LL3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C43 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
C34 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
C34 | H34 | sing | 1.08Å | 1.08Å | |
C43 | C41 | sing | 1.38Å | 1.39Å | Aromatic |
C43 | H43 | sing | 1.08Å | 1.08Å | |
C41 | C39 | doub | 1.38Å | 1.39Å | Aromatic |
C41 | H41 | sing | 1.08Å | 1.08Å | |
C39 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
C39 | H39 | sing | 1.08Å | 1.08Å | |
C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
C37 | H37 | sing | 1.08Å | 1.08Å | |
C36 | C01 | sing | 1.51Å | 1.54Å | |
C04 | C01 | sing | 1.51Å | 1.54Å | |
C01 | H01 | sing | 1.09Å | 1.10Å | |
C01 | H01A | sing | 1.09Å | 1.10Å | |
O06 | C04 | doub | 1.21Å | 1.23Å | |
C04 | N05 | sing | 1.35Å | 1.35Å | |
C07 | N05 | sing | 1.47Å | 1.51Å | |
N05 | C18 | sing | 1.47Å | 1.51Å | |
C18 | C15 | sing | 1.53Å | 1.53Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C13 | C15 | sing | 1.53Å | 1.54Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C07 | C10 | sing | 1.53Å | 1.52Å | |
C07 | H07 | sing | 1.09Å | 1.10Å | |
C07 | H07A | sing | 1.09Å | 1.10Å | |
C10 | C13 | sing | 1.53Å | 1.54Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C13 | C21 | sing | 1.51Å | 1.51Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
N25 | C21 | doub | 1.31Å | 1.32Å | Aromatic |
C21 | O22 | sing | 1.34Å | 1.34Å | Aromatic |
N25 | C24 | sing | 1.35Å | 1.33Å | Aromatic |
O22 | N23 | sing | 1.21Å | 1.42Å | Aromatic |
C24 | N23 | doub | 1.31Å | 1.33Å | Aromatic |
C26 | C24 | sing | 1.48Å | 1.39Å | Aromatic |
C27 | C26 | doub | 1.35Å | 1.34Å | Aromatic |
C26 | S33 | sing | 1.76Å | 1.70Å | Aromatic |
C29 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | C31 | doub | 1.34Å | 1.34Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C31 | S33 | sing | 1.76Å | 1.68Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C43 | C34 | C36 | 120.8° | 120.0° |
C43 | C34 | H34 | 119.6° | 120.0° |
C34 | C43 | C41 | 120.8° | 120.0° |
C34 | C43 | H43 | 119.6° | 120.0° |
C36 | C34 | H34 | 119.6° | 120.0° |
C34 | C36 | C37 | 118.0° | 120.0° |
C34 | C36 | C01 | 122.5° | 120.0° |
C41 | C43 | H43 | 119.6° | 120.0° |
C43 | C41 | C39 | 118.3° | 120.0° |
C43 | C41 | H41 | 120.9° | 120.0° |
C39 | C41 | H41 | 120.9° | 120.0° |
C41 | C39 | C37 | 120.5° | 120.0° |
C41 | C39 | H39 | 119.8° | 120.0° |
C37 | C39 | H39 | 119.7° | 120.0° |
C39 | C37 | C36 | 121.5° | 120.0° |
C39 | C37 | H37 | 119.3° | 120.0° |
C36 | C37 | H37 | 119.2° | 120.0° |
C37 | C36 | C01 | 119.5° | 120.0° |
C36 | C01 | C04 | 115.7° | 109.5° |
C36 | C01 | H01 | 107.5° | 109.5° |
C36 | C01 | H01A | 107.5° | 109.5° |
C04 | C01 | H01 | 107.4° | 109.4° |
C04 | C01 | H01A | 107.5° | 109.5° |
C01 | C04 | O06 | 120.7° | 120.0° |
C01 | C04 | N05 | 119.6° | 120.0° |
H01 | C01 | H01A | 111.4° | 109.5° |
O06 | C04 | N05 | 119.6° | 120.0° |
C04 | N05 | C07 | 118.4° | 120.7° |
C04 | N05 | C18 | 118.3° | 120.6° |
C07 | N05 | C18 | 123.1° | 118.8° |
N05 | C07 | C10 | 112.1° | 108.8° |
N05 | C07 | H07 | 108.6° | 109.6° |
N05 | C07 | H07A | 108.6° | 109.6° |
N05 | C18 | C15 | 112.3° | 108.7° |
N05 | C18 | H18 | 108.5° | 109.6° |
N05 | C18 | H18A | 108.6° | 109.6° |
C15 | C18 | H18 | 108.6° | 109.6° |
C15 | C18 | H18A | 108.5° | 109.6° |
C18 | C15 | C13 | 112.8° | 109.3° |
C18 | C15 | H15 | 108.4° | 109.5° |
C18 | C15 | H15A | 108.4° | 109.5° |
H18 | C18 | H18A | 110.4° | 109.7° |
C13 | C15 | H15 | 108.4° | 109.5° |
C13 | C15 | H15A | 108.4° | 109.5° |
C15 | C13 | C10 | 109.4° | 109.4° |
C15 | C13 | C21 | 106.7° | 109.3° |
C15 | C13 | H13 | 111.6° | 109.7° |
H15 | C15 | H15A | 110.5° | 109.5° |
C10 | C07 | H07 | 108.6° | 109.6° |
C10 | C07 | H07A | 108.6° | 109.6° |
C07 | C10 | C13 | 106.1° | 109.3° |
C07 | C10 | H10 | 110.6° | 109.5° |
C07 | C10 | H10A | 110.6° | 109.4° |
H07 | C07 | H07A | 110.3° | 109.7° |
C13 | C10 | H10 | 110.6° | 109.6° |
C13 | C10 | H10A | 110.6° | 109.4° |
C10 | C13 | C21 | 110.1° | 109.4° |
C10 | C13 | H13 | 108.3° | 109.5° |
H10 | C10 | H10A | 108.3° | 109.5° |
C21 | C13 | H13 | 110.9° | 109.5° |
C13 | C21 | N25 | 125.9° | 126.4° |
C13 | C21 | O22 | 123.1° | 126.4° |
N25 | C21 | O22 | 111.0° | 107.2° |
C21 | N25 | C24 | 108.1° | 105.6° |
C21 | O22 | N23 | 104.3° | 110.0° |
N25 | C24 | N23 | 109.3° | 107.1° |
N25 | C24 | C26 | 123.7° | 126.5° |
O22 | N23 | C24 | 107.3° | 110.0° |
N23 | C24 | C26 | 127.0° | 126.4° |
C24 | C26 | C27 | 128.4° | 125.3° |
C24 | C26 | S33 | 123.7° | 125.2° |
C27 | C26 | S33 | 107.8° | 109.5° |
C26 | C27 | C29 | 113.5° | 114.7° |
C26 | C27 | H27 | 123.3° | 122.6° |
C26 | S33 | C31 | 95.2° | 91.0° |
C29 | C27 | H27 | 123.2° | 122.7° |
C27 | C29 | C31 | 116.9° | 115.1° |
C27 | C29 | H29 | 121.5° | 122.5° |
C31 | C29 | H29 | 121.5° | 122.5° |
C29 | C31 | S33 | 106.4° | 109.8° |
C29 | C31 | H31 | 126.8° | 125.1° |
S33 | C31 | H31 | 126.8° | 125.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C43 | C34 | C36 | H34 | 180.0° | 179.7° |
C34 | C43 | C41 | H43 | 180.0° | 180.0° |
C34 | C43 | C41 | C39 | 1.8° | 0.0° |
C34 | C43 | C41 | H41 | 178.3° | 180.0° |
C43 | C34 | C36 | C37 | 1.2° | 0.1° |
C43 | C34 | C36 | C01 | 178.5° | 179.7° |
C36 | C34 | C43 | C41 | 1.6° | 0.0° |
C36 | C34 | C43 | H43 | 178.4° | 180.0° |
C34 | C36 | C37 | C39 | 1.0° | 0.1° |
C34 | C36 | C37 | C01 | 177.4° | 179.7° |
C34 | C36 | C37 | H37 | 179.0° | 180.0° |
C34 | C36 | C01 | C04 | 61.4° | 90.0° |
C34 | C36 | C01 | H01 | 178.6° | 150.0° |
C34 | C36 | C01 | H01A | 58.6° | 30.0° |
H34 | C34 | C43 | C41 | 178.4° | 179.7° |
H34 | C34 | C43 | H43 | 1.6° | 0.3° |
H34 | C34 | C36 | C37 | 178.8° | 179.7° |
H34 | C34 | C36 | C01 | 1.5° | 0.0° |
C43 | C41 | C39 | H41 | 180.0° | 180.0° |
C43 | C41 | C39 | C37 | 1.5° | 0.1° |
C43 | C41 | C39 | H39 | 178.5° | 180.0° |
H43 | C43 | C41 | C39 | 178.3° | 180.0° |
H43 | C43 | C41 | H41 | 1.7° | 0.0° |
C41 | C39 | C37 | H39 | 180.0° | 180.0° |
C41 | C39 | C37 | C36 | 1.2° | 0.1° |
C41 | C39 | C37 | H37 | 178.8° | 180.0° |
H41 | C41 | C39 | C37 | 178.5° | 180.0° |
H41 | C41 | C39 | H39 | 1.5° | 0.0° |
C39 | C37 | C36 | H37 | 180.0° | 179.9° |
C39 | C37 | C36 | C01 | 178.4° | 179.8° |
H39 | C39 | C37 | C36 | 178.8° | 179.9° |
H39 | C39 | C37 | H37 | 1.2° | 0.0° |
C37 | C36 | C01 | C04 | 121.4° | 90.3° |
C37 | C36 | C01 | H01 | 1.4° | 29.6° |
C37 | C36 | C01 | H01A | 118.6° | 149.7° |
H37 | C37 | C36 | C01 | 1.7° | 0.3° |
C36 | C01 | C04 | H01 | 120.0° | 120.0° |
C36 | C01 | C04 | H01A | 120.0° | 120.0° |
C36 | C01 | H01 | H01A | 117.5° | 120.0° |
C36 | C01 | C04 | O06 | 8.5° | 0.0° |
C36 | C01 | C04 | N05 | 172.0° | 180.0° |
C04 | C01 | H01 | H01A | 117.4° | 120.0° |
C01 | C04 | O06 | N05 | 179.5° | 180.0° |
C01 | C04 | N05 | C07 | 177.6° | 0.3° |
C01 | C04 | N05 | C18 | 2.8° | 180.0° |
H01 | C01 | C04 | O06 | 128.5° | 120.0° |
H01 | C01 | C04 | N05 | 52.0° | 60.0° |
H01A | C01 | C04 | O06 | 111.5° | 120.0° |
H01A | C01 | C04 | N05 | 68.0° | 60.0° |
O06 | C04 | N05 | C07 | 3.0° | 179.7° |
O06 | C04 | N05 | C18 | 177.7° | 0.0° |
C04 | N05 | C07 | C18 | 174.5° | 179.8° |
C04 | N05 | C18 | C15 | 161.4° | 126.4° |
C04 | N05 | C18 | H18 | 78.6° | 113.8° |
C04 | N05 | C18 | H18A | 41.4° | 6.7° |
C04 | N05 | C07 | C10 | 151.0° | 126.4° |
C04 | N05 | C07 | H07 | 31.0° | 6.6° |
C04 | N05 | C07 | H07A | 89.0° | 113.8° |
C07 | N05 | C18 | C15 | 24.1° | 53.4° |
C07 | N05 | C18 | H18 | 95.9° | 66.4° |
C07 | N05 | C18 | H18A | 144.2° | 173.1° |
N05 | C07 | C10 | H07 | 120.0° | 119.8° |
N05 | C07 | C10 | H07A | 120.0° | 119.8° |
N05 | C07 | H07 | H07A | 118.9° | 120.4° |
N05 | C07 | C10 | C13 | 54.1° | 54.8° |
N05 | C07 | C10 | H10 | 65.9° | 65.3° |
N05 | C07 | C10 | H10A | 174.0° | 174.6° |
N05 | C18 | C15 | H18 | 120.0° | 119.7° |
N05 | C18 | C15 | H18A | 120.0° | 119.8° |
N05 | C18 | H18 | H18A | 118.8° | 120.4° |
N05 | C18 | C15 | C13 | 36.0° | 54.6° |
N05 | C18 | C15 | H15 | 156.0° | 174.5° |
N05 | C18 | C15 | H15A | 84.0° | 65.4° |
C18 | N05 | C07 | C10 | 34.6° | 53.4° |
C18 | N05 | C07 | H07 | 154.6° | 173.2° |
C18 | N05 | C07 | H07A | 85.4° | 66.4° |
C15 | C18 | H18 | H18A | 118.8° | 120.4° |
C18 | C15 | C13 | H15 | 120.0° | 119.9° |
C18 | C15 | C13 | H15A | 120.0° | 120.0° |
C18 | C15 | H15 | H15A | 118.6° | 120.1° |
C18 | C15 | C13 | C10 | 60.9° | 61.7° |
C18 | C15 | C13 | C21 | 179.9° | 178.5° |
C18 | C15 | C13 | H13 | 58.8° | 58.5° |
H18 | C18 | C15 | C13 | 84.0° | 65.1° |
H18 | C18 | C15 | H15 | 36.0° | 54.8° |
H18 | C18 | C15 | H15A | 156.0° | 174.9° |
H18A | C18 | C15 | C13 | 156.0° | 174.4° |
H18A | C18 | C15 | H15 | 84.0° | 65.7° |
H18A | C18 | C15 | H15A | 36.0° | 54.4° |
C13 | C15 | H15 | H15A | 118.7° | 120.1° |
C15 | C13 | C10 | C07 | 69.0° | 61.7° |
C15 | C13 | C10 | C21 | 116.9° | 119.7° |
C15 | C13 | C10 | H13 | 121.8° | 120.3° |
C15 | C13 | C10 | H10 | 51.0° | 58.3° |
C15 | C13 | C10 | H10A | 171.0° | 178.5° |
C15 | C13 | C21 | H13 | 121.7° | 120.2° |
C15 | C13 | C21 | N25 | 114.7° | 119.9° |
C15 | C13 | C21 | O22 | 63.6° | 59.7° |
H15 | C15 | C13 | C10 | 179.0° | 178.4° |
H15 | C15 | C13 | C21 | 60.0° | 58.6° |
H15 | C15 | C13 | H13 | 61.2° | 61.4° |
H15A | C15 | C13 | C10 | 59.1° | 58.3° |
H15A | C15 | C13 | C21 | 59.9° | 61.5° |
H15A | C15 | C13 | H13 | 178.8° | 178.5° |
C10 | C07 | H07 | H07A | 119.0° | 120.4° |
C07 | C10 | C13 | H10 | 120.0° | 120.0° |
C07 | C10 | C13 | H10A | 120.0° | 119.9° |
C07 | C10 | H10 | H10A | 121.4° | 120.0° |
C07 | C10 | C13 | C21 | 174.1° | 178.6° |
C07 | C10 | C13 | H13 | 52.7° | 58.6° |
H07 | C07 | C10 | C13 | 174.1° | 174.6° |
H07 | C07 | C10 | H10 | 54.1° | 54.5° |
H07 | C07 | C10 | H10A | 66.0° | 65.6° |
H07A | C07 | C10 | C13 | 65.9° | 65.1° |
H07A | C07 | C10 | H10 | 174.1° | 174.9° |
H07A | C07 | C10 | H10A | 54.1° | 54.8° |
C13 | C10 | H10 | H10A | 121.3° | 120.1° |
C10 | C13 | C21 | H13 | 119.8° | 120.0° |
C10 | C13 | C21 | N25 | 3.8° | 120.3° |
C10 | C13 | C21 | O22 | 177.9° | 60.0° |
H10 | C10 | C13 | C21 | 65.9° | 61.4° |
H10 | C10 | C13 | H13 | 172.7° | 178.6° |
H10A | C10 | C13 | C21 | 54.1° | 58.7° |
H10A | C10 | C13 | H13 | 67.3° | 61.2° |
C13 | C21 | N25 | O22 | 178.5° | 179.7° |
C13 | C21 | N25 | C24 | 178.3° | 180.0° |
C13 | C21 | O22 | N23 | 178.5° | 180.0° |
H13 | C13 | C21 | N25 | 123.7° | 0.3° |
H13 | C13 | C21 | O22 | 58.1° | 179.9° |
N25 | C21 | O22 | N23 | 0.0° | 0.3° |
C21 | N25 | C24 | N23 | 0.2° | 0.2° |
C21 | N25 | C24 | C26 | 179.8° | 180.0° |
O22 | C21 | N25 | C24 | 0.1° | 0.3° |
C21 | O22 | N23 | C24 | 0.1° | 0.2° |
N25 | C24 | N23 | O22 | 0.1° | 0.0° |
N25 | C24 | N23 | C26 | 179.9° | 179.8° |
N25 | C24 | C26 | C27 | 14.1° | 179.7° |
N25 | C24 | C26 | S33 | 163.3° | 0.1° |
O22 | N23 | C24 | C26 | 179.8° | 179.8° |
N23 | C24 | C26 | C27 | 166.0° | 0.5° |
N23 | C24 | C26 | S33 | 16.5° | 179.8° |
C24 | C26 | C27 | S33 | 177.7° | 179.7° |
C24 | C26 | C27 | C29 | 179.2° | 180.0° |
C24 | C26 | C27 | H27 | 0.8° | 0.0° |
C24 | C26 | S33 | C31 | 179.0° | 179.9° |
C26 | C27 | C29 | H27 | 180.0° | 180.0° |
C26 | C27 | C29 | C31 | 1.2° | 0.0° |
C26 | C27 | C29 | H29 | 178.8° | 180.0° |
C27 | C26 | S33 | C31 | 1.1° | 0.4° |
S33 | C26 | C27 | C29 | 1.5° | 0.3° |
S33 | C26 | C27 | H27 | 178.5° | 179.7° |
C26 | S33 | C31 | C29 | 0.5° | 0.3° |
C26 | S33 | C31 | H31 | 179.5° | 179.9° |
C27 | C29 | C31 | H29 | 180.0° | 180.0° |
C27 | C29 | C31 | S33 | 0.3° | 0.3° |
C27 | C29 | C31 | H31 | 179.7° | 180.0° |
H27 | C27 | C29 | C31 | 178.8° | 180.0° |
H27 | C27 | C29 | H29 | 1.2° | 0.0° |
C29 | C31 | S33 | H31 | 180.0° | 179.7° |
H29 | C29 | C31 | S33 | 179.7° | 179.7° |
H29 | C29 | C31 | H31 | 0.3° | 0.0° |