ZCF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C02 | sing | 1.51Å | 1.54Å | |
C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C08 | sing | 1.51Å | 1.53Å | |
C12 | C08 | sing | 1.54Å | 1.54Å | |
C12 | C11 | sing | 1.55Å | 1.52Å | |
C08 | C14 | sing | 1.51Å | 1.53Å | |
C08 | C09 | sing | 1.54Å | 1.53Å | |
N02 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
N02 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
C16 | N03 | sing | 1.47Å | 1.47Å | |
C14 | N01 | doub | 1.30Å | 1.34Å | Aromatic |
C15 | C13 | sing | 1.51Å | 1.55Å | |
C15 | N03 | sing | 1.47Å | 1.47Å | |
C09 | C10 | sing | 1.54Å | 1.53Å | |
C13 | O01 | sing | 1.34Å | 1.36Å | Aromatic |
C11 | C10 | sing | 1.55Å | 1.51Å | |
N03 | C17 | sing | 1.47Å | 1.45Å | |
N01 | O01 | sing | 1.21Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.51Å | 1.54Å | |
C18 | C20 | sing | 1.40Å | 1.44Å | Aromatic |
C18 | C19 | doub | 1.35Å | 1.38Å | Aromatic |
C20 | N05 | doub | 1.31Å | 1.36Å | Aromatic |
C19 | N04 | sing | 1.35Å | 1.40Å | Aromatic |
N05 | N04 | sing | 1.40Å | 1.38Å | Aromatic |
N04 | C21 | sing | 1.47Å | 1.46Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C19 | H23 | sing | 1.08Å | 1.08Å | |
C20 | H24 | sing | 1.08Å | 1.08Å | |
C21 | H25 | sing | 1.09Å | 1.10Å | |
C21 | H26 | sing | 1.09Å | 1.10Å | |
C21 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C02 | C01 | 120.7° | 120.0° |
C07 | C02 | C03 | 120.5° | 120.0° |
C02 | C07 | H5 | 109.5° | 109.4° |
C02 | C07 | H6 | 109.5° | 109.5° |
C02 | C07 | H7 | 109.5° | 109.4° |
C01 | C02 | C03 | 118.8° | 120.0° |
C02 | C01 | C06 | 120.5° | 120.0° |
C02 | C01 | H1 | 119.7° | 120.0° |
C02 | C03 | C04 | 121.1° | 120.0° |
C02 | C03 | H2 | 119.5° | 120.0° |
C01 | C06 | C05 | 120.7° | 120.0° |
C06 | C01 | H1 | 119.8° | 120.0° |
C01 | C06 | H4 | 119.6° | 120.0° |
C03 | C04 | C05 | 120.4° | 120.0° |
C04 | C03 | H2 | 119.5° | 120.0° |
C03 | C04 | H3 | 119.8° | 120.0° |
C06 | C05 | C04 | 118.6° | 120.0° |
C06 | C05 | C08 | 122.6° | 120.1° |
C05 | C06 | H4 | 119.7° | 120.0° |
C04 | C05 | C08 | 118.8° | 120.0° |
C05 | C04 | H3 | 119.9° | 120.0° |
C05 | C08 | C12 | 108.4° | 110.1° |
C05 | C08 | C14 | 111.2° | 110.0° |
C05 | C08 | C09 | 120.1° | 110.0° |
C08 | C12 | C11 | 100.5° | 104.2° |
C12 | C08 | C14 | 113.1° | 110.0° |
C12 | C08 | C09 | 102.0° | 106.6° |
C08 | C12 | H14 | 111.7° | 110.4° |
C08 | C12 | H15 | 111.6° | 110.5° |
C12 | C11 | C10 | 101.6° | 102.7° |
C12 | C11 | H12 | 111.4° | 110.7° |
C12 | C11 | H13 | 111.4° | 110.9° |
C11 | C12 | H14 | 111.7° | 110.5° |
C11 | C12 | H15 | 111.7° | 110.6° |
C14 | C08 | C09 | 101.7° | 110.1° |
C08 | C14 | N02 | 121.4° | 126.3° |
C08 | C14 | N01 | 128.8° | 126.3° |
C08 | C09 | C10 | 106.3° | 106.6° |
C08 | C09 | H8 | 110.2° | 110.0° |
C08 | C09 | H9 | 110.3° | 110.0° |
C14 | N02 | C13 | 107.5° | 105.6° |
N02 | C14 | N01 | 109.8° | 107.4° |
N02 | C13 | C15 | 124.3° | 126.6° |
N02 | C13 | O01 | 108.4° | 106.9° |
C16 | N03 | C15 | 110.6° | 111.0° |
C16 | N03 | C17 | 109.5° | 111.0° |
N03 | C16 | H18 | 109.5° | 109.5° |
N03 | C16 | H19 | 109.5° | 109.5° |
N03 | C16 | H20 | 109.5° | 109.5° |
C14 | N01 | O01 | 106.2° | 110.3° |
C13 | C15 | N03 | 110.4° | 109.5° |
C15 | C13 | O01 | 127.3° | 126.5° |
C13 | C15 | H16 | 109.2° | 109.5° |
C13 | C15 | H17 | 109.2° | 109.5° |
C15 | N03 | C17 | 112.5° | 111.0° |
N03 | C15 | H16 | 109.2° | 109.5° |
N03 | C15 | H17 | 109.3° | 109.4° |
C09 | C10 | C11 | 104.9° | 104.2° |
C10 | C09 | H8 | 110.3° | 110.0° |
C10 | C09 | H9 | 110.2° | 110.1° |
C09 | C10 | H10 | 110.6° | 110.5° |
C09 | C10 | H11 | 110.6° | 110.5° |
C13 | O01 | N01 | 108.1° | 109.8° |
C11 | C10 | H10 | 110.6° | 110.4° |
C11 | C10 | H11 | 110.6° | 110.6° |
C10 | C11 | H12 | 111.4° | 110.8° |
C10 | C11 | H13 | 111.4° | 110.8° |
N03 | C17 | C18 | 112.4° | 109.5° |
N03 | C17 | H21 | 108.7° | 109.4° |
N03 | C17 | H22 | 108.7° | 109.5° |
C17 | C18 | C20 | 127.8° | 126.0° |
C17 | C18 | C19 | 127.6° | 126.1° |
C18 | C17 | H21 | 108.7° | 109.5° |
C18 | C17 | H22 | 108.7° | 109.5° |
C20 | C18 | C19 | 104.5° | 107.9° |
C18 | C20 | N05 | 109.6° | 108.2° |
C18 | C20 | H24 | 125.2° | 125.8° |
C18 | C19 | N04 | 109.8° | 107.7° |
C18 | C19 | H23 | 125.1° | 126.1° |
C20 | N05 | N04 | 108.4° | 108.2° |
N05 | C20 | H24 | 125.2° | 126.0° |
C19 | N04 | N05 | 107.6° | 108.0° |
C19 | N04 | C21 | 127.4° | 126.0° |
N04 | C19 | H23 | 125.1° | 126.2° |
N05 | N04 | C21 | 124.9° | 126.0° |
N04 | C21 | H25 | 109.5° | 109.4° |
N04 | C21 | H26 | 109.5° | 109.5° |
N04 | C21 | H27 | 109.4° | 109.5° |
H5 | C07 | H6 | 109.5° | 109.5° |
H5 | C07 | H7 | 109.5° | 109.5° |
H6 | C07 | H7 | 109.5° | 109.5° |
H8 | C09 | H9 | 109.5° | 110.0° |
H10 | C10 | H11 | 109.5° | 110.4° |
H12 | C11 | H13 | 109.5° | 110.7° |
H14 | C12 | H15 | 109.5° | 110.5° |
H16 | C15 | H17 | 109.5° | 109.4° |
H18 | C16 | H19 | 109.4° | 109.4° |
H18 | C16 | H20 | 109.5° | 109.5° |
H19 | C16 | H20 | 109.5° | 109.5° |
H21 | C17 | H22 | 109.4° | 109.5° |
H25 | C21 | H26 | 109.5° | 109.5° |
H25 | C21 | H27 | 109.5° | 109.4° |
H26 | C21 | H27 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C02 | C01 | C03 | 179.6° | 179.9° |
C07 | C02 | C01 | C06 | 179.8° | 180.0° |
C07 | C02 | C03 | C04 | 179.9° | 180.0° |
C07 | C02 | C01 | H1 | 0.2° | 0.3° |
C07 | C02 | C03 | H2 | 0.1° | 0.0° |
C02 | C07 | H5 | H6 | 120.0° | 120.0° |
C02 | C07 | H5 | H7 | 120.0° | 119.9° |
C02 | C07 | H6 | H7 | 120.0° | 119.9° |
C02 | C01 | C06 | H1 | 180.0° | 179.7° |
C01 | C02 | C03 | C04 | 0.3° | 0.1° |
C02 | C01 | C06 | C05 | 0.3° | 0.0° |
C01 | C02 | C03 | H2 | 179.8° | 180.0° |
C02 | C01 | C06 | H4 | 179.7° | 179.8° |
C01 | C02 | C07 | H5 | 90.2° | 90.0° |
C01 | C02 | C07 | H6 | 149.8° | 150.0° |
C01 | C02 | C07 | H7 | 29.8° | 30.0° |
C03 | C02 | C01 | C06 | 0.2° | 0.1° |
C02 | C03 | C04 | H2 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.1° | 0.1° |
C03 | C02 | C01 | H1 | 179.9° | 179.8° |
C02 | C03 | C04 | H3 | 179.9° | 180.0° |
C03 | C02 | C07 | H5 | 90.2° | 90.1° |
C03 | C02 | C07 | H6 | 29.9° | 30.0° |
C03 | C02 | C07 | H7 | 149.8° | 149.9° |
C01 | C06 | C05 | H4 | 180.0° | 179.8° |
C01 | C06 | C05 | C04 | 0.6° | 0.0° |
C01 | C06 | C05 | C08 | 179.7° | 180.0° |
C03 | C04 | C05 | C06 | 0.5° | 0.0° |
C03 | C04 | C05 | H3 | 180.0° | 179.9° |
C03 | C04 | C05 | C08 | 179.8° | 180.0° |
C06 | C05 | C04 | C08 | 179.7° | 180.0° |
C06 | C05 | C08 | C12 | 3.8° | 127.4° |
C06 | C05 | C08 | C14 | 128.7° | 6.1° |
C06 | C05 | C08 | C09 | 112.8° | 115.3° |
C05 | C06 | C01 | H1 | 179.7° | 179.7° |
C06 | C05 | C04 | H3 | 179.5° | 179.9° |
C04 | C05 | C08 | C12 | 175.9° | 52.6° |
C04 | C05 | C08 | C14 | 51.0° | 173.9° |
C04 | C05 | C08 | C09 | 67.6° | 64.6° |
C05 | C04 | C03 | H2 | 179.9° | 180.0° |
C04 | C05 | C06 | H4 | 179.3° | 179.8° |
C05 | C08 | C12 | C14 | 123.8° | 121.3° |
C05 | C08 | C12 | C09 | 127.7° | 119.3° |
C05 | C08 | C12 | C11 | 170.8° | 142.9° |
C05 | C08 | C14 | C09 | 129.1° | 121.4° |
C05 | C08 | C14 | N02 | 75.8° | 58.8° |
C05 | C08 | C14 | N01 | 105.2° | 120.7° |
C05 | C08 | C09 | C10 | 140.8° | 119.3° |
C08 | C05 | C04 | H3 | 0.2° | 0.1° |
C08 | C05 | C06 | H4 | 0.4° | 0.2° |
C05 | C08 | C09 | H8 | 99.6° | 121.4° |
C05 | C08 | C09 | H9 | 21.4° | 0.0° |
C05 | C08 | C12 | H14 | 52.2° | 24.3° |
C05 | C08 | C12 | H15 | 70.7° | 98.3° |
C08 | C12 | C11 | H14 | 118.5° | 118.6° |
C08 | C12 | C11 | H15 | 118.5° | 118.7° |
C12 | C08 | C14 | C09 | 108.7° | 117.2° |
C12 | C08 | C14 | N02 | 46.5° | 62.6° |
C12 | C08 | C14 | N01 | 132.6° | 117.9° |
C12 | C08 | C09 | C10 | 21.0° | 0.0° |
C08 | C12 | C11 | C10 | 49.3° | 37.8° |
C12 | C08 | C09 | H8 | 140.5° | 119.3° |
C12 | C08 | C09 | H9 | 98.4° | 119.3° |
C08 | C12 | C11 | H12 | 168.0° | 80.5° |
C08 | C12 | C11 | H13 | 69.4° | 156.3° |
C08 | C12 | H14 | H15 | 124.1° | 122.6° |
C11 | C12 | C08 | C14 | 65.4° | 95.8° |
C11 | C12 | C08 | C09 | 43.1° | 23.5° |
C12 | C11 | C10 | C09 | 36.3° | 37.9° |
C12 | C11 | C10 | H12 | 118.7° | 118.2° |
C12 | C11 | C10 | H13 | 118.7° | 118.5° |
C12 | C11 | C10 | H10 | 155.6° | 156.6° |
C12 | C11 | C10 | H11 | 83.0° | 80.9° |
C12 | C11 | H12 | H13 | 123.7° | 123.4° |
C11 | C12 | H14 | H15 | 124.2° | 122.7° |
C08 | C14 | N02 | N01 | 179.2° | 179.6° |
C08 | C14 | N02 | C13 | 179.4° | 179.8° |
C14 | C08 | C09 | C10 | 95.9° | 119.3° |
C08 | C14 | N01 | O01 | 179.1° | 180.0° |
C14 | C08 | C09 | H8 | 23.6° | 0.0° |
C14 | C08 | C09 | H9 | 144.6° | 121.4° |
C14 | C08 | C12 | H14 | 176.0° | 145.6° |
C14 | C08 | C12 | H15 | 53.1° | 23.0° |
C09 | C08 | C14 | N02 | 155.1° | 179.8° |
C09 | C08 | C14 | N01 | 23.9° | 0.7° |
C08 | C09 | C10 | H8 | 119.5° | 119.3° |
C08 | C09 | C10 | H9 | 119.5° | 119.3° |
C08 | C09 | C10 | C11 | 9.2° | 23.6° |
C08 | C09 | H8 | H9 | 121.5° | 121.4° |
C08 | C09 | C10 | H10 | 128.5° | 142.3° |
C08 | C09 | C10 | H11 | 110.1° | 95.2° |
C09 | C08 | C12 | H14 | 75.5° | 95.1° |
C09 | C08 | C12 | H15 | 161.6° | 142.3° |
C14 | N02 | C13 | C15 | 179.8° | 179.7° |
C14 | N02 | C13 | O01 | 0.3° | 0.0° |
N02 | C14 | N01 | O01 | 0.0° | 0.4° |
C13 | N02 | C14 | N01 | 0.2° | 0.2° |
N02 | C13 | C15 | O01 | 179.3° | 179.6° |
N02 | C13 | C15 | N03 | 142.9° | 90.3° |
N02 | C13 | O01 | N01 | 0.3° | 0.3° |
N02 | C13 | C15 | H16 | 96.9° | 149.7° |
N02 | C13 | C15 | H17 | 22.8° | 29.7° |
C16 | N03 | C15 | C13 | 52.7° | 66.1° |
C16 | N03 | C15 | C17 | 122.8° | 123.9° |
C16 | N03 | C17 | C18 | 179.9° | 66.1° |
C16 | N03 | C15 | H16 | 172.8° | 54.0° |
C16 | N03 | C15 | H17 | 67.4° | 174.0° |
N03 | C16 | H18 | H19 | 120.0° | 120.0° |
N03 | C16 | H18 | H20 | 120.0° | 120.0° |
N03 | C16 | H19 | H20 | 120.0° | 120.0° |
C16 | N03 | C17 | H21 | 59.6° | 174.0° |
C16 | N03 | C17 | H22 | 59.5° | 54.0° |
C14 | N01 | O01 | C13 | 0.2° | 0.4° |
C13 | C15 | N03 | H16 | 120.1° | 120.1° |
C13 | C15 | N03 | H17 | 120.1° | 120.0° |
C13 | C15 | N03 | C17 | 70.1° | 170.0° |
C15 | C13 | O01 | N01 | 179.7° | 180.0° |
C13 | C15 | H16 | H17 | 119.6° | 120.0° |
N03 | C15 | C13 | O01 | 37.7° | 90.1° |
C15 | N03 | C17 | C18 | 56.5° | 170.0° |
N03 | C15 | H16 | H17 | 119.6° | 119.9° |
C15 | N03 | C16 | H18 | 180.0° | 60.0° |
C15 | N03 | C16 | H19 | 60.0° | 180.0° |
C15 | N03 | C16 | H20 | 60.0° | 60.0° |
C15 | N03 | C17 | H21 | 177.0° | 50.0° |
C15 | N03 | C17 | H22 | 63.9° | 70.0° |
C09 | C10 | C11 | H10 | 119.3° | 118.7° |
C09 | C10 | C11 | H11 | 119.3° | 118.8° |
C10 | C09 | H8 | H9 | 121.5° | 121.4° |
C09 | C10 | H10 | H11 | 122.1° | 122.5° |
C09 | C10 | C11 | H12 | 155.0° | 80.3° |
C09 | C10 | C11 | H13 | 82.4° | 156.4° |
O01 | C13 | C15 | H16 | 82.4° | 30.0° |
O01 | C13 | C15 | H17 | 157.9° | 150.0° |
C11 | C10 | C09 | H8 | 110.3° | 95.7° |
C11 | C10 | C09 | H9 | 128.7° | 142.9° |
C11 | C10 | H10 | H11 | 122.1° | 122.6° |
C10 | C11 | H12 | H13 | 123.7° | 123.3° |
C10 | C11 | C12 | H14 | 69.2° | 80.8° |
C10 | C11 | C12 | H15 | 167.9° | 156.6° |
N03 | C17 | C18 | H21 | 120.4° | 119.9° |
N03 | C17 | C18 | H22 | 120.5° | 120.1° |
N03 | C17 | C18 | C20 | 84.6° | 90.0° |
N03 | C17 | C18 | C19 | 98.8° | 89.7° |
C17 | N03 | C15 | H16 | 50.0° | 69.9° |
C17 | N03 | C15 | H17 | 169.8° | 50.0° |
C17 | N03 | C16 | H18 | 55.5° | 63.9° |
C17 | N03 | C16 | H19 | 175.5° | 56.0° |
C17 | N03 | C16 | H20 | 64.5° | 176.0° |
N03 | C17 | H21 | H22 | 118.7° | 120.0° |
C17 | C18 | C20 | C19 | 177.3° | 179.7° |
C17 | C18 | C20 | N05 | 178.6° | 180.0° |
C17 | C18 | C19 | N04 | 179.0° | 180.0° |
C18 | C17 | H21 | H22 | 118.6° | 120.0° |
C17 | C18 | C19 | H23 | 1.0° | 0.1° |
C17 | C18 | C20 | H24 | 1.4° | 0.0° |
C18 | C20 | N05 | H24 | 180.0° | 179.9° |
C20 | C18 | C19 | N04 | 1.7° | 0.3° |
C18 | C20 | N05 | N04 | 0.5° | 0.2° |
C20 | C18 | C17 | H21 | 155.0° | 150.1° |
C20 | C18 | C17 | H22 | 35.9° | 30.1° |
C20 | C18 | C19 | H23 | 178.3° | 179.8° |
C19 | C18 | C20 | N05 | 1.3° | 0.3° |
C18 | C19 | N04 | H23 | 180.0° | 179.9° |
C18 | C19 | N04 | N05 | 1.5° | 0.2° |
C18 | C19 | N04 | C21 | 179.3° | 179.9° |
C19 | C18 | C17 | H21 | 21.7° | 30.3° |
C19 | C18 | C17 | H22 | 140.8° | 150.3° |
C19 | C18 | C20 | H24 | 178.7° | 179.7° |
C20 | N05 | N04 | C19 | 0.6° | 0.0° |
C20 | N05 | N04 | C21 | 178.5° | 179.9° |
C19 | N04 | N05 | C21 | 177.9° | 179.9° |
C19 | N04 | C21 | H25 | 177.4° | 90.0° |
C19 | N04 | C21 | H26 | 62.6° | 150.0° |
C19 | N04 | C21 | H27 | 57.4° | 29.9° |
N05 | N04 | C19 | H23 | 178.5° | 179.9° |
N04 | N05 | C20 | H24 | 179.5° | 179.8° |
N05 | N04 | C21 | H25 | 0.0° | 89.9° |
N05 | N04 | C21 | H26 | 120.0° | 30.1° |
N05 | N04 | C21 | H27 | 120.0° | 150.2° |
C21 | N04 | C19 | H23 | 0.7° | 0.0° |
N04 | C21 | H25 | H26 | 120.0° | 120.0° |
N04 | C21 | H25 | H27 | 120.0° | 119.9° |
N04 | C21 | H26 | H27 | 120.0° | 120.0° |
H1 | C01 | C06 | H4 | 0.3° | 0.0° |
H2 | C03 | C04 | H3 | 0.1° | 0.1° |
H5 | C07 | H6 | H7 | 120.0° | 120.1° |
H8 | C09 | C10 | H10 | 9.0° | 23.0° |
H8 | C09 | C10 | H11 | 130.4° | 145.5° |
H9 | C09 | C10 | H10 | 112.1° | 98.4° |
H9 | C09 | C10 | H11 | 9.4° | 24.1° |
H10 | C10 | C11 | H12 | 85.7° | 38.4° |
H10 | C10 | C11 | H13 | 36.9° | 84.9° |
H11 | C10 | C11 | H12 | 35.7° | 160.9° |
H11 | C10 | C11 | H13 | 158.3° | 37.6° |
H12 | C11 | C12 | H14 | 49.5° | 160.9° |
H12 | C11 | C12 | H15 | 73.5° | 38.3° |
H13 | C11 | C12 | H14 | 172.1° | 37.6° |
H13 | C11 | C12 | H15 | 49.1° | 85.0° |
H18 | C16 | H19 | H20 | 120.0° | 120.0° |
H25 | C21 | H26 | H27 | 120.0° | 120.0° |