 0.4° | 0.3° |
N6 | C7 | C8 | C10 | 179.8° | 179.7° |
C7 | N6 | C14 | H16 | 97.8° | 62.4° |
C7 | N6 | C14 | H17 | 22.8° | 57.7° |
C7 | N6 | C17 | H1 | 25.8° | 57.7° |
N6 | C7 | C6 | H11 | 0.3° | 0.4° |
C18 | C17 | C16 | H21 | 176.1° | 177.0° |
C18 | C17 | C16 | H20 | 56.8° | 56.8° |
C17 | C18 | H22 | H23 | 120.0° | 120.0° |
C17 | C18 | H22 | H24 | 120.0° | 120.0° |
C17 | C18 | H23 | H24 | 120.0° | 120.0° |
C3 | C4 | N | H10 | 119.5° | 120.0° |
C3 | C4 | N | H9 | 119.5° | 119.9° |
C4 | C3 | O | H7 | 120.2° | 119.9° |
C4 | C3 | O | H8 | 120.2° | 120.1° |
C4 | C3 | O | C2 | 63.9° | 58.6° |
C3 | C4 | N | C5 | 165.1° | 177.6° |
C3 | C4 | N | C1 | 56.4° | 58.5° |
C4 | C3 | H7 | H8 | 119.3° | 120.2° |
C3 | C4 | H10 | H9 | 121.6° | 120.1° |
N | C4 | C3 | O | 63.0° | 56.8° |
C4 | N | C5 | C6 | 3.6° | 56.4° |
C4 | N | C5 | C1 | 139.7° | 123.6° |
C4 | N | C5 | N3 | 177.7° | 123.6° |
C4 | N | C1 | C2 | 49.8° | 58.6° |
C4 | N | C1 | C | 71.3° | 61.4° |
C4 | N | C1 | H | 168.8° | 178.5° |
N | C4 | C3 | H7 | 176.8° | 63.1° |
N | C4 | C3 | H8 | 57.2° | 176.8° |
N | C4 | H10 | H9 | 121.5° | 120.1° |
C3 | O | C2 | C1 | 55.8° | 58.7° |
C3 | O | C2 | H6 | 176.4° | 61.3° |
C3 | O | C2 | H5 | 64.8° | 178.6° |
O | C3 | H7 | H8 | 119.4° | 120.1° |
O | C3 | C4 | H10 | 177.6° | 176.8° |
O | C3 | C4 | H9 | 56.5° | 63.1° |
C7 | C6 | C5 | H11 | 180.0° | 179.6° |
C7 | C6 | C5 | N | 178.7° | 179.6° |
C7 | C6 | C5 | N3 | 0.0° | 0.4° |
C6 | C7 | C8 | N1 | 179.3° | 179.9° |
C6 | C7 | C8 | C10 | 0.0° | 0.2° |
C5 | C6 | C7 | C8 | 0.0° | 0.4° |
C6 | C5 | N | N3 | 178.8° | 180.0° |
C6 | C5 | N | C1 | 136.1° | 180.0° |
C6 | C5 | N3 | C10 | 0.1° | 0.0° |
C7 | C8 | N1 | C10 | 179.4° | 180.0° |
C7 | C8 | N1 | C9 | 179.3° | 180.0° |
C7 | C8 | C10 | N3 | 0.1° | 0.2° |
C7 | C8 | C10 | N2 | 179.6° | 180.0° |
C8 | C7 | C6 | H11 | 180.0° | 180.0° |
O | C2 | C1 | N | 47.8° | 56.9° |
O | C2 | C1 | H6 | 120.6° | 120.0° |
O | C2 | C1 | H5 | 120.6° | 119.9° |
O | C2 | C1 | C | 74.7° | 63.0° |
O | C2 | C1 | H | 167.1° | 176.8° |
O | C2 | H6 | H5 | 118.2° | 120.1° |
C2 | O | C3 | H7 | 175.9° | 61.2° |
C2 | O | C3 | H8 | 56.3° | 178.7° |
C5 | N | C1 | C2 | 167.7° | 177.6° |
C5 | N | C1 | C | 71.2° | 62.5° |
N | C5 | N3 | C10 | 178.7° | 180.0° |
C5 | N | C1 | H | 48.7° | 57.6° |
C5 | N | C4 | H10 | 45.7° | 57.7° |
C5 | N | C4 | H9 | 75.4° | 62.4° |
N | C5 | C6 | H11 | 1.3° | 0.0° |
C1 | N | C5 | N3 | 42.7° | 0.0° |
N | C1 | C2 | C | 122.6° | 119.9° |
N | C1 | C2 | H | 119.3° | 119.9° |
N | C1 | C | H | 120.2° | 120.1° |
N | C1 | C2 | H6 | 168.4° | 63.0° |
N | C1 | C2 | H5 | 72.7° | 176.8° |
N | C1 | C | H2 | 180.0° | 179.9° |
N | C1 | C | H3 | 60.0° | 60.1° |
N | C1 | C | H4 | 60.0° | 59.9° |
C1 | N | C4 | H10 | 175.9° | 178.5° |
C1 | N | C4 | H9 | 63.0° | 61.4° |
C5 | N3 | C10 | C8 | 0.1° | 0.3° |
C5 | N3 | C10 | N2 | 179.5° | 180.0° |
N3 | C5 | C6 | H11 | 180.0° | 180.0° |
N1 | C8 | C10 | N3 | 179.5° | 179.8° |
N1 | C8 | C10 | N2 | 0.1° | 0.0° |
C8 | N1 | C9 | N2 | 0.4° | 0.0° |
C8 | N1 | C9 | C11 | 179.0° | 180.0° |
C10 | C8 | N1 | C9 | 0.1° | 0.0° |
C8 | C10 | N3 | N2 | 179.5° | 179.7° |
C8 | C10 | N2 | C9 | 0.3° | 0.0° |
C8 | C10 | N2 | H12 | 179.7° | 180.0° |
N1 | C9 | N2 | C10 | 0.4° | 0.0° |
N1 | C9 | N2 | C11 | 179.3° | 180.0° |
N1 | C9 | C11 | C12 | 0.3° | 0.2° |
N1 | C9 | C11 | N5 | 179.5° | 179.9° |
N1 | C9 | N2 | H12 | 179.6° | 180.0° |
C2 | C1 | C | H | 118.2° | 120.1° |
C1 | C2 | H6 | H5 | 118.2° | 120.1° |
C2 | C1 | C | H2 | 58.4° | 60.1° |
C2 | C1 | C | H3 | 178.4° | 179.9° |
C2 | C1 | C | H4 | 61.6° | 59.9° |
C | C1 | C2 | H6 | 45.9° | 177.0° |
C | C1 | C2 | H5 | 164.7° | 56.9° |
C1 | C | H2 | H3 | 120.0° | 120.0° |
C1 | C | H2 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
N3 | C10 | N2 | C9 | 179.2° | 179.8° |
N3 | C10 | N2 | H12 | 0.7° | 0.2° |
C10 | N2 | C9 | H12 | 180.0° | 180.0° |
C10 | N2 | C9 | C11 | 178.9° | 180.0° |
N2 | C9 | C11 | C12 | 179.6° | 179.8° |
N2 | C9 | C11 | N5 | 0.2° | 0.0° |
C9 | C11 | C12 | N5 | 179.8° | 179.8° |
C9 | C11 | C12 | C13 | 179.7° | 179.8° |
C9 | C11 | N5 | N4 | 179.8° | 179.8° |
C9 | C11 | C12 | H13 | 0.3° | 0.2° |
C11 | C9 | N2 | H12 | 1.1° | 0.0° |
C11 | C12 | C13 | H13 | 180.0° | 179.9° |
C11 | C12 | C13 | N4 | 0.1° | 0.0° |
C12 | C11 | N5 | N4 | 0.1° | 0.0° |
C11 | C12 | C13 | H14 | 179.9° | 180.0° |
C13 | C12 | C11 | N5 | 0.1° | 0.0° |
C12 | C13 | N4 | H14 | 180.0° | 180.0° |
C12 | C13 | N4 | N5 | 0.1° | 0.0° |
C12 | C13 | N4 | H15 | 179.9° | 180.0° |
C11 | N5 | N4 | C13 | 0.0° | 0.0° |
N5 | C11 | C12 | H13 | 179.8° | 179.9° |
C11 | N5 | N4 | H15 | 180.0° | 179.9° |
C13 | N4 | N5 | H15 | 180.0° | 179.9° |
N4 | C13 | C12 | H13 | 179.9° | 179.9° |
N5 | N4 | C13 | H14 | 179.9° | 180.0° |
H | C1 | C2 | H6 | 72.3° | 56.9° |
H | C1 | C2 | H5 | 46.5° | 63.3° |
H | C1 | C | H2 | 59.8° | 60.0° |
H | C1 | C | H3 | 60.2° | 60.0° |
H | C1 | C | H4 | 179.8° | 180.0° |
H7 | C3 | C4 | H10 | 57.3° | 56.9° |
H7 | C3 | C4 | H9 | 63.7° | 177.0° |
H8 | C3 | C4 | H10 | 62.2° | 63.2° |
H8 | C3 | C4 | H9 | 176.7° | 56.9° |
H13 | C12 | C13 | H14 | 0.2° | 0.0° |
H14 | C13 | N4 | H15 | 0.1° | 0.0° |
H16 | C14 | C15 | H18 | 56.5° | 56.8° |
H16 | C14 | C15 | H19 | 175.9° | 176.9° |
H17 | C14 | C15 | H18 | 64.1° | 63.2° |
H17 | C14 | C15 | H19 | 55.4° | 56.9° |
H21 | C16 | C17 | H1 | 55.3° | 56.9° |
H20 | C16 | C17 | H1 | 64.1° | 63.3° |
H1 | C17 | C18 | H22 | 59.1° | 174.7° |
H1 | C17 | C18 | H23 | 60.9° | 65.2° |
H1 | C17 | C18 | H24 | 179.1° | 54.8° |
H22 | C18 | H23 | H24 | 120.0° | 120.0° |
H2 | C | H3 | H4 | 120.0° | 120.0° |