K4D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C18 | N19 | sing | 1.47Å | 1.45Å | |
C17 | C16 | sing | 1.53Å | 1.48Å | |
N19 | C14 | sing | 1.47Å | 1.47Å | |
C16 | C15 | sing | 1.53Å | 1.45Å | |
C13 | N12 | sing | 1.47Å | 1.49Å | |
C13 | C14 | sing | 1.53Å | 1.47Å | |
N12 | C10 | sing | 1.35Å | 1.45Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
F04 | C02 | sing | 1.40Å | 1.35Å | |
C10 | C09 | sing | 1.48Å | 1.54Å | |
C10 | O11 | doub | 1.22Å | 1.22Å | |
C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
O06 | C07 | sing | 1.36Å | 1.42Å | |
O06 | C05 | sing | 1.43Å | 1.42Å | |
C09 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
C07 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
C02 | F03 | sing | 1.40Å | 1.32Å | |
C02 | C05 | sing | 1.53Å | 1.54Å | |
C02 | F01 | sing | 1.40Å | 1.33Å | |
F24 | C23 | sing | 1.40Å | 1.34Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C22 | O21 | sing | 1.43Å | 1.40Å | |
F26 | C23 | sing | 1.40Å | 1.31Å | |
C23 | F25 | sing | 1.40Å | 1.33Å | |
C20 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
C20 | O21 | sing | 1.36Å | 1.44Å | |
C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
N12 | H1 | sing | 0.97Å | 1.00Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C15 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.08Å | 1.08Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.08Å | 1.08Å | |
N19 | H20 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C18 | N19 | 112.7° | 109.5° |
C18 | C17 | C16 | 112.0° | 109.2° |
C18 | C17 | H6 | 108.8° | 109.5° |
C18 | C17 | H7 | 108.8° | 109.5° |
C17 | C18 | H17 | 108.6° | 109.5° |
C17 | C18 | H18 | 108.7° | 109.4° |
C18 | N19 | C14 | 113.4° | 111.2° |
N19 | C18 | H17 | 108.6° | 109.5° |
N19 | C18 | H18 | 108.7° | 109.5° |
C18 | N19 | H20 | 108.5° | 111.0° |
C17 | C16 | C15 | 111.1° | 109.2° |
C16 | C17 | H6 | 108.9° | 109.5° |
C16 | C17 | H7 | 108.8° | 109.5° |
C17 | C16 | H15 | 109.1° | 109.6° |
C17 | C16 | H16 | 109.1° | 109.5° |
N19 | C14 | C13 | 106.4° | 109.4° |
N19 | C14 | C15 | 112.8° | 109.5° |
N19 | C14 | H14 | 109.0° | 109.4° |
C14 | N19 | H20 | 108.5° | 111.0° |
C16 | C15 | C14 | 111.7° | 109.3° |
C16 | C15 | H4 | 108.9° | 109.5° |
C16 | C15 | H5 | 108.9° | 109.5° |
C15 | C16 | H15 | 109.1° | 109.5° |
C15 | C16 | H16 | 109.1° | 109.5° |
N12 | C13 | C14 | 114.4° | 109.5° |
C13 | N12 | C10 | 117.0° | 120.0° |
C13 | N12 | H1 | 121.5° | 120.0° |
N12 | C13 | H2 | 108.2° | 109.4° |
N12 | C13 | H3 | 108.2° | 109.5° |
C13 | C14 | C15 | 111.3° | 109.5° |
C14 | C13 | H2 | 108.2° | 109.4° |
C14 | C13 | H3 | 108.2° | 109.5° |
C13 | C14 | H14 | 109.1° | 109.5° |
N12 | C10 | C09 | 122.5° | 120.0° |
N12 | C10 | O11 | 117.4° | 120.0° |
C10 | N12 | H1 | 121.5° | 120.0° |
C14 | C15 | H4 | 108.9° | 109.5° |
C14 | C15 | H5 | 108.9° | 109.5° |
C15 | C14 | H14 | 108.2° | 109.5° |
F04 | C02 | F03 | 108.9° | 109.4° |
F04 | C02 | C05 | 109.8° | 109.4° |
F04 | C02 | F01 | 110.1° | 109.5° |
C09 | C10 | O11 | 120.1° | 120.0° |
C10 | C09 | C08 | 121.2° | 120.1° |
C10 | C09 | C20 | 119.3° | 120.1° |
C09 | C08 | C07 | 120.2° | 119.8° |
C08 | C09 | C20 | 119.5° | 119.7° |
C09 | C08 | H13 | 119.9° | 120.1° |
C08 | C07 | O06 | 121.7° | 119.9° |
C08 | C07 | C28 | 119.5° | 120.2° |
C07 | C08 | H13 | 119.9° | 120.1° |
C07 | O06 | C05 | 112.4° | 117.0° |
O06 | C07 | C28 | 118.8° | 119.9° |
O06 | C05 | C02 | 110.4° | 109.4° |
O06 | C05 | H11 | 109.2° | 109.4° |
O06 | C05 | H12 | 109.3° | 109.5° |
C09 | C20 | C27 | 120.0° | 119.8° |
C09 | C20 | O21 | 121.7° | 120.1° |
C07 | C28 | C27 | 120.1° | 120.3° |
C07 | C28 | H10 | 119.9° | 119.9° |
F03 | C02 | C05 | 109.7° | 109.5° |
F03 | C02 | F01 | 109.2° | 109.5° |
C05 | C02 | F01 | 109.1° | 109.5° |
C02 | C05 | H11 | 109.3° | 109.5° |
C02 | C05 | H12 | 109.3° | 109.5° |
F24 | C23 | C22 | 109.7° | 109.5° |
F24 | C23 | F26 | 109.2° | 109.5° |
F24 | C23 | F25 | 109.7° | 109.4° |
C23 | C22 | O21 | 107.0° | 109.5° |
C22 | C23 | F26 | 110.4° | 109.5° |
C22 | C23 | F25 | 108.6° | 109.5° |
C23 | C22 | H8 | 110.1° | 109.5° |
C23 | C22 | H9 | 110.1° | 109.5° |
C22 | O21 | C20 | 116.7° | 117.0° |
O21 | C22 | H8 | 110.1° | 109.5° |
O21 | C22 | H9 | 110.1° | 109.5° |
F26 | C23 | F25 | 109.2° | 109.5° |
C27 | C20 | O21 | 118.3° | 120.1° |
C20 | C27 | C28 | 120.6° | 120.2° |
C20 | C27 | H19 | 119.7° | 119.9° |
C27 | C28 | H10 | 120.0° | 119.8° |
C28 | C27 | H19 | 119.7° | 119.9° |
H2 | C13 | H3 | 109.5° | 109.5° |
H4 | C15 | H5 | 109.5° | 109.6° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C22 | H9 | 109.5° | 109.5° |
H11 | C05 | H12 | 109.5° | 109.5° |
H15 | C16 | H16 | 109.4° | 109.6° |
H17 | C18 | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C18 | N19 | H17 | 120.5° | 120.1° |
C17 | C18 | N19 | H18 | 120.5° | 120.0° |
C18 | C17 | C16 | H6 | 120.4° | 119.9° |
C18 | C17 | C16 | H7 | 120.4° | 119.9° |
C17 | C18 | N19 | C14 | 48.7° | 61.8° |
C18 | C17 | C16 | C15 | 55.8° | 57.7° |
C18 | C17 | H6 | H7 | 118.8° | 120.1° |
C18 | C17 | C16 | H15 | 176.0° | 62.3° |
C18 | C17 | C16 | H16 | 64.5° | 177.5° |
C17 | C18 | H17 | H18 | 118.5° | 119.9° |
C17 | C18 | N19 | H20 | 71.9° | 174.1° |
N19 | C18 | C17 | C16 | 3.2° | 59.2° |
C18 | N19 | C14 | H20 | 120.6° | 124.1° |
C18 | N19 | C14 | C13 | 73.3° | 178.3° |
C18 | N19 | C14 | C15 | 49.0° | 61.7° |
N19 | C18 | C17 | H6 | 117.2° | 179.1° |
N19 | C18 | C17 | H7 | 123.5° | 60.7° |
C18 | N19 | C14 | H14 | 169.2° | 58.3° |
N19 | C18 | H17 | H18 | 118.5° | 120.0° |
C17 | C16 | C15 | H15 | 120.3° | 120.0° |
C17 | C16 | C15 | H16 | 120.2° | 119.9° |
C17 | C16 | C15 | C14 | 55.3° | 57.7° |
C17 | C16 | C15 | H4 | 65.0° | 177.6° |
C17 | C16 | C15 | H5 | 175.7° | 62.2° |
C16 | C17 | H6 | H7 | 118.8° | 120.1° |
C17 | C16 | H15 | H16 | 119.2° | 120.2° |
C16 | C17 | C18 | H17 | 117.3° | 60.8° |
C16 | C17 | C18 | H18 | 123.7° | 179.3° |
N19 | C14 | C15 | C16 | 3.6° | 59.1° |
N19 | C14 | C13 | N12 | 139.9° | 55.0° |
N19 | C14 | C13 | C15 | 123.3° | 120.0° |
N19 | C14 | C13 | H14 | 117.4° | 119.9° |
N19 | C14 | C15 | H14 | 120.6° | 120.0° |
N19 | C14 | C13 | H2 | 19.2° | 174.9° |
N19 | C14 | C13 | H3 | 99.4° | 65.1° |
N19 | C14 | C15 | H4 | 116.8° | 179.1° |
N19 | C14 | C15 | H5 | 123.9° | 60.8° |
C14 | N19 | C18 | H17 | 169.2° | 58.3° |
C14 | N19 | C18 | H18 | 71.8° | 178.2° |
C16 | C15 | C14 | C13 | 123.1° | 179.1° |
C16 | C15 | C14 | H4 | 120.4° | 120.0° |
C16 | C15 | C14 | H5 | 120.4° | 119.9° |
C16 | C15 | H4 | H5 | 119.0° | 120.1° |
C15 | C16 | C17 | H6 | 64.6° | 177.6° |
C15 | C16 | C17 | H7 | 176.2° | 62.3° |
C16 | C15 | C14 | H14 | 117.0° | 60.8° |
C15 | C16 | H15 | H16 | 119.3° | 120.1° |
N12 | C13 | C14 | H2 | 120.7° | 119.9° |
N12 | C13 | C14 | H3 | 120.7° | 120.1° |
C13 | N12 | C10 | H1 | 180.0° | 179.9° |
N12 | C13 | C14 | C15 | 16.6° | 175.0° |
C13 | N12 | C10 | C09 | 179.0° | 179.9° |
C13 | N12 | C10 | O11 | 0.7° | 0.2° |
N12 | C13 | H2 | H3 | 117.7° | 120.0° |
N12 | C13 | C14 | H14 | 102.7° | 64.9° |
C14 | C13 | N12 | C10 | 98.3° | 180.0° |
C13 | C14 | C15 | H14 | 119.8° | 120.1° |
C14 | C13 | N12 | H1 | 81.7° | 0.1° |
C14 | C13 | H2 | H3 | 117.8° | 120.0° |
C13 | C14 | C15 | H4 | 2.8° | 60.9° |
C13 | C14 | C15 | H5 | 116.5° | 59.2° |
C13 | C14 | N19 | H20 | 166.1° | 54.2° |
N12 | C10 | C09 | O11 | 179.7° | 179.7° |
N12 | C10 | C09 | C08 | 29.8° | 0.3° |
N12 | C10 | C09 | C20 | 149.7° | 179.8° |
C10 | N12 | C13 | H2 | 141.0° | 60.1° |
C10 | N12 | C13 | H3 | 22.5° | 59.9° |
C15 | C14 | C13 | H2 | 104.1° | 65.0° |
C15 | C14 | C13 | H3 | 137.3° | 55.0° |
C14 | C15 | H4 | H5 | 118.9° | 120.1° |
C14 | C15 | C16 | H15 | 175.6° | 62.3° |
C14 | C15 | C16 | H16 | 64.9° | 177.5° |
C15 | C14 | N19 | H20 | 71.5° | 174.2° |
F04 | C02 | C05 | O06 | 59.7° | 180.0° |
F04 | C02 | F03 | C05 | 120.2° | 119.9° |
F04 | C02 | F03 | F01 | 120.3° | 120.0° |
F04 | C02 | C05 | F01 | 120.8° | 120.1° |
F04 | C02 | C05 | H11 | 179.8° | 60.1° |
F04 | C02 | C05 | H12 | 60.5° | 60.0° |
C10 | C09 | C08 | C20 | 179.4° | 180.0° |
C10 | C09 | C08 | C07 | 180.0° | 179.4° |
C10 | C09 | C20 | C27 | 180.0° | 180.0° |
C10 | C09 | C20 | O21 | 0.8° | 0.4° |
C09 | C10 | N12 | H1 | 1.0° | 0.0° |
C10 | C09 | C08 | H13 | 0.1° | 0.0° |
O11 | C10 | C09 | C08 | 150.5° | 180.0° |
O11 | C10 | C09 | C20 | 30.0° | 0.1° |
O11 | C10 | N12 | H1 | 179.3° | 179.7° |
C09 | C08 | C07 | H13 | 180.0° | 179.4° |
C09 | C08 | C07 | O06 | 179.7° | 179.7° |
C09 | C08 | C07 | C28 | 0.3° | 0.9° |
C08 | C09 | C20 | C27 | 0.6° | 0.0° |
C08 | C09 | C20 | O21 | 179.8° | 179.7° |
C08 | C07 | O06 | C28 | 180.0° | 179.4° |
C08 | C07 | O06 | C05 | 165.7° | 179.4° |
C07 | C08 | C09 | C20 | 0.5° | 0.6° |
C08 | C07 | C28 | C27 | 0.0° | 0.6° |
C08 | C07 | C28 | H10 | 180.0° | 179.4° |
C07 | O06 | C05 | C02 | 176.9° | 180.0° |
O06 | C07 | C28 | C27 | 180.0° | 180.0° |
O06 | C07 | C28 | H10 | 0.0° | 0.0° |
C07 | O06 | C05 | H11 | 56.8° | 60.0° |
C07 | O06 | C05 | H12 | 62.9° | 60.0° |
O06 | C07 | C08 | H13 | 0.2° | 0.3° |
C05 | O06 | C07 | C28 | 14.3° | 0.0° |
O06 | C05 | C02 | F03 | 60.0° | 60.0° |
O06 | C05 | C02 | H11 | 120.1° | 120.0° |
O06 | C05 | C02 | H12 | 120.1° | 120.0° |
O06 | C05 | C02 | F01 | 179.6° | 60.0° |
O06 | C05 | H11 | H12 | 119.6° | 120.0° |
C09 | C20 | O21 | C22 | 79.6° | 179.7° |
C09 | C20 | C27 | O21 | 179.3° | 179.6° |
C09 | C20 | C27 | C28 | 0.3° | 0.3° |
C20 | C09 | C08 | H13 | 179.5° | 179.9° |
C09 | C20 | C27 | H19 | 179.7° | 179.7° |
C07 | C28 | C27 | C20 | 0.1° | 0.0° |
C07 | C28 | C27 | H10 | 180.0° | 179.9° |
C28 | C07 | C08 | H13 | 179.7° | 179.7° |
C07 | C28 | C27 | H19 | 180.0° | 180.0° |
F03 | C02 | C05 | F01 | 119.6° | 120.0° |
F03 | C02 | C05 | H11 | 60.1° | 180.0° |
F03 | C02 | C05 | H12 | 179.9° | 60.0° |
C02 | C05 | H11 | H12 | 119.6° | 120.1° |
F01 | C02 | C05 | H11 | 59.4° | 60.0° |
F01 | C02 | C05 | H12 | 60.3° | 180.0° |
F24 | C23 | C22 | F26 | 120.3° | 120.0° |
F24 | C23 | C22 | F25 | 120.0° | 120.0° |
F24 | C23 | C22 | O21 | 94.3° | 60.0° |
F24 | C23 | F26 | F25 | 119.9° | 119.9° |
F24 | C23 | C22 | H8 | 146.0° | 60.0° |
F24 | C23 | C22 | H9 | 25.3° | 180.0° |
C23 | C22 | O21 | H8 | 119.6° | 120.0° |
C23 | C22 | O21 | H9 | 119.6° | 120.0° |
C22 | C23 | F26 | F25 | 119.4° | 120.1° |
C23 | C22 | O21 | C20 | 161.2° | 179.9° |
C23 | C22 | H8 | H9 | 121.1° | 120.0° |
O21 | C22 | C23 | F26 | 145.3° | 180.0° |
O21 | C22 | C23 | F25 | 25.6° | 60.0° |
C22 | O21 | C20 | C27 | 101.2° | 0.1° |
O21 | C22 | H8 | H9 | 121.1° | 120.0° |
F26 | C23 | C22 | H8 | 25.7° | 60.0° |
F26 | C23 | C22 | H9 | 95.1° | 60.0° |
F25 | C23 | C22 | H8 | 94.0° | 180.0° |
F25 | C23 | C22 | H9 | 145.2° | 60.0° |
C20 | C27 | C28 | H19 | 180.0° | 180.0° |
C20 | C27 | C28 | H10 | 180.0° | 179.9° |
O21 | C20 | C27 | C28 | 179.6° | 179.9° |
C20 | O21 | C22 | H8 | 79.1° | 60.0° |
C20 | O21 | C22 | H9 | 41.6° | 60.0° |
O21 | C20 | C27 | H19 | 0.4° | 0.0° |
H1 | N12 | C13 | H2 | 39.0° | 120.0° |
H1 | N12 | C13 | H3 | 157.5° | 120.0° |
H2 | C13 | C14 | H14 | 136.6° | 55.0° |
H3 | C13 | C14 | H14 | 18.0° | 175.0° |
H4 | C15 | C14 | H14 | 122.6° | 59.1° |
H4 | C15 | C16 | H15 | 55.2° | 57.6° |
H4 | C15 | C16 | H16 | 174.8° | 62.5° |
H5 | C15 | C14 | H14 | 3.3° | 179.3° |
H5 | C15 | C16 | H15 | 64.1° | 177.8° |
H5 | C15 | C16 | H16 | 55.4° | 57.6° |
H6 | C17 | C16 | H15 | 55.7° | 57.6° |
H6 | C17 | C16 | H16 | 175.2° | 62.6° |
H6 | C17 | C18 | H17 | 122.3° | 59.1° |
H6 | C17 | C18 | H18 | 3.3° | 60.8° |
H7 | C17 | C16 | H15 | 63.6° | 177.8° |
H7 | C17 | C16 | H16 | 55.9° | 57.6° |
H7 | C17 | C18 | H17 | 3.1° | 179.2° |
H7 | C17 | C18 | H18 | 116.0° | 59.3° |
H10 | C28 | C27 | H19 | 0.0° | 0.1° |
H14 | C14 | N19 | H20 | 48.6° | 65.8° |
H17 | C18 | N19 | H20 | 48.6° | 65.8° |
H18 | C18 | N19 | H20 | 167.6° | 54.2° |