9KE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | N15 | sing | 1.47Å | 1.42Å | |
C16 | C17 | sing | 1.51Å | 1.49Å | |
O01 | C02 | doub | 1.21Å | 1.20Å | |
N15 | C02 | sing | 1.34Å | 1.49Å | |
N15 | C14 | sing | 1.46Å | 1.47Å | |
C02 | C03 | sing | 1.50Å | 1.57Å | |
C23 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | C13 | sing | 1.53Å | 1.47Å | |
C03 | N04 | sing | 1.47Å | 1.49Å | |
C22 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
C13 | N04 | sing | 1.47Å | 1.48Å | |
C20 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
C20 | CL1 | sing | 1.74Å | 1.71Å | |
N04 | C05 | sing | 1.47Å | 1.49Å | |
C05 | C06 | sing | 1.53Å | 1.54Å | |
C06 | C07 | sing | 1.53Å | 1.51Å | |
C07 | N08 | sing | 1.46Å | 1.42Å | |
N08 | C09 | sing | 1.37Å | 1.39Å | Aromatic |
N08 | C12 | sing | 1.35Å | 1.34Å | Aromatic |
C09 | C10 | doub | 1.35Å | 1.42Å | Aromatic |
C12 | N11 | doub | 1.31Å | 1.36Å | Aromatic |
C10 | N11 | sing | 1.34Å | 1.29Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.08Å | 1.08Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C05 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C07 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N15 | C16 | C17 | 112.2° | 109.5° |
C16 | N15 | C02 | 117.2° | 118.5° |
C16 | N15 | C14 | 121.0° | 118.5° |
N15 | C16 | H18 | 108.8° | 109.4° |
N15 | C16 | H19 | 108.8° | 109.5° |
C16 | C17 | C23 | 122.5° | 120.0° |
C16 | C17 | C18 | 122.2° | 120.0° |
C17 | C16 | H18 | 108.8° | 109.5° |
C17 | C16 | H19 | 108.8° | 109.5° |
O01 | C02 | N15 | 123.6° | 118.7° |
O01 | C02 | C03 | 123.9° | 118.6° |
C02 | N15 | C14 | 121.7° | 122.9° |
N15 | C02 | C03 | 112.5° | 122.8° |
N15 | C14 | C13 | 116.5° | 110.0° |
N15 | C14 | H16 | 107.7° | 109.3° |
N15 | C14 | H17 | 107.7° | 109.3° |
C02 | C03 | N04 | 117.0° | 110.0° |
C02 | C03 | H5 | 107.6° | 109.4° |
C02 | C03 | H6 | 107.6° | 109.4° |
C17 | C23 | C22 | 122.7° | 120.1° |
C23 | C17 | C18 | 115.4° | 120.0° |
C17 | C23 | H22 | 118.7° | 120.0° |
C23 | C22 | C20 | 118.2° | 119.9° |
C23 | C22 | H4 | 120.9° | 120.0° |
C22 | C23 | H22 | 118.7° | 120.0° |
C17 | C18 | C19 | 122.7° | 120.0° |
C17 | C18 | H20 | 118.6° | 120.0° |
C14 | C13 | N04 | 110.6° | 108.8° |
C14 | C13 | H2 | 109.2° | 109.6° |
C14 | C13 | H3 | 109.2° | 109.7° |
C13 | C14 | H16 | 107.7° | 109.4° |
C13 | C14 | H17 | 107.7° | 109.4° |
C03 | N04 | C13 | 106.8° | 110.2° |
C03 | N04 | C05 | 108.1° | 111.0° |
N04 | C03 | H5 | 107.6° | 109.4° |
N04 | C03 | H6 | 107.6° | 109.4° |
C22 | C20 | C19 | 121.6° | 120.0° |
C22 | C20 | CL1 | 118.7° | 120.0° |
C20 | C22 | H4 | 120.9° | 120.0° |
C18 | C19 | C20 | 119.4° | 120.0° |
C19 | C18 | H20 | 118.6° | 120.0° |
C18 | C19 | H21 | 120.3° | 120.0° |
C13 | N04 | C05 | 109.0° | 111.0° |
N04 | C13 | H2 | 109.2° | 109.6° |
N04 | C13 | H3 | 109.2° | 109.5° |
C19 | C20 | CL1 | 119.7° | 120.0° |
C20 | C19 | H21 | 120.3° | 120.0° |
N04 | C05 | C06 | 110.7° | 109.4° |
N04 | C05 | H8 | 109.2° | 109.5° |
N04 | C05 | H9 | 109.2° | 109.5° |
C05 | C06 | C07 | 112.6° | 109.5° |
C06 | C05 | H8 | 109.2° | 109.5° |
C06 | C05 | H9 | 109.1° | 109.5° |
C05 | C06 | H10 | 108.7° | 109.5° |
C05 | C06 | H11 | 108.7° | 109.5° |
C06 | C07 | N08 | 113.6° | 109.5° |
C07 | C06 | H10 | 108.7° | 109.4° |
C07 | C06 | H11 | 108.7° | 109.5° |
C06 | C07 | H12 | 108.4° | 109.4° |
C06 | C07 | H13 | 108.4° | 109.5° |
C07 | N08 | C09 | 125.4° | 126.5° |
C07 | N08 | C12 | 130.3° | 126.4° |
N08 | C07 | H12 | 108.4° | 109.4° |
N08 | C07 | H13 | 108.4° | 109.5° |
C09 | N08 | C12 | 104.3° | 107.2° |
N08 | C09 | C10 | 105.7° | 106.8° |
N08 | C09 | H14 | 127.2° | 126.6° |
N08 | C12 | N11 | 113.8° | 108.7° |
N08 | C12 | H15 | 123.1° | 125.7° |
C09 | C10 | N11 | 110.9° | 108.0° |
C09 | C10 | H1 | 124.6° | 126.0° |
C10 | C09 | H14 | 127.2° | 126.6° |
C12 | N11 | C10 | 105.3° | 109.3° |
N11 | C12 | H15 | 123.1° | 125.6° |
N11 | C10 | H1 | 124.6° | 126.0° |
H2 | C13 | H3 | 109.5° | 109.5° |
H5 | C03 | H6 | 109.4° | 109.3° |
H8 | C05 | H9 | 109.5° | 109.5° |
H10 | C06 | H11 | 109.5° | 109.5° |
H12 | C07 | H13 | 109.5° | 109.5° |
H16 | C14 | H17 | 109.5° | 109.4° |
H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N15 | C16 | C17 | H18 | 120.4° | 120.0° |
N15 | C16 | C17 | H19 | 120.4° | 120.0° |
C16 | N15 | C02 | O01 | 3.2° | 1.6° |
C16 | N15 | C02 | C14 | 175.8° | 179.9° |
C16 | N15 | C02 | C03 | 176.6° | 178.4° |
N15 | C16 | C17 | C23 | 136.5° | 90.3° |
N15 | C16 | C17 | C18 | 42.9° | 90.0° |
C16 | N15 | C14 | C13 | 170.3° | 161.9° |
C16 | N15 | C14 | H16 | 68.6° | 41.7° |
C16 | N15 | C14 | H17 | 49.3° | 78.0° |
N15 | C16 | H18 | H19 | 118.8° | 120.0° |
C17 | C16 | N15 | C02 | 93.0° | 90.1° |
C17 | C16 | N15 | C14 | 82.8° | 90.1° |
C16 | C17 | C23 | C18 | 179.4° | 179.8° |
C16 | C17 | C23 | C22 | 179.9° | 179.7° |
C16 | C17 | C18 | C19 | 179.8° | 180.0° |
C17 | C16 | H18 | H19 | 118.8° | 120.1° |
C16 | C17 | C18 | H20 | 0.2° | 0.1° |
C16 | C17 | C23 | H22 | 0.1° | 0.3° |
O01 | C02 | N15 | C03 | 179.8° | 179.9° |
O01 | C02 | N15 | C14 | 178.9° | 178.3° |
O01 | C02 | C03 | N04 | 157.6° | 162.9° |
O01 | C02 | C03 | H5 | 81.3° | 77.1° |
O01 | C02 | C03 | H6 | 36.5° | 42.7° |
C02 | N15 | C14 | C13 | 14.1° | 18.2° |
N15 | C02 | C03 | N04 | 22.3° | 17.2° |
N15 | C02 | C03 | H5 | 98.8° | 102.9° |
N15 | C02 | C03 | H6 | 143.3° | 137.4° |
C02 | N15 | C14 | H16 | 107.0° | 138.4° |
C02 | N15 | C14 | H17 | 135.1° | 101.9° |
C02 | N15 | C16 | H18 | 27.4° | 30.0° |
C02 | N15 | C16 | H19 | 146.6° | 149.9° |
C14 | N15 | C02 | C03 | 0.9° | 1.7° |
N15 | C14 | C13 | H16 | 121.0° | 120.1° |
N15 | C14 | C13 | H17 | 121.0° | 120.0° |
N15 | C14 | C13 | N04 | 48.0° | 50.3° |
N15 | C14 | C13 | H2 | 168.1° | 69.5° |
N15 | C14 | C13 | H3 | 72.2° | 170.1° |
N15 | C14 | H16 | H17 | 116.8° | 119.6° |
C14 | N15 | C16 | H18 | 156.8° | 149.9° |
C14 | N15 | C16 | H19 | 37.6° | 30.0° |
C02 | C03 | N04 | H5 | 121.1° | 120.1° |
C02 | C03 | N04 | H6 | 121.1° | 120.2° |
C02 | C03 | N04 | C13 | 54.7° | 50.3° |
C02 | C03 | N04 | C05 | 171.8° | 173.7° |
C02 | C03 | H5 | H6 | 116.6° | 119.8° |
C17 | C23 | C22 | H22 | 180.0° | 179.9° |
C17 | C23 | C22 | C20 | 0.3° | 0.7° |
C23 | C17 | C18 | C19 | 0.8° | 0.2° |
C17 | C23 | C22 | H4 | 179.7° | 179.7° |
C23 | C17 | C16 | H18 | 103.1° | 29.7° |
C23 | C17 | C16 | H19 | 16.1° | 149.8° |
C23 | C17 | C18 | H20 | 179.2° | 179.7° |
C22 | C23 | C17 | C18 | 0.7° | 0.1° |
C23 | C22 | C20 | H4 | 180.0° | 179.0° |
C23 | C22 | C20 | C19 | 1.3° | 0.9° |
C23 | C22 | C20 | CL1 | 177.5° | 179.7° |
C17 | C18 | C19 | H20 | 180.0° | 179.9° |
C17 | C18 | C19 | C20 | 0.1° | 0.1° |
C18 | C17 | C16 | H18 | 77.5° | 150.1° |
C18 | C17 | C16 | H19 | 163.3° | 30.0° |
C17 | C18 | C19 | H21 | 179.9° | 180.0° |
C18 | C17 | C23 | H22 | 179.3° | 180.0° |
C14 | C13 | N04 | C03 | 66.7° | 69.0° |
C14 | C13 | N04 | H2 | 120.2° | 119.9° |
C14 | C13 | N04 | H3 | 120.2° | 119.9° |
C14 | C13 | N04 | C05 | 176.8° | 167.6° |
C14 | C13 | H2 | H3 | 119.5° | 120.5° |
C13 | C14 | H16 | H17 | 116.8° | 119.8° |
C03 | N04 | C13 | C05 | 116.5° | 123.4° |
C03 | N04 | C05 | C06 | 169.0° | 67.1° |
C03 | N04 | C13 | H2 | 173.1° | 50.9° |
C03 | N04 | C13 | H3 | 53.4° | 171.0° |
N04 | C03 | H5 | H6 | 116.6° | 119.8° |
C03 | N04 | C05 | H8 | 70.8° | 172.9° |
C03 | N04 | C05 | H9 | 48.8° | 52.9° |
C22 | C20 | C19 | C18 | 1.2° | 0.6° |
C22 | C20 | C19 | CL1 | 178.8° | 179.4° |
C22 | C20 | C19 | H21 | 178.8° | 179.4° |
C20 | C22 | C23 | H22 | 179.7° | 179.4° |
C18 | C19 | C20 | H21 | 180.0° | 180.0° |
C18 | C19 | C20 | CL1 | 177.6° | 180.0° |
C13 | N04 | C05 | C06 | 75.4° | 170.0° |
N04 | C13 | H2 | H3 | 119.5° | 120.2° |
C13 | N04 | C03 | H5 | 66.4° | 69.8° |
C13 | N04 | C03 | H6 | 175.8° | 170.4° |
C13 | N04 | C05 | H8 | 44.8° | 50.0° |
C13 | N04 | C05 | H9 | 164.4° | 70.0° |
N04 | C13 | C14 | H16 | 73.1° | 170.4° |
N04 | C13 | C14 | H17 | 169.0° | 69.7° |
C19 | C20 | C22 | H4 | 178.8° | 180.0° |
C20 | C19 | C18 | H20 | 179.9° | 180.0° |
CL1 | C20 | C22 | H4 | 2.4° | 0.7° |
CL1 | C20 | C19 | H21 | 2.4° | 0.0° |
N04 | C05 | C06 | H8 | 120.2° | 120.0° |
N04 | C05 | C06 | H9 | 120.2° | 120.0° |
N04 | C05 | C06 | C07 | 51.0° | 180.0° |
C05 | N04 | C13 | H2 | 56.6° | 72.5° |
C05 | N04 | C13 | H3 | 63.1° | 47.7° |
C05 | N04 | C03 | H5 | 50.7° | 53.6° |
C05 | N04 | C03 | H6 | 67.1° | 66.2° |
N04 | C05 | H8 | H9 | 119.4° | 120.0° |
N04 | C05 | C06 | H10 | 69.5° | 60.0° |
N04 | C05 | C06 | H11 | 171.5° | 60.0° |
C05 | C06 | C07 | H10 | 120.5° | 120.0° |
C05 | C06 | C07 | H11 | 120.5° | 120.0° |
C05 | C06 | C07 | N08 | 60.8° | 180.0° |
C06 | C05 | H8 | H9 | 119.4° | 120.1° |
C05 | C06 | H10 | H11 | 118.6° | 120.1° |
C05 | C06 | C07 | H12 | 59.8° | 60.0° |
C05 | C06 | C07 | H13 | 178.6° | 60.0° |
C06 | C07 | N08 | H12 | 120.6° | 120.0° |
C06 | C07 | N08 | H13 | 120.6° | 120.0° |
C06 | C07 | N08 | C09 | 142.1° | 89.9° |
C06 | C07 | N08 | C12 | 38.0° | 90.3° |
C07 | C06 | C05 | H8 | 171.2° | 60.1° |
C07 | C06 | C05 | H9 | 69.2° | 60.0° |
C07 | C06 | H10 | H11 | 118.6° | 120.0° |
C06 | C07 | H12 | H13 | 118.1° | 120.0° |
C07 | N08 | C09 | C12 | 180.0° | 179.8° |
C07 | N08 | C09 | C10 | 179.3° | 180.0° |
C07 | N08 | C12 | N11 | 179.4° | 179.8° |
N08 | C07 | C06 | H10 | 178.7° | 60.0° |
N08 | C07 | C06 | H11 | 59.7° | 59.9° |
N08 | C07 | H12 | H13 | 118.1° | 120.0° |
C07 | N08 | C09 | H14 | 0.7° | 0.0° |
C07 | N08 | C12 | H15 | 0.5° | 0.1° |
N08 | C09 | C10 | H14 | 180.0° | 180.0° |
C09 | N08 | C12 | N11 | 0.6° | 0.4° |
N08 | C09 | C10 | N11 | 0.7° | 0.0° |
N08 | C09 | C10 | H1 | 179.3° | 179.7° |
C09 | N08 | C07 | H12 | 21.5° | 30.0° |
C09 | N08 | C07 | H13 | 97.3° | 150.0° |
C09 | N08 | C12 | H15 | 179.4° | 180.0° |
C12 | N08 | C09 | C10 | 0.8° | 0.2° |
N08 | C12 | N11 | H15 | 180.0° | 179.7° |
N08 | C12 | N11 | C10 | 0.2° | 0.4° |
C12 | N08 | C07 | H12 | 158.6° | 149.8° |
C12 | N08 | C07 | H13 | 82.6° | 29.8° |
C12 | N08 | C09 | H14 | 179.2° | 179.8° |
C09 | C10 | N11 | C12 | 0.3° | 0.2° |
C09 | C10 | N11 | H1 | 180.0° | 179.7° |
C12 | N11 | C10 | H1 | 179.6° | 180.0° |
N11 | C10 | C09 | H14 | 179.3° | 180.0° |
C10 | N11 | C12 | H15 | 179.8° | 179.9° |
H1 | C10 | C09 | H14 | 0.7° | 0.2° |
H2 | C13 | C14 | H16 | 47.1° | 50.6° |
H2 | C13 | C14 | H17 | 70.8° | 170.5° |
H3 | C13 | C14 | H16 | 166.8° | 69.7° |
H3 | C13 | C14 | H17 | 48.8° | 50.1° |
H4 | C22 | C23 | H22 | 0.3° | 0.4° |
H8 | C05 | C06 | H10 | 50.7° | 180.0° |
H8 | C05 | C06 | H11 | 68.3° | 59.9° |
H9 | C05 | C06 | H10 | 170.3° | 60.0° |
H9 | C05 | C06 | H11 | 51.3° | 180.0° |
H10 | C06 | C07 | H12 | 60.7° | 180.0° |
H10 | C06 | C07 | H13 | 58.1° | 60.0° |
H11 | C06 | C07 | H12 | 179.7° | 60.0° |
H11 | C06 | C07 | H13 | 60.9° | 180.0° |
H20 | C18 | C19 | H21 | 0.1° | 0.0° |