K9T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O56 | P53 | doub | 1.48Å | 1.60Å | |
O54 | P53 | sing | 1.61Å | 1.54Å | |
P53 | O58 | sing | 1.61Å | 1.57Å | |
P53 | O52 | sing | 1.61Å | 1.60Å | |
O52 | C49 | sing | 1.43Å | 1.44Å | |
C49 | C46 | sing | 1.53Å | 1.48Å | |
C46 | O45 | sing | 1.43Å | 1.43Å | |
O45 | C44 | sing | 1.36Å | 1.37Å | |
C42 | C44 | doub | 1.38Å | 1.37Å | Aromatic |
C42 | C41 | sing | 1.40Å | 1.42Å | Aromatic |
C44 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
O15 | S14 | doub | 1.42Å | 1.44Å | |
N40 | C41 | doub | 1.34Å | 1.38Å | Aromatic |
N40 | C38 | sing | 1.31Å | 1.32Å | Aromatic |
C41 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
C06 | C05 | sing | 1.53Å | 1.53Å | |
C17 | S14 | sing | 1.76Å | 1.78Å | |
C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
S14 | C05 | sing | 1.81Å | 1.82Å | |
S14 | O16 | doub | 1.42Å | 1.44Å | |
C38 | N37 | doub | 1.32Å | 1.34Å | Aromatic |
C05 | C10 | sing | 1.53Å | 1.52Å | |
C05 | C01 | sing | 1.53Å | 1.54Å | |
C20 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
C20 | C21 | doub | 1.41Å | 1.44Å | Aromatic |
N37 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
C21 | N22 | sing | 1.38Å | 1.36Å | |
N22 | C24 | sing | 1.40Å | 1.42Å | |
C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
C27 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
C35 | C34 | doub | 1.41Å | 1.40Å | Aromatic |
C29 | C34 | sing | 1.40Å | 1.40Å | Aromatic |
C29 | S30 | sing | 1.76Å | 1.73Å | Aromatic |
C34 | N33 | sing | 1.35Å | 1.40Å | Aromatic |
S30 | C31 | sing | 1.71Å | 1.73Å | Aromatic |
N33 | C31 | doub | 1.28Å | 1.29Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C10 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C06 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
N22 | H11 | sing | 0.97Å | 1.00Å | |
C25 | H12 | sing | 1.08Å | 1.08Å | |
C27 | H13 | sing | 1.08Å | 1.08Å | |
C31 | H14 | sing | 1.08Å | 1.08Å | |
C35 | H15 | sing | 1.08Å | 1.08Å | |
C38 | H16 | sing | 1.08Å | 1.08Å | |
C42 | H17 | sing | 1.08Å | 1.08Å | |
C46 | H18 | sing | 1.09Å | 1.10Å | |
C46 | H19 | sing | 1.09Å | 1.10Å | |
C49 | H20 | sing | 1.09Å | 1.10Å | |
C49 | H21 | sing | 1.09Å | 1.10Å | |
O54 | H22 | sing | 0.97Å | 0.95Å | |
O58 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O56 | P53 | O54 | 112.6° | 109.5° |
O56 | P53 | O58 | 108.0° | 109.5° |
O56 | P53 | O52 | 109.2° | 109.4° |
O54 | P53 | O58 | 115.0° | 109.5° |
O54 | P53 | O52 | 107.8° | 109.4° |
P53 | O54 | H22 | 109.5° | 114.0° |
O58 | P53 | O52 | 103.8° | 109.5° |
P53 | O58 | H23 | 109.5° | 114.0° |
P53 | O52 | C49 | 118.1° | 123.0° |
O52 | C49 | C46 | 108.4° | 109.5° |
O52 | C49 | H20 | 109.8° | 109.5° |
O52 | C49 | H21 | 109.8° | 109.5° |
C49 | C46 | O45 | 106.0° | 109.5° |
C49 | C46 | H18 | 110.3° | 109.5° |
C49 | C46 | H19 | 110.3° | 109.5° |
C46 | C49 | H20 | 109.8° | 109.4° |
C46 | C49 | H21 | 109.7° | 109.4° |
C46 | O45 | C44 | 119.1° | 117.0° |
O45 | C46 | H18 | 110.3° | 109.4° |
O45 | C46 | H19 | 110.3° | 109.4° |
O45 | C44 | C42 | 124.3° | 119.6° |
O45 | C44 | C17 | 115.5° | 119.6° |
C44 | C42 | C41 | 120.6° | 119.4° |
C42 | C44 | C17 | 120.0° | 120.8° |
C44 | C42 | H17 | 119.7° | 120.3° |
C42 | C41 | N40 | 118.1° | 121.9° |
C42 | C41 | C20 | 119.4° | 119.4° |
C41 | C42 | H17 | 119.7° | 120.3° |
C44 | C17 | S14 | 124.7° | 119.6° |
C44 | C17 | C18 | 120.1° | 120.8° |
O15 | S14 | C17 | 107.4° | 104.3° |
O15 | S14 | C05 | 107.8° | 110.6° |
O15 | S14 | O16 | 119.2° | 121.1° |
C41 | N40 | C38 | 115.3° | 120.5° |
N40 | C41 | C20 | 122.5° | 118.7° |
N40 | C38 | N37 | 128.3° | 122.9° |
N40 | C38 | H16 | 115.8° | 118.6° |
C41 | C20 | C18 | 119.1° | 119.9° |
C41 | C20 | C21 | 115.4° | 118.1° |
C06 | C05 | S14 | 107.7° | 109.5° |
C06 | C05 | C10 | 111.1° | 109.5° |
C06 | C05 | C01 | 111.2° | 109.5° |
C05 | C06 | H7 | 109.5° | 109.5° |
C05 | C06 | H8 | 109.5° | 109.5° |
C05 | C06 | H9 | 109.4° | 109.5° |
S14 | C17 | C18 | 114.4° | 119.6° |
C17 | S14 | C05 | 108.5° | 104.5° |
C17 | S14 | O16 | 105.8° | 104.2° |
C17 | C18 | C20 | 120.6° | 119.8° |
C17 | C18 | H10 | 119.7° | 120.1° |
C05 | S14 | O16 | 107.8° | 110.5° |
S14 | C05 | C10 | 105.7° | 109.5° |
S14 | C05 | C01 | 110.0° | 109.5° |
C38 | N37 | C21 | 116.8° | 121.5° |
N37 | C38 | H16 | 115.8° | 118.6° |
C10 | C05 | C01 | 111.0° | 109.4° |
C05 | C10 | H1 | 109.5° | 109.4° |
C05 | C10 | H2 | 109.5° | 109.5° |
C05 | C10 | H3 | 109.5° | 109.4° |
C05 | C01 | H4 | 109.5° | 109.5° |
C05 | C01 | H5 | 109.5° | 109.4° |
C05 | C01 | H6 | 109.5° | 109.4° |
C18 | C20 | C21 | 125.4° | 122.0° |
C20 | C18 | H10 | 119.7° | 120.1° |
C20 | C21 | N37 | 121.5° | 118.2° |
C20 | C21 | N22 | 119.8° | 120.9° |
N37 | C21 | N22 | 118.5° | 120.9° |
C21 | N22 | C24 | 125.0° | 120.0° |
C21 | N22 | H11 | 117.5° | 120.0° |
N22 | C24 | C25 | 119.9° | 119.8° |
N22 | C24 | C35 | 119.9° | 119.8° |
C24 | N22 | H11 | 117.5° | 120.0° |
C24 | C25 | C27 | 120.6° | 120.0° |
C25 | C24 | C35 | 119.9° | 120.4° |
C24 | C25 | H12 | 119.7° | 120.0° |
C25 | C27 | C29 | 118.9° | 120.2° |
C27 | C25 | H12 | 119.7° | 120.0° |
C25 | C27 | H13 | 120.5° | 119.9° |
C24 | C35 | C34 | 120.3° | 120.3° |
C24 | C35 | H15 | 119.9° | 119.8° |
C27 | C29 | C34 | 121.6° | 120.5° |
C27 | C29 | S30 | 129.0° | 131.6° |
C29 | C27 | H13 | 120.5° | 119.9° |
C35 | C34 | C29 | 118.5° | 118.6° |
C35 | C34 | N33 | 126.8° | 129.5° |
C34 | C35 | H15 | 119.8° | 119.9° |
C34 | C29 | S30 | 109.3° | 108.0° |
C29 | C34 | N33 | 114.7° | 111.9° |
C29 | S30 | C31 | 88.8° | 90.8° |
C34 | N33 | C31 | 110.0° | 117.8° |
S30 | C31 | N33 | 117.1° | 111.5° |
S30 | C31 | H14 | 121.4° | 124.3° |
N33 | C31 | H14 | 121.4° | 124.2° |
H1 | C10 | H2 | 109.5° | 109.5° |
H1 | C10 | H3 | 109.5° | 109.6° |
H2 | C10 | H3 | 109.4° | 109.5° |
H4 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H6 | 109.5° | 109.5° |
H5 | C01 | H6 | 109.4° | 109.5° |
H7 | C06 | H8 | 109.5° | 109.5° |
H7 | C06 | H9 | 109.5° | 109.4° |
H8 | C06 | H9 | 109.5° | 109.5° |
H18 | C46 | H19 | 109.5° | 109.5° |
H20 | C49 | H21 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O56 | P53 | O54 | O58 | 124.3° | 120.1° |
O56 | P53 | O54 | O52 | 120.5° | 119.9° |
O56 | P53 | O58 | O52 | 115.8° | 120.0° |
O56 | P53 | O52 | C49 | 61.5° | 55.1° |
O56 | P53 | O54 | H22 | 0.0° | 60.0° |
O56 | P53 | O58 | H23 | 0.0° | 180.0° |
O54 | P53 | O58 | O52 | 117.5° | 120.0° |
O54 | P53 | O52 | C49 | 61.1° | 175.0° |
O54 | P53 | O58 | H23 | 126.7° | 59.9° |
O58 | P53 | O52 | C49 | 176.5° | 64.9° |
O58 | P53 | O54 | H22 | 124.3° | 60.1° |
P53 | O52 | C49 | C46 | 154.8° | 180.0° |
P53 | O52 | C49 | H20 | 34.9° | 60.1° |
P53 | O52 | C49 | H21 | 85.4° | 60.0° |
O52 | P53 | O54 | H22 | 120.5° | 179.9° |
O52 | P53 | O58 | H23 | 115.8° | 60.0° |
O52 | C49 | C46 | H20 | 119.8° | 120.0° |
O52 | C49 | C46 | H21 | 119.8° | 120.1° |
O52 | C49 | C46 | O45 | 87.4° | 65.0° |
O52 | C49 | C46 | H18 | 32.0° | 55.0° |
O52 | C49 | C46 | H19 | 153.1° | 175.0° |
O52 | C49 | H20 | H21 | 120.5° | 120.1° |
C49 | C46 | O45 | H18 | 119.4° | 120.0° |
C49 | C46 | O45 | H19 | 119.4° | 120.0° |
C49 | C46 | O45 | C44 | 128.0° | 180.0° |
C49 | C46 | H18 | H19 | 121.6° | 120.1° |
C46 | C49 | H20 | H21 | 120.5° | 119.9° |
C46 | O45 | C44 | C42 | 0.6° | 0.0° |
C46 | O45 | C44 | C17 | 175.3° | 179.9° |
O45 | C46 | H18 | H19 | 121.6° | 120.0° |
O45 | C46 | C49 | H20 | 152.7° | 175.0° |
O45 | C46 | C49 | H21 | 32.4° | 55.1° |
O45 | C44 | C42 | C17 | 175.8° | 179.9° |
O45 | C44 | C42 | C41 | 179.7° | 180.0° |
O45 | C44 | C17 | S14 | 9.5° | 0.1° |
O45 | C44 | C17 | C18 | 178.4° | 179.7° |
O45 | C44 | C42 | H17 | 0.3° | 0.1° |
C44 | O45 | C46 | H18 | 112.6° | 60.0° |
C44 | O45 | C46 | H19 | 8.5° | 60.0° |
C44 | C42 | C41 | H17 | 180.0° | 179.9° |
C44 | C42 | C41 | N40 | 179.9° | 180.0° |
C44 | C42 | C41 | C20 | 1.6° | 0.3° |
C42 | C44 | C17 | S14 | 174.4° | 180.0° |
C42 | C44 | C17 | C18 | 5.5° | 0.2° |
C41 | C42 | C44 | C17 | 4.0° | 0.1° |
C42 | C41 | N40 | C20 | 178.3° | 179.6° |
C42 | C41 | N40 | C38 | 176.1° | 179.7° |
C42 | C41 | C20 | C18 | 0.6° | 0.3° |
C42 | C41 | C20 | C21 | 176.2° | 179.7° |
C44 | C17 | S14 | O15 | 26.1° | 11.4° |
C44 | C17 | S14 | C18 | 169.4° | 179.8° |
C44 | C17 | S14 | C05 | 90.2° | 104.7° |
C44 | C17 | S14 | O16 | 154.4° | 139.3° |
C44 | C17 | C18 | C20 | 4.5° | 0.2° |
C44 | C17 | C18 | H10 | 175.5° | 179.8° |
C17 | C44 | C42 | H17 | 176.0° | 180.0° |
O15 | S14 | C05 | C06 | 53.9° | 62.8° |
O15 | S14 | C17 | C05 | 116.2° | 116.1° |
O15 | S14 | C17 | O16 | 128.4° | 127.9° |
O15 | S14 | C17 | C18 | 143.4° | 168.4° |
O15 | S14 | C05 | O16 | 129.9° | 136.8° |
O15 | S14 | C05 | C10 | 64.9° | 57.2° |
O15 | S14 | C05 | C01 | 175.3° | 177.2° |
C41 | N40 | C38 | N37 | 3.0° | 0.0° |
N40 | C41 | C20 | C18 | 178.9° | 179.9° |
N40 | C41 | C20 | C21 | 2.1° | 0.0° |
C41 | N40 | C38 | H16 | 177.0° | 180.0° |
N40 | C41 | C42 | H17 | 0.1° | 0.1° |
C38 | N40 | C41 | C20 | 2.1° | 0.0° |
N40 | C38 | N37 | H16 | 180.0° | 180.0° |
N40 | C38 | N37 | C21 | 3.7° | 0.0° |
C41 | C20 | C18 | C17 | 2.1° | 0.0° |
C41 | C20 | C18 | C21 | 176.5° | 179.9° |
C41 | C20 | C21 | N37 | 2.7° | 0.0° |
C41 | C20 | C21 | N22 | 177.7° | 180.0° |
C41 | C20 | C18 | H10 | 177.9° | 180.0° |
C20 | C41 | C42 | H17 | 178.4° | 179.7° |
C06 | C05 | S14 | C17 | 62.1° | 174.4° |
C06 | C05 | S14 | C10 | 118.8° | 120.0° |
C06 | C05 | S14 | C01 | 121.3° | 120.0° |
C06 | C05 | S14 | O16 | 176.2° | 74.0° |
C06 | C05 | C10 | C01 | 124.2° | 120.0° |
C06 | C05 | C10 | H1 | 180.0° | 174.8° |
C06 | C05 | C10 | H2 | 60.0° | 65.2° |
C06 | C05 | C10 | H3 | 60.0° | 54.7° |
C06 | C05 | C01 | H4 | 180.0° | 60.0° |
C06 | C05 | C01 | H5 | 60.0° | 60.0° |
C06 | C05 | C01 | H6 | 60.0° | 180.0° |
C05 | C06 | H7 | H8 | 120.0° | 120.0° |
C05 | C06 | H7 | H9 | 120.0° | 120.0° |
C05 | C06 | H8 | H9 | 120.0° | 120.0° |
C17 | S14 | C05 | O16 | 114.1° | 111.6° |
C17 | S14 | C05 | C10 | 179.1° | 54.5° |
C17 | S14 | C05 | C01 | 59.2° | 65.5° |
S14 | C17 | C18 | C20 | 174.5° | 180.0° |
S14 | C17 | C18 | H10 | 5.5° | 0.0° |
C18 | C17 | S14 | C05 | 100.4° | 75.5° |
C18 | C17 | S14 | O16 | 15.0° | 40.5° |
C17 | C18 | C20 | H10 | 180.0° | 180.0° |
C17 | C18 | C20 | C21 | 174.3° | 179.9° |
S14 | C05 | C10 | C01 | 119.3° | 120.0° |
S14 | C05 | C10 | H1 | 63.5° | 65.2° |
S14 | C05 | C10 | H2 | 56.5° | 54.7° |
S14 | C05 | C10 | H3 | 176.5° | 174.7° |
S14 | C05 | C01 | H4 | 60.8° | 180.0° |
S14 | C05 | C01 | H5 | 179.2° | 60.0° |
S14 | C05 | C01 | H6 | 59.2° | 60.0° |
S14 | C05 | C06 | H7 | 180.0° | 60.0° |
S14 | C05 | C06 | H8 | 60.0° | 60.0° |
S14 | C05 | C06 | H9 | 60.0° | 180.0° |
O16 | S14 | C05 | C10 | 65.0° | 166.0° |
O16 | S14 | C05 | C01 | 54.9° | 46.0° |
C38 | N37 | C21 | C20 | 3.3° | 0.1° |
C38 | N37 | C21 | N22 | 178.4° | 179.9° |
C05 | C10 | H1 | H2 | 120.0° | 120.0° |
C05 | C10 | H1 | H3 | 120.0° | 120.0° |
C05 | C10 | H2 | H3 | 120.0° | 119.9° |
C10 | C05 | C01 | H4 | 55.9° | 60.0° |
C10 | C05 | C01 | H5 | 64.2° | 180.0° |
C10 | C05 | C01 | H6 | 175.9° | 60.0° |
C10 | C05 | C06 | H7 | 64.7° | 60.0° |
C10 | C05 | C06 | H8 | 55.3° | 180.0° |
C10 | C05 | C06 | H9 | 175.3° | 60.0° |
C01 | C05 | C10 | H1 | 55.8° | 54.8° |
C01 | C05 | C10 | H2 | 175.8° | 174.8° |
C01 | C05 | C10 | H3 | 64.2° | 65.3° |
C05 | C01 | H4 | H5 | 120.0° | 120.0° |
C05 | C01 | H4 | H6 | 120.0° | 120.0° |
C05 | C01 | H5 | H6 | 120.0° | 119.9° |
C01 | C05 | C06 | H7 | 59.4° | 179.9° |
C01 | C05 | C06 | H8 | 179.4° | 60.0° |
C01 | C05 | C06 | H9 | 60.6° | 60.0° |
C18 | C20 | C21 | N37 | 179.2° | 180.0° |
C18 | C20 | C21 | N22 | 5.7° | 0.0° |
C20 | C21 | N37 | N22 | 175.1° | 180.0° |
C20 | C21 | N22 | C24 | 169.2° | 174.5° |
C21 | C20 | C18 | H10 | 5.7° | 0.1° |
C20 | C21 | N22 | H11 | 10.8° | 5.5° |
N37 | C21 | N22 | C24 | 5.9° | 5.5° |
N37 | C21 | N22 | H11 | 174.0° | 174.5° |
C21 | N37 | C38 | H16 | 176.3° | 180.0° |
C21 | N22 | C24 | H11 | 180.0° | 179.9° |
C21 | N22 | C24 | C25 | 50.2° | 33.0° |
C21 | N22 | C24 | C35 | 123.3° | 147.3° |
N22 | C24 | C25 | C35 | 173.5° | 179.7° |
N22 | C24 | C25 | C27 | 174.9° | 179.7° |
N22 | C24 | C35 | C34 | 175.2° | 179.8° |
N22 | C24 | C25 | H12 | 5.1° | 0.3° |
N22 | C24 | C35 | H15 | 4.8° | 0.0° |
C24 | C25 | C27 | H12 | 180.0° | 180.0° |
C24 | C25 | C27 | C29 | 1.3° | 0.0° |
C25 | C24 | C35 | C34 | 1.7° | 0.0° |
C25 | C24 | N22 | H11 | 129.8° | 147.0° |
C24 | C25 | C27 | H13 | 178.7° | 180.0° |
C25 | C24 | C35 | H15 | 178.3° | 179.7° |
C27 | C25 | C24 | C35 | 1.4° | 0.0° |
C25 | C27 | C29 | H13 | 180.0° | 179.9° |
C25 | C27 | C29 | C34 | 3.7° | 0.0° |
C25 | C27 | C29 | S30 | 179.5° | 179.9° |
C24 | C35 | C34 | H15 | 180.0° | 179.7° |
C24 | C35 | C34 | C29 | 0.7° | 0.0° |
C24 | C35 | C34 | N33 | 178.3° | 180.0° |
C35 | C24 | N22 | H11 | 56.7° | 32.8° |
C35 | C24 | C25 | H12 | 178.6° | 180.0° |
C27 | C29 | C34 | C35 | 3.4° | 0.0° |
C27 | C29 | C34 | S30 | 176.5° | 180.0° |
C27 | C29 | C34 | N33 | 175.7° | 180.0° |
C27 | C29 | S30 | C31 | 174.7° | 180.0° |
C29 | C27 | C25 | H12 | 178.7° | 180.0° |
C35 | C34 | C29 | N33 | 179.1° | 180.0° |
C35 | C34 | C29 | S30 | 179.9° | 180.0° |
C35 | C34 | N33 | C31 | 178.4° | 180.0° |
C34 | C29 | S30 | C31 | 1.5° | 0.0° |
C29 | C34 | N33 | C31 | 0.6° | 0.0° |
C34 | C29 | C27 | H13 | 176.2° | 180.0° |
C29 | C34 | C35 | H15 | 179.3° | 179.7° |
S30 | C29 | C34 | N33 | 0.9° | 0.0° |
C29 | S30 | C31 | N33 | 2.0° | 0.0° |
S30 | C29 | C27 | H13 | 0.5° | 0.0° |
C29 | S30 | C31 | H14 | 178.0° | 180.0° |
C34 | N33 | C31 | S30 | 1.9° | 0.0° |
C34 | N33 | C31 | H14 | 178.2° | 180.0° |
N33 | C34 | C35 | H15 | 1.7° | 0.3° |
S30 | C31 | N33 | H14 | 180.0° | 179.9° |
H1 | C10 | H2 | H3 | 120.0° | 120.1° |
H4 | C01 | H5 | H6 | 120.0° | 120.0° |
H7 | C06 | H8 | H9 | 120.0° | 120.0° |
H12 | C25 | C27 | H13 | 1.3° | 0.0° |
H18 | C46 | C49 | H20 | 87.8° | 65.1° |
H18 | C46 | C49 | H21 | 151.8° | 175.0° |
H19 | C46 | C49 | H20 | 33.3° | 55.0° |
H19 | C46 | C49 | H21 | 87.0° | 64.9° |