D7Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C14 | sing | 1.53Å | 1.54Å | |
O12 | C11 | doub | 1.21Å | 1.23Å | |
C15 | C14 | sing | 1.53Å | 1.54Å | |
C14 | O13 | sing | 1.45Å | 1.48Å | |
C14 | C16 | sing | 1.53Å | 1.55Å | |
C11 | O13 | sing | 1.35Å | 1.41Å | |
C11 | N10 | sing | 1.35Å | 1.43Å | |
N10 | C09 | sing | 1.47Å | 1.50Å | |
C09 | C08 | sing | 1.53Å | 1.57Å | |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C08 | S07 | sing | 1.81Å | 1.88Å | |
N26 | C27 | doub | 1.32Å | 1.35Å | Aromatic |
C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
S07 | C06 | sing | 1.81Å | 1.83Å | |
C27 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C21 | sing | 1.51Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.54Å | |
C05 | N04 | sing | 1.47Å | 1.44Å | |
C05 | C18 | sing | 1.51Å | 1.62Å | |
N04 | C02 | sing | 1.47Å | 1.43Å | |
N20 | C21 | sing | 1.47Å | 1.45Å | |
N20 | C18 | sing | 1.35Å | 1.39Å | |
C18 | O19 | doub | 1.21Å | 1.23Å | |
C03 | C02 | sing | 1.53Å | 1.53Å | |
C02 | C01 | sing | 1.53Å | 1.52Å | |
C15 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C21 | H8 | sing | 1.09Å | 1.10Å | |
C24 | H9 | sing | 1.08Å | 1.08Å | |
C02 | H10 | sing | 1.09Å | 1.10Å | |
C03 | H11 | sing | 1.09Å | 1.10Å | |
C03 | H12 | sing | 1.09Å | 1.10Å | |
C03 | H13 | sing | 1.09Å | 1.10Å | |
C06 | H14 | sing | 1.09Å | 1.10Å | |
C06 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
C09 | H18 | sing | 1.09Å | 1.10Å | |
C09 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C16 | H22 | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | H24 | sing | 1.08Å | 1.08Å | |
C27 | H25 | sing | 1.08Å | 1.08Å | |
C01 | H26 | sing | 1.09Å | 1.10Å | |
C01 | H27 | sing | 1.09Å | 1.10Å | |
C01 | H28 | sing | 1.09Å | 1.10Å | |
N04 | H29 | sing | 1.01Å | 1.00Å | |
C05 | H31 | sing | 1.09Å | 1.10Å | |
N10 | H32 | sing | 0.97Å | 1.00Å | |
N20 | H33 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C17 | C14 | C15 | 109.7° | 109.5° |
C17 | C14 | O13 | 114.1° | 109.5° |
C17 | C14 | C16 | 106.7° | 109.5° |
C14 | C17 | H4 | 109.5° | 109.5° |
C14 | C17 | H5 | 109.5° | 109.5° |
C14 | C17 | H6 | 109.5° | 109.5° |
O12 | C11 | O13 | 121.1° | 120.0° |
O12 | C11 | N10 | 120.0° | 120.0° |
C15 | C14 | O13 | 108.3° | 109.5° |
C15 | C14 | C16 | 106.6° | 109.5° |
C14 | C15 | H1 | 109.5° | 109.5° |
C14 | C15 | H2 | 109.5° | 109.5° |
C14 | C15 | H3 | 109.5° | 109.5° |
O13 | C14 | C16 | 111.2° | 109.4° |
C14 | O13 | C11 | 120.7° | 117.0° |
C14 | C16 | H20 | 109.5° | 109.5° |
C14 | C16 | H21 | 109.5° | 109.5° |
C14 | C16 | H22 | 109.5° | 109.5° |
O13 | C11 | N10 | 117.9° | 120.0° |
C11 | N10 | C09 | 122.3° | 120.0° |
C11 | N10 | H32 | 118.8° | 120.0° |
N10 | C09 | C08 | 112.4° | 109.5° |
N10 | C09 | H18 | 108.7° | 109.4° |
N10 | C09 | H19 | 108.7° | 109.4° |
C09 | N10 | H32 | 118.9° | 120.0° |
C09 | C08 | S07 | 112.8° | 109.5° |
C09 | C08 | H16 | 108.6° | 109.5° |
C09 | C08 | H17 | 108.6° | 109.5° |
C08 | C09 | H18 | 108.7° | 109.5° |
C08 | C09 | H19 | 108.7° | 109.5° |
C24 | C25 | N26 | 121.9° | 120.8° |
C25 | C24 | C23 | 118.0° | 119.2° |
C25 | C24 | H9 | 121.0° | 120.4° |
C24 | C25 | H24 | 119.1° | 119.6° |
C25 | N26 | C27 | 119.2° | 121.8° |
N26 | C25 | H24 | 119.1° | 119.6° |
C24 | C23 | C22 | 121.7° | 118.4° |
C23 | C24 | H9 | 121.0° | 120.4° |
C24 | C23 | H23 | 119.1° | 120.8° |
C08 | S07 | C06 | 111.8° | 103.0° |
S07 | C08 | H16 | 108.7° | 109.5° |
S07 | C08 | H17 | 108.6° | 109.5° |
N26 | C27 | C22 | 123.2° | 120.8° |
N26 | C27 | H25 | 118.4° | 119.7° |
C23 | C22 | C27 | 116.0° | 119.1° |
C23 | C22 | C21 | 120.0° | 120.4° |
C22 | C23 | H23 | 119.2° | 120.8° |
S07 | C06 | C05 | 111.7° | 109.5° |
S07 | C06 | H14 | 108.9° | 109.5° |
S07 | C06 | H15 | 108.9° | 109.5° |
C27 | C22 | C21 | 123.8° | 120.4° |
C22 | C27 | H25 | 118.4° | 119.6° |
C22 | C21 | N20 | 98.1° | 109.4° |
C22 | C21 | H7 | 112.2° | 109.5° |
C22 | C21 | H8 | 112.3° | 109.5° |
C06 | C05 | N04 | 109.0° | 109.5° |
C06 | C05 | C18 | 111.4° | 109.5° |
C05 | C06 | H14 | 108.9° | 109.4° |
C05 | C06 | H15 | 108.9° | 109.5° |
C06 | C05 | H31 | 106.8° | 109.5° |
N04 | C05 | C18 | 115.2° | 109.4° |
C05 | N04 | C02 | 113.9° | 111.0° |
C05 | N04 | H29 | 108.4° | 111.0° |
N04 | C05 | H31 | 108.0° | 109.5° |
C05 | C18 | N20 | 114.1° | 120.0° |
C05 | C18 | O19 | 122.2° | 120.0° |
C18 | C05 | H31 | 106.0° | 109.5° |
N04 | C02 | C03 | 109.9° | 109.5° |
N04 | C02 | C01 | 106.5° | 109.5° |
N04 | C02 | H10 | 110.1° | 109.5° |
C02 | N04 | H29 | 108.4° | 111.0° |
C21 | N20 | C18 | 135.2° | 120.0° |
N20 | C21 | H7 | 112.3° | 109.5° |
N20 | C21 | H8 | 112.2° | 109.5° |
C21 | N20 | H33 | 112.4° | 120.0° |
N20 | C18 | O19 | 123.7° | 120.0° |
C18 | N20 | H33 | 112.4° | 120.0° |
C03 | C02 | C01 | 112.3° | 109.4° |
C03 | C02 | H10 | 108.9° | 109.5° |
C02 | C03 | H11 | 109.5° | 109.5° |
C02 | C03 | H12 | 109.5° | 109.4° |
C02 | C03 | H13 | 109.5° | 109.5° |
C01 | C02 | H10 | 109.0° | 109.4° |
C02 | C01 | H26 | 109.5° | 109.4° |
C02 | C01 | H27 | 109.5° | 109.4° |
C02 | C01 | H28 | 109.5° | 109.5° |
H1 | C15 | H2 | 109.4° | 109.4° |
H1 | C15 | H3 | 109.5° | 109.5° |
H2 | C15 | H3 | 109.5° | 109.4° |
H4 | C17 | H5 | 109.5° | 109.5° |
H4 | C17 | H6 | 109.5° | 109.4° |
H5 | C17 | H6 | 109.5° | 109.5° |
H7 | C21 | H8 | 109.5° | 109.5° |
H11 | C03 | H12 | 109.5° | 109.5° |
H11 | C03 | H13 | 109.5° | 109.5° |
H12 | C03 | H13 | 109.5° | 109.4° |
H14 | C06 | H15 | 109.5° | 109.5° |
H16 | C08 | H17 | 109.5° | 109.5° |
H18 | C09 | H19 | 109.5° | 109.5° |
H20 | C16 | H21 | 109.5° | 109.5° |
H20 | C16 | H22 | 109.4° | 109.5° |
H21 | C16 | H22 | 109.5° | 109.5° |
H26 | C01 | H27 | 109.5° | 109.5° |
H26 | C01 | H28 | 109.5° | 109.5° |
H27 | C01 | H28 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C17 | C14 | C15 | O13 | 125.1° | 120.0° |
C17 | C14 | C15 | C16 | 115.1° | 120.0° |
C17 | C14 | O13 | C16 | 120.8° | 120.0° |
C17 | C14 | O13 | C11 | 78.4° | 60.0° |
C17 | C14 | C15 | H1 | 180.0° | 60.0° |
C17 | C14 | C15 | H2 | 60.0° | 180.0° |
C17 | C14 | C15 | H3 | 60.0° | 60.0° |
C14 | C17 | H4 | H5 | 120.0° | 120.0° |
C14 | C17 | H4 | H6 | 120.0° | 120.0° |
C14 | C17 | H5 | H6 | 120.0° | 120.0° |
C17 | C14 | C16 | H20 | 180.0° | 180.0° |
C17 | C14 | C16 | H21 | 60.0° | 60.0° |
C17 | C14 | C16 | H22 | 60.0° | 60.0° |
O12 | C11 | O13 | C14 | 45.7° | 0.0° |
O12 | C11 | O13 | N10 | 168.8° | 180.0° |
O12 | C11 | N10 | C09 | 79.3° | 0.0° |
O12 | C11 | N10 | H32 | 100.7° | 180.0° |
C15 | C14 | O13 | C16 | 116.8° | 120.0° |
C15 | C14 | O13 | C11 | 44.1° | 60.0° |
C14 | C15 | H1 | H2 | 120.0° | 120.0° |
C14 | C15 | H1 | H3 | 120.0° | 120.0° |
C14 | C15 | H2 | H3 | 120.0° | 120.0° |
C15 | C14 | C17 | H4 | 180.0° | 60.0° |
C15 | C14 | C17 | H5 | 60.0° | 180.0° |
C15 | C14 | C17 | H6 | 60.0° | 60.0° |
C15 | C14 | C16 | H20 | 62.9° | 60.0° |
C15 | C14 | C16 | H21 | 57.2° | 180.0° |
C15 | C14 | C16 | H22 | 177.2° | 60.0° |
C14 | O13 | C11 | N10 | 145.4° | 180.0° |
O13 | C14 | C15 | H1 | 54.9° | 60.0° |
O13 | C14 | C15 | H2 | 65.1° | 60.0° |
O13 | C14 | C15 | H3 | 174.9° | 180.0° |
O13 | C14 | C17 | H4 | 58.3° | 180.0° |
O13 | C14 | C17 | H5 | 178.3° | 60.0° |
O13 | C14 | C17 | H6 | 61.7° | 60.0° |
O13 | C14 | C16 | H20 | 54.9° | 60.0° |
O13 | C14 | C16 | H21 | 175.0° | 60.0° |
O13 | C14 | C16 | H22 | 65.0° | 180.0° |
C16 | C14 | O13 | C11 | 160.8° | 180.0° |
C16 | C14 | C15 | H1 | 64.9° | 179.9° |
C16 | C14 | C15 | H2 | 175.2° | 60.0° |
C16 | C14 | C15 | H3 | 55.2° | 60.0° |
C16 | C14 | C17 | H4 | 65.0° | 60.0° |
C16 | C14 | C17 | H5 | 55.0° | 60.0° |
C16 | C14 | C17 | H6 | 175.1° | 180.0° |
C14 | C16 | H20 | H21 | 120.0° | 120.0° |
C14 | C16 | H20 | H22 | 120.0° | 120.0° |
C14 | C16 | H21 | H22 | 120.0° | 120.0° |
O13 | C11 | N10 | C09 | 111.7° | 180.0° |
O13 | C11 | N10 | H32 | 68.3° | 0.0° |
C11 | N10 | C09 | H32 | 180.0° | 180.0° |
C11 | N10 | C09 | C08 | 59.3° | 180.0° |
C11 | N10 | C09 | H18 | 179.8° | 59.9° |
C11 | N10 | C09 | H19 | 61.1° | 60.0° |
N10 | C09 | C08 | H18 | 120.5° | 120.0° |
N10 | C09 | C08 | H19 | 120.4° | 120.0° |
N10 | C09 | C08 | S07 | 85.6° | 180.0° |
N10 | C09 | C08 | H16 | 153.9° | 60.0° |
N10 | C09 | C08 | H17 | 34.9° | 60.0° |
N10 | C09 | H18 | H19 | 118.6° | 119.9° |
C09 | C08 | S07 | H16 | 120.5° | 120.0° |
C09 | C08 | S07 | H17 | 120.5° | 120.0° |
C09 | C08 | S07 | C06 | 63.9° | 180.0° |
C09 | C08 | H16 | H17 | 118.5° | 120.0° |
C08 | C09 | H18 | H19 | 118.7° | 120.1° |
C08 | C09 | N10 | H32 | 120.6° | 0.0° |
C24 | C25 | N26 | H24 | 180.0° | 179.8° |
C25 | C24 | C23 | H9 | 180.0° | 179.9° |
C24 | C25 | N26 | C27 | 0.9° | 0.3° |
C25 | C24 | C23 | C22 | 1.3° | 0.1° |
C25 | C24 | C23 | H23 | 178.7° | 180.0° |
N26 | C25 | C24 | C23 | 0.6° | 0.3° |
C25 | N26 | C27 | C22 | 1.9° | 0.1° |
N26 | C25 | C24 | H9 | 179.4° | 179.7° |
C25 | N26 | C27 | H25 | 178.1° | 180.0° |
C24 | C23 | C22 | H23 | 180.0° | 179.9° |
C24 | C23 | C22 | C27 | 2.1° | 0.3° |
C24 | C23 | C22 | C21 | 176.9° | 180.0° |
C23 | C24 | C25 | H24 | 179.4° | 180.0° |
C08 | S07 | C06 | C05 | 76.9° | 180.0° |
C08 | S07 | C06 | H14 | 162.7° | 60.0° |
C08 | S07 | C06 | H15 | 43.4° | 60.0° |
S07 | C08 | H16 | H17 | 118.5° | 120.0° |
S07 | C08 | C09 | H18 | 34.9° | 60.0° |
S07 | C08 | C09 | H19 | 154.0° | 60.0° |
N26 | C27 | C22 | C23 | 2.4° | 0.3° |
N26 | C27 | C22 | H25 | 180.0° | 180.0° |
N26 | C27 | C22 | C21 | 177.0° | 179.9° |
C27 | N26 | C25 | H24 | 179.1° | 179.9° |
C23 | C22 | C27 | C21 | 174.6° | 179.7° |
C23 | C22 | C21 | N20 | 57.0° | 90.1° |
C23 | C22 | C21 | H7 | 61.1° | 150.0° |
C23 | C22 | C21 | H8 | 175.1° | 30.0° |
C22 | C23 | C24 | H9 | 178.8° | 180.0° |
C23 | C22 | C27 | H25 | 177.6° | 179.7° |
S07 | C06 | C05 | H14 | 120.3° | 120.0° |
S07 | C06 | C05 | H15 | 120.4° | 120.0° |
S07 | C06 | C05 | N04 | 170.5° | 65.1° |
S07 | C06 | C05 | C18 | 61.4° | 174.9° |
S07 | C06 | H14 | H15 | 119.0° | 120.0° |
C06 | S07 | C08 | H16 | 175.6° | 60.0° |
C06 | S07 | C08 | H17 | 56.6° | 60.0° |
S07 | C06 | C05 | H31 | 54.0° | 54.9° |
C27 | C22 | C21 | N20 | 117.4° | 90.3° |
C27 | C22 | C21 | H7 | 124.5° | 29.7° |
C27 | C22 | C21 | H8 | 0.7° | 149.7° |
C27 | C22 | C23 | H23 | 177.9° | 179.7° |
C22 | C21 | N20 | H7 | 118.1° | 120.0° |
C22 | C21 | N20 | H8 | 118.1° | 120.0° |
C22 | C21 | N20 | C18 | 174.8° | 180.0° |
C22 | C21 | H7 | H8 | 125.3° | 120.0° |
C21 | C22 | C23 | H23 | 3.1° | 0.1° |
C21 | C22 | C27 | H25 | 3.0° | 0.0° |
C22 | C21 | N20 | H33 | 5.3° | 0.1° |
C06 | C05 | N04 | C18 | 126.1° | 120.0° |
C06 | C05 | N04 | H31 | 115.7° | 120.0° |
C06 | C05 | C18 | H31 | 115.8° | 120.0° |
C06 | C05 | N04 | C02 | 53.7° | 155.3° |
C06 | C05 | C18 | N20 | 84.2° | 86.4° |
C06 | C05 | C18 | O19 | 95.5° | 93.6° |
C05 | C06 | H14 | H15 | 119.0° | 120.0° |
C06 | C05 | N04 | H29 | 67.0° | 80.7° |
N04 | C05 | C18 | H31 | 119.4° | 120.0° |
C05 | N04 | C02 | H29 | 120.7° | 124.0° |
N04 | C05 | C18 | N20 | 151.0° | 153.6° |
N04 | C05 | C18 | O19 | 29.3° | 26.4° |
C05 | N04 | C02 | C03 | 121.8° | 153.6° |
C05 | N04 | C02 | C01 | 116.3° | 86.4° |
C05 | N04 | C02 | H10 | 1.8° | 33.6° |
N04 | C05 | C06 | H14 | 69.2° | 54.9° |
N04 | C05 | C06 | H15 | 50.1° | 174.9° |
C18 | C05 | N04 | C02 | 72.3° | 84.6° |
C05 | C18 | N20 | C21 | 178.4° | 180.0° |
C05 | C18 | N20 | O19 | 179.8° | 180.0° |
C18 | C05 | C06 | H14 | 59.0° | 65.1° |
C18 | C05 | C06 | H15 | 178.3° | 54.9° |
C18 | C05 | N04 | H29 | 167.0° | 39.3° |
C05 | C18 | N20 | H33 | 1.6° | 0.0° |
N04 | C02 | C03 | C01 | 118.4° | 120.0° |
N04 | C02 | C03 | H10 | 120.7° | 120.1° |
N04 | C02 | C01 | H10 | 118.9° | 120.0° |
N04 | C02 | C03 | H11 | 180.0° | 180.0° |
N04 | C02 | C03 | H12 | 60.0° | 60.0° |
N04 | C02 | C03 | H13 | 60.0° | 59.9° |
N04 | C02 | C01 | H26 | 180.0° | 64.2° |
N04 | C02 | C01 | H27 | 60.0° | 55.7° |
N04 | C02 | C01 | H28 | 60.0° | 175.8° |
C02 | N04 | C05 | H31 | 169.4° | 35.3° |
C21 | N20 | C18 | H33 | 180.0° | 179.9° |
C21 | N20 | C18 | O19 | 1.8° | 0.0° |
N20 | C21 | H7 | H8 | 125.3° | 120.1° |
C18 | N20 | C21 | H7 | 56.7° | 60.0° |
C18 | N20 | C21 | H8 | 67.1° | 60.0° |
N20 | C18 | C05 | H31 | 31.6° | 33.6° |
O19 | C18 | C05 | H31 | 148.6° | 146.4° |
O19 | C18 | N20 | H33 | 178.2° | 180.0° |
C03 | C02 | C01 | H10 | 120.8° | 120.0° |
C02 | C03 | H11 | H12 | 120.0° | 120.0° |
C02 | C03 | H11 | H13 | 120.0° | 120.0° |
C02 | C03 | H12 | H13 | 120.0° | 119.9° |
C03 | C02 | C01 | H26 | 59.6° | 55.8° |
C03 | C02 | C01 | H27 | 60.4° | 175.7° |
C03 | C02 | C01 | H28 | 179.6° | 64.2° |
C03 | C02 | N04 | H29 | 1.1° | 29.7° |
C01 | C02 | C03 | H11 | 61.6° | 60.0° |
C01 | C02 | C03 | H12 | 178.4° | 180.0° |
C01 | C02 | C03 | H13 | 58.4° | 60.1° |
C02 | C01 | H26 | H27 | 120.0° | 119.9° |
C02 | C01 | H26 | H28 | 120.0° | 120.0° |
C02 | C01 | H27 | H28 | 120.0° | 120.0° |
C01 | C02 | N04 | H29 | 123.0° | 149.6° |
H1 | C15 | H2 | H3 | 120.0° | 120.0° |
H4 | C17 | H5 | H6 | 120.0° | 120.0° |
H7 | C21 | N20 | H33 | 123.3° | 120.0° |
H8 | C21 | N20 | H33 | 112.9° | 119.9° |
H9 | C24 | C23 | H23 | 1.2° | 0.0° |
H9 | C24 | C25 | H24 | 0.6° | 0.1° |
H10 | C02 | C03 | H11 | 59.3° | 59.9° |
H10 | C02 | C03 | H12 | 60.7° | 60.1° |
H10 | C02 | C03 | H13 | 179.3° | 180.0° |
H10 | C02 | C01 | H26 | 61.1° | 175.7° |
H10 | C02 | C01 | H27 | 178.9° | 64.3° |
H10 | C02 | C01 | H28 | 58.8° | 55.7° |
H10 | C02 | N04 | H29 | 118.8° | 90.4° |
H11 | C03 | H12 | H13 | 120.0° | 120.0° |
H14 | C06 | C05 | H31 | 174.3° | 174.9° |
H15 | C06 | C05 | H31 | 66.4° | 65.1° |
H16 | C08 | C09 | H18 | 85.6° | 60.0° |
H16 | C08 | C09 | H19 | 33.5° | 180.0° |
H17 | C08 | C09 | H18 | 155.4° | 180.0° |
H17 | C08 | C09 | H19 | 85.5° | 60.0° |
H18 | C09 | N10 | H32 | 0.2° | 120.1° |
H19 | C09 | N10 | H32 | 118.9° | 120.0° |
H20 | C16 | H21 | H22 | 120.0° | 120.0° |
H26 | C01 | H27 | H28 | 120.0° | 120.0° |
H29 | N04 | C05 | H31 | 48.7° | 159.3° |