9TH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL | IR | sing | 2.42Å | 2.42Å | |
C21 | C22 | sing | 1.49Å | 1.49Å | |
C21 | N3 | sing | 1.47Å | 1.47Å | |
C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | N21 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C26 | doub | 1.41Å | 1.41Å | Aromatic |
N21 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
N21 | IR | sing | 2.17Å | 2.17Å | |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C26 | C27 | sing | 1.46Å | 1.46Å | |
C27 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
C27 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.42Å | 1.42Å | Aromatic |
C29 | C32 | sing | 1.39Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.43Å | 1.43Å | Aromatic |
C31 | C32 | doub | 1.42Å | 1.42Å | Aromatic |
C32 | S1 | sing | 1.66Å | 1.66Å | |
S1 | O1 | doub | 1.44Å | 1.44Å | |
S1 | O2 | doub | 1.45Å | 1.45Å | |
S1 | N2 | sing | 1.58Å | 1.58Å | |
N3 | S2 | sing | 1.55Å | 1.55Å | |
N3 | IR | sing | 2.23Å | 2.23Å | |
S2 | O3 | doub | 1.45Å | 1.45Å | |
S2 | O4 | doub | 1.44Å | 1.44Å | |
S2 | C13 | sing | 1.63Å | 1.63Å | |
C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C14 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C1 | C11 | sing | 1.44Å | 1.44Å | |
C1 | C3 | sing | 1.43Å | 1.43Å | |
C1 | C9 | sing | 1.46Å | 1.46Å | |
C1 | IR | sing | 2.12Å | 2.12Å | |
C3 | C4 | sing | 1.51Å | 1.51Å | |
C3 | C5 | doub | 1.44Å | 1.44Å | |
C3 | IR | sing | 2.22Å | 2.22Å | |
C5 | C6 | sing | 1.50Å | 1.50Å | |
C5 | C7 | sing | 1.46Å | 1.46Å | |
C5 | IR | sing | 2.20Å | 2.20Å | |
C7 | C8 | sing | 1.49Å | 1.49Å | |
C7 | C9 | doub | 1.47Å | 1.47Å | |
C7 | IR | sing | 2.14Å | 2.14Å | |
C9 | C10 | sing | 1.50Å | 1.50Å | |
C9 | IR | sing | 2.13Å | 2.13Å | |
C21 | H211 | sing | 1.10Å | 1.10Å | |
C21 | H212 | sing | 1.10Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C31 | H31 | sing | 1.08Å | 1.08Å | |
N2 | H21N | sing | 1.00Å | 1.00Å | |
N2 | H22N | sing | 1.00Å | 1.00Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C11 | H11C | sing | 1.10Å | 1.10Å | |
C11 | H12C | sing | 1.10Å | 1.10Å | |
C11 | H13C | sing | 1.10Å | 1.10Å | |
C4 | H41C | sing | 1.10Å | 1.10Å | |
C4 | H42C | sing | 1.10Å | 1.10Å | |
C4 | H43C | sing | 1.10Å | 1.10Å | |
C6 | H61C | sing | 1.10Å | 1.10Å | |
C6 | H62C | sing | 1.10Å | 1.10Å | |
C6 | H63C | sing | 1.10Å | 1.10Å | |
C8 | H81C | sing | 1.10Å | 1.10Å | |
C8 | H82C | sing | 1.10Å | 1.10Å | |
C8 | H83C | sing | 1.10Å | 1.10Å | |
C10 | H101 | sing | 1.10Å | 1.10Å | |
C10 | H102 | sing | 1.10Å | 1.10Å | |
C10 | H103 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL | IR | N21 | 98.4° | 98.4° |
CL | IR | N3 | 98.3° | 98.3° |
CL | IR | C1 | 166.3° | 166.3° |
CL | IR | C3 | 128.1° | 128.1° |
CL | IR | C5 | 107.0° | 107.0° |
CL | IR | C7 | 114.7° | 114.7° |
CL | IR | C9 | 148.1° | 148.1° |
C22 | C21 | N3 | 103.2° | 103.2° |
C21 | C22 | C23 | 121.2° | 121.2° |
C21 | C22 | N21 | 122.0° | 122.0° |
C22 | C21 | H211 | 111.0° | 111.0° |
C22 | C21 | H212 | 111.0° | 111.0° |
C21 | N3 | S2 | 111.4° | 111.4° |
C21 | N3 | IR | 122.9° | 122.9° |
N3 | C21 | H211 | 111.0° | 111.0° |
N3 | C21 | H212 | 111.0° | 111.0° |
C23 | C22 | N21 | 116.8° | 116.8° |
C22 | C23 | C26 | 119.5° | 119.5° |
C22 | C23 | H23 | 120.3° | 120.3° |
C22 | N21 | C24 | 123.7° | 123.7° |
C22 | N21 | IR | 118.3° | 118.3° |
C23 | C26 | C25 | 122.6° | 122.6° |
C23 | C26 | C27 | 116.7° | 116.7° |
C26 | C23 | H23 | 120.2° | 120.2° |
C24 | N21 | IR | 118.0° | 118.0° |
N21 | C24 | C25 | 120.0° | 120.0° |
N21 | C24 | H24 | 120.0° | 120.0° |
N21 | IR | N3 | 71.8° | 71.8° |
N21 | IR | C1 | 93.8° | 93.8° |
N21 | IR | C3 | 130.8° | 130.8° |
N21 | IR | C5 | 148.4° | 148.4° |
N21 | IR | C7 | 112.4° | 112.4° |
N21 | IR | C9 | 81.7° | 81.7° |
C24 | C25 | C26 | 117.3° | 117.3° |
C25 | C24 | H24 | 120.0° | 120.0° |
C24 | C25 | H25 | 121.4° | 121.4° |
C25 | C26 | C27 | 120.6° | 120.6° |
C26 | C25 | H25 | 121.3° | 121.3° |
C26 | C27 | C28 | 120.3° | 120.3° |
C26 | C27 | C30 | 122.6° | 122.6° |
C28 | C27 | C30 | 117.1° | 117.1° |
C27 | C28 | C29 | 123.0° | 123.0° |
C27 | C28 | H28 | 118.5° | 118.5° |
C27 | C30 | C31 | 119.3° | 119.3° |
C27 | C30 | H30 | 120.4° | 120.4° |
C28 | C29 | C32 | 121.7° | 121.7° |
C29 | C28 | H28 | 118.5° | 118.5° |
C28 | C29 | H29 | 119.1° | 119.1° |
C29 | C32 | C31 | 114.6° | 114.6° |
C29 | C32 | S1 | 118.5° | 118.5° |
C32 | C29 | H29 | 119.2° | 119.2° |
C30 | C31 | C32 | 124.3° | 124.3° |
C31 | C30 | H30 | 120.3° | 120.3° |
C30 | C31 | H31 | 117.9° | 117.9° |
C31 | C32 | S1 | 126.9° | 126.9° |
C32 | C31 | H31 | 117.9° | 117.9° |
C32 | S1 | O1 | 106.0° | 106.0° |
C32 | S1 | O2 | 104.6° | 104.6° |
C32 | S1 | N2 | 110.9° | 110.9° |
O1 | S1 | O2 | 113.8° | 113.8° |
O1 | S1 | N2 | 109.7° | 109.7° |
O2 | S1 | N2 | 111.6° | 111.6° |
S1 | N2 | H21N | 109.5° | 109.5° |
S1 | N2 | H22N | 109.5° | 109.5° |
S2 | N3 | IR | 107.8° | 107.8° |
N3 | S2 | O3 | 104.1° | 104.1° |
N3 | S2 | O4 | 107.1° | 107.1° |
N3 | S2 | C13 | 110.1° | 110.1° |
N3 | IR | C1 | 79.7° | 79.7° |
N3 | IR | C3 | 84.9° | 84.9° |
N3 | IR | C5 | 121.2° | 121.2° |
N3 | IR | C7 | 145.0° | 145.0° |
N3 | IR | C9 | 111.8° | 111.8° |
O3 | S2 | O4 | 109.4° | 109.4° |
O3 | S2 | C13 | 116.2° | 116.2° |
O4 | S2 | C13 | 109.6° | 109.6° |
S2 | C13 | C14 | 120.1° | 120.1° |
S2 | C13 | C18 | 120.0° | 120.0° |
C14 | C13 | C18 | 119.9° | 119.9° |
C13 | C14 | C15 | 119.4° | 119.4° |
C13 | C14 | H14 | 120.3° | 120.3° |
C13 | C18 | C17 | 120.4° | 120.4° |
C13 | C18 | H18 | 119.8° | 119.8° |
C14 | C15 | C16 | 120.6° | 120.6° |
C15 | C14 | H14 | 120.3° | 120.3° |
C14 | C15 | H15 | 119.7° | 119.7° |
C15 | C16 | C17 | 119.8° | 119.8° |
C16 | C15 | H15 | 119.7° | 119.7° |
C15 | C16 | H16 | 120.1° | 120.1° |
C16 | C17 | C18 | 119.9° | 119.9° |
C17 | C16 | H16 | 120.1° | 120.1° |
C16 | C17 | H17 | 120.0° | 120.1° |
C17 | C18 | H18 | 119.8° | 119.8° |
C18 | C17 | H17 | 120.1° | 120.0° |
C11 | C1 | C3 | 121.6° | 121.6° |
C11 | C1 | C9 | 125.5° | 125.5° |
C11 | C1 | IR | 123.8° | 123.8° |
C1 | C11 | H11C | 109.5° | 109.5° |
C1 | C11 | H12C | 109.5° | 109.5° |
C1 | C11 | H13C | 109.5° | 109.5° |
C3 | C1 | C9 | 112.9° | 112.9° |
C3 | C1 | IR | 74.4° | 74.4° |
C1 | C3 | C4 | 126.7° | 126.7° |
C1 | C3 | C5 | 105.3° | 105.3° |
C1 | C3 | IR | 67.2° | 67.2° |
C9 | C1 | IR | 70.3° | 70.3° |
C1 | C9 | C7 | 103.7° | 103.7° |
C1 | C9 | C10 | 127.8° | 127.8° |
C1 | C9 | IR | 69.5° | 69.5° |
C1 | IR | C3 | 38.5° | 38.5° |
C1 | IR | C5 | 63.8° | 63.8° |
C1 | IR | C7 | 65.5° | 65.5° |
C1 | IR | C9 | 40.2° | 40.2° |
C4 | C3 | C5 | 127.9° | 127.9° |
C4 | C3 | IR | 127.4° | 127.4° |
C3 | C4 | H41C | 109.5° | 109.5° |
C3 | C4 | H42C | 109.5° | 109.5° |
C3 | C4 | H43C | 109.5° | 109.5° |
C5 | C3 | IR | 70.1° | 70.1° |
C3 | C5 | C6 | 123.7° | 123.7° |
C3 | C5 | C7 | 109.6° | 109.6° |
C3 | C5 | IR | 71.9° | 71.9° |
C3 | IR | C5 | 38.0° | 38.0° |
C3 | IR | C7 | 65.8° | 65.8° |
C3 | IR | C9 | 67.3° | 67.3° |
C6 | C5 | C7 | 126.7° | 126.7° |
C6 | C5 | IR | 126.3° | 126.3° |
C5 | C6 | H61C | 109.5° | 109.5° |
C5 | C6 | H62C | 109.5° | 109.5° |
C5 | C6 | H63C | 109.5° | 109.5° |
C7 | C5 | IR | 68.4° | 68.4° |
C5 | C7 | C8 | 125.9° | 125.9° |
C5 | C7 | C9 | 108.5° | 108.5° |
C5 | C7 | IR | 72.2° | 72.2° |
C5 | IR | C7 | 39.4° | 39.4° |
C5 | IR | C9 | 66.8° | 66.8° |
C8 | C7 | C9 | 125.7° | 125.7° |
C8 | C7 | IR | 124.0° | 124.0° |
C7 | C8 | H81C | 109.5° | 109.5° |
C7 | C8 | H82C | 109.5° | 109.5° |
C7 | C8 | H83C | 109.5° | 109.5° |
C9 | C7 | IR | 69.5° | 69.5° |
C7 | C9 | C10 | 128.5° | 128.5° |
C7 | C9 | IR | 70.2° | 70.2° |
C7 | IR | C9 | 40.3° | 40.3° |
C10 | C9 | IR | 123.8° | 123.8° |
C9 | C10 | H101 | 109.5° | 109.5° |
C9 | C10 | H102 | 109.5° | 109.5° |
C9 | C10 | H103 | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.5° |
H21N | N2 | H22N | 109.5° | 109.5° |
H11C | C11 | H12C | 109.5° | 109.4° |
H11C | C11 | H13C | 109.4° | 109.5° |
H12C | C11 | H13C | 109.5° | 109.5° |
H41C | C4 | H42C | 109.4° | 109.4° |
H41C | C4 | H43C | 109.5° | 109.5° |
H42C | C4 | H43C | 109.5° | 109.4° |
H61C | C6 | H62C | 109.5° | 109.5° |
H61C | C6 | H63C | 109.4° | 109.5° |
H62C | C6 | H63C | 109.4° | 109.4° |
H81C | C8 | H82C | 109.5° | 109.5° |
H81C | C8 | H83C | 109.5° | 109.5° |
H82C | C8 | H83C | 109.4° | 109.4° |
H101 | C10 | H102 | 109.5° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL | IR | N3 | C21 | 109.3° | 109.3° |
CL | IR | N21 | C22 | 103.4° | 103.4° |
CL | IR | N21 | C24 | 76.9° | 76.9° |
CL | IR | N21 | N3 | 96.0° | 96.0° |
CL | IR | N21 | C1 | 173.8° | 173.8° |
CL | IR | N21 | C3 | 162.1° | 162.1° |
CL | IR | N21 | C5 | 143.6° | 143.6° |
CL | IR | N21 | C7 | 121.1° | 121.1° |
CL | IR | N21 | C9 | 147.7° | 147.7° |
CL | IR | N3 | S2 | 22.3° | 22.3° |
CL | IR | N3 | C1 | 166.3° | 166.3° |
CL | IR | N3 | C3 | 127.8° | 127.8° |
CL | IR | N3 | C5 | 115.7° | 115.7° |
CL | IR | N3 | C7 | 160.5° | 160.5° |
CL | IR | N3 | C9 | 169.1° | 169.1° |
CL | IR | C1 | C11 | 105.5° | 105.5° |
CL | IR | C3 | C1 | 176.3° | 176.3° |
CL | IR | C9 | C1 | 161.4° | 161.4° |
CL | IR | C1 | C5 | 50.0° | 50.0° |
CL | IR | C1 | C7 | 93.7° | 93.7° |
CL | IR | C3 | C4 | 56.6° | 56.6° |
CL | IR | C5 | C3 | 131.1° | 131.1° |
CL | IR | C3 | C7 | 103.2° | 103.2° |
CL | IR | C3 | C9 | 147.3° | 147.3° |
CL | IR | C5 | C6 | 12.1° | 12.1° |
CL | IR | C7 | C5 | 87.1° | 87.1° |
CL | IR | C5 | C9 | 146.6° | 146.6° |
CL | IR | C7 | C8 | 34.6° | 34.6° |
CL | IR | C9 | C7 | 47.6° | 47.6° |
CL | IR | C9 | C10 | 76.1° | 76.1° |
C22 | C21 | N3 | H211 | 119.0° | 119.0° |
C22 | C21 | N3 | H212 | 119.0° | 119.0° |
C21 | C22 | C23 | N21 | 180.0° | 180.0° |
C21 | C22 | C23 | C26 | 179.3° | 179.3° |
C21 | C22 | N21 | C24 | 178.4° | 178.4° |
C21 | C22 | N21 | IR | 1.9° | 1.9° |
C22 | C21 | N3 | S2 | 115.3° | 115.3° |
C22 | C21 | N3 | IR | 14.9° | 14.9° |
C22 | C21 | H211 | H212 | 122.9° | 122.9° |
C21 | C22 | C23 | H23 | 0.7° | 0.7° |
N3 | C21 | C22 | C23 | 172.2° | 172.2° |
N3 | C21 | C22 | N21 | 7.8° | 7.8° |
C21 | N3 | IR | N21 | 13.1° | 13.1° |
C21 | N3 | S2 | IR | 137.6° | 137.6° |
C21 | N3 | S2 | O3 | 174.4° | 174.4° |
C21 | N3 | S2 | O4 | 69.8° | 69.8° |
C21 | N3 | S2 | C13 | 49.2° | 49.2° |
C21 | N3 | IR | C1 | 84.4° | 84.4° |
C21 | N3 | IR | C3 | 122.8° | 122.8° |
C21 | N3 | IR | C5 | 134.9° | 134.9° |
C21 | N3 | IR | C7 | 90.2° | 90.2° |
C21 | N3 | IR | C9 | 59.7° | 59.7° |
N3 | C21 | H211 | H212 | 123.0° | 122.9° |
C22 | C23 | C26 | H23 | 180.0° | 180.0° |
C23 | C22 | N21 | C24 | 1.6° | 1.6° |
C23 | C22 | N21 | IR | 178.1° | 178.1° |
C22 | C23 | C26 | C25 | 1.8° | 1.8° |
C22 | C23 | C26 | C27 | 179.5° | 179.5° |
C23 | C22 | C21 | H211 | 53.2° | 53.2° |
C23 | C22 | C21 | H212 | 68.8° | 68.9° |
N21 | C22 | C23 | C26 | 0.7° | 0.7° |
C22 | N21 | C24 | IR | 179.7° | 179.7° |
C22 | N21 | C24 | C25 | 2.8° | 2.8° |
C22 | N21 | IR | N3 | 7.4° | 7.4° |
C22 | N21 | IR | C1 | 70.4° | 70.4° |
C22 | N21 | IR | C3 | 58.7° | 58.7° |
C22 | N21 | IR | C5 | 113.0° | 113.0° |
C22 | N21 | IR | C7 | 135.5° | 135.5° |
C22 | N21 | IR | C9 | 108.9° | 108.9° |
N21 | C22 | C21 | H211 | 126.8° | 126.8° |
N21 | C22 | C21 | H212 | 111.1° | 111.1° |
N21 | C22 | C23 | H23 | 179.3° | 179.3° |
C22 | N21 | C24 | H24 | 177.2° | 177.2° |
C23 | C26 | C25 | C24 | 0.7° | 0.7° |
C23 | C26 | C25 | C27 | 177.6° | 177.6° |
C23 | C26 | C27 | C28 | 171.2° | 171.2° |
C23 | C26 | C27 | C30 | 10.7° | 10.7° |
C23 | C26 | C25 | H25 | 179.3° | 179.3° |
N21 | C24 | C25 | H24 | 180.0° | 180.0° |
N21 | C24 | C25 | C26 | 1.6° | 1.6° |
C24 | N21 | IR | N3 | 173.0° | 173.0° |
C24 | N21 | IR | C1 | 109.2° | 109.2° |
C24 | N21 | IR | C3 | 121.0° | 121.0° |
C24 | N21 | IR | C5 | 66.7° | 66.7° |
C24 | N21 | IR | C7 | 44.2° | 44.2° |
C24 | N21 | IR | C9 | 70.8° | 70.8° |
N21 | C24 | C25 | H25 | 178.4° | 178.4° |
IR | N21 | C24 | C25 | 176.8° | 176.8° |
N21 | IR | N3 | S2 | 118.5° | 118.5° |
N21 | IR | N3 | C1 | 97.5° | 97.5° |
N21 | IR | N3 | C3 | 136.0° | 136.0° |
N21 | IR | N3 | C5 | 148.1° | 148.1° |
N21 | IR | N3 | C7 | 103.4° | 103.4° |
N21 | IR | N3 | C9 | 72.9° | 72.9° |
N21 | IR | C1 | C11 | 47.8° | 47.8° |
N21 | IR | C3 | C1 | 19.0° | 19.0° |
N21 | IR | C9 | C1 | 106.0° | 106.0° |
N21 | IR | C1 | C5 | 156.7° | 156.7° |
N21 | IR | C1 | C7 | 112.9° | 112.9° |
N21 | IR | C3 | C4 | 100.7° | 100.7° |
N21 | IR | C5 | C3 | 86.8° | 86.8° |
N21 | IR | C3 | C7 | 99.5° | 99.5° |
N21 | IR | C3 | C9 | 55.4° | 55.4° |
N21 | IR | C5 | C6 | 154.3° | 154.3° |
N21 | IR | C7 | C5 | 161.6° | 161.6° |
N21 | IR | C5 | C9 | 4.4° | 4.4° |
N21 | IR | C7 | C8 | 76.7° | 76.7° |
N21 | IR | C9 | C7 | 140.2° | 140.2° |
N21 | IR | C9 | C10 | 16.5° | 16.5° |
IR | N21 | C24 | H24 | 3.2° | 3.1° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 178.2° | 178.2° |
C25 | C26 | C27 | C28 | 6.5° | 6.5° |
C25 | C26 | C27 | C30 | 171.6° | 171.6° |
C25 | C26 | C23 | H23 | 178.2° | 178.2° |
C26 | C25 | C24 | H24 | 178.4° | 178.4° |
C26 | C27 | C28 | C30 | 178.2° | 178.2° |
C26 | C27 | C28 | C29 | 179.7° | 179.7° |
C26 | C27 | C30 | C31 | 180.0° | 180.0° |
C27 | C26 | C23 | H23 | 0.5° | 0.5° |
C27 | C26 | C25 | H25 | 1.8° | 1.8° |
C26 | C27 | C28 | H28 | 0.3° | 0.3° |
C26 | C27 | C30 | H30 | 0.0° | 0.0° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C27 | C28 | C29 | C32 | 1.4° | 1.4° |
C28 | C27 | C30 | C31 | 1.8° | 1.8° |
C28 | C27 | C30 | H30 | 178.2° | 178.2° |
C27 | C28 | C29 | H29 | 178.6° | 178.6° |
C30 | C27 | C28 | C29 | 2.1° | 2.1° |
C27 | C30 | C31 | H30 | 180.0° | 180.0° |
C27 | C30 | C31 | C32 | 1.0° | 1.0° |
C30 | C27 | C28 | H28 | 177.9° | 177.9° |
C27 | C30 | C31 | H31 | 179.0° | 179.0° |
C28 | C29 | C32 | H29 | 180.0° | 180.0° |
C28 | C29 | C32 | C31 | 0.4° | 0.4° |
C28 | C29 | C32 | S1 | 178.0° | 178.0° |
C29 | C32 | C31 | C30 | 0.3° | 0.3° |
C29 | C32 | C31 | S1 | 178.3° | 178.3° |
C29 | C32 | S1 | O1 | 60.0° | 60.0° |
C29 | C32 | S1 | O2 | 179.5° | 179.5° |
C29 | C32 | S1 | N2 | 59.1° | 59.1° |
C32 | C29 | C28 | H28 | 178.6° | 178.6° |
C29 | C32 | C31 | H31 | 179.7° | 179.7° |
C30 | C31 | C32 | H31 | 180.0° | 180.0° |
C30 | C31 | C32 | S1 | 178.1° | 178.1° |
C31 | C32 | S1 | O1 | 118.3° | 118.3° |
C31 | C32 | S1 | O2 | 2.2° | 2.2° |
C31 | C32 | S1 | N2 | 122.6° | 122.6° |
C32 | C31 | C30 | H30 | 179.0° | 179.0° |
C31 | C32 | C29 | H29 | 179.6° | 179.6° |
C32 | S1 | O1 | O2 | 114.4° | 114.4° |
C32 | S1 | O1 | N2 | 119.9° | 119.9° |
C32 | S1 | O2 | N2 | 120.0° | 120.0° |
S1 | C32 | C29 | H29 | 2.0° | 2.0° |
S1 | C32 | C31 | H31 | 1.9° | 1.9° |
C32 | S1 | N2 | H21N | 180.0° | 180.0° |
C32 | S1 | N2 | H22N | 60.0° | 60.0° |
O1 | S1 | O2 | N2 | 124.8° | 124.8° |
O1 | S1 | N2 | H21N | 63.2° | 63.2° |
O1 | S1 | N2 | H22N | 176.8° | 176.8° |
O2 | S1 | N2 | H21N | 63.8° | 63.8° |
O2 | S1 | N2 | H22N | 56.2° | 56.2° |
S1 | N2 | H21N | H22N | 120.0° | 120.0° |
N3 | S2 | O3 | O4 | 114.2° | 114.2° |
N3 | S2 | O3 | C13 | 121.2° | 121.2° |
N3 | S2 | O4 | C13 | 119.4° | 119.4° |
N3 | S2 | C13 | C14 | 72.1° | 72.1° |
N3 | S2 | C13 | C18 | 107.6° | 107.6° |
S2 | N3 | IR | C1 | 144.0° | 144.0° |
S2 | N3 | IR | C3 | 105.5° | 105.5° |
S2 | N3 | IR | C5 | 93.4° | 93.4° |
S2 | N3 | IR | C7 | 138.1° | 138.1° |
S2 | N3 | IR | C9 | 168.6° | 168.6° |
S2 | N3 | C21 | H211 | 3.7° | 3.7° |
S2 | N3 | C21 | H212 | 125.7° | 125.7° |
IR | N3 | S2 | O3 | 48.0° | 48.0° |
IR | N3 | S2 | O4 | 67.8° | 67.8° |
IR | N3 | S2 | C13 | 173.2° | 173.2° |
N3 | IR | C1 | C11 | 23.0° | 23.0° |
N3 | IR | C3 | C1 | 79.7° | 79.7° |
N3 | IR | C9 | C1 | 39.5° | 39.5° |
N3 | IR | C1 | C5 | 132.5° | 132.5° |
N3 | IR | C1 | C7 | 176.3° | 176.3° |
N3 | IR | C3 | C4 | 40.0° | 40.0° |
N3 | IR | C5 | C3 | 19.8° | 19.8° |
N3 | IR | C3 | C7 | 160.2° | 160.2° |
N3 | IR | C3 | C9 | 116.1° | 116.1° |
N3 | IR | C5 | C6 | 99.1° | 99.1° |
N3 | IR | C7 | C5 | 71.6° | 71.6° |
N3 | IR | C5 | C9 | 102.2° | 102.2° |
N3 | IR | C7 | C8 | 166.7° | 166.7° |
N3 | IR | C9 | C7 | 153.2° | 153.2° |
N3 | IR | C9 | C10 | 83.1° | 83.1° |
IR | N3 | C21 | H211 | 133.8° | 133.8° |
IR | N3 | C21 | H212 | 104.1° | 104.1° |
O3 | S2 | O4 | C13 | 128.4° | 128.4° |
O3 | S2 | C13 | C14 | 45.9° | 45.9° |
O3 | S2 | C13 | C18 | 134.5° | 134.5° |
O4 | S2 | C13 | C14 | 170.4° | 170.4° |
O4 | S2 | C13 | C18 | 10.0° | 10.0° |
S2 | C13 | C14 | C18 | 179.6° | 179.6° |
S2 | C13 | C14 | C15 | 179.6° | 179.6° |
S2 | C13 | C18 | C17 | 179.6° | 179.6° |
S2 | C13 | C14 | H14 | 0.4° | 0.4° |
S2 | C13 | C18 | H18 | 0.4° | 0.4° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.3° | 0.3° |
C14 | C13 | C18 | C17 | 0.0° | 0.0° |
C14 | C13 | C18 | H18 | 180.0° | 180.0° |
C13 | C14 | C15 | H15 | 179.7° | 179.7° |
C18 | C13 | C14 | C15 | 0.0° | 0.0° |
C13 | C18 | C17 | C16 | 0.3° | 0.3° |
C13 | C18 | C17 | H18 | 180.0° | 180.0° |
C18 | C13 | C14 | H14 | 180.0° | 180.0° |
C13 | C18 | C17 | H17 | 179.7° | 179.7° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.6° |
C14 | C15 | C16 | H16 | 179.4° | 179.4° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.6° | 0.6° |
C16 | C15 | C14 | H14 | 179.7° | 179.7° |
C15 | C16 | C17 | H17 | 179.4° | 179.4° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | H18 | 179.7° | 179.7° |
C17 | C16 | C15 | H15 | 179.4° | 179.4° |
C18 | C17 | C16 | H16 | 179.4° | 179.4° |
C11 | C1 | C3 | C9 | 179.5° | 179.5° |
C11 | C1 | C3 | IR | 120.4° | 120.4° |
C11 | C1 | C9 | IR | 118.1° | 118.1° |
C11 | C1 | C3 | C4 | 0.1° | 0.1° |
C11 | C1 | C3 | C5 | 179.5° | 179.5° |
C11 | C1 | IR | C5 | 155.5° | 155.5° |
C11 | C1 | C9 | C7 | 179.5° | 179.5° |
C11 | C1 | IR | C7 | 160.7° | 160.7° |
C11 | C1 | C9 | C10 | 0.5° | 0.5° |
C1 | C11 | H11C | H12C | 120.0° | 120.0° |
C1 | C11 | H11C | H13C | 120.0° | 120.0° |
C1 | C11 | H12C | H13C | 120.0° | 120.0° |
C3 | C1 | C9 | IR | 62.5° | 62.5° |
C1 | C3 | C4 | C5 | 179.2° | 179.2° |
C1 | C3 | C4 | IR | 87.8° | 87.8° |
C1 | C3 | C5 | IR | 58.2° | 58.2° |
C1 | C3 | C5 | C6 | 179.8° | 179.8° |
C1 | C3 | C5 | C7 | 0.0° | 0.0° |
C3 | C1 | C9 | C7 | 0.1° | 0.1° |
C1 | C3 | IR | C7 | 80.4° | 80.4° |
C3 | C1 | C9 | C10 | 179.9° | 179.9° |
C3 | C1 | C11 | H11C | 180.0° | 180.0° |
C3 | C1 | C11 | H12C | 60.0° | 60.0° |
C3 | C1 | C11 | H13C | 60.0° | 60.0° |
C1 | C3 | C4 | H41C | 180.0° | 180.0° |
C1 | C3 | C4 | H42C | 60.0° | 60.0° |
C1 | C3 | C4 | H43C | 60.0° | 60.0° |
C9 | C1 | C3 | C4 | 179.3° | 179.3° |
C9 | C1 | C3 | C5 | 0.0° | 0.0° |
C1 | C9 | C7 | C5 | 0.1° | 0.1° |
C1 | C9 | IR | C5 | 76.3° | 76.3° |
C1 | C9 | C7 | C8 | 179.8° | 179.8° |
C1 | C9 | C7 | C10 | 180.0° | 180.0° |
C1 | C9 | C7 | IR | 62.0° | 62.0° |
C1 | C9 | C10 | IR | 89.3° | 89.3° |
C9 | C1 | C11 | H11C | 0.6° | 0.6° |
C9 | C1 | C11 | H12C | 119.4° | 119.4° |
C9 | C1 | C11 | H13C | 120.6° | 120.6° |
C1 | C9 | C10 | H101 | 180.0° | 180.0° |
C1 | C9 | C10 | H102 | 60.0° | 60.0° |
C1 | C9 | C10 | H103 | 60.0° | 60.0° |
C1 | IR | C5 | C6 | 157.0° | 157.0° |
C1 | IR | C7 | C5 | 77.9° | 77.9° |
C1 | IR | C7 | C8 | 160.4° | 160.4° |
IR | C1 | C11 | H11C | 88.2° | 88.2° |
IR | C1 | C11 | H12C | 151.8° | 151.8° |
IR | C1 | C11 | H13C | 31.8° | 31.8° |
C4 | C3 | C5 | IR | 122.5° | 122.5° |
C4 | C3 | C5 | C6 | 0.5° | 0.5° |
C4 | C3 | C5 | C7 | 179.4° | 179.4° |
C4 | C3 | IR | C7 | 159.9° | 159.9° |
C4 | C3 | IR | C9 | 156.1° | 156.1° |
C3 | C4 | H41C | H42C | 120.0° | 120.0° |
C3 | C4 | H41C | H43C | 120.0° | 120.0° |
C3 | C4 | H42C | H43C | 120.0° | 120.0° |
C3 | C5 | C6 | C7 | 179.8° | 179.8° |
C3 | C5 | C6 | IR | 91.5° | 91.5° |
C3 | C5 | C7 | IR | 60.3° | 60.3° |
C3 | C5 | C7 | C8 | 179.8° | 179.8° |
C3 | C5 | C7 | C9 | 0.1° | 0.1° |
C3 | C5 | IR | C9 | 82.4° | 82.4° |
C5 | C3 | C4 | H41C | 0.8° | 0.8° |
C5 | C3 | C4 | H42C | 120.8° | 120.8° |
C5 | C3 | C4 | H43C | 119.2° | 119.2° |
C3 | C5 | C6 | H61C | 180.0° | 180.0° |
C3 | C5 | C6 | H62C | 60.0° | 60.0° |
C3 | C5 | C6 | H63C | 60.0° | 60.0° |
C3 | IR | C7 | C8 | 157.2° | 157.2° |
C3 | IR | C9 | C7 | 78.9° | 78.9° |
C3 | IR | C9 | C10 | 157.4° | 157.4° |
IR | C3 | C4 | H41C | 92.2° | 92.2° |
IR | C3 | C4 | H42C | 27.8° | 27.8° |
IR | C3 | C4 | H43C | 147.8° | 147.8° |
C6 | C5 | C7 | IR | 119.9° | 119.9° |
C6 | C5 | C7 | C8 | 0.4° | 0.4° |
C6 | C5 | C7 | C9 | 179.7° | 179.7° |
C6 | C5 | IR | C9 | 158.7° | 158.7° |
C5 | C6 | H61C | H62C | 120.0° | 120.0° |
C5 | C6 | H61C | H63C | 120.0° | 120.0° |
C5 | C6 | H62C | H63C | 120.0° | 120.0° |
C5 | C7 | C8 | C9 | 179.9° | 179.9° |
C5 | C7 | C8 | IR | 91.9° | 91.9° |
C5 | C7 | C9 | IR | 62.0° | 62.0° |
C5 | C7 | C9 | C10 | 179.9° | 179.9° |
C7 | C5 | C6 | H61C | 0.2° | 0.2° |
C7 | C5 | C6 | H62C | 120.2° | 120.2° |
C7 | C5 | C6 | H63C | 119.8° | 119.8° |
C5 | C7 | C8 | H81C | 180.0° | 180.0° |
C5 | C7 | C8 | H82C | 60.0° | 60.0° |
C5 | C7 | C8 | H83C | 60.0° | 60.0° |
C5 | IR | C9 | C10 | 161.2° | 161.2° |
IR | C5 | C6 | H61C | 88.5° | 88.5° |
IR | C5 | C6 | H62C | 31.5° | 31.5° |
IR | C5 | C6 | H63C | 151.5° | 151.5° |
C8 | C7 | C9 | IR | 117.8° | 117.8° |
C8 | C7 | C9 | C10 | 0.2° | 0.2° |
C7 | C8 | H81C | H82C | 120.0° | 120.0° |
C7 | C8 | H81C | H83C | 120.0° | 120.0° |
C7 | C8 | H82C | H83C | 120.0° | 120.0° |
C7 | C9 | C10 | IR | 90.7° | 90.7° |
C9 | C7 | C8 | H81C | 0.1° | 0.1° |
C9 | C7 | C8 | H82C | 119.9° | 119.9° |
C9 | C7 | C8 | H83C | 120.2° | 120.2° |
C7 | C9 | C10 | H101 | 0.0° | 0.0° |
C7 | C9 | C10 | H102 | 120.0° | 120.0° |
C7 | C9 | C10 | H103 | 120.0° | 120.0° |
IR | C7 | C8 | H81C | 88.1° | 88.1° |
IR | C7 | C8 | H82C | 31.9° | 31.9° |
IR | C7 | C8 | H83C | 151.8° | 151.8° |
C9 | C10 | H101 | H102 | 120.0° | 120.0° |
C9 | C10 | H101 | H103 | 120.0° | 120.0° |
C9 | C10 | H102 | H103 | 120.0° | 120.0° |
IR | C9 | C10 | H101 | 90.7° | 90.7° |
IR | C9 | C10 | H102 | 149.3° | 149.3° |
IR | C9 | C10 | H103 | 29.3° | 29.3° |
H24 | C24 | C25 | H25 | 1.6° | 1.6° |
H28 | C28 | C29 | H29 | 1.4° | 1.4° |
H30 | C30 | C31 | H31 | 1.0° | 1.0° |
H14 | C14 | C15 | H15 | 0.3° | 0.3° |
H18 | C18 | C17 | H17 | 0.3° | 0.3° |
H15 | C15 | C16 | H16 | 0.6° | 0.6° |
H16 | C16 | C17 | H17 | 0.6° | 0.6° |
H11C | C11 | H12C | H13C | 120.0° | 120.0° |
H41C | C4 | H42C | H43C | 120.0° | 120.0° |
H61C | C6 | H62C | H63C | 120.0° | 120.0° |
H81C | C8 | H82C | H83C | 120.0° | 120.0° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |