L6L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S01 | C02 | sing | 1.81Å | 1.79Å | |
O22 | C04 | doub | 1.21Å | 1.21Å | |
C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C03 | sing | 1.53Å | 1.53Å | |
C20 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.51Å | 1.51Å | |
C04 | N05 | sing | 1.35Å | 1.43Å | |
C07 | C06 | sing | 1.53Å | 1.50Å | |
C07 | C08 | sing | 1.53Å | 1.49Å | |
F17 | C14 | sing | 1.40Å | 1.36Å | |
C06 | N05 | sing | 1.47Å | 1.49Å | |
C11 | C08 | sing | 1.51Å | 1.56Å | |
C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.51Å | 1.51Å | |
N05 | C10 | sing | 1.47Å | 1.51Å | |
C08 | C09 | sing | 1.53Å | 1.46Å | |
C08 | O21 | sing | 1.43Å | 1.44Å | |
C14 | F15 | sing | 1.40Å | 1.35Å | |
C14 | F16 | sing | 1.40Å | 1.37Å | |
C09 | C10 | sing | 1.53Å | 1.52Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C07 | H072 | sing | 1.09Å | 1.10Å | |
C09 | H092 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
O21 | H211 | sing | 0.97Å | 0.95Å | |
S01 | S1 | sing | 2.05Å | 32.42Å | |
S1 | C2 | sing | 1.81Å | 0.00Å | |
C2 | C3 | sing | 1.53Å | 0.00Å | |
C3 | N1 | sing | 1.47Å | 0.00Å | |
C2 | H1 | sing | 1.09Å | 0.00Å | |
C2 | H2 | sing | 1.09Å | 0.00Å | |
C3 | H3 | sing | 1.09Å | 0.00Å | |
C3 | H4 | sing | 1.09Å | 0.00Å | |
N1 | C1 | sing | 1.47Å | 0.00Å | |
N1 | C5 | sing | 1.47Å | 0.00Å | |
C1 | H5 | sing | 1.09Å | 0.00Å | |
C1 | H6 | sing | 1.09Å | 0.00Å | |
C1 | H7 | sing | 1.09Å | 0.00Å | |
C5 | H8 | sing | 1.09Å | 0.00Å | |
C5 | H9 | sing | 1.09Å | 0.00Å | |
C5 | H10 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S01 | C02 | C03 | 112.1° | 109.5° |
S01 | C02 | H022 | 108.8° | 109.4° |
S01 | C02 | H021 | 108.8° | 109.4° |
C02 | S01 | S1 | 75.4° | 103.0° |
O22 | C04 | C03 | 121.1° | 120.0° |
O22 | C04 | N05 | 123.7° | 120.0° |
C20 | C19 | C18 | 118.3° | 120.0° |
C19 | C20 | C11 | 120.0° | 120.0° |
C19 | C20 | H201 | 120.0° | 120.0° |
C20 | C19 | H191 | 120.8° | 120.0° |
C19 | C18 | C13 | 121.1° | 120.0° |
C18 | C19 | H191 | 120.8° | 120.1° |
C19 | C18 | H181 | 119.5° | 120.0° |
C02 | C03 | C04 | 111.7° | 109.4° |
C03 | C02 | H022 | 108.8° | 109.5° |
C03 | C02 | H021 | 108.8° | 109.5° |
C02 | C03 | H032 | 108.9° | 109.5° |
C02 | C03 | H031 | 108.9° | 109.4° |
C20 | C11 | C08 | 112.4° | 120.0° |
C20 | C11 | C12 | 122.6° | 120.0° |
C11 | C20 | H201 | 120.0° | 120.0° |
C18 | C13 | C12 | 121.6° | 120.0° |
C18 | C13 | C14 | 116.4° | 120.0° |
C13 | C18 | H181 | 119.5° | 120.0° |
C03 | C04 | N05 | 115.2° | 120.0° |
C04 | C03 | H032 | 108.9° | 109.5° |
C04 | C03 | H031 | 108.9° | 109.5° |
C04 | N05 | C06 | 121.4° | 120.6° |
C04 | N05 | C10 | 124.9° | 120.6° |
C06 | C07 | C08 | 113.0° | 109.3° |
C07 | C06 | N05 | 112.9° | 108.8° |
C07 | C06 | H062 | 108.6° | 109.6° |
C07 | C06 | H061 | 108.6° | 109.7° |
C06 | C07 | H071 | 108.6° | 109.4° |
C06 | C07 | H072 | 108.6° | 109.5° |
C07 | C08 | C11 | 111.1° | 109.4° |
C07 | C08 | C09 | 128.4° | 109.5° |
C07 | C08 | O21 | 87.8° | 109.4° |
C08 | C07 | H071 | 108.6° | 109.6° |
C08 | C07 | H072 | 108.6° | 109.5° |
F17 | C14 | C13 | 108.7° | 109.5° |
F17 | C14 | F15 | 107.9° | 109.4° |
F17 | C14 | F16 | 108.0° | 109.4° |
C06 | N05 | C10 | 113.7° | 118.8° |
N05 | C06 | H062 | 108.6° | 109.6° |
N05 | C06 | H061 | 108.6° | 109.6° |
C08 | C11 | C12 | 124.9° | 120.0° |
C11 | C08 | C09 | 120.5° | 109.5° |
C11 | C08 | O21 | 95.5° | 109.5° |
C11 | C12 | C13 | 116.4° | 120.0° |
C11 | C12 | H121 | 121.8° | 120.0° |
C12 | C13 | C14 | 122.1° | 120.0° |
C13 | C12 | H121 | 121.8° | 120.0° |
C13 | C14 | F15 | 105.6° | 109.5° |
C13 | C14 | F16 | 112.7° | 109.5° |
N05 | C10 | C09 | 113.3° | 108.9° |
N05 | C10 | H101 | 108.5° | 109.6° |
N05 | C10 | H102 | 108.5° | 109.6° |
C09 | C08 | O21 | 86.8° | 109.5° |
C08 | C09 | C10 | 112.6° | 109.4° |
C08 | C09 | H092 | 108.7° | 109.5° |
C08 | C09 | H091 | 108.7° | 109.5° |
C08 | O21 | H211 | 109.5° | 114.0° |
F15 | C14 | F16 | 113.8° | 109.5° |
C09 | C10 | H101 | 108.5° | 109.6° |
C09 | C10 | H102 | 108.5° | 109.6° |
C10 | C09 | H092 | 108.7° | 109.5° |
C10 | C09 | H091 | 108.7° | 109.5° |
H101 | C10 | H102 | 109.4° | 109.6° |
H022 | C02 | H021 | 109.5° | 109.5° |
H032 | C03 | H031 | 109.5° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.6° |
H071 | C07 | H072 | 109.5° | 109.6° |
H092 | C09 | H091 | 109.5° | 109.5° |
S01 | S1 | C2 | 90.0° | 103.0° |
S1 | C2 | C3 | 90.0° | 109.5° |
S1 | C2 | H1 | 90.0° | 109.5° |
S1 | C2 | H2 | 90.0° | 109.5° |
C2 | C3 | N1 | 90.0° | 109.5° |
C3 | C2 | H1 | 90.0° | 109.5° |
C3 | C2 | H2 | 90.0° | 109.5° |
C2 | C3 | H3 | 90.0° | 109.5° |
C2 | C3 | H4 | 90.0° | 109.5° |
N1 | C3 | H3 | 90.0° | 109.5° |
N1 | C3 | H4 | 90.0° | 109.5° |
C3 | N1 | C1 | 90.0° | 111.0° |
C3 | N1 | C5 | 90.0° | 111.0° |
H1 | C2 | H2 | 90.0° | 109.5° |
H3 | C3 | H4 | 90.0° | 109.4° |
C1 | N1 | C5 | 90.0° | 111.0° |
N1 | C1 | H5 | 90.0° | 109.5° |
N1 | C1 | H6 | 90.0° | 109.5° |
N1 | C1 | H7 | 90.0° | 109.5° |
N1 | C5 | H8 | 90.0° | 109.5° |
N1 | C5 | H9 | 90.0° | 109.5° |
N1 | C5 | H10 | 90.0° | 109.4° |
H5 | C1 | H6 | 90.0° | 109.5° |
H5 | C1 | H7 | 90.0° | 109.5° |
H6 | C1 | H7 | 90.0° | 109.4° |
H8 | C5 | H9 | 90.0° | 109.5° |
H8 | C5 | H10 | 90.0° | 109.5° |
H9 | C5 | H10 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S01 | C02 | C03 | H022 | 120.4° | 120.0° |
S01 | C02 | C03 | H021 | 120.4° | 120.0° |
S01 | C02 | C03 | C04 | 55.5° | 180.0° |
S01 | C02 | H022 | H021 | 118.8° | 120.0° |
S01 | C02 | C03 | H032 | 175.8° | 60.0° |
S01 | C02 | C03 | H031 | 64.9° | 60.0° |
C02 | S01 | S1 | C2 | 90.0° | 85.0° |
O22 | C04 | C03 | C02 | 1.7° | 0.0° |
O22 | C04 | C03 | N05 | 179.4° | 180.0° |
O22 | C04 | N05 | C06 | 1.7° | 0.0° |
O22 | C04 | N05 | C10 | 179.7° | 180.0° |
O22 | C04 | C03 | H032 | 118.7° | 120.0° |
O22 | C04 | C03 | H031 | 122.0° | 120.0° |
C20 | C19 | C18 | H191 | 180.0° | 179.8° |
C19 | C20 | C11 | H201 | 180.0° | 180.0° |
C20 | C19 | C18 | C13 | 0.9° | 0.6° |
C19 | C20 | C11 | C08 | 178.1° | 179.9° |
C19 | C20 | C11 | C12 | 1.2° | 0.0° |
C20 | C19 | C18 | H181 | 179.1° | 180.0° |
C18 | C19 | C20 | C11 | 0.2° | 0.3° |
C19 | C18 | C13 | H181 | 180.0° | 179.5° |
C19 | C18 | C13 | C12 | 1.1° | 0.6° |
C19 | C18 | C13 | C14 | 179.3° | 179.7° |
C18 | C19 | C20 | H201 | 179.7° | 179.8° |
C02 | C03 | C04 | H032 | 120.3° | 120.0° |
C02 | C03 | C04 | H031 | 120.3° | 119.9° |
C02 | C03 | C04 | N05 | 177.8° | 180.0° |
C03 | C02 | H022 | H021 | 118.8° | 120.1° |
C02 | C03 | H032 | H031 | 119.0° | 120.0° |
C03 | C02 | S01 | S1 | 94.0° | 70.0° |
C20 | C11 | C08 | C07 | 93.8° | 30.1° |
C20 | C11 | C08 | C12 | 176.7° | 179.9° |
C20 | C11 | C12 | C13 | 1.0° | 0.0° |
C20 | C11 | C08 | C09 | 86.8° | 89.9° |
C20 | C11 | C08 | O21 | 176.3° | 150.0° |
C20 | C11 | C12 | H121 | 179.0° | 180.0° |
C11 | C20 | C19 | H191 | 179.8° | 180.0° |
C18 | C13 | C14 | F17 | 71.8° | 149.7° |
C18 | C13 | C12 | C11 | 0.2° | 0.3° |
C18 | C13 | C12 | C14 | 179.6° | 179.8° |
C18 | C13 | C14 | F15 | 43.8° | 90.3° |
C18 | C13 | C14 | F16 | 168.5° | 29.8° |
C18 | C13 | C12 | H121 | 179.8° | 179.7° |
C13 | C18 | C19 | H191 | 179.1° | 179.7° |
C03 | C04 | N05 | C06 | 178.9° | 180.0° |
C03 | C04 | N05 | C10 | 0.3° | 0.0° |
C04 | C03 | C02 | H022 | 64.9° | 60.1° |
C04 | C03 | C02 | H021 | 175.9° | 60.0° |
C04 | C03 | H032 | H031 | 119.0° | 120.0° |
C04 | N05 | C06 | C07 | 124.2° | 126.5° |
C04 | N05 | C06 | C10 | 178.7° | 180.0° |
C04 | N05 | C10 | C09 | 126.5° | 126.5° |
C04 | N05 | C10 | H101 | 113.0° | 6.6° |
C04 | N05 | C10 | H102 | 5.9° | 113.7° |
N05 | C04 | C03 | H032 | 61.9° | 60.0° |
N05 | C04 | C03 | H031 | 57.4° | 60.1° |
C04 | N05 | C06 | H062 | 115.3° | 113.8° |
C04 | N05 | C06 | H061 | 3.7° | 6.5° |
C06 | C07 | C08 | H071 | 120.5° | 119.9° |
C06 | C07 | C08 | H072 | 120.5° | 119.9° |
C07 | C06 | N05 | H062 | 120.5° | 119.7° |
C07 | C06 | N05 | H061 | 120.5° | 120.0° |
C06 | C07 | C08 | C11 | 173.6° | 178.6° |
C07 | C06 | N05 | C10 | 57.1° | 53.6° |
C06 | C07 | C08 | C09 | 7.1° | 61.4° |
C06 | C07 | C08 | O21 | 91.3° | 58.7° |
C07 | C06 | H062 | H061 | 118.4° | 120.5° |
C06 | C07 | H071 | H072 | 118.4° | 120.0° |
C08 | C07 | C06 | N05 | 25.7° | 54.6° |
C07 | C08 | C11 | C09 | 179.4° | 120.0° |
C07 | C08 | C11 | O21 | 89.8° | 119.9° |
C07 | C08 | C11 | C12 | 82.9° | 150.0° |
C07 | C08 | C09 | O21 | 84.7° | 120.0° |
C07 | C08 | C09 | C10 | 9.0° | 61.3° |
C08 | C07 | C06 | H062 | 94.8° | 65.1° |
C08 | C07 | C06 | H061 | 146.2° | 174.5° |
C08 | C07 | H071 | H072 | 118.4° | 120.2° |
C07 | C08 | C09 | H092 | 129.5° | 178.7° |
C07 | C08 | C09 | H091 | 111.4° | 58.7° |
C07 | C08 | O21 | H211 | 180.0° | 180.0° |
F17 | C14 | C13 | C12 | 108.6° | 30.0° |
F17 | C14 | C13 | F15 | 115.6° | 120.0° |
F17 | C14 | C13 | F16 | 119.7° | 120.0° |
F17 | C14 | F15 | F16 | 119.8° | 119.9° |
C06 | N05 | C10 | C09 | 54.9° | 53.5° |
C06 | N05 | C10 | H101 | 65.7° | 173.4° |
C06 | N05 | C10 | H102 | 175.5° | 66.3° |
N05 | C06 | H062 | H061 | 118.4° | 120.3° |
N05 | C06 | C07 | H071 | 94.8° | 65.4° |
N05 | C06 | C07 | H072 | 146.2° | 174.6° |
C08 | C11 | C12 | C13 | 177.4° | 179.9° |
C11 | C08 | C09 | O21 | 94.6° | 120.1° |
C11 | C08 | C09 | C10 | 171.7° | 178.7° |
C08 | C11 | C12 | H121 | 2.6° | 0.0° |
C08 | C11 | C20 | H201 | 1.9° | 0.0° |
C11 | C08 | C07 | H071 | 53.1° | 61.5° |
C11 | C08 | C07 | H072 | 65.9° | 58.7° |
C11 | C08 | C09 | H092 | 51.2° | 58.8° |
C11 | C08 | C09 | H091 | 67.8° | 61.3° |
C11 | C08 | O21 | H211 | 69.0° | 60.1° |
C11 | C12 | C13 | H121 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 179.8° | 180.0° |
C12 | C11 | C08 | C09 | 96.5° | 90.0° |
C12 | C11 | C08 | O21 | 6.9° | 30.1° |
C12 | C11 | C20 | H201 | 178.8° | 179.9° |
C12 | C13 | C14 | F15 | 135.8° | 90.0° |
C12 | C13 | C14 | F16 | 11.1° | 150.0° |
C12 | C13 | C18 | H181 | 178.9° | 180.0° |
C13 | C14 | F15 | F16 | 124.0° | 120.0° |
C14 | C13 | C12 | H121 | 0.2° | 0.0° |
C14 | C13 | C18 | H181 | 0.7° | 0.2° |
N05 | C10 | C09 | C08 | 21.3° | 54.6° |
N05 | C10 | C09 | H101 | 120.6° | 119.9° |
N05 | C10 | C09 | H102 | 120.6° | 119.8° |
N05 | C10 | H101 | H102 | 118.3° | 120.3° |
C10 | N05 | C06 | H062 | 63.4° | 66.2° |
C10 | N05 | C06 | H061 | 177.6° | 173.6° |
N05 | C10 | C09 | H092 | 99.2° | 174.5° |
N05 | C10 | C09 | H091 | 141.8° | 65.4° |
C08 | C09 | C10 | H092 | 120.5° | 120.0° |
C08 | C09 | C10 | H091 | 120.4° | 120.0° |
C08 | C09 | C10 | H101 | 99.3° | 174.5° |
C08 | C09 | C10 | H102 | 141.9° | 65.3° |
C09 | C08 | C07 | H071 | 127.6° | 58.5° |
C09 | C08 | C07 | H072 | 113.5° | 178.7° |
C08 | C09 | H092 | H091 | 118.5° | 120.0° |
C09 | C08 | O21 | H211 | 51.4° | 60.0° |
O21 | C08 | C09 | C10 | 93.7° | 58.7° |
O21 | C08 | C07 | H071 | 148.2° | 178.6° |
O21 | C08 | C07 | H072 | 29.3° | 61.2° |
O21 | C08 | C09 | H092 | 145.8° | 61.3° |
O21 | C08 | C09 | H091 | 26.7° | 178.7° |
C09 | C10 | H101 | H102 | 118.3° | 120.3° |
C10 | C09 | H092 | H091 | 118.6° | 120.1° |
H101 | C10 | C09 | H092 | 140.3° | 65.6° |
H101 | C10 | C09 | H091 | 21.2° | 54.5° |
H102 | C10 | C09 | H092 | 21.4° | 54.7° |
H102 | C10 | C09 | H091 | 97.6° | 174.7° |
H201 | C20 | C19 | H191 | 0.2° | 0.0° |
H191 | C19 | C18 | H181 | 0.9° | 0.2° |
H022 | C02 | C03 | H032 | 55.4° | 60.0° |
H022 | C02 | C03 | H031 | 174.7° | 180.0° |
H022 | C02 | S01 | S1 | 26.4° | 50.0° |
H021 | C02 | C03 | H032 | 63.8° | 180.0° |
H021 | C02 | C03 | H031 | 55.5° | 59.9° |
H021 | C02 | S01 | S1 | 145.6° | 170.0° |
H062 | C06 | C07 | H071 | 144.7° | 174.9° |
H062 | C06 | C07 | H072 | 25.7° | 54.8° |
H061 | C06 | C07 | H071 | 25.7° | 54.5° |
H061 | C06 | C07 | H072 | 93.3° | 65.5° |
S01 | S1 | C2 | C3 | 90.0° | 70.0° |
S01 | S1 | C2 | H1 | 90.0° | 170.0° |
S01 | S1 | C2 | H2 | 90.0° | 50.0° |
S1 | C2 | C3 | H1 | 90.0° | 120.0° |
S1 | C2 | C3 | H2 | 90.0° | 120.0° |
S1 | C2 | C3 | N1 | 90.0° | 180.0° |
S1 | C2 | H1 | H2 | 90.0° | 120.0° |
S1 | C2 | C3 | H3 | 90.0° | 60.0° |
S1 | C2 | C3 | H4 | 90.0° | 59.9° |
C2 | C3 | N1 | H3 | 90.0° | 120.0° |
C2 | C3 | N1 | H4 | 90.0° | 120.0° |
C3 | C2 | H1 | H2 | 90.0° | 120.0° |
C2 | C3 | H3 | H4 | 90.0° | 119.9° |
C2 | C3 | N1 | C1 | 90.0° | 66.1° |
C2 | C3 | N1 | C5 | 90.0° | 170.0° |
N1 | C3 | C2 | H1 | 90.0° | 60.0° |
N1 | C3 | C2 | H2 | 90.0° | 60.0° |
N1 | C3 | H3 | H4 | 90.0° | 120.1° |
C3 | N1 | C1 | C5 | 90.0° | 123.9° |
C3 | N1 | C1 | H5 | 90.0° | 60.0° |
C3 | N1 | C1 | H6 | 90.0° | 180.0° |
C3 | N1 | C1 | H7 | 90.0° | 60.0° |
C3 | N1 | C5 | H8 | 90.0° | 60.0° |
C3 | N1 | C5 | H9 | 90.0° | 180.0° |
C3 | N1 | C5 | H10 | 90.0° | 60.0° |
H1 | C2 | C3 | H3 | 90.0° | 180.0° |
H1 | C2 | C3 | H4 | 90.0° | 60.1° |
H2 | C2 | C3 | H3 | 90.0° | 60.0° |
H2 | C2 | C3 | H4 | 90.0° | 179.9° |
H3 | C3 | N1 | C1 | 90.0° | 53.9° |
H3 | C3 | N1 | C5 | 90.0° | 70.0° |
H4 | C3 | N1 | C1 | 90.0° | 173.9° |
H4 | C3 | N1 | C5 | 90.0° | 50.0° |
N1 | C1 | H5 | H6 | 90.0° | 120.0° |
N1 | C1 | H5 | H7 | 90.0° | 120.0° |
N1 | C1 | H6 | H7 | 90.0° | 120.0° |
C1 | N1 | C5 | H8 | 90.0° | 176.0° |
C1 | N1 | C5 | H9 | 90.0° | 56.0° |
C1 | N1 | C5 | H10 | 90.0° | 64.0° |
C5 | N1 | C1 | H5 | 90.0° | 64.0° |
C5 | N1 | C1 | H6 | 90.0° | 56.1° |
C5 | N1 | C1 | H7 | 90.0° | 176.0° |
N1 | C5 | H8 | H9 | 90.0° | 120.0° |
N1 | C5 | H8 | H10 | 90.0° | 120.0° |
N1 | C5 | H9 | H10 | 90.0° | 119.9° |
H5 | C1 | H6 | H7 | 90.0° | 120.0° |
H8 | C5 | H9 | H10 | 90.0° | 120.0° |