3ZC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | N02 | sing | 1.47Å | 1.42Å | |
N02 | C03 | sing | 1.35Å | 1.43Å | |
O04 | C03 | doub | 1.22Å | 1.22Å | |
C03 | C05 | sing | 1.47Å | 1.53Å | |
C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
C05 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
C11 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
C10 | C09 | sing | 1.42Å | 1.37Å | Aromatic |
C07 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.41Å | 1.44Å | Aromatic |
C09 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | O15 | sing | 1.36Å | 1.40Å | |
C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
C25 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
C24 | N23 | sing | 1.31Å | 1.35Å | Aromatic |
O15 | C16 | sing | 1.36Å | 1.42Å | |
C16 | C17 | doub | 1.41Å | 1.45Å | Aromatic |
N23 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
C17 | C22 | sing | 1.42Å | 1.37Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
C22 | C21 | sing | 1.40Å | 1.45Å | Aromatic |
C18 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
C21 | C20 | doub | 1.36Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | O32 | sing | 1.36Å | 1.43Å | |
C20 | O26 | sing | 1.36Å | 1.42Å | |
C33 | O32 | sing | 1.43Å | 1.43Å | |
O26 | C27 | sing | 1.43Å | 1.43Å | |
C27 | C28 | sing | 1.53Å | 1.55Å | |
C28 | N31 | sing | 1.47Å | 1.44Å | |
C28 | C29 | sing | 1.53Å | 1.52Å | |
C28 | C30 | sing | 1.53Å | 1.52Å | |
C29 | C30 | sing | 1.53Å | 1.53Å | |
C21 | H1 | sing | 1.08Å | 1.08Å | |
C24 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
N02 | H6 | sing | 0.97Å | 1.00Å | |
C06 | H7 | sing | 1.08Å | 1.08Å | |
C07 | H8 | sing | 1.08Å | 1.08Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C18 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C27 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
N31 | H21 | sing | 1.01Å | 1.00Å | |
N31 | H22 | sing | 1.01Å | 1.00Å | |
C33 | H24 | sing | 1.09Å | 1.10Å | |
C33 | H25 | sing | 1.09Å | 1.10Å | |
C33 | H26 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | N02 | C03 | 119.0° | 120.0° |
N02 | C01 | H3 | 109.5° | 109.4° |
N02 | C01 | H4 | 109.5° | 109.4° |
N02 | C01 | H5 | 109.4° | 109.5° |
C01 | N02 | H6 | 120.5° | 120.0° |
N02 | C03 | O04 | 120.2° | 120.0° |
N02 | C03 | C05 | 118.6° | 120.0° |
C03 | N02 | H6 | 120.5° | 120.0° |
O04 | C03 | C05 | 121.1° | 120.0° |
C03 | C05 | C06 | 119.7° | 120.3° |
C03 | C05 | C10 | 120.2° | 120.4° |
C06 | C05 | C10 | 120.0° | 119.3° |
C05 | C06 | C07 | 120.7° | 120.7° |
C05 | C06 | H7 | 119.7° | 119.6° |
C05 | C10 | C11 | 120.1° | 121.2° |
C05 | C10 | C09 | 119.7° | 119.2° |
C06 | C07 | C08 | 118.5° | 121.2° |
C07 | C06 | H7 | 119.6° | 119.7° |
C06 | C07 | H8 | 120.7° | 119.4° |
C10 | C11 | C12 | 121.8° | 120.0° |
C11 | C10 | C09 | 120.2° | 119.6° |
C10 | C11 | H10 | 119.1° | 120.0° |
C11 | C12 | C13 | 117.4° | 120.9° |
C12 | C11 | H10 | 119.1° | 120.0° |
C11 | C12 | H11 | 121.3° | 119.5° |
C10 | C09 | C08 | 120.3° | 119.5° |
C10 | C09 | C14 | 118.8° | 119.4° |
C07 | C08 | C09 | 120.6° | 120.1° |
C08 | C07 | H8 | 120.7° | 119.4° |
C07 | C08 | H9 | 119.7° | 119.9° |
C12 | C13 | C14 | 122.3° | 120.6° |
C12 | C13 | O15 | 117.5° | 119.6° |
C13 | C12 | H11 | 121.3° | 119.6° |
C08 | C09 | C14 | 120.9° | 121.1° |
C09 | C08 | H9 | 119.7° | 119.9° |
C09 | C14 | C13 | 119.6° | 119.5° |
C09 | C14 | H12 | 120.2° | 120.3° |
C14 | C13 | O15 | 120.3° | 119.7° |
C13 | C14 | H12 | 120.2° | 120.2° |
C13 | O15 | C16 | 112.2° | 118.0° |
C24 | C25 | C16 | 115.7° | 119.7° |
C25 | C24 | N23 | 122.7° | 121.8° |
C25 | C24 | H2 | 118.6° | 119.1° |
C24 | C25 | H14 | 122.2° | 120.1° |
C25 | C16 | O15 | 126.6° | 121.0° |
C25 | C16 | C17 | 120.1° | 117.9° |
C16 | C25 | H14 | 122.1° | 120.1° |
C24 | N23 | C22 | 121.8° | 121.7° |
N23 | C24 | H2 | 118.6° | 119.1° |
O15 | C16 | C17 | 113.3° | 121.1° |
C16 | C17 | C22 | 119.5° | 119.0° |
C16 | C17 | C18 | 118.6° | 121.2° |
N23 | C22 | C17 | 120.1° | 119.9° |
N23 | C22 | C21 | 121.3° | 120.9° |
C22 | C17 | C18 | 121.9° | 119.8° |
C17 | C22 | C21 | 118.6° | 119.2° |
C17 | C18 | C19 | 119.4° | 119.7° |
C17 | C18 | H13 | 120.3° | 120.2° |
C22 | C21 | C20 | 119.5° | 119.8° |
C22 | C21 | H1 | 120.3° | 120.1° |
C18 | C19 | C20 | 119.4° | 120.7° |
C18 | C19 | O32 | 121.3° | 119.7° |
C19 | C18 | H13 | 120.3° | 120.1° |
C21 | C20 | C19 | 121.2° | 120.9° |
C21 | C20 | O26 | 123.4° | 119.6° |
C20 | C21 | H1 | 120.2° | 120.1° |
C20 | C19 | O32 | 119.3° | 119.7° |
C19 | C20 | O26 | 115.4° | 119.6° |
C19 | O32 | C33 | 113.7° | 117.0° |
C20 | O26 | C27 | 117.7° | 117.0° |
O32 | C33 | H24 | 109.5° | 109.5° |
O32 | C33 | H25 | 109.4° | 109.5° |
O32 | C33 | H26 | 109.5° | 109.5° |
O26 | C27 | C28 | 105.9° | 109.5° |
O26 | C27 | H15 | 110.3° | 109.5° |
O26 | C27 | H16 | 110.4° | 109.4° |
C27 | C28 | N31 | 119.6° | 115.5° |
C27 | C28 | C29 | 117.2° | 117.5° |
C27 | C28 | C30 | 114.8° | 117.5° |
C28 | C27 | H15 | 110.4° | 109.5° |
C28 | C27 | H16 | 110.4° | 109.5° |
N31 | C28 | C29 | 116.5° | 117.5° |
N31 | C28 | C30 | 114.6° | 117.5° |
C28 | N31 | H21 | 109.5° | 111.0° |
C28 | N31 | H22 | 109.4° | 111.0° |
C29 | C28 | C30 | 60.1° | 60.0° |
C28 | C29 | C30 | 59.8° | 60.0° |
C28 | C29 | H17 | 120.0° | 117.5° |
C28 | C29 | H18 | 120.1° | 117.5° |
C28 | C30 | C29 | 60.0° | 60.0° |
C28 | C30 | H19 | 120.0° | 117.5° |
C28 | C30 | H20 | 120.0° | 117.5° |
C30 | C29 | H17 | 120.0° | 117.4° |
C30 | C29 | H18 | 120.0° | 117.5° |
C29 | C30 | H19 | 120.0° | 117.5° |
C29 | C30 | H20 | 120.0° | 117.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H5 | 109.5° | 109.5° |
H15 | C27 | H16 | 109.5° | 109.5° |
H17 | C29 | H18 | 109.4° | 115.6° |
H19 | C30 | H20 | 109.4° | 115.6° |
H21 | N31 | H22 | 109.5° | 111.0° |
H24 | C33 | H25 | 109.5° | 109.4° |
H24 | C33 | H26 | 109.5° | 109.5° |
H25 | C33 | H26 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | N02 | C03 | H6 | 180.0° | 180.0° |
C01 | N02 | C03 | O04 | 0.1° | 0.0° |
C01 | N02 | C03 | C05 | 179.0° | 180.0° |
N02 | C01 | H3 | H4 | 120.0° | 119.9° |
N02 | C01 | H3 | H5 | 120.0° | 120.1° |
N02 | C01 | H4 | H5 | 120.0° | 120.1° |
N02 | C03 | O04 | C05 | 178.8° | 180.0° |
N02 | C03 | C05 | C06 | 30.3° | 6.4° |
N02 | C03 | C05 | C10 | 150.5° | 173.6° |
C03 | N02 | C01 | H3 | 180.0° | 60.1° |
C03 | N02 | C01 | H4 | 60.0° | 180.0° |
C03 | N02 | C01 | H5 | 60.0° | 60.0° |
O04 | C03 | C05 | C06 | 148.5° | 173.6° |
O04 | C03 | C05 | C10 | 30.7° | 6.3° |
O04 | C03 | N02 | H6 | 179.9° | 180.0° |
C03 | C05 | C06 | C10 | 179.2° | 180.0° |
C03 | C05 | C06 | C07 | 179.5° | 180.0° |
C03 | C05 | C10 | C11 | 0.9° | 0.2° |
C03 | C05 | C10 | C09 | 179.0° | 180.0° |
C05 | C03 | N02 | H6 | 1.0° | 0.0° |
C03 | C05 | C06 | H7 | 0.5° | 0.0° |
C05 | C06 | C07 | H7 | 180.0° | 179.9° |
C06 | C05 | C10 | C11 | 179.9° | 179.7° |
C06 | C05 | C10 | C09 | 0.2° | 0.0° |
C05 | C06 | C07 | C08 | 0.8° | 0.0° |
C05 | C06 | C07 | H8 | 179.2° | 180.0° |
C10 | C05 | C06 | C07 | 0.3° | 0.0° |
C05 | C10 | C11 | C09 | 179.9° | 179.8° |
C05 | C10 | C11 | C12 | 179.6° | 179.7° |
C05 | C10 | C09 | C08 | 0.2° | 0.1° |
C05 | C10 | C09 | C14 | 179.8° | 180.0° |
C10 | C05 | C06 | H7 | 179.7° | 180.0° |
C05 | C10 | C11 | H10 | 0.4° | 0.2° |
C06 | C07 | C08 | H8 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.8° | 0.0° |
C06 | C07 | C08 | H9 | 179.2° | 179.9° |
C10 | C11 | C12 | H10 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.1° | 0.1° |
C11 | C10 | C09 | C08 | 179.9° | 179.7° |
C11 | C10 | C09 | C14 | 0.3° | 0.2° |
C10 | C11 | C12 | H11 | 179.9° | 180.0° |
C12 | C11 | C10 | C09 | 0.3° | 0.1° |
C11 | C12 | C13 | H11 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.6° | 0.2° |
C11 | C12 | C13 | O15 | 179.5° | 179.7° |
C10 | C09 | C08 | C07 | 0.3° | 0.1° |
C10 | C09 | C08 | C14 | 179.6° | 179.9° |
C10 | C09 | C14 | C13 | 0.9° | 0.4° |
C10 | C09 | C08 | H9 | 179.7° | 180.0° |
C09 | C10 | C11 | H10 | 179.7° | 180.0° |
C10 | C09 | C14 | H12 | 179.1° | 180.0° |
C07 | C08 | C09 | H9 | 180.0° | 179.9° |
C07 | C08 | C09 | C14 | 179.3° | 180.0° |
C08 | C07 | C06 | H7 | 179.2° | 179.9° |
C12 | C13 | C14 | C09 | 1.1° | 0.4° |
C12 | C13 | C14 | O15 | 178.9° | 179.6° |
C12 | C13 | O15 | C16 | 85.0° | 113.5° |
C13 | C12 | C11 | H10 | 179.9° | 180.0° |
C12 | C13 | C14 | H12 | 178.9° | 180.0° |
C08 | C09 | C14 | C13 | 179.4° | 179.5° |
C09 | C08 | C07 | H8 | 179.2° | 180.0° |
C08 | C09 | C14 | H12 | 0.5° | 0.1° |
C09 | C14 | C13 | H12 | 180.0° | 179.6° |
C09 | C14 | C13 | O15 | 180.0° | 180.0° |
C14 | C09 | C08 | H9 | 0.7° | 0.1° |
C14 | C13 | O15 | C16 | 96.1° | 67.0° |
C14 | C13 | C12 | H11 | 179.4° | 179.8° |
C13 | O15 | C16 | C25 | 7.3° | 6.0° |
C13 | O15 | C16 | C17 | 173.6° | 174.1° |
O15 | C13 | C12 | H11 | 0.5° | 0.2° |
O15 | C13 | C14 | H12 | 0.0° | 0.4° |
C24 | C25 | C16 | H14 | 180.0° | 179.2° |
C25 | C24 | N23 | H2 | 180.0° | 179.4° |
C24 | C25 | C16 | O15 | 179.7° | 179.5° |
C24 | C25 | C16 | C17 | 0.6° | 0.4° |
C25 | C24 | N23 | C22 | 0.0° | 0.6° |
C16 | C25 | C24 | N23 | 0.5° | 0.8° |
C25 | C16 | O15 | C17 | 179.1° | 179.9° |
C25 | C16 | C17 | C22 | 0.2° | 0.0° |
C25 | C16 | C17 | C18 | 179.6° | 179.8° |
C16 | C25 | C24 | H2 | 179.5° | 179.8° |
C24 | N23 | C22 | C17 | 0.4° | 0.1° |
C24 | N23 | C22 | C21 | 179.5° | 179.9° |
N23 | C24 | C25 | H14 | 179.5° | 180.0° |
O15 | C16 | C17 | C22 | 179.4° | 180.0° |
O15 | C16 | C17 | C18 | 1.2° | 0.3° |
O15 | C16 | C25 | H14 | 0.4° | 0.2° |
C16 | C17 | C22 | N23 | 0.3° | 0.2° |
C16 | C17 | C22 | C18 | 179.4° | 179.7° |
C16 | C17 | C22 | C21 | 179.4° | 179.8° |
C16 | C17 | C18 | C19 | 179.9° | 179.7° |
C16 | C17 | C18 | H13 | 0.1° | 0.3° |
C17 | C16 | C25 | H14 | 179.4° | 179.7° |
N23 | C22 | C17 | C21 | 179.1° | 180.0° |
N23 | C22 | C17 | C18 | 179.1° | 180.0° |
N23 | C22 | C21 | C20 | 179.5° | 179.9° |
N23 | C22 | C21 | H1 | 0.5° | 0.1° |
C22 | N23 | C24 | H2 | 180.0° | 180.0° |
C22 | C17 | C18 | C19 | 0.7° | 0.0° |
C17 | C22 | C21 | C20 | 0.5° | 0.1° |
C17 | C22 | C21 | H1 | 179.5° | 179.9° |
C22 | C17 | C18 | H13 | 179.3° | 180.0° |
C18 | C17 | C22 | C21 | 0.0° | 0.0° |
C17 | C18 | C19 | H13 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.9° | 0.0° |
C17 | C18 | C19 | O32 | 179.3° | 180.0° |
C22 | C21 | C20 | H1 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.2° | 0.1° |
C22 | C21 | C20 | O26 | 179.7° | 180.0° |
C18 | C19 | C20 | C21 | 0.5° | 0.1° |
C18 | C19 | C20 | O32 | 179.8° | 180.0° |
C18 | C19 | C20 | O26 | 179.6° | 179.9° |
C18 | C19 | O32 | C33 | 10.7° | 0.0° |
C21 | C20 | C19 | O26 | 179.9° | 179.9° |
C21 | C20 | C19 | O32 | 179.8° | 179.9° |
C21 | C20 | O26 | C27 | 4.1° | 0.1° |
C20 | C19 | O32 | C33 | 169.1° | 180.0° |
C19 | C20 | O26 | C27 | 176.0° | 179.9° |
C19 | C20 | C21 | H1 | 179.8° | 179.9° |
C20 | C19 | C18 | H13 | 179.1° | 180.0° |
O32 | C19 | C20 | O26 | 0.2° | 0.0° |
O32 | C19 | C18 | H13 | 0.7° | 0.0° |
C19 | O32 | C33 | H24 | 180.0° | 60.0° |
C19 | O32 | C33 | H25 | 60.0° | 60.0° |
C19 | O32 | C33 | H26 | 60.0° | 180.0° |
C20 | O26 | C27 | C28 | 178.8° | 180.0° |
O26 | C20 | C21 | H1 | 0.3° | 0.1° |
C20 | O26 | C27 | H15 | 61.8° | 60.0° |
C20 | O26 | C27 | H16 | 59.3° | 60.0° |
O32 | C33 | H24 | H25 | 120.0° | 120.0° |
O32 | C33 | H24 | H26 | 120.0° | 120.1° |
O32 | C33 | H25 | H26 | 120.0° | 120.0° |
O26 | C27 | C28 | H15 | 119.4° | 120.0° |
O26 | C27 | C28 | H16 | 119.4° | 120.0° |
O26 | C27 | C28 | N31 | 41.9° | 29.4° |
O26 | C27 | C28 | C29 | 167.8° | 175.0° |
O26 | C27 | C28 | C30 | 100.1° | 116.3° |
O26 | C27 | H15 | H16 | 121.6° | 119.9° |
C27 | C28 | N31 | C29 | 150.5° | 145.6° |
C27 | C28 | N31 | C30 | 142.1° | 145.7° |
C27 | C28 | C29 | C30 | 104.4° | 107.5° |
C28 | C27 | H15 | H16 | 121.7° | 120.0° |
C27 | C28 | C29 | H17 | 5.0° | 0.1° |
C27 | C28 | C29 | H18 | 146.2° | 145.0° |
C27 | C28 | C30 | H19 | 142.1° | 145.0° |
C27 | C28 | C30 | H20 | 1.1° | 0.0° |
C27 | C28 | N31 | H21 | 180.0° | 34.3° |
C27 | C28 | N31 | H22 | 60.0° | 158.3° |
N31 | C28 | C29 | C30 | 104.4° | 107.5° |
N31 | C28 | C27 | H15 | 161.3° | 90.6° |
N31 | C28 | C27 | H16 | 77.5° | 149.4° |
N31 | C28 | C29 | H17 | 146.1° | 145.1° |
N31 | C28 | C29 | H18 | 5.0° | 0.0° |
N31 | C28 | C30 | H19 | 1.8° | 0.0° |
N31 | C28 | C30 | H20 | 142.9° | 145.0° |
C28 | N31 | H21 | H22 | 120.0° | 124.0° |
C28 | C29 | C30 | H17 | 109.4° | 107.5° |
C28 | C29 | C30 | H18 | 109.5° | 107.5° |
C29 | C28 | C27 | H15 | 48.4° | 55.0° |
C29 | C28 | C27 | H16 | 72.8° | 65.0° |
C28 | C29 | H17 | H18 | 144.9° | 145.8° |
C29 | C28 | C30 | H19 | 109.5° | 107.5° |
C29 | C28 | C30 | H20 | 109.5° | 107.5° |
C29 | C28 | N31 | H21 | 29.5° | 180.0° |
C29 | C28 | N31 | H22 | 90.5° | 56.1° |
C30 | C28 | C27 | H15 | 19.3° | 123.7° |
C30 | C28 | C27 | H16 | 140.5° | 3.7° |
C28 | C30 | H19 | H20 | 144.7° | 145.7° |
C30 | C28 | N31 | H21 | 37.9° | 111.4° |
C30 | C28 | N31 | H22 | 157.9° | 12.6° |
C30 | C29 | H17 | H18 | 144.8° | 145.6° |
C29 | C30 | H19 | H20 | 144.7° | 145.7° |
H2 | C24 | C25 | H14 | 0.5° | 0.6° |
H3 | C01 | H4 | H5 | 120.0° | 120.0° |
H3 | C01 | N02 | H6 | 0.0° | 120.0° |
H4 | C01 | N02 | H6 | 120.0° | 0.1° |
H5 | C01 | N02 | H6 | 120.0° | 120.0° |
H7 | C06 | C07 | H8 | 0.8° | 0.1° |
H8 | C07 | C08 | H9 | 0.8° | 0.1° |
H10 | C11 | C12 | H11 | 0.1° | 0.1° |
H17 | C29 | C30 | H19 | 141.1° | 145.0° |
H17 | C29 | C30 | H20 | 0.1° | 0.0° |
H18 | C29 | C30 | H19 | 0.0° | 0.1° |
H18 | C29 | C30 | H20 | 141.0° | 145.0° |
H24 | C33 | H25 | H26 | 120.0° | 120.0° |