KZP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C02 | N03 | sing | 1.46Å | 1.51Å | |
N03 | C28 | sing | 1.36Å | 1.40Å | Aromatic |
N03 | N04 | sing | 1.40Å | 1.38Å | Aromatic |
N29 | C28 | doub | 1.33Å | 1.38Å | Aromatic |
N29 | C30 | sing | 1.32Å | 1.35Å | Aromatic |
C28 | C27 | sing | 1.41Å | 1.44Å | Aromatic |
N04 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
C30 | N31 | doub | 1.32Å | 1.38Å | Aromatic |
C05 | C27 | sing | 1.47Å | 1.45Å | Aromatic |
C05 | C06 | sing | 1.43Å | 1.42Å | |
C27 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
N31 | C32 | sing | 1.33Å | 1.35Å | Aromatic |
C32 | N33 | sing | 1.38Å | 1.41Å | |
C06 | C07 | trip | 1.17Å | 1.21Å | |
C07 | C08 | sing | 1.43Å | 1.42Å | |
C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
C11 | N12 | sing | 1.33Å | 1.36Å | Aromatic |
C08 | C09 | doub | 1.46Å | 1.41Å | Aromatic |
C08 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C09 | C22 | sing | 1.42Å | 1.38Å | Aromatic |
N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
C26 | C25 | sing | 1.51Å | 1.47Å | |
C25 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
C22 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
C22 | C23 | doub | 1.40Å | 1.43Å | Aromatic |
C13 | N14 | sing | 1.39Å | 1.41Å | |
C24 | C23 | sing | 1.36Å | 1.37Å | Aromatic |
N14 | C15 | sing | 1.40Å | 1.42Å | |
C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
C15 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | CL1 | sing | 1.74Å | 1.72Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
N14 | H2 | sing | 0.97Å | 1.00Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C30 | H4 | sing | 1.08Å | 1.08Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C02 | H8 | sing | 1.09Å | 1.10Å | |
C02 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C24 | H15 | sing | 1.08Å | 1.08Å | |
C26 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
N33 | H19 | sing | 0.97Å | 1.00Å | |
N33 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | N03 | 115.8° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C02 | C01 | H6 | 109.5° | 109.5° |
C02 | C01 | H7 | 109.5° | 109.5° |
C01 | C02 | H8 | 107.8° | 109.5° |
C01 | C02 | H9 | 107.8° | 109.5° |
C02 | N03 | C28 | 129.0° | 125.3° |
C02 | N03 | N04 | 121.6° | 125.3° |
N03 | C02 | H8 | 107.9° | 109.4° |
N03 | C02 | H9 | 107.9° | 109.5° |
C28 | N03 | N04 | 109.4° | 109.4° |
N03 | C28 | N29 | 128.3° | 134.4° |
N03 | C28 | C27 | 106.9° | 107.0° |
N03 | N04 | C05 | 110.0° | 109.8° |
C28 | N29 | C30 | 113.1° | 120.7° |
N29 | C28 | C27 | 124.8° | 118.6° |
N29 | C30 | N31 | 127.8° | 122.7° |
N29 | C30 | H4 | 116.1° | 118.7° |
C28 | C27 | C05 | 106.2° | 106.4° |
C28 | C27 | C32 | 115.6° | 118.6° |
N04 | C05 | C27 | 107.5° | 107.3° |
N04 | C05 | C06 | 119.8° | 126.3° |
C30 | N31 | C32 | 117.9° | 121.1° |
N31 | C30 | H4 | 116.1° | 118.7° |
C27 | C05 | C06 | 132.7° | 126.4° |
C05 | C27 | C32 | 138.2° | 135.0° |
C05 | C06 | C07 | 178.9° | 180.0° |
C27 | C32 | N31 | 120.8° | 118.3° |
C27 | C32 | N33 | 121.3° | 120.8° |
N31 | C32 | N33 | 118.0° | 120.9° |
C32 | N33 | H19 | 109.5° | 120.1° |
C32 | N33 | H20 | 109.5° | 120.0° |
C06 | C07 | C08 | 176.3° | 180.0° |
C07 | C08 | C09 | 117.6° | 120.8° |
C07 | C08 | C25 | 127.7° | 120.8° |
C11 | C10 | C09 | 120.6° | 118.8° |
C10 | C11 | N12 | 124.1° | 121.9° |
C11 | C10 | H1 | 119.7° | 120.6° |
C10 | C11 | H10 | 117.9° | 119.1° |
C10 | C09 | C08 | 119.2° | 122.4° |
C10 | C09 | C22 | 117.6° | 118.5° |
C09 | C10 | H1 | 119.7° | 120.6° |
C11 | N12 | C13 | 115.3° | 122.7° |
N12 | C11 | H10 | 118.0° | 119.0° |
C09 | C08 | C25 | 114.7° | 118.4° |
C08 | C09 | C22 | 123.2° | 119.0° |
C08 | C25 | C26 | 117.4° | 119.7° |
C08 | C25 | C24 | 123.6° | 120.6° |
C09 | C22 | C13 | 118.1° | 118.4° |
C09 | C22 | C23 | 120.9° | 119.5° |
N12 | C13 | C22 | 124.3° | 119.6° |
N12 | C13 | N14 | 116.9° | 120.2° |
C26 | C25 | C24 | 119.0° | 119.7° |
C25 | C26 | H16 | 109.5° | 109.5° |
C25 | C26 | H17 | 109.4° | 109.5° |
C25 | C26 | H18 | 109.5° | 109.5° |
C25 | C24 | C23 | 120.2° | 121.9° |
C25 | C24 | H15 | 119.9° | 119.1° |
C13 | C22 | C23 | 121.0° | 122.1° |
C22 | C13 | N14 | 118.9° | 120.1° |
C22 | C23 | C24 | 117.4° | 120.6° |
C22 | C23 | H14 | 121.3° | 119.7° |
C13 | N14 | C15 | 118.3° | 120.0° |
C13 | N14 | H2 | 120.9° | 120.0° |
C24 | C23 | H14 | 121.3° | 119.7° |
C23 | C24 | H15 | 119.9° | 119.1° |
N14 | C15 | C16 | 123.0° | 120.0° |
N14 | C15 | C21 | 118.1° | 120.1° |
C15 | N14 | H2 | 120.8° | 120.0° |
C16 | C15 | C21 | 118.9° | 119.9° |
C15 | C16 | C17 | 122.0° | 119.9° |
C15 | C16 | H3 | 119.0° | 120.1° |
C15 | C21 | C20 | 118.9° | 119.9° |
C15 | C21 | H13 | 120.6° | 120.0° |
C16 | C17 | C18 | 117.9° | 120.1° |
C17 | C16 | H3 | 119.0° | 120.0° |
C16 | C17 | H11 | 121.1° | 120.0° |
C21 | C20 | C18 | 120.8° | 120.1° |
C21 | C20 | H12 | 119.6° | 120.0° |
C20 | C21 | H13 | 120.5° | 120.1° |
C17 | C18 | C20 | 121.6° | 120.1° |
C17 | C18 | CL1 | 117.6° | 119.9° |
C18 | C17 | H11 | 121.1° | 119.9° |
C20 | C18 | CL1 | 120.8° | 120.0° |
C18 | C20 | H12 | 119.6° | 119.9° |
H5 | C01 | H6 | 109.5° | 109.4° |
H5 | C01 | H7 | 109.5° | 109.4° |
H6 | C01 | H7 | 109.4° | 109.5° |
H8 | C02 | H9 | 109.5° | 109.4° |
H16 | C26 | H17 | 109.5° | 109.4° |
H16 | C26 | H18 | 109.4° | 109.4° |
H17 | C26 | H18 | 109.5° | 109.5° |
H19 | N33 | H20 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | N03 | H8 | 120.9° | 120.0° |
C01 | C02 | N03 | H9 | 120.9° | 120.1° |
C01 | C02 | N03 | C28 | 127.5° | 90.0° |
C01 | C02 | N03 | N04 | 52.1° | 90.0° |
C02 | C01 | H5 | H6 | 120.0° | 120.0° |
C02 | C01 | H5 | H7 | 120.0° | 120.0° |
C02 | C01 | H6 | H7 | 120.0° | 120.1° |
C01 | C02 | H8 | H9 | 117.1° | 120.0° |
C02 | N03 | C28 | N04 | 179.6° | 180.0° |
C02 | N03 | C28 | N29 | 0.3° | 0.5° |
C02 | N03 | C28 | C27 | 179.7° | 180.0° |
C02 | N03 | N04 | C05 | 179.9° | 180.0° |
N03 | C02 | C01 | H5 | 180.0° | 60.0° |
N03 | C02 | C01 | H6 | 60.0° | 60.0° |
N03 | C02 | C01 | H7 | 60.0° | 179.9° |
N03 | C02 | H8 | H9 | 117.2° | 119.9° |
N03 | C28 | N29 | C27 | 180.0° | 179.5° |
N03 | C28 | N29 | C30 | 180.0° | 180.0° |
C28 | N03 | N04 | C05 | 0.2° | 0.0° |
N03 | C28 | C27 | C05 | 0.1° | 0.0° |
N03 | C28 | C27 | C32 | 179.9° | 179.7° |
C28 | N03 | C02 | H8 | 6.6° | 30.0° |
C28 | N03 | C02 | H9 | 111.7° | 150.0° |
N04 | N03 | C28 | N29 | 180.0° | 179.5° |
N04 | N03 | C28 | C27 | 0.0° | 0.0° |
N03 | N04 | C05 | C27 | 0.3° | 0.0° |
N03 | N04 | C05 | C06 | 179.7° | 179.5° |
N04 | N03 | C02 | H8 | 173.0° | 150.0° |
N04 | N03 | C02 | H9 | 68.8° | 30.1° |
C28 | N29 | C30 | N31 | 0.1° | 0.1° |
N29 | C28 | C27 | C05 | 179.9° | 179.6° |
N29 | C28 | C27 | C32 | 0.1° | 0.7° |
C28 | N29 | C30 | H4 | 179.9° | 179.7° |
C30 | N29 | C28 | C27 | 0.0° | 0.5° |
N29 | C30 | N31 | H4 | 180.0° | 179.8° |
N29 | C30 | N31 | C32 | 0.0° | 0.2° |
C28 | C27 | C05 | N04 | 0.2° | 0.0° |
C28 | C27 | C05 | C32 | 179.8° | 179.6° |
C28 | C27 | C05 | C06 | 179.7° | 179.6° |
C28 | C27 | C32 | N31 | 0.1° | 0.4° |
C28 | C27 | C32 | N33 | 179.9° | 179.6° |
N04 | C05 | C27 | C06 | 180.0° | 179.5° |
N04 | C05 | C27 | C32 | 180.0° | 179.6° |
N04 | C05 | C06 | C07 | 82.1° | 149.7° |
C30 | N31 | C32 | C27 | 0.0° | 0.0° |
C30 | N31 | C32 | N33 | 179.8° | 180.0° |
C05 | C27 | C32 | N31 | 179.8° | 180.0° |
C05 | C27 | C32 | N33 | 0.4° | 0.1° |
C27 | C05 | C06 | C07 | 98.0° | 30.9° |
C06 | C05 | C27 | C32 | 0.0° | 0.1° |
C05 | C06 | C07 | C08 | 5.8° | 83.6° |
C27 | C32 | N31 | N33 | 179.8° | 180.0° |
C27 | C32 | N33 | H19 | 179.8° | 0.0° |
C27 | C32 | N33 | H20 | 60.2° | 180.0° |
C32 | N31 | C30 | H4 | 179.9° | 180.0° |
N31 | C32 | N33 | H19 | 0.0° | 180.0° |
N31 | C32 | N33 | H20 | 120.0° | 0.0° |
C32 | N33 | H19 | H20 | 120.1° | 180.0° |
C06 | C07 | C08 | C09 | 3.0° | 65.6° |
C06 | C07 | C08 | C25 | 176.9° | 114.5° |
C07 | C08 | C09 | C10 | 0.2° | 0.1° |
C07 | C08 | C09 | C25 | 179.9° | 180.0° |
C07 | C08 | C09 | C22 | 180.0° | 180.0° |
C07 | C08 | C25 | C26 | 0.1° | 0.0° |
C07 | C08 | C25 | C24 | 180.0° | 179.9° |
C11 | C10 | C09 | H1 | 180.0° | 179.8° |
C10 | C11 | N12 | H10 | 180.0° | 179.9° |
C11 | C10 | C09 | C08 | 179.9° | 180.0° |
C11 | C10 | C09 | C22 | 0.3° | 0.0° |
C10 | C11 | N12 | C13 | 1.0° | 0.1° |
C09 | C10 | C11 | N12 | 0.6° | 0.0° |
C10 | C09 | C08 | C22 | 179.8° | 180.0° |
C10 | C09 | C08 | C25 | 180.0° | 180.0° |
C10 | C09 | C22 | C13 | 0.3° | 0.1° |
C10 | C09 | C22 | C23 | 179.9° | 180.0° |
C09 | C10 | C11 | H10 | 179.3° | 179.9° |
C11 | N12 | C13 | C22 | 1.0° | 0.1° |
C11 | N12 | C13 | N14 | 179.8° | 180.0° |
N12 | C11 | C10 | H1 | 179.4° | 179.7° |
C09 | C08 | C25 | C26 | 179.9° | 180.0° |
C09 | C08 | C25 | C24 | 0.2° | 0.0° |
C08 | C09 | C22 | C13 | 179.9° | 180.0° |
C08 | C09 | C22 | C23 | 0.1° | 0.1° |
C08 | C09 | C10 | H1 | 0.0° | 0.2° |
C25 | C08 | C09 | C22 | 0.2° | 0.0° |
C08 | C25 | C26 | C24 | 179.9° | 179.9° |
C08 | C25 | C24 | C23 | 0.1° | 0.0° |
C08 | C25 | C24 | H15 | 179.8° | 179.9° |
C08 | C25 | C26 | H16 | 89.9° | 90.0° |
C08 | C25 | C26 | H17 | 150.1° | 150.0° |
C08 | C25 | C26 | H18 | 30.0° | 30.0° |
C09 | C22 | C13 | N12 | 0.7° | 0.1° |
C09 | C22 | C13 | C23 | 179.8° | 179.9° |
C09 | C22 | C13 | N14 | 179.9° | 180.0° |
C09 | C22 | C23 | C24 | 0.1° | 0.1° |
C22 | C09 | C10 | H1 | 179.8° | 179.7° |
C09 | C22 | C23 | H14 | 180.0° | 180.0° |
N12 | C13 | C22 | N14 | 179.2° | 179.9° |
N12 | C13 | C22 | C23 | 179.5° | 180.0° |
N12 | C13 | N14 | C15 | 44.0° | 5.5° |
N12 | C13 | N14 | H2 | 136.0° | 174.5° |
C13 | N12 | C11 | H10 | 179.0° | 180.0° |
C26 | C25 | C24 | C23 | 180.0° | 179.9° |
C26 | C25 | C24 | H15 | 0.1° | 0.1° |
C25 | C26 | H16 | H17 | 120.0° | 120.1° |
C25 | C26 | H16 | H18 | 120.0° | 120.0° |
C25 | C26 | H17 | H18 | 120.0° | 120.1° |
C25 | C24 | C23 | C22 | 0.1° | 0.0° |
C25 | C24 | C23 | H15 | 180.0° | 179.9° |
C25 | C24 | C23 | H14 | 179.9° | 180.0° |
C24 | C25 | C26 | H16 | 90.0° | 90.1° |
C24 | C25 | C26 | H17 | 30.0° | 29.9° |
C24 | C25 | C26 | H18 | 150.1° | 150.0° |
C13 | C22 | C23 | C24 | 179.8° | 180.0° |
C22 | C13 | N14 | C15 | 136.8° | 174.4° |
C22 | C13 | N14 | H2 | 43.2° | 5.6° |
C13 | C22 | C23 | H14 | 0.2° | 0.1° |
C23 | C22 | C13 | N14 | 0.3° | 0.1° |
C22 | C23 | C24 | H14 | 180.0° | 179.9° |
C22 | C23 | C24 | H15 | 179.9° | 179.9° |
C13 | N14 | C15 | H2 | 180.0° | 180.0° |
C13 | N14 | C15 | C16 | 24.6° | 146.9° |
C13 | N14 | C15 | C21 | 155.5° | 33.1° |
N14 | C15 | C16 | C21 | 179.9° | 180.0° |
N14 | C15 | C16 | C17 | 179.7° | 180.0° |
N14 | C15 | C21 | C20 | 180.0° | 179.4° |
N14 | C15 | C16 | H3 | 0.3° | 0.3° |
N14 | C15 | C21 | H13 | 0.0° | 0.0° |
C15 | C16 | C17 | H3 | 180.0° | 179.7° |
C16 | C15 | C21 | C20 | 0.1° | 0.5° |
C15 | C16 | C17 | C18 | 0.4° | 0.2° |
C16 | C15 | N14 | H2 | 155.4° | 33.1° |
C15 | C16 | C17 | H11 | 179.6° | 179.7° |
C16 | C15 | C21 | H13 | 179.9° | 180.0° |
C21 | C15 | C16 | C17 | 0.4° | 0.0° |
C15 | C21 | C20 | H13 | 180.0° | 179.4° |
C15 | C21 | C20 | C18 | 0.1° | 0.8° |
C21 | C15 | N14 | H2 | 24.5° | 146.9° |
C21 | C15 | C16 | H3 | 179.6° | 179.7° |
C15 | C21 | C20 | H12 | 179.9° | 179.7° |
C16 | C17 | C18 | H11 | 180.0° | 179.9° |
C16 | C17 | C18 | C20 | 0.2° | 0.0° |
C16 | C17 | C18 | CL1 | 179.8° | 180.0° |
C21 | C20 | C18 | C17 | 0.1° | 0.6° |
C21 | C20 | C18 | H12 | 180.0° | 179.5° |
C21 | C20 | C18 | CL1 | 180.0° | 179.4° |
C17 | C18 | C20 | CL1 | 180.0° | 180.0° |
C18 | C17 | C16 | H3 | 179.6° | 180.0° |
C17 | C18 | C20 | H12 | 179.9° | 180.0° |
C20 | C18 | C17 | H11 | 179.8° | 180.0° |
C18 | C20 | C21 | H13 | 179.9° | 179.7° |
CL1 | C18 | C17 | H11 | 0.2° | 0.0° |
CL1 | C18 | C20 | H12 | 0.0° | 0.0° |
H1 | C10 | C11 | H10 | 0.6° | 0.2° |
H3 | C16 | C17 | H11 | 0.4° | 0.1° |
H5 | C01 | H6 | H7 | 120.0° | 119.9° |
H5 | C01 | C02 | H8 | 59.1° | 60.0° |
H5 | C01 | C02 | H9 | 59.0° | 180.0° |
H6 | C01 | C02 | H8 | 60.9° | 179.9° |
H6 | C01 | C02 | H9 | 179.1° | 60.1° |
H7 | C01 | C02 | H8 | 179.1° | 60.0° |
H7 | C01 | C02 | H9 | 61.0° | 60.0° |
H12 | C20 | C21 | H13 | 0.2° | 0.3° |
H14 | C23 | C24 | H15 | 0.1° | 0.0° |
H16 | C26 | H17 | H18 | 120.0° | 119.9° |