YKS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F36 | C34 | sing | 1.40Å | 1.29Å | |
O18 | C14 | doub | 1.21Å | 1.22Å | |
C34 | F35 | sing | 1.40Å | 1.32Å | |
C34 | C33 | sing | 1.53Å | 1.58Å | |
C34 | C37 | sing | 1.53Å | 1.58Å | |
C32 | C33 | sing | 1.53Å | 1.53Å | |
C32 | C31 | sing | 1.53Å | 1.55Å | |
C14 | N15 | sing | 1.34Å | 1.39Å | |
C14 | C13 | sing | 1.51Å | 1.56Å | |
N15 | C16 | sing | 1.47Å | 1.45Å | |
C37 | C38 | sing | 1.53Å | 1.52Å | |
C38 | C31 | sing | 1.53Å | 1.54Å | |
C31 | C23 | sing | 1.53Å | 1.59Å | |
C23 | C24 | sing | 1.53Å | 1.58Å | |
C23 | O22 | sing | 1.45Å | 1.42Å | |
O01 | C02 | doub | 1.21Å | 1.22Å | |
C24 | C25 | sing | 1.51Å | 1.54Å | |
C13 | C12 | sing | 1.53Å | 1.54Å | |
C13 | C17 | sing | 1.55Å | 1.54Å | |
O22 | C02 | sing | 1.35Å | 1.35Å | |
C02 | N03 | sing | 1.35Å | 1.38Å | |
C16 | C17 | sing | 1.54Å | 1.55Å | |
C12 | C11 | sing | 1.53Å | 1.57Å | |
C07 | C06 | sing | 1.53Å | 1.53Å | |
N03 | C04 | sing | 1.46Å | 1.46Å | |
C04 | C09 | sing | 1.51Å | 1.58Å | |
C04 | C05 | sing | 1.53Å | 1.52Å | |
C25 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
N10 | C09 | sing | 1.35Å | 1.41Å | |
N10 | C11 | sing | 1.47Å | 1.47Å | |
C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
C09 | O21 | doub | 1.21Å | 1.20Å | |
C11 | C19 | sing | 1.53Å | 1.56Å | |
C06 | C05 | sing | 1.53Å | 1.54Å | |
C06 | C08 | sing | 1.53Å | 1.54Å | |
C19 | O20 | sing | 1.43Å | 1.40Å | |
C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C19 | S1 | sing | 1.81Å | 1.07Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C23 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C05 | H12 | sing | 1.09Å | 1.10Å | |
C06 | H13 | sing | 1.09Å | 1.10Å | |
C07 | H14 | sing | 1.09Å | 1.10Å | |
C07 | H15 | sing | 1.09Å | 1.10Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C08 | H17 | sing | 1.09Å | 1.10Å | |
C08 | H18 | sing | 1.09Å | 1.10Å | |
C08 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å | |
C24 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C26 | H24 | sing | 1.08Å | 1.08Å | |
C27 | H25 | sing | 1.08Å | 1.08Å | |
C28 | H26 | sing | 1.08Å | 1.08Å | |
C29 | H27 | sing | 1.08Å | 1.08Å | |
C30 | H28 | sing | 1.08Å | 1.08Å | |
C31 | H29 | sing | 1.09Å | 1.10Å | |
C32 | H30 | sing | 1.09Å | 1.10Å | |
C32 | H31 | sing | 1.09Å | 1.10Å | |
C33 | H32 | sing | 1.09Å | 1.10Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C37 | H34 | sing | 1.09Å | 1.10Å | |
C37 | H35 | sing | 1.09Å | 1.10Å | |
C38 | H36 | sing | 1.09Å | 1.10Å | |
C38 | H37 | sing | 1.09Å | 1.10Å | |
N03 | H38 | sing | 0.97Å | 1.00Å | |
N10 | H39 | sing | 0.97Å | 1.00Å | |
N15 | H40 | sing | 0.97Å | 1.00Å | |
O20 | H41 | sing | 0.97Å | 0.95Å | |
S1 | O1 | doub | 1.42Å | 34.21Å | |
S1 | O2 | doub | 1.42Å | 34.21Å | |
S1 | O3 | sing | 1.52Å | 34.21Å | |
O3 | H7 | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F36 | C34 | F35 | 104.3° | 109.4° |
F36 | C34 | C33 | 110.1° | 109.5° |
F36 | C34 | C37 | 111.1° | 109.5° |
O18 | C14 | N15 | 124.6° | 124.9° |
O18 | C14 | C13 | 125.7° | 125.0° |
F35 | C34 | C33 | 111.0° | 109.5° |
F35 | C34 | C37 | 110.6° | 109.5° |
C33 | C34 | C37 | 109.7° | 109.5° |
C34 | C33 | C32 | 111.3° | 109.4° |
C34 | C33 | H32 | 109.0° | 109.5° |
C34 | C33 | H33 | 109.0° | 109.5° |
C34 | C37 | C38 | 113.5° | 109.5° |
C34 | C37 | H34 | 108.5° | 109.5° |
C34 | C37 | H35 | 108.4° | 109.5° |
C33 | C32 | C31 | 110.7° | 109.5° |
C33 | C32 | H30 | 109.2° | 109.5° |
C33 | C32 | H31 | 109.2° | 109.4° |
C32 | C33 | H32 | 109.0° | 109.5° |
C32 | C33 | H33 | 109.0° | 109.5° |
C32 | C31 | C38 | 109.1° | 109.5° |
C32 | C31 | C23 | 114.1° | 109.5° |
C32 | C31 | H29 | 107.2° | 109.4° |
C31 | C32 | H30 | 109.2° | 109.5° |
C31 | C32 | H31 | 109.2° | 109.5° |
N15 | C14 | C13 | 109.7° | 110.1° |
C14 | N15 | C16 | 111.6° | 111.3° |
C14 | N15 | H40 | 124.2° | 124.3° |
C14 | C13 | C12 | 111.6° | 110.5° |
C14 | C13 | C17 | 102.5° | 104.2° |
C14 | C13 | H4 | 111.1° | 110.6° |
N15 | C16 | C17 | 106.2° | 105.4° |
N15 | C16 | H20 | 110.3° | 110.2° |
N15 | C16 | H21 | 110.3° | 110.3° |
C16 | N15 | H40 | 124.2° | 124.4° |
C37 | C38 | C31 | 113.0° | 109.5° |
C38 | C37 | H34 | 108.5° | 109.5° |
C38 | C37 | H35 | 108.4° | 109.5° |
C37 | C38 | H36 | 108.6° | 109.5° |
C37 | C38 | H37 | 108.6° | 109.5° |
C38 | C31 | C23 | 111.9° | 109.5° |
C38 | C31 | H29 | 107.3° | 109.5° |
C31 | C38 | H36 | 108.6° | 109.5° |
C31 | C38 | H37 | 108.6° | 109.5° |
C31 | C23 | C24 | 113.3° | 109.5° |
C31 | C23 | O22 | 106.7° | 109.4° |
C31 | C23 | H9 | 107.5° | 109.5° |
C23 | C31 | H29 | 106.9° | 109.5° |
C24 | C23 | O22 | 112.1° | 109.5° |
C23 | C24 | C25 | 116.9° | 109.5° |
C24 | C23 | H9 | 107.6° | 109.5° |
C23 | C24 | H22 | 107.6° | 109.5° |
C23 | C24 | H23 | 107.6° | 109.5° |
C23 | O22 | C02 | 123.7° | 117.0° |
O22 | C23 | H9 | 109.6° | 109.5° |
O01 | C02 | O22 | 118.1° | 120.0° |
O01 | C02 | N03 | 121.0° | 120.0° |
C24 | C25 | C30 | 120.5° | 120.0° |
C24 | C25 | C26 | 122.6° | 120.0° |
C25 | C24 | H22 | 107.6° | 109.5° |
C25 | C24 | H23 | 107.6° | 109.5° |
C12 | C13 | C17 | 108.7° | 110.5° |
C13 | C12 | C11 | 114.7° | 109.5° |
C13 | C12 | H2 | 108.1° | 109.4° |
C13 | C12 | H3 | 108.2° | 109.4° |
C12 | C13 | H4 | 111.3° | 110.5° |
C13 | C17 | C16 | 105.1° | 101.8° |
C17 | C13 | H4 | 111.3° | 110.5° |
C13 | C17 | H5 | 110.5° | 111.0° |
C13 | C17 | H6 | 110.6° | 110.9° |
O22 | C02 | N03 | 120.9° | 120.0° |
C02 | N03 | C04 | 121.9° | 120.0° |
C02 | N03 | H38 | 119.1° | 120.0° |
C16 | C17 | H5 | 110.6° | 111.0° |
C16 | C17 | H6 | 110.6° | 111.0° |
C17 | C16 | H20 | 110.3° | 110.3° |
C17 | C16 | H21 | 110.3° | 110.3° |
C12 | C11 | N10 | 110.9° | 109.5° |
C12 | C11 | C19 | 110.4° | 109.5° |
C12 | C11 | H1 | 107.5° | 109.5° |
C11 | C12 | H2 | 108.1° | 109.5° |
C11 | C12 | H3 | 108.1° | 109.5° |
C07 | C06 | C05 | 111.3° | 109.4° |
C07 | C06 | C08 | 109.9° | 109.5° |
C07 | C06 | H13 | 108.0° | 109.5° |
C06 | C07 | H14 | 109.5° | 109.4° |
C06 | C07 | H15 | 109.4° | 109.5° |
C06 | C07 | H16 | 109.4° | 109.5° |
N03 | C04 | C09 | 108.3° | 109.5° |
N03 | C04 | C05 | 108.9° | 109.5° |
N03 | C04 | H10 | 110.1° | 109.5° |
C04 | N03 | H38 | 119.1° | 120.0° |
C09 | C04 | C05 | 111.8° | 109.5° |
C04 | C09 | N10 | 118.6° | 120.0° |
C04 | C09 | O21 | 118.8° | 120.0° |
C09 | C04 | H10 | 108.5° | 109.5° |
C04 | C05 | C06 | 113.8° | 109.5° |
C05 | C04 | H10 | 109.2° | 109.4° |
C04 | C05 | H11 | 108.4° | 109.4° |
C04 | C05 | H12 | 108.4° | 109.5° |
C30 | C25 | C26 | 116.9° | 120.0° |
C25 | C30 | C29 | 122.2° | 120.0° |
C25 | C30 | H28 | 118.9° | 120.0° |
C25 | C26 | C27 | 121.4° | 120.0° |
C25 | C26 | H24 | 119.3° | 120.0° |
C09 | N10 | C11 | 124.3° | 120.0° |
N10 | C09 | O21 | 122.6° | 120.0° |
C09 | N10 | H39 | 117.8° | 120.0° |
N10 | C11 | C19 | 111.3° | 109.4° |
N10 | C11 | H1 | 108.8° | 109.5° |
C11 | N10 | H39 | 117.9° | 120.0° |
C30 | C29 | C28 | 120.0° | 120.0° |
C30 | C29 | H27 | 120.0° | 120.0° |
C29 | C30 | H28 | 118.9° | 120.0° |
C11 | C19 | O20 | 109.1° | 109.5° |
C19 | C11 | H1 | 107.8° | 109.4° |
C11 | C19 | S1 | 110.3° | 109.4° |
C11 | C19 | H8 | 105.9° | 109.5° |
C05 | C06 | C08 | 111.5° | 109.5° |
C06 | C05 | H11 | 108.4° | 109.5° |
C06 | C05 | H12 | 108.4° | 109.5° |
C05 | C06 | H13 | 107.9° | 109.5° |
C08 | C06 | H13 | 108.0° | 109.5° |
C06 | C08 | H17 | 109.5° | 109.5° |
C06 | C08 | H18 | 109.5° | 109.5° |
C06 | C08 | H19 | 109.5° | 109.5° |
O20 | C19 | S1 | 110.3° | 109.5° |
O20 | C19 | H8 | 107.6° | 109.5° |
C19 | O20 | H41 | 109.5° | 114.0° |
C26 | C27 | C28 | 119.9° | 120.0° |
C27 | C26 | H24 | 119.3° | 120.0° |
C26 | C27 | H25 | 120.1° | 120.0° |
C29 | C28 | C27 | 119.6° | 120.0° |
C29 | C28 | H26 | 120.2° | 120.0° |
C28 | C29 | H27 | 120.0° | 120.0° |
C28 | C27 | H25 | 120.0° | 120.0° |
C27 | C28 | H26 | 120.2° | 120.0° |
H2 | C12 | H3 | 109.5° | 109.5° |
H5 | C17 | H6 | 109.5° | 110.8° |
S1 | C19 | H8 | 113.4° | 109.4° |
C19 | S1 | O1 | 137.2° | 110.6° |
C19 | S1 | O2 | 137.2° | 110.6° |
C19 | S1 | O3 | 137.2° | 104.4° |
H11 | C05 | H12 | 109.5° | 109.5° |
H14 | C07 | H15 | 109.5° | 109.5° |
H14 | C07 | H16 | 109.5° | 109.5° |
H15 | C07 | H16 | 109.5° | 109.5° |
H17 | C08 | H18 | 109.4° | 109.5° |
H17 | C08 | H19 | 109.5° | 109.5° |
H18 | C08 | H19 | 109.5° | 109.4° |
H20 | C16 | H21 | 109.5° | 110.2° |
H22 | C24 | H23 | 109.5° | 109.4° |
H30 | C32 | H31 | 109.4° | 109.5° |
H32 | C33 | H33 | 109.5° | 109.5° |
H34 | C37 | H35 | 109.5° | 109.5° |
H36 | C38 | H37 | 109.4° | 109.4° |
O1 | S1 | O2 | 0.0° | 121.1° |
O1 | S1 | O3 | 0.0° | 104.3° |
O2 | S1 | O3 | 0.0° | 104.2° |
S1 | O3 | H7 | 90.0° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F36 | C34 | F35 | C33 | 118.5° | 120.0° |
F36 | C34 | F35 | C37 | 119.5° | 120.0° |
F36 | C34 | C33 | C37 | 122.5° | 120.1° |
F36 | C34 | C33 | C32 | 69.0° | 60.0° |
F36 | C34 | C37 | C38 | 72.7° | 60.0° |
F36 | C34 | C33 | H32 | 170.7° | 59.9° |
F36 | C34 | C33 | H33 | 51.3° | 180.0° |
F36 | C34 | C37 | H34 | 47.9° | 60.0° |
F36 | C34 | C37 | H35 | 166.7° | 180.0° |
O18 | C14 | N15 | C13 | 178.5° | 180.0° |
O18 | C14 | N15 | C16 | 178.6° | 179.6° |
O18 | C14 | C13 | C12 | 51.9° | 45.1° |
O18 | C14 | C13 | C17 | 168.0° | 163.7° |
O18 | C14 | C13 | H4 | 73.0° | 77.5° |
O18 | C14 | N15 | H40 | 1.4° | 0.4° |
F35 | C34 | C33 | C37 | 122.5° | 120.0° |
F35 | C34 | C33 | C32 | 176.0° | 180.0° |
F35 | C34 | C37 | C38 | 171.9° | 180.0° |
F35 | C34 | C33 | H32 | 55.7° | 60.0° |
F35 | C34 | C33 | H33 | 63.7° | 60.0° |
F35 | C34 | C37 | H34 | 67.5° | 60.0° |
F35 | C34 | C37 | H35 | 51.3° | 60.0° |
C34 | C33 | C32 | H32 | 120.3° | 120.0° |
C34 | C33 | C32 | H33 | 120.3° | 120.0° |
C34 | C33 | C32 | C31 | 60.6° | 60.0° |
C33 | C34 | C37 | C38 | 49.2° | 60.0° |
C34 | C33 | C32 | H30 | 179.2° | 60.0° |
C34 | C33 | C32 | H31 | 59.7° | 180.0° |
C34 | C33 | H32 | H33 | 119.2° | 120.1° |
C33 | C34 | C37 | H34 | 169.8° | 180.0° |
C33 | C34 | C37 | H35 | 71.4° | 59.9° |
C37 | C34 | C33 | C32 | 53.5° | 60.0° |
C34 | C37 | C38 | H34 | 120.6° | 120.0° |
C34 | C37 | C38 | H35 | 120.6° | 120.0° |
C34 | C37 | C38 | C31 | 51.8° | 60.0° |
C37 | C34 | C33 | H32 | 66.7° | 180.0° |
C37 | C34 | C33 | H33 | 173.8° | 59.9° |
C34 | C37 | H34 | H35 | 118.1° | 120.0° |
C34 | C37 | C38 | H36 | 68.8° | 180.0° |
C34 | C37 | C38 | H37 | 172.3° | 60.0° |
C33 | C32 | C31 | H30 | 120.2° | 120.0° |
C33 | C32 | C31 | H31 | 120.2° | 120.0° |
C33 | C32 | C31 | C38 | 60.2° | 60.0° |
C33 | C32 | C31 | C23 | 173.9° | 180.0° |
C33 | C32 | C31 | H29 | 55.7° | 60.0° |
C33 | C32 | H30 | H31 | 119.4° | 119.9° |
C32 | C33 | H32 | H33 | 119.1° | 120.0° |
C32 | C31 | C38 | C37 | 55.8° | 60.0° |
C32 | C31 | C38 | C23 | 127.2° | 120.0° |
C32 | C31 | C38 | H29 | 115.9° | 120.0° |
C32 | C31 | C23 | H29 | 118.4° | 120.0° |
C32 | C31 | C23 | C24 | 69.5° | 174.0° |
C32 | C31 | C23 | O22 | 166.6° | 66.0° |
C32 | C31 | C23 | H9 | 49.1° | 54.0° |
C31 | C32 | H30 | H31 | 119.4° | 120.0° |
C31 | C32 | C33 | H32 | 59.7° | 180.0° |
C31 | C32 | C33 | H33 | 179.2° | 60.0° |
C32 | C31 | C38 | H36 | 64.8° | 180.0° |
C32 | C31 | C38 | H37 | 176.3° | 60.0° |
C14 | N15 | C16 | H40 | 180.0° | 179.9° |
N15 | C14 | C13 | C12 | 129.6° | 134.9° |
N15 | C14 | C13 | C17 | 13.5° | 16.3° |
C14 | N15 | C16 | C17 | 13.6° | 17.1° |
N15 | C14 | C13 | H4 | 105.5° | 102.5° |
C14 | N15 | C16 | H20 | 105.8° | 136.0° |
C14 | N15 | C16 | H21 | 133.1° | 102.0° |
C13 | C14 | N15 | C16 | 0.0° | 0.4° |
C14 | C13 | C12 | C17 | 112.3° | 114.7° |
C14 | C13 | C12 | H4 | 124.7° | 122.7° |
C14 | C13 | C17 | H4 | 118.8° | 118.8° |
C14 | C13 | C17 | C16 | 20.7° | 24.9° |
C14 | C13 | C12 | C11 | 174.7° | 179.9° |
C14 | C13 | C12 | H2 | 64.5° | 59.8° |
C14 | C13 | C12 | H3 | 54.0° | 60.2° |
C14 | C13 | C17 | H5 | 98.6° | 93.3° |
C14 | C13 | C17 | H6 | 140.0° | 143.0° |
C13 | C14 | N15 | H40 | 180.0° | 179.7° |
N15 | C16 | C17 | C13 | 21.6° | 25.5° |
N15 | C16 | C17 | H20 | 119.5° | 119.0° |
N15 | C16 | C17 | H21 | 119.5° | 119.1° |
N15 | C16 | C17 | H5 | 97.7° | 92.7° |
N15 | C16 | C17 | H6 | 140.9° | 143.6° |
N15 | C16 | H20 | H21 | 121.5° | 122.0° |
C37 | C38 | C31 | H36 | 120.6° | 120.0° |
C37 | C38 | C31 | H37 | 120.6° | 120.0° |
C37 | C38 | C31 | C23 | 177.0° | 180.0° |
C37 | C38 | C31 | H29 | 60.1° | 60.0° |
C38 | C37 | H34 | H35 | 118.1° | 120.0° |
C37 | C38 | H36 | H37 | 118.4° | 120.0° |
C38 | C31 | C23 | H29 | 117.2° | 120.0° |
C38 | C31 | C23 | C24 | 166.0° | 66.0° |
C38 | C31 | C23 | O22 | 42.2° | 54.0° |
C38 | C31 | C23 | H9 | 75.3° | 174.0° |
C38 | C31 | C32 | H30 | 179.6° | 60.0° |
C38 | C31 | C32 | H31 | 60.0° | 180.0° |
C31 | C38 | C37 | H34 | 172.4° | 180.0° |
C31 | C38 | C37 | H35 | 68.8° | 60.0° |
C31 | C38 | H36 | H37 | 118.3° | 120.0° |
C31 | C23 | C24 | O22 | 120.8° | 120.0° |
C31 | C23 | C24 | H9 | 118.6° | 120.0° |
C31 | C23 | O22 | H9 | 116.1° | 120.0° |
C31 | C23 | C24 | C25 | 61.2° | 175.0° |
C31 | C23 | O22 | C02 | 163.1° | 99.1° |
C31 | C23 | C24 | H22 | 59.9° | 65.0° |
C31 | C23 | C24 | H23 | 177.8° | 55.0° |
C23 | C31 | C32 | H30 | 53.7° | 60.0° |
C23 | C31 | C32 | H31 | 65.9° | 60.0° |
C23 | C31 | C38 | H36 | 62.4° | 60.0° |
C23 | C31 | C38 | H37 | 56.5° | 60.0° |
C24 | C23 | O22 | H9 | 119.4° | 120.0° |
C23 | C24 | C25 | H22 | 121.1° | 120.0° |
C23 | C24 | C25 | H23 | 121.0° | 120.0° |
C24 | C23 | O22 | C02 | 72.3° | 141.0° |
C23 | C24 | C25 | C30 | 97.2° | 90.0° |
C23 | C24 | C25 | C26 | 81.7° | 89.7° |
C23 | C24 | H22 | H23 | 116.6° | 120.0° |
C24 | C23 | C31 | H29 | 48.8° | 54.0° |
C23 | O22 | C02 | O01 | 7.8° | 3.6° |
O22 | C23 | C24 | C25 | 59.6° | 65.1° |
C23 | O22 | C02 | N03 | 172.2° | 176.4° |
O22 | C23 | C24 | H22 | 179.3° | 55.0° |
O22 | C23 | C24 | H23 | 61.4° | 175.0° |
O22 | C23 | C31 | H29 | 75.0° | 174.0° |
O01 | C02 | O22 | N03 | 180.0° | 180.0° |
O01 | C02 | N03 | C04 | 14.5° | 5.0° |
O01 | C02 | N03 | H38 | 165.5° | 175.0° |
C24 | C25 | C30 | C26 | 179.0° | 179.7° |
C24 | C25 | C30 | C29 | 179.6° | 179.8° |
C24 | C25 | C26 | C27 | 179.6° | 180.0° |
C25 | C24 | C23 | H9 | 179.8° | 55.0° |
C25 | C24 | H22 | H23 | 116.6° | 120.0° |
C24 | C25 | C26 | H24 | 0.4° | 0.0° |
C24 | C25 | C30 | H28 | 0.4° | 0.1° |
C12 | C13 | C17 | H4 | 122.9° | 122.6° |
C12 | C13 | C17 | C16 | 138.9° | 143.5° |
C13 | C12 | C11 | H2 | 120.8° | 120.0° |
C13 | C12 | C11 | H3 | 120.8° | 120.0° |
C13 | C12 | C11 | N10 | 60.5° | 66.5° |
C13 | C12 | C11 | C19 | 175.6° | 173.5° |
C13 | C12 | C11 | H1 | 58.3° | 53.5° |
C13 | C12 | H2 | H3 | 117.6° | 119.9° |
C12 | C13 | C17 | H5 | 19.6° | 25.3° |
C12 | C13 | C17 | H6 | 101.8° | 98.4° |
C13 | C17 | C16 | H5 | 119.3° | 118.2° |
C13 | C17 | C16 | H6 | 119.3° | 118.1° |
C17 | C13 | C12 | C11 | 72.9° | 65.4° |
C17 | C13 | C12 | H2 | 47.9° | 174.5° |
C17 | C13 | C12 | H3 | 166.3° | 54.6° |
C13 | C17 | H5 | H6 | 122.0° | 123.7° |
C13 | C17 | C16 | H20 | 97.9° | 144.4° |
C13 | C17 | C16 | H21 | 141.0° | 93.6° |
O22 | C02 | N03 | C04 | 165.5° | 175.0° |
C02 | O22 | C23 | H9 | 47.0° | 20.9° |
O22 | C02 | N03 | H38 | 14.5° | 5.0° |
C02 | N03 | C04 | H38 | 180.0° | 180.0° |
C02 | N03 | C04 | C09 | 55.7° | 84.1° |
C02 | N03 | C04 | C05 | 177.5° | 155.9° |
C02 | N03 | C04 | H10 | 62.8° | 35.9° |
C16 | C17 | C13 | H4 | 98.2° | 94.0° |
C16 | C17 | H5 | H6 | 122.0° | 123.8° |
C17 | C16 | H20 | H21 | 121.5° | 122.0° |
C17 | C16 | N15 | H40 | 166.4° | 163.0° |
C12 | C11 | N10 | C09 | 101.7° | 148.6° |
C12 | C11 | N10 | C19 | 123.4° | 120.0° |
C12 | C11 | N10 | H1 | 118.0° | 120.0° |
C12 | C11 | C19 | H1 | 117.2° | 120.0° |
C12 | C11 | C19 | O20 | 172.9° | 175.0° |
C11 | C12 | H2 | H3 | 117.6° | 120.1° |
C11 | C12 | C13 | H4 | 50.0° | 57.2° |
C12 | C11 | C19 | S1 | 65.7° | 65.0° |
C12 | C11 | C19 | H8 | 57.4° | 55.0° |
C12 | C11 | N10 | H39 | 78.4° | 31.4° |
C07 | C06 | C05 | C04 | 61.1° | 66.7° |
C07 | C06 | C05 | C08 | 123.2° | 120.0° |
C07 | C06 | C05 | H13 | 118.4° | 120.0° |
C07 | C06 | C08 | H13 | 117.6° | 120.0° |
C07 | C06 | C05 | H11 | 178.3° | 53.3° |
C07 | C06 | C05 | H12 | 59.6° | 173.3° |
C06 | C07 | H14 | H15 | 120.0° | 120.0° |
C06 | C07 | H14 | H16 | 120.0° | 120.0° |
C06 | C07 | H15 | H16 | 120.0° | 120.0° |
C07 | C06 | C08 | H17 | 180.0° | 180.0° |
C07 | C06 | C08 | H18 | 60.0° | 60.0° |
C07 | C06 | C08 | H19 | 60.0° | 60.0° |
N03 | C04 | C09 | C05 | 120.0° | 120.0° |
N03 | C04 | C09 | H10 | 119.5° | 120.0° |
N03 | C04 | C05 | H10 | 120.2° | 120.0° |
N03 | C04 | C09 | N10 | 146.2° | 180.0° |
N03 | C04 | C09 | O21 | 32.3° | 0.0° |
N03 | C04 | C05 | C06 | 62.3° | 65.5° |
N03 | C04 | C05 | H11 | 58.3° | 54.5° |
N03 | C04 | C05 | H12 | 177.0° | 174.4° |
C09 | C04 | C05 | H10 | 120.1° | 120.0° |
C04 | C09 | N10 | O21 | 178.5° | 180.0° |
C04 | C09 | N10 | C11 | 179.2° | 180.0° |
C09 | C04 | C05 | C06 | 178.0° | 174.4° |
C09 | C04 | C05 | H11 | 61.4° | 65.6° |
C09 | C04 | C05 | H12 | 57.3° | 54.4° |
C09 | C04 | N03 | H38 | 124.3° | 95.9° |
C04 | C09 | N10 | H39 | 0.8° | 0.0° |
C05 | C04 | C09 | N10 | 93.8° | 60.0° |
C05 | C04 | C09 | O21 | 87.7° | 120.0° |
C04 | C05 | C06 | H11 | 120.6° | 120.0° |
C04 | C05 | C06 | H12 | 120.7° | 120.0° |
C04 | C05 | C06 | C08 | 175.7° | 173.3° |
C04 | C05 | H11 | H12 | 118.0° | 120.0° |
C04 | C05 | C06 | H13 | 57.3° | 53.3° |
C05 | C04 | N03 | H38 | 2.5° | 24.1° |
C25 | C30 | C29 | H28 | 180.0° | 179.9° |
C30 | C25 | C26 | C27 | 0.6° | 0.3° |
C25 | C30 | C29 | C28 | 0.4° | 0.4° |
C30 | C25 | C24 | H22 | 23.9° | 30.0° |
C30 | C25 | C24 | H23 | 141.7° | 150.0° |
C30 | C25 | C26 | H24 | 179.4° | 179.8° |
C25 | C30 | C29 | H27 | 179.6° | 179.8° |
C26 | C25 | C30 | C29 | 0.6° | 0.5° |
C25 | C26 | C27 | H24 | 180.0° | 180.0° |
C25 | C26 | C27 | C28 | 0.5° | 0.0° |
C26 | C25 | C24 | H22 | 157.2° | 150.3° |
C26 | C25 | C24 | H23 | 39.3° | 30.3° |
C25 | C26 | C27 | H25 | 179.5° | 180.0° |
C26 | C25 | C30 | H28 | 179.4° | 179.7° |
C09 | N10 | C11 | H39 | 180.0° | 180.0° |
C09 | N10 | C11 | C19 | 135.0° | 91.3° |
C09 | N10 | C11 | H1 | 16.4° | 28.6° |
N10 | C09 | C04 | H10 | 26.8° | 60.0° |
C11 | N10 | C09 | O21 | 0.7° | 0.0° |
N10 | C11 | C19 | H1 | 119.2° | 120.0° |
N10 | C11 | C19 | O20 | 63.4° | 65.0° |
N10 | C11 | C12 | H2 | 178.7° | 53.5° |
N10 | C11 | C12 | H3 | 60.3° | 173.5° |
N10 | C11 | C19 | S1 | 57.9° | 55.1° |
N10 | C11 | C19 | H8 | 179.0° | 175.0° |
C30 | C29 | C28 | H27 | 180.0° | 179.9° |
C30 | C29 | C28 | C27 | 0.2° | 0.2° |
C30 | C29 | C28 | H26 | 179.8° | 179.8° |
O21 | C09 | C04 | H10 | 151.8° | 120.0° |
O21 | C09 | N10 | H39 | 179.3° | 180.0° |
C11 | C19 | O20 | S1 | 121.4° | 120.0° |
C11 | C19 | O20 | H8 | 114.4° | 120.0° |
C19 | C11 | C12 | H2 | 54.8° | 66.5° |
C19 | C11 | C12 | H3 | 63.6° | 53.5° |
C11 | C19 | S1 | H8 | 118.5° | 120.0° |
C19 | C11 | N10 | H39 | 45.0° | 88.7° |
C11 | C19 | O20 | H41 | 180.0° | 60.0° |
C11 | C19 | S1 | O1 | 82.7° | 68.4° |
C11 | C19 | S1 | O2 | 82.7° | 68.5° |
C11 | C19 | S1 | O3 | 82.7° | 180.0° |
C05 | C06 | C08 | H13 | 118.4° | 120.0° |
C06 | C05 | C04 | H10 | 57.9° | 54.4° |
C06 | C05 | H11 | H12 | 118.0° | 120.0° |
C05 | C06 | C07 | H14 | 180.0° | 173.4° |
C05 | C06 | C07 | H15 | 60.0° | 66.6° |
C05 | C06 | C07 | H16 | 60.0° | 53.4° |
C05 | C06 | C08 | H17 | 56.0° | 60.0° |
C05 | C06 | C08 | H18 | 64.0° | 180.0° |
C05 | C06 | C08 | H19 | 176.0° | 60.0° |
C08 | C06 | C05 | H11 | 55.1° | 66.7° |
C08 | C06 | C05 | H12 | 63.6° | 53.4° |
C08 | C06 | C07 | H14 | 55.9° | 53.4° |
C08 | C06 | C07 | H15 | 64.1° | 173.4° |
C08 | C06 | C07 | H16 | 175.9° | 66.5° |
C06 | C08 | H17 | H18 | 120.0° | 120.0° |
C06 | C08 | H17 | H19 | 120.0° | 120.0° |
C06 | C08 | H18 | H19 | 120.0° | 120.0° |
O20 | C19 | C11 | H1 | 55.7° | 55.0° |
O20 | C19 | S1 | H8 | 120.8° | 120.0° |
O20 | C19 | S1 | O1 | 156.7° | 171.6° |
O20 | C19 | S1 | O2 | 156.7° | 51.6° |
O20 | C19 | S1 | O3 | 156.7° | 60.0° |
C26 | C27 | C28 | C29 | 0.3° | 0.0° |
C26 | C27 | C28 | H25 | 180.0° | 180.0° |
C26 | C27 | C28 | H26 | 179.7° | 180.0° |
C29 | C28 | C27 | H26 | 180.0° | 179.9° |
C29 | C28 | C27 | H25 | 179.7° | 180.0° |
C28 | C29 | C30 | H28 | 179.6° | 179.7° |
C28 | C27 | C26 | H24 | 179.5° | 180.0° |
C27 | C28 | C29 | H27 | 179.8° | 180.0° |
H1 | C11 | C12 | H2 | 62.5° | 173.5° |
H1 | C11 | C12 | H3 | 179.1° | 66.5° |
H1 | C11 | C19 | S1 | 177.1° | 175.0° |
H1 | C11 | C19 | H8 | 59.8° | 65.0° |
H1 | C11 | N10 | H39 | 163.6° | 151.4° |
H2 | C12 | C13 | H4 | 170.8° | 62.9° |
H3 | C12 | C13 | H4 | 70.8° | 177.1° |
H4 | C13 | C17 | H5 | 142.6° | 147.8° |
H4 | C13 | C17 | H6 | 21.1° | 24.2° |
H5 | C17 | C16 | H20 | 142.8° | 26.2° |
H5 | C17 | C16 | H21 | 21.8° | 148.2° |
H6 | C17 | C16 | H20 | 21.4° | 97.5° |
H6 | C17 | C16 | H21 | 99.7° | 24.5° |
S1 | C19 | O20 | H41 | 58.6° | 60.0° |
C19 | S1 | O1 | O2 | 90.0° | 131.6° |
C19 | S1 | O1 | O3 | 90.0° | 111.7° |
C19 | S1 | O2 | O3 | 90.0° | 111.7° |
C19 | S1 | O3 | H7 | 90.0° | 180.0° |
H8 | C19 | O20 | H41 | 65.6° | 179.9° |
H8 | C19 | S1 | O1 | 35.9° | 51.6° |
H8 | C19 | S1 | O2 | 35.9° | 171.6° |
H8 | C19 | S1 | O3 | 35.9° | 60.0° |
H9 | C23 | C24 | H22 | 58.8° | 175.1° |
H9 | C23 | C24 | H23 | 59.1° | 65.0° |
H9 | C23 | C31 | H29 | 167.5° | 66.0° |
H10 | C04 | C05 | H11 | 178.5° | 174.4° |
H10 | C04 | C05 | H12 | 62.8° | 65.6° |
H10 | C04 | N03 | H38 | 117.2° | 144.1° |
H11 | C05 | C06 | H13 | 63.3° | 173.3° |
H12 | C05 | C06 | H13 | 178.0° | 66.7° |
H13 | C06 | C07 | H14 | 61.6° | 66.6° |
H13 | C06 | C07 | H15 | 178.3° | 53.4° |
H13 | C06 | C07 | H16 | 58.3° | 173.4° |
H13 | C06 | C08 | H17 | 62.4° | 60.0° |
H13 | C06 | C08 | H18 | 177.6° | 60.0° |
H13 | C06 | C08 | H19 | 57.6° | 179.9° |
H14 | C07 | H15 | H16 | 120.0° | 120.1° |
H17 | C08 | H18 | H19 | 120.0° | 120.0° |
H20 | C16 | N15 | H40 | 74.2° | 44.0° |
H21 | C16 | N15 | H40 | 46.9° | 77.9° |
H24 | C26 | C27 | H25 | 0.5° | 0.0° |
H25 | C27 | C28 | H26 | 0.3° | 0.0° |
H26 | C28 | C29 | H27 | 0.2° | 0.1° |
H27 | C29 | C30 | H28 | 0.4° | 0.1° |
H29 | C31 | C32 | H30 | 64.5° | 180.0° |
H29 | C31 | C32 | H31 | 176.0° | 60.0° |
H29 | C31 | C38 | H36 | 179.3° | 60.0° |
H29 | C31 | C38 | H37 | 60.4° | 180.0° |
H30 | C32 | C33 | H32 | 60.5° | 60.0° |
H30 | C32 | C33 | H33 | 59.0° | NaN° |
H31 | C32 | C33 | H32 | 180.0° | 60.0° |
H31 | C32 | C33 | H33 | 60.6° | 60.1° |
H34 | C37 | C38 | H36 | 51.9° | 60.0° |
H34 | C37 | C38 | H37 | 67.1° | 60.0° |
H35 | C37 | C38 | H36 | 170.6° | 60.1° |
H35 | C37 | C38 | H37 | 51.7° | 180.0° |
O1 | S1 | O2 | O3 | 90.0° | 116.7° |
O1 | S1 | O3 | H7 | 90.0° | 63.9° |
O2 | S1 | O3 | H7 | 90.0° | 63.9° |