USK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | N24 | sing | 1.42Å | 1.30Å | |
N24 | C23 | sing | 1.35Å | 1.44Å | |
C23 | O26 | doub | 1.21Å | 1.24Å | |
C23 | C22 | sing | 1.51Å | 1.54Å | |
N18 | C17 | sing | 1.34Å | 1.36Å | Aromatic |
N18 | N19 | doub | 1.29Å | 1.42Å | Aromatic |
C17 | C16 | doub | 1.35Å | 1.42Å | Aromatic |
C22 | C21 | sing | 1.53Å | 1.46Å | |
N19 | N20 | sing | 1.29Å | 1.37Å | Aromatic |
C16 | N20 | sing | 1.35Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.51Å | 1.52Å | |
N20 | C21 | sing | 1.46Å | 1.49Å | |
C15 | N14 | sing | 1.47Å | 1.46Å | |
C21 | C27 | sing | 1.53Å | 1.53Å | |
N14 | S02 | sing | 1.66Å | 1.68Å | |
C27 | C28 | sing | 1.51Å | 1.52Å | |
C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
C11 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
C12 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
C28 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
S13 | C03 | sing | 1.76Å | 1.61Å | Aromatic |
S13 | C06 | sing | 1.76Å | 1.62Å | Aromatic |
S02 | C03 | sing | 1.76Å | 1.81Å | |
S02 | O01 | doub | 1.42Å | 1.44Å | |
S02 | O35 | doub | 1.42Å | 1.48Å | |
C07 | C06 | sing | 1.48Å | 1.53Å | |
C07 | C08 | doub | 1.40Å | 1.46Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.34Å | 1.48Å | Aromatic |
C06 | C05 | doub | 1.35Å | 1.47Å | Aromatic |
C32 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.53Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
C31 | O34 | sing | 1.36Å | 1.43Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.08Å | 1.08Å | |
C30 | H17 | sing | 1.08Å | 1.08Å | |
C32 | H18 | sing | 1.08Å | 1.08Å | |
C33 | H19 | sing | 1.08Å | 1.08Å | |
N14 | H20 | sing | 0.97Å | 1.00Å | |
N24 | H21 | sing | 0.97Å | 1.00Å | |
O25 | H22 | sing | 0.97Å | 0.95Å | |
O34 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | N24 | C23 | 118.2° | 120.0° |
O25 | N24 | H21 | 120.9° | 120.0° |
N24 | O25 | H22 | 109.5° | 114.0° |
N24 | C23 | O26 | 121.2° | 120.0° |
N24 | C23 | C22 | 118.1° | 120.1° |
C23 | N24 | H21 | 120.9° | 120.0° |
O26 | C23 | C22 | 120.7° | 120.0° |
C23 | C22 | C21 | 115.9° | 109.5° |
C23 | C22 | H6 | 107.8° | 109.5° |
C23 | C22 | H7 | 107.9° | 109.4° |
C17 | N18 | N19 | 106.7° | 108.9° |
N18 | C17 | C16 | 108.3° | 106.5° |
N18 | C17 | H4 | 125.8° | 126.8° |
N18 | N19 | N20 | 109.7° | 110.2° |
C17 | C16 | N20 | 108.3° | 106.2° |
C17 | C16 | C15 | 121.3° | 126.9° |
C16 | C17 | H4 | 125.8° | 126.8° |
C22 | C21 | N20 | 113.3° | 109.5° |
C22 | C21 | C27 | 103.7° | 109.5° |
C22 | C21 | H5 | 109.7° | 109.5° |
C21 | C22 | H6 | 107.9° | 109.5° |
C21 | C22 | H7 | 107.8° | 109.5° |
N19 | N20 | C16 | 107.0° | 108.3° |
N19 | N20 | C21 | 123.3° | 125.9° |
N20 | C16 | C15 | 130.4° | 126.9° |
C16 | N20 | C21 | 129.7° | 125.9° |
C16 | C15 | N14 | 115.7° | 109.5° |
C16 | C15 | H2 | 107.9° | 109.5° |
C16 | C15 | H3 | 107.9° | 109.5° |
N20 | C21 | C27 | 111.7° | 109.5° |
N20 | C21 | H5 | 109.4° | 109.5° |
C15 | N14 | S02 | 112.3° | 120.0° |
N14 | C15 | H2 | 107.9° | 109.5° |
N14 | C15 | H3 | 107.9° | 109.5° |
C15 | N14 | H20 | 108.8° | 120.0° |
C21 | C27 | C28 | 119.1° | 109.5° |
C27 | C21 | H5 | 108.9° | 109.4° |
C21 | C27 | H14 | 107.0° | 109.4° |
C21 | C27 | H15 | 107.0° | 109.5° |
N14 | S02 | C03 | 106.6° | 107.2° |
N14 | S02 | O01 | 113.8° | 106.4° |
N14 | S02 | O35 | 110.2° | 106.4° |
S02 | N14 | H20 | 108.8° | 120.0° |
C27 | C28 | C33 | 116.8° | 120.0° |
C27 | C28 | C29 | 122.1° | 119.9° |
C28 | C27 | H14 | 107.0° | 109.5° |
C28 | C27 | H15 | 107.0° | 109.5° |
C12 | C11 | C10 | 119.3° | 120.1° |
C11 | C12 | C07 | 121.5° | 119.9° |
C12 | C11 | H12 | 120.3° | 119.9° |
C11 | C12 | H13 | 119.3° | 120.0° |
C11 | C10 | C09 | 119.3° | 120.3° |
C11 | C10 | H1 | 120.3° | 119.9° |
C10 | C11 | H12 | 120.4° | 119.9° |
C12 | C07 | C06 | 120.2° | 120.2° |
C12 | C07 | C08 | 119.0° | 119.7° |
C07 | C12 | H13 | 119.3° | 120.1° |
C33 | C28 | C29 | 121.2° | 120.1° |
C28 | C33 | C32 | 118.8° | 120.1° |
C28 | C33 | H19 | 120.6° | 120.0° |
C28 | C29 | C30 | 119.8° | 120.1° |
C28 | C29 | H16 | 120.1° | 120.0° |
C33 | C32 | C31 | 121.0° | 119.9° |
C33 | C32 | H18 | 119.5° | 120.1° |
C32 | C33 | H19 | 120.6° | 119.9° |
C10 | C09 | C08 | 121.4° | 120.1° |
C09 | C10 | H1 | 120.4° | 119.8° |
C10 | C09 | H11 | 119.3° | 119.9° |
C03 | S13 | C06 | 103.9° | 91.0° |
S13 | C03 | S02 | 122.3° | 125.2° |
S13 | C03 | C04 | 107.9° | 109.8° |
S13 | C06 | C07 | 121.6° | 125.3° |
S13 | C06 | C05 | 107.8° | 109.5° |
C03 | S02 | O01 | 112.6° | 106.4° |
C03 | S02 | O35 | 112.1° | 106.4° |
S02 | C03 | C04 | 129.8° | 125.1° |
O01 | S02 | O35 | 101.7° | 123.2° |
C06 | C07 | C08 | 120.8° | 120.1° |
C07 | C06 | C05 | 130.6° | 125.3° |
C07 | C08 | C09 | 119.5° | 119.8° |
C07 | C08 | H10 | 120.3° | 120.1° |
C29 | C30 | C31 | 119.0° | 120.0° |
C30 | C29 | H16 | 120.1° | 120.0° |
C29 | C30 | H17 | 120.5° | 120.0° |
C03 | C04 | C05 | 110.0° | 115.0° |
C03 | C04 | H8 | 125.0° | 122.5° |
C06 | C05 | C04 | 110.4° | 114.7° |
C06 | C05 | H9 | 124.8° | 122.7° |
C32 | C31 | C30 | 120.3° | 119.9° |
C32 | C31 | O34 | 118.6° | 120.1° |
C31 | C32 | H18 | 119.5° | 120.0° |
C05 | C04 | H8 | 125.0° | 122.5° |
C04 | C05 | H9 | 124.8° | 122.6° |
C09 | C08 | H10 | 120.2° | 120.1° |
C08 | C09 | H11 | 119.3° | 119.9° |
C30 | C31 | O34 | 121.1° | 120.0° |
C31 | C30 | H17 | 120.5° | 120.0° |
C31 | O34 | H23 | 109.5° | 114.1° |
H2 | C15 | H3 | 109.5° | 109.5° |
H6 | C22 | H7 | 109.5° | 109.4° |
H14 | C27 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | N24 | C23 | H21 | 180.0° | 179.9° |
O25 | N24 | C23 | O26 | 0.2° | 0.1° |
O25 | N24 | C23 | C22 | 179.1° | 180.0° |
N24 | C23 | O26 | C22 | 178.9° | 179.9° |
N24 | C23 | C22 | C21 | 148.2° | 180.0° |
N24 | C23 | C22 | H6 | 27.2° | 59.9° |
N24 | C23 | C22 | H7 | 90.9° | 60.0° |
C23 | N24 | O25 | H22 | 0.1° | 179.9° |
O26 | C23 | C22 | C21 | 30.7° | 0.1° |
O26 | C23 | C22 | H6 | 151.7° | 120.0° |
O26 | C23 | C22 | H7 | 90.2° | 120.1° |
O26 | C23 | N24 | H21 | 179.8° | 180.0° |
C23 | C22 | C21 | H6 | 120.9° | 120.1° |
C23 | C22 | C21 | H7 | 120.9° | 120.0° |
C23 | C22 | C21 | N20 | 55.4° | 64.9° |
C23 | C22 | C21 | C27 | 176.7° | 175.0° |
C23 | C22 | C21 | H5 | 67.1° | 55.1° |
C23 | C22 | H6 | H7 | 117.1° | 119.9° |
C22 | C23 | N24 | H21 | 0.9° | 0.1° |
N18 | C17 | C16 | H4 | 180.0° | 179.7° |
C17 | N18 | N19 | N20 | 0.1° | 0.2° |
N18 | C17 | C16 | N20 | 0.0° | 0.2° |
N18 | C17 | C16 | C15 | 179.3° | 179.8° |
N19 | N18 | C17 | C16 | 0.1° | 0.0° |
N18 | N19 | N20 | C16 | 0.1° | 0.4° |
N18 | N19 | N20 | C21 | 179.9° | 180.0° |
N19 | N18 | C17 | H4 | 180.0° | 179.7° |
C17 | C16 | N20 | N19 | 0.0° | 0.3° |
C17 | C16 | N20 | C15 | 179.2° | 180.0° |
C17 | C16 | N20 | C21 | 179.8° | 180.0° |
C17 | C16 | C15 | N14 | 48.7° | 95.0° |
C17 | C16 | C15 | H2 | 169.6° | 145.0° |
C17 | C16 | C15 | H3 | 72.2° | 25.0° |
C22 | C21 | N20 | N19 | 71.4° | 60.5° |
C22 | C21 | N20 | C16 | 108.9° | 120.0° |
C22 | C21 | N20 | C27 | 116.6° | 120.0° |
C22 | C21 | N20 | H5 | 122.7° | 120.0° |
C22 | C21 | C27 | H5 | 116.8° | 120.0° |
C22 | C21 | C27 | C28 | 80.4° | 65.0° |
C21 | C22 | H6 | H7 | 117.1° | 120.0° |
C22 | C21 | C27 | H14 | 158.2° | 175.0° |
C22 | C21 | C27 | H15 | 40.9° | 55.0° |
N19 | N20 | C16 | C21 | 179.8° | 179.6° |
N19 | N20 | C16 | C15 | 179.2° | 179.6° |
N19 | N20 | C21 | C27 | 45.2° | 59.6° |
N19 | N20 | C21 | H5 | 165.9° | 179.6° |
N20 | C16 | C15 | N14 | 130.5° | 85.0° |
C16 | N20 | C21 | C27 | 134.5° | 120.0° |
N20 | C16 | C15 | H2 | 9.6° | 35.0° |
N20 | C16 | C15 | H3 | 108.6° | 155.0° |
N20 | C16 | C17 | H4 | 180.0° | 179.9° |
C16 | N20 | C21 | H5 | 13.9° | 0.0° |
C15 | C16 | N20 | C21 | 0.6° | 0.0° |
C16 | C15 | N14 | H2 | 120.9° | 120.0° |
C16 | C15 | N14 | H3 | 120.9° | 120.0° |
C16 | C15 | N14 | S02 | 92.4° | 165.0° |
C16 | C15 | H2 | H3 | 117.1° | 120.0° |
C15 | C16 | C17 | H4 | 0.7° | 0.1° |
C16 | C15 | N14 | H20 | 147.2° | 15.0° |
N20 | C21 | C27 | H5 | 120.9° | 120.0° |
N20 | C21 | C27 | C28 | 157.2° | 175.0° |
N20 | C21 | C22 | H6 | 65.5° | 175.0° |
N20 | C21 | C22 | H7 | 176.4° | 55.0° |
N20 | C21 | C27 | H14 | 35.9° | 55.0° |
N20 | C21 | C27 | H15 | 81.4° | 65.0° |
C15 | N14 | S02 | H20 | 120.4° | 180.0° |
C15 | N14 | S02 | C03 | 66.1° | 65.0° |
C15 | N14 | S02 | O01 | 58.5° | 48.5° |
C15 | N14 | S02 | O35 | 172.0° | 178.5° |
N14 | C15 | H2 | H3 | 117.2° | 120.0° |
C21 | C27 | C28 | H14 | 121.4° | 120.0° |
C21 | C27 | C28 | H15 | 121.3° | 120.0° |
C21 | C27 | C28 | C33 | 135.7° | 90.0° |
C21 | C27 | C28 | C29 | 45.5° | 89.8° |
C27 | C21 | C22 | H6 | 55.8° | 54.9° |
C27 | C21 | C22 | H7 | 62.4° | 65.0° |
C21 | C27 | H14 | H15 | 115.6° | 120.0° |
N14 | S02 | C03 | S13 | 57.1° | 89.7° |
N14 | S02 | C03 | O01 | 125.4° | 113.5° |
N14 | S02 | C03 | O35 | 120.7° | 113.5° |
N14 | S02 | O01 | O35 | 118.5° | 123.0° |
N14 | S02 | C03 | C04 | 121.6° | 90.0° |
S02 | N14 | C15 | H2 | 28.5° | 45.0° |
S02 | N14 | C15 | H3 | 146.7° | 75.0° |
C27 | C28 | C33 | C29 | 178.9° | 179.8° |
C27 | C28 | C33 | C32 | 179.0° | 179.7° |
C27 | C28 | C29 | C30 | 179.1° | 179.7° |
C28 | C27 | C21 | H5 | 36.3° | 55.0° |
C28 | C27 | H14 | H15 | 115.7° | 120.0° |
C27 | C28 | C29 | H16 | 1.0° | 0.2° |
C27 | C28 | C33 | H19 | 1.0° | 0.2° |
C12 | C11 | C10 | H12 | 180.0° | 180.0° |
C11 | C12 | C07 | H13 | 180.0° | 180.0° |
C12 | C11 | C10 | C09 | 0.1° | 0.0° |
C11 | C12 | C07 | C06 | 178.8° | 179.8° |
C11 | C12 | C07 | C08 | 1.2° | 0.3° |
C12 | C11 | C10 | H1 | 179.9° | 179.7° |
C10 | C11 | C12 | C07 | 0.5° | 0.0° |
C11 | C10 | C09 | H1 | 180.0° | 179.7° |
C11 | C10 | C09 | C08 | 0.1° | 0.3° |
C11 | C10 | C09 | H11 | 179.8° | 179.7° |
C10 | C11 | C12 | H13 | 179.6° | 180.0° |
C12 | C07 | C06 | S13 | 72.7° | 179.1° |
C12 | C07 | C06 | C08 | 177.6° | 179.4° |
C12 | C07 | C06 | C05 | 107.4° | 0.5° |
C12 | C07 | C08 | C09 | 1.4° | 0.6° |
C12 | C07 | C08 | H10 | 178.6° | 179.5° |
C07 | C12 | C11 | H12 | 179.6° | 180.0° |
C28 | C33 | C32 | H19 | 180.0° | 179.9° |
C33 | C28 | C29 | C30 | 0.3° | 0.1° |
C28 | C33 | C32 | C31 | 0.1° | 0.1° |
C33 | C28 | C27 | H14 | 102.9° | 29.9° |
C33 | C28 | C27 | H15 | 14.4° | 150.0° |
C33 | C28 | C29 | H16 | 179.8° | 180.0° |
C28 | C33 | C32 | H18 | 179.9° | 179.9° |
C29 | C28 | C33 | C32 | 0.1° | 0.1° |
C28 | C29 | C30 | H16 | 180.0° | 179.9° |
C28 | C29 | C30 | C31 | 0.4° | 0.1° |
C29 | C28 | C27 | H14 | 75.9° | 150.3° |
C29 | C28 | C27 | H15 | 166.8° | 30.2° |
C28 | C29 | C30 | H17 | 179.6° | 179.9° |
C29 | C28 | C33 | H19 | 179.9° | 180.0° |
C33 | C32 | C31 | H18 | 180.0° | 180.0° |
C33 | C32 | C31 | C30 | 0.2° | 0.1° |
C33 | C32 | C31 | O34 | 179.8° | 179.9° |
C10 | C09 | C08 | C07 | 0.9° | 0.6° |
C10 | C09 | C08 | H11 | 180.0° | 180.0° |
C10 | C09 | C08 | H10 | 179.1° | 179.5° |
C09 | C10 | C11 | H12 | 179.9° | 180.0° |
S13 | C03 | S02 | C04 | 178.6° | 179.7° |
S13 | C03 | S02 | O01 | 177.5° | 23.9° |
S13 | C03 | S02 | O35 | 63.6° | 156.8° |
C03 | S13 | C06 | C07 | 179.5° | 179.9° |
C03 | S13 | C06 | C05 | 0.4° | 0.4° |
S13 | C03 | C04 | C05 | 0.7° | 0.3° |
S13 | C03 | C04 | H8 | 179.3° | 179.6° |
C06 | S13 | C03 | S02 | 179.6° | 179.9° |
S13 | C06 | C07 | C05 | 179.9° | 179.7° |
S13 | C06 | C07 | C08 | 104.9° | 0.3° |
C06 | S13 | C03 | C04 | 0.7° | 0.4° |
S13 | C06 | C05 | C04 | 0.1° | 0.3° |
S13 | C06 | C05 | H9 | 179.9° | 179.7° |
C03 | S02 | O01 | O35 | 120.1° | 123.0° |
S02 | C03 | C04 | C05 | 179.4° | 180.0° |
S02 | C03 | C04 | H8 | 0.5° | 0.1° |
C03 | S02 | N14 | H20 | 173.4° | 115.0° |
O01 | S02 | C03 | C04 | 3.8° | 156.5° |
O01 | S02 | N14 | H20 | 61.9° | 131.5° |
O35 | S02 | C03 | C04 | 117.7° | 23.5° |
O35 | S02 | N14 | H20 | 51.6° | 1.5° |
C07 | C06 | C05 | C04 | 179.8° | 180.0° |
C06 | C07 | C08 | C09 | 179.0° | 180.0° |
C07 | C06 | C05 | H9 | 0.2° | 0.0° |
C06 | C07 | C08 | H10 | 1.0° | 0.0° |
C06 | C07 | C12 | H13 | 1.2° | 0.3° |
C08 | C07 | C06 | C05 | 75.0° | 180.0° |
C07 | C08 | C09 | H10 | 180.0° | 179.9° |
C07 | C08 | C09 | H11 | 179.1° | 179.4° |
C08 | C07 | C12 | H13 | 178.8° | 179.7° |
C29 | C30 | C31 | C32 | 0.4° | 0.1° |
C29 | C30 | C31 | H17 | 180.0° | 179.9° |
C29 | C30 | C31 | O34 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.4° | 0.1° |
C03 | C04 | C05 | H8 | 180.0° | 179.9° |
C03 | C04 | C05 | H9 | 179.6° | 180.0° |
C06 | C05 | C04 | H9 | 180.0° | 180.0° |
C06 | C05 | C04 | H8 | 179.6° | 180.0° |
C32 | C31 | C30 | O34 | 179.6° | 180.0° |
C32 | C31 | C30 | H17 | 179.6° | 179.9° |
C31 | C32 | C33 | H19 | 179.9° | 180.0° |
C32 | C31 | O34 | H23 | 180.0° | 90.0° |
C08 | C09 | C10 | H1 | 179.8° | 180.0° |
C31 | C30 | C29 | H16 | 179.6° | 180.0° |
C30 | C31 | C32 | H18 | 179.8° | 179.9° |
C30 | C31 | O34 | H23 | 0.4° | 90.0° |
O34 | C31 | C30 | H17 | 0.0° | 0.1° |
O34 | C31 | C32 | H18 | 0.2° | 0.1° |
H1 | C10 | C09 | H11 | 0.2° | 0.0° |
H1 | C10 | C11 | H12 | 0.1° | 0.3° |
H2 | C15 | N14 | H20 | 91.9° | 135.0° |
H3 | C15 | N14 | H20 | 26.3° | 105.0° |
H5 | C21 | C22 | H6 | 172.0° | 65.0° |
H5 | C21 | C22 | H7 | 53.8° | 175.0° |
H5 | C21 | C27 | H14 | 85.1° | 65.0° |
H5 | C21 | C27 | H15 | 157.7° | 175.0° |
H8 | C04 | C05 | H9 | 0.4° | 0.1° |
H10 | C08 | C09 | H11 | 0.9° | 0.5° |
H12 | C11 | C12 | H13 | 0.4° | 0.0° |
H16 | C29 | C30 | H17 | 0.4° | 0.1° |
H18 | C32 | C33 | H19 | 0.1° | 0.0° |
H21 | N24 | O25 | H22 | 179.9° | 0.0° |