GZR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C31 | C29 | sing | 1.51Å | 1.55Å | |
C29 | C27 | doub | 1.35Å | 1.36Å | Aromatic |
C29 | N06 | sing | 1.34Å | 1.31Å | Aromatic |
C27 | N05 | sing | 1.37Å | 1.32Å | Aromatic |
C26 | C20 | doub | 1.38Å | 1.55Å | Aromatic |
C26 | C23 | sing | 1.39Å | 1.53Å | Aromatic |
N06 | C28 | doub | 1.30Å | 1.35Å | Aromatic |
N05 | C28 | sing | 1.36Å | 1.34Å | Aromatic |
N05 | C23 | sing | 1.40Å | 1.49Å | |
F01 | C25 | sing | 1.35Å | 1.37Å | |
C20 | C16 | sing | 1.40Å | 1.53Å | Aromatic |
C23 | C24 | doub | 1.40Å | 1.54Å | Aromatic |
C22 | C25 | doub | 1.38Å | 1.51Å | Aromatic |
C22 | C18 | sing | 1.38Å | 1.49Å | Aromatic |
C25 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
C10 | C08 | sing | 1.54Å | 1.59Å | |
C10 | C11 | sing | 1.51Å | 1.36Å | |
C16 | C15 | sing | 1.47Å | 1.55Å | |
C16 | C19 | doub | 1.40Å | 1.51Å | Aromatic |
C08 | C07 | sing | 1.53Å | 1.37Å | |
C11 | C15 | doub | 1.35Å | 1.34Å | |
C11 | C12 | sing | 1.47Å | 1.57Å | |
C18 | C13 | doub | 1.38Å | 1.56Å | Aromatic |
C24 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
C24 | O03 | sing | 1.36Å | 1.41Å | |
C21 | C17 | doub | 1.38Å | 1.51Å | Aromatic |
O02 | C12 | doub | 1.22Å | 1.18Å | |
C12 | N04 | sing | 1.34Å | 1.43Å | |
O03 | C30 | sing | 1.43Å | 1.40Å | |
C13 | C17 | sing | 1.38Å | 1.50Å | Aromatic |
C13 | C09 | sing | 1.51Å | 1.54Å | |
C07 | N04 | sing | 1.46Å | 1.64Å | |
N04 | C09 | sing | 1.46Å | 1.49Å | |
C09 | C14 | sing | 1.53Å | 1.53Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C20 | H6 | sing | 1.08Å | 1.08Å | |
C21 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.08Å | 1.08Å | |
C26 | H9 | sing | 1.08Å | 1.08Å | |
C28 | H10 | sing | 1.08Å | 1.08Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C27 | H22 | sing | 1.08Å | 1.08Å | |
C30 | H23 | sing | 1.09Å | 1.10Å | |
C30 | H24 | sing | 1.09Å | 1.10Å | |
C30 | H25 | sing | 1.09Å | 1.10Å | |
C31 | H26 | sing | 1.09Å | 1.10Å | |
C31 | H27 | sing | 1.09Å | 1.10Å | |
C31 | H28 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C29 | C27 | 126.6° | 125.9° |
C31 | C29 | N06 | 125.4° | 125.9° |
C29 | C31 | H26 | 109.5° | 109.5° |
C29 | C31 | H27 | 109.5° | 109.5° |
C29 | C31 | H28 | 109.5° | 109.5° |
C27 | C29 | N06 | 108.0° | 108.2° |
C29 | C27 | N05 | 107.5° | 106.8° |
C29 | C27 | H22 | 126.2° | 126.6° |
C29 | N06 | C28 | 108.2° | 109.3° |
C27 | N05 | C28 | 108.3° | 107.0° |
C27 | N05 | C23 | 127.3° | 126.5° |
N05 | C27 | H22 | 126.3° | 126.6° |
C20 | C26 | C23 | 119.6° | 120.2° |
C26 | C20 | C16 | 119.8° | 120.0° |
C26 | C20 | H6 | 120.1° | 120.0° |
C20 | C26 | H9 | 120.2° | 119.9° |
C26 | C23 | N05 | 121.0° | 119.9° |
C26 | C23 | C24 | 119.9° | 120.2° |
C23 | C26 | H9 | 120.2° | 119.9° |
N06 | C28 | N05 | 107.9° | 108.6° |
N06 | C28 | H10 | 126.1° | 125.7° |
C28 | N05 | C23 | 124.4° | 126.5° |
N05 | C28 | H10 | 126.1° | 125.7° |
N05 | C23 | C24 | 119.1° | 119.9° |
F01 | C25 | C22 | 119.8° | 120.0° |
F01 | C25 | C21 | 120.1° | 120.0° |
C20 | C16 | C15 | 122.9° | 120.1° |
C20 | C16 | C19 | 120.2° | 119.8° |
C16 | C20 | H6 | 120.1° | 120.0° |
C23 | C24 | C19 | 119.7° | 120.0° |
C23 | C24 | O03 | 120.7° | 120.0° |
C25 | C22 | C18 | 119.7° | 119.9° |
C22 | C25 | C21 | 120.1° | 120.0° |
C25 | C22 | H8 | 120.1° | 120.1° |
C22 | C18 | C13 | 120.3° | 120.0° |
C18 | C22 | H8 | 120.1° | 120.0° |
C22 | C18 | H20 | 119.9° | 120.0° |
C25 | C21 | C17 | 120.1° | 120.0° |
C25 | C21 | H7 | 120.0° | 120.0° |
C08 | C10 | C11 | 115.5° | 107.2° |
C10 | C08 | C07 | 113.5° | 109.1° |
C08 | C10 | H1 | 107.9° | 109.9° |
C08 | C10 | H2 | 107.9° | 109.9° |
C10 | C08 | H13 | 108.5° | 109.5° |
C10 | C08 | H14 | 108.5° | 109.5° |
C10 | C11 | C15 | 117.2° | 121.3° |
C10 | C11 | C12 | 116.5° | 117.4° |
C11 | C10 | H1 | 107.9° | 109.9° |
C11 | C10 | H2 | 107.9° | 109.9° |
C15 | C16 | C19 | 116.9° | 120.1° |
C16 | C15 | C11 | 123.8° | 120.0° |
C16 | C15 | H3 | 118.1° | 120.0° |
C16 | C19 | C24 | 120.7° | 119.9° |
C16 | C19 | H21 | 119.7° | 120.0° |
C08 | C07 | N04 | 110.1° | 111.5° |
C08 | C07 | H11 | 109.3° | 109.1° |
C08 | C07 | H12 | 109.3° | 109.0° |
C07 | C08 | H13 | 108.4° | 109.6° |
C07 | C08 | H14 | 108.5° | 109.5° |
C15 | C11 | C12 | 117.7° | 121.3° |
C11 | C15 | H3 | 118.1° | 120.0° |
C11 | C12 | O02 | 118.3° | 119.8° |
C11 | C12 | N04 | 117.9° | 120.4° |
C18 | C13 | C17 | 120.0° | 120.0° |
C18 | C13 | C09 | 118.6° | 120.0° |
C13 | C18 | H20 | 119.8° | 119.9° |
C19 | C24 | O03 | 119.6° | 120.0° |
C24 | C19 | H21 | 119.6° | 120.1° |
C24 | O03 | C30 | 114.7° | 117.0° |
C21 | C17 | C13 | 119.8° | 120.0° |
C21 | C17 | H5 | 120.1° | 120.0° |
C17 | C21 | H7 | 119.9° | 120.0° |
O02 | C12 | N04 | 123.9° | 119.8° |
C12 | N04 | C07 | 111.1° | 123.5° |
C12 | N04 | C09 | 128.4° | 118.2° |
O03 | C30 | H23 | 109.5° | 109.5° |
O03 | C30 | H24 | 109.4° | 109.5° |
O03 | C30 | H25 | 109.5° | 109.4° |
C17 | C13 | C09 | 121.4° | 120.0° |
C13 | C17 | H5 | 120.1° | 120.0° |
C13 | C09 | N04 | 107.2° | 109.5° |
C13 | C09 | C14 | 112.3° | 109.4° |
C13 | C09 | H15 | 107.2° | 109.5° |
C07 | N04 | C09 | 120.4° | 118.3° |
N04 | C07 | H11 | 109.3° | 109.1° |
N04 | C07 | H12 | 109.3° | 109.1° |
N04 | C09 | C14 | 114.8° | 109.5° |
N04 | C09 | H15 | 107.7° | 109.5° |
C14 | C09 | H15 | 107.3° | 109.4° |
C09 | C14 | H17 | 109.5° | 109.5° |
C09 | C14 | H18 | 109.5° | 109.5° |
C09 | C14 | H19 | 109.5° | 109.5° |
H1 | C10 | H2 | 109.5° | 109.9° |
H11 | C07 | H12 | 109.5° | 109.1° |
H13 | C08 | H14 | 109.5° | 109.6° |
H17 | C14 | H18 | 109.4° | 109.5° |
H17 | C14 | H19 | 109.5° | 109.4° |
H18 | C14 | H19 | 109.5° | 109.4° |
H23 | C30 | H24 | 109.5° | 109.5° |
H23 | C30 | H25 | 109.5° | 109.5° |
H24 | C30 | H25 | 109.5° | 109.4° |
H26 | C31 | H27 | 109.4° | 109.5° |
H26 | C31 | H28 | 109.5° | 109.4° |
H27 | C31 | H28 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C29 | C27 | N06 | 179.8° | 180.0° |
C31 | C29 | C27 | N05 | 179.7° | 180.0° |
C31 | C29 | N06 | C28 | 179.8° | 179.8° |
C31 | C29 | C27 | H22 | 0.3° | 0.1° |
C29 | C31 | H26 | H27 | 120.0° | 120.0° |
C29 | C31 | H26 | H28 | 120.0° | 120.0° |
C29 | C31 | H27 | H28 | 120.0° | 120.0° |
C29 | C27 | N05 | H22 | 180.0° | 179.9° |
C27 | C29 | N06 | C28 | 0.0° | 0.2° |
C29 | C27 | N05 | C28 | 0.2° | 0.1° |
C29 | C27 | N05 | C23 | 179.7° | 179.8° |
C27 | C29 | C31 | H26 | 179.8° | 89.9° |
C27 | C29 | C31 | H27 | 59.8° | 150.0° |
C27 | C29 | C31 | H28 | 60.2° | 30.0° |
N06 | C29 | C27 | N05 | 0.1° | 0.0° |
C29 | N06 | C28 | N05 | 0.1° | 0.3° |
C29 | N06 | C28 | H10 | 179.9° | 180.0° |
N06 | C29 | C27 | H22 | 179.8° | 179.9° |
N06 | C29 | C31 | H26 | 0.0° | 90.0° |
N06 | C29 | C31 | H27 | 120.0° | 30.0° |
N06 | C29 | C31 | H28 | 120.0° | 150.0° |
C27 | N05 | C23 | C26 | 57.3° | 49.9° |
C27 | N05 | C28 | N06 | 0.2° | 0.2° |
C27 | N05 | C28 | C23 | 179.5° | 179.9° |
C27 | N05 | C23 | C24 | 123.0° | 129.4° |
C27 | N05 | C28 | H10 | 179.8° | 180.0° |
C20 | C26 | C23 | H9 | 180.0° | 180.0° |
C20 | C26 | C23 | N05 | 179.8° | 180.0° |
C26 | C20 | C16 | H6 | 180.0° | 179.7° |
C20 | C26 | C23 | C24 | 0.1° | 0.6° |
C26 | C20 | C16 | C15 | 179.4° | 179.7° |
C26 | C20 | C16 | C19 | 0.2° | 0.3° |
C26 | C23 | N05 | C28 | 123.3° | 130.0° |
C26 | C23 | N05 | C24 | 179.7° | 179.4° |
C23 | C26 | C20 | C16 | 0.0° | 0.0° |
C26 | C23 | C24 | C19 | 0.0° | 0.9° |
C26 | C23 | C24 | O03 | 179.8° | 179.7° |
C23 | C26 | C20 | H6 | 179.9° | 179.7° |
N06 | C28 | N05 | H10 | 180.0° | 179.7° |
N06 | C28 | N05 | C23 | 179.7° | 179.7° |
C28 | N05 | C23 | C24 | 56.4° | 50.6° |
C28 | N05 | C27 | H22 | 179.8° | 180.0° |
N05 | C23 | C24 | C19 | 179.8° | 179.7° |
N05 | C23 | C24 | O03 | 0.1° | 0.4° |
N05 | C23 | C26 | H9 | 0.2° | 0.0° |
C23 | N05 | C28 | H10 | 0.3° | 0.1° |
C23 | N05 | C27 | H22 | 0.3° | 0.1° |
F01 | C25 | C22 | C21 | 179.9° | 179.2° |
F01 | C25 | C22 | C18 | 180.0° | 180.0° |
F01 | C25 | C21 | C17 | 180.0° | 179.8° |
F01 | C25 | C21 | H7 | 0.0° | 0.2° |
F01 | C25 | C22 | H8 | 0.0° | 0.8° |
C20 | C16 | C15 | C19 | 179.2° | 180.0° |
C20 | C16 | C15 | C11 | 49.3° | 43.3° |
C20 | C16 | C19 | C24 | 0.3° | 0.0° |
C20 | C16 | C15 | H3 | 130.8° | 136.7° |
C16 | C20 | C26 | H9 | 180.0° | 180.0° |
C20 | C16 | C19 | H21 | 179.7° | 179.4° |
C23 | C24 | C19 | C16 | 0.1° | 0.6° |
C23 | C24 | C19 | O03 | 179.8° | 179.4° |
C23 | C24 | O03 | C30 | 155.8° | 179.4° |
C24 | C23 | C26 | H9 | 179.9° | 179.4° |
C23 | C24 | C19 | H21 | 179.8° | 180.0° |
C25 | C22 | C18 | H8 | 180.0° | 179.2° |
C25 | C22 | C18 | C13 | 0.1° | 0.5° |
C22 | C25 | C21 | C17 | 0.1° | 0.5° |
C22 | C25 | C21 | H7 | 179.9° | 179.4° |
C25 | C22 | C18 | H20 | 179.9° | 180.0° |
C18 | C22 | C25 | C21 | 0.1° | 0.8° |
C22 | C18 | C13 | H20 | 180.0° | 179.6° |
C22 | C18 | C13 | C17 | 0.1° | 0.0° |
C22 | C18 | C13 | C09 | 179.7° | 179.7° |
C25 | C21 | C17 | H7 | 180.0° | 179.9° |
C25 | C21 | C17 | C13 | 0.1° | 0.0° |
C25 | C21 | C17 | H5 | 179.9° | 180.0° |
C21 | C25 | C22 | H8 | 179.9° | 180.0° |
C08 | C10 | C11 | H1 | 120.9° | 119.4° |
C08 | C10 | C11 | H2 | 120.9° | 119.4° |
C10 | C08 | C07 | H13 | 120.6° | 120.0° |
C10 | C08 | C07 | H14 | 120.6° | 119.9° |
C08 | C10 | C11 | C15 | 117.4° | 138.8° |
C08 | C10 | C11 | C12 | 29.8° | 41.1° |
C10 | C08 | C07 | N04 | 58.7° | 53.7° |
C08 | C10 | H1 | H2 | 117.2° | 121.1° |
C10 | C08 | C07 | H11 | 178.8° | 174.3° |
C10 | C08 | C07 | H12 | 61.4° | 66.7° |
C10 | C08 | H13 | H14 | 118.2° | 120.2° |
C10 | C11 | C15 | C16 | 95.8° | 170.2° |
C11 | C10 | C08 | C07 | 20.3° | 61.3° |
C10 | C11 | C15 | C12 | 146.8° | 179.9° |
C10 | C11 | C12 | O02 | 140.2° | 168.1° |
C10 | C11 | C12 | N04 | 39.8° | 11.9° |
C11 | C10 | H1 | H2 | 117.2° | 121.1° |
C10 | C11 | C15 | H3 | 84.2° | 9.8° |
C11 | C10 | C08 | H13 | 100.3° | 58.6° |
C11 | C10 | C08 | H14 | 140.9° | 178.8° |
C16 | C15 | C11 | H3 | 180.0° | 180.0° |
C16 | C15 | C11 | C12 | 117.4° | 9.8° |
C15 | C16 | C19 | C24 | 179.5° | 180.0° |
C15 | C16 | C20 | H6 | 0.5° | 0.0° |
C15 | C16 | C19 | H21 | 0.5° | 0.6° |
C19 | C16 | C15 | C11 | 131.5° | 136.7° |
C16 | C19 | C24 | H21 | 180.0° | 179.4° |
C16 | C19 | C24 | O03 | 180.0° | 180.0° |
C19 | C16 | C15 | H3 | 48.5° | 43.3° |
C19 | C16 | C20 | H6 | 179.8° | 180.0° |
C08 | C07 | N04 | C12 | 47.9° | 24.0° |
C08 | C07 | N04 | H11 | 120.1° | 120.5° |
C08 | C07 | N04 | H12 | 120.1° | 120.4° |
C08 | C07 | N04 | C09 | 130.3° | 155.9° |
C07 | C08 | C10 | H1 | 100.6° | 58.1° |
C07 | C08 | C10 | H2 | 141.2° | 179.2° |
C08 | C07 | H11 | H12 | 119.7° | 119.0° |
C07 | C08 | H13 | H14 | 118.1° | 120.1° |
C15 | C11 | C12 | O02 | 72.8° | 12.0° |
C15 | C11 | C12 | N04 | 107.2° | 168.0° |
C15 | C11 | C10 | H1 | 3.5° | 101.7° |
C15 | C11 | C10 | H2 | 121.7° | 19.4° |
C11 | C12 | O02 | N04 | 180.0° | 180.0° |
C11 | C12 | N04 | C07 | 0.6° | 2.4° |
C11 | C12 | N04 | C09 | 178.6° | 177.6° |
C12 | C11 | C10 | H1 | 150.7° | 78.4° |
C12 | C11 | C10 | H2 | 91.1° | 160.5° |
C12 | C11 | C15 | H3 | 62.6° | 170.2° |
C18 | C13 | C17 | C21 | 0.1° | 0.3° |
C18 | C13 | C17 | C09 | 179.9° | 179.7° |
C18 | C13 | C09 | N04 | 54.9° | 44.9° |
C18 | C13 | C09 | C14 | 178.1° | 75.1° |
C18 | C13 | C17 | H5 | 179.9° | 179.7° |
C13 | C18 | C22 | H8 | 179.9° | 179.7° |
C18 | C13 | C09 | H15 | 60.6° | 165.0° |
C19 | C24 | O03 | C30 | 24.0° | 0.0° |
O03 | C24 | C19 | H21 | 0.0° | 0.6° |
C24 | O03 | C30 | H23 | 180.0° | 180.0° |
C24 | O03 | C30 | H24 | 60.0° | 60.0° |
C24 | O03 | C30 | H25 | 60.0° | 59.9° |
C21 | C17 | C13 | H5 | 180.0° | 179.9° |
C21 | C17 | C13 | C09 | 179.8° | 180.0° |
O02 | C12 | N04 | C07 | 179.5° | 177.6° |
O02 | C12 | N04 | C09 | 1.5° | 2.5° |
C12 | N04 | C09 | C13 | 71.6° | 66.1° |
C12 | N04 | C07 | C09 | 178.2° | 179.9° |
C12 | N04 | C09 | C14 | 54.0° | 173.9° |
C12 | N04 | C07 | H11 | 168.0° | 144.5° |
C12 | N04 | C07 | H12 | 72.2° | 96.4° |
C12 | N04 | C09 | H15 | 173.4° | 53.9° |
O03 | C30 | H23 | H24 | 120.0° | 120.0° |
O03 | C30 | H23 | H25 | 120.0° | 120.0° |
O03 | C30 | H24 | H25 | 120.0° | 119.9° |
C17 | C13 | C09 | N04 | 125.0° | 134.8° |
C17 | C13 | C09 | C14 | 2.0° | 105.2° |
C13 | C17 | C21 | H7 | 179.9° | 179.9° |
C17 | C13 | C09 | H15 | 119.6° | 14.7° |
C17 | C13 | C18 | H20 | 179.9° | 179.5° |
C13 | C09 | N04 | C07 | 106.3° | 113.9° |
C13 | C09 | N04 | C14 | 125.6° | 120.0° |
C13 | C09 | N04 | H15 | 115.1° | 120.0° |
C13 | C09 | C14 | H15 | 117.5° | 119.9° |
C09 | C13 | C17 | H5 | 0.3° | 0.0° |
C13 | C09 | C14 | H17 | 180.0° | 60.1° |
C13 | C09 | C14 | H18 | 60.0° | 60.0° |
C13 | C09 | C14 | H19 | 60.0° | 180.0° |
C09 | C13 | C18 | H20 | 0.2° | 0.2° |
C07 | N04 | C09 | C14 | 128.2° | 6.0° |
N04 | C07 | H11 | H12 | 119.7° | 119.1° |
N04 | C07 | C08 | H13 | 61.9° | 66.2° |
N04 | C07 | C08 | H14 | 179.3° | 173.6° |
C07 | N04 | C09 | H15 | 8.8° | 126.0° |
N04 | C09 | C14 | H15 | 119.6° | 120.1° |
C09 | N04 | C07 | H11 | 10.2° | 35.4° |
C09 | N04 | C07 | H12 | 109.6° | 83.7° |
N04 | C09 | C14 | H17 | 57.1° | 59.9° |
N04 | C09 | C14 | H18 | 62.9° | 180.0° |
N04 | C09 | C14 | H19 | 177.1° | 60.0° |
C09 | C14 | H17 | H18 | 120.0° | 120.1° |
C09 | C14 | H17 | H19 | 120.0° | 120.0° |
C09 | C14 | H18 | H19 | 120.0° | 120.0° |
H1 | C10 | C08 | H13 | 138.8° | 178.1° |
H1 | C10 | C08 | H14 | 20.0° | 61.7° |
H2 | C10 | C08 | H13 | 20.6° | 60.8° |
H2 | C10 | C08 | H14 | 98.2° | 59.4° |
H5 | C17 | C21 | H7 | 0.1° | 0.0° |
H6 | C20 | C26 | H9 | 0.0° | 0.3° |
H8 | C22 | C18 | H20 | 0.1° | 0.7° |
H11 | C07 | C08 | H13 | 58.2° | 54.3° |
H11 | C07 | C08 | H14 | 60.6° | 65.9° |
H12 | C07 | C08 | H13 | 178.0° | 173.3° |
H12 | C07 | C08 | H14 | 59.2° | 53.2° |
H15 | C09 | C14 | H17 | 62.5° | 180.0° |
H15 | C09 | C14 | H18 | 177.5° | 59.9° |
H15 | C09 | C14 | H19 | 57.5° | 60.1° |
H17 | C14 | H18 | H19 | 120.0° | 119.9° |
H23 | C30 | H24 | H25 | 120.0° | 120.0° |
H26 | C31 | H27 | H28 | 120.0° | 120.0° |