L55
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | N16 | sing | 1.40Å | 1.47Å | |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C10 | O09 | sing | 1.36Å | 1.41Å | |
N16 | C17 | sing | 1.35Å | 1.46Å | |
C07 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C20 | N21 | doub | 1.30Å | 1.32Å | Aromatic |
C20 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
N21 | N22 | sing | 1.40Å | 1.36Å | Aromatic |
O09 | C08 | sing | 1.43Å | 1.40Å | |
C35 | C33 | sing | 1.51Å | 1.52Å | |
C04 | C08 | sing | 1.51Å | 1.54Å | |
C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C17 | sing | 1.47Å | 1.54Å | |
C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | O18 | doub | 1.22Å | 1.19Å | |
C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C02 | N01 | sing | 1.40Å | 1.46Å | |
N22 | C23 | sing | 1.34Å | 1.33Å | Aromatic |
N22 | C24 | sing | 1.47Å | 1.46Å | |
C33 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
C33 | N34 | sing | 1.32Å | 1.32Å | Aromatic |
C32 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
N01 | C25 | sing | 1.35Å | 1.47Å | |
N34 | C29 | doub | 1.33Å | 1.32Å | Aromatic |
C31 | C36 | sing | 1.51Å | 1.52Å | |
C31 | N30 | doub | 1.32Å | 1.32Å | Aromatic |
C25 | O26 | doub | 1.21Å | 1.18Å | |
C25 | C27 | sing | 1.51Å | 1.54Å | |
C29 | N30 | sing | 1.33Å | 1.31Å | Aromatic |
C29 | S28 | sing | 1.76Å | 1.82Å | |
C27 | S28 | sing | 1.81Å | 1.83Å | |
N01 | H011 | sing | 0.97Å | 1.00Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.09Å | 1.10Å | |
C08 | H082 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
N16 | H161 | sing | 0.97Å | 1.00Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H243 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
C35 | H352 | sing | 1.09Å | 1.10Å | |
C35 | H353 | sing | 1.09Å | 1.10Å | |
C36 | H361 | sing | 1.09Å | 1.10Å | |
C36 | H363 | sing | 1.09Å | 1.10Å | |
C36 | H362 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C12 | C11 | 119.1° | 120.1° |
C12 | C13 | C14 | 121.9° | 120.0° |
C13 | C12 | H121 | 120.5° | 119.9° |
C12 | C13 | H131 | 119.1° | 120.0° |
C12 | C11 | C10 | 120.1° | 120.1° |
C12 | C11 | H111 | 119.9° | 120.0° |
C11 | C12 | H121 | 120.5° | 120.0° |
C13 | C14 | N16 | 115.8° | 120.0° |
C13 | C14 | C15 | 119.2° | 119.9° |
C14 | C13 | H131 | 119.1° | 120.0° |
C11 | C10 | C15 | 120.9° | 119.9° |
C11 | C10 | O09 | 117.8° | 120.1° |
C10 | C11 | H111 | 120.0° | 119.9° |
C05 | C06 | C07 | 120.2° | 120.0° |
C06 | C05 | C04 | 119.6° | 120.2° |
C06 | C05 | H051 | 120.2° | 119.9° |
C05 | C06 | H061 | 119.9° | 120.0° |
C06 | C07 | C02 | 119.5° | 119.9° |
C07 | C06 | H061 | 119.9° | 120.0° |
C06 | C07 | H071 | 120.3° | 120.1° |
C05 | C04 | C08 | 124.8° | 120.0° |
C05 | C04 | C03 | 119.8° | 120.0° |
C04 | C05 | H051 | 120.2° | 119.9° |
N16 | C14 | C15 | 125.0° | 120.0° |
C14 | N16 | C17 | 127.7° | 120.0° |
C14 | N16 | H161 | 116.1° | 120.0° |
C14 | C15 | C10 | 118.8° | 119.9° |
C14 | C15 | H151 | 120.6° | 120.1° |
C15 | C10 | O09 | 121.4° | 120.0° |
C10 | C15 | H151 | 120.6° | 120.1° |
C10 | O09 | C08 | 112.4° | 117.0° |
N16 | C17 | C19 | 114.0° | 120.0° |
N16 | C17 | O18 | 123.7° | 120.0° |
C17 | N16 | H161 | 116.2° | 120.0° |
C07 | C02 | C03 | 119.9° | 119.8° |
C07 | C02 | N01 | 122.5° | 120.1° |
C02 | C07 | H071 | 120.2° | 120.0° |
N21 | C20 | C19 | 108.3° | 108.1° |
C20 | N21 | N22 | 109.0° | 108.9° |
N21 | C20 | H201 | 125.9° | 126.0° |
C20 | C19 | C17 | 123.2° | 126.5° |
C20 | C19 | C23 | 106.2° | 107.1° |
C19 | C20 | H201 | 125.9° | 126.0° |
N21 | N22 | C23 | 108.9° | 108.5° |
N21 | N22 | C24 | 124.0° | 125.7° |
O09 | C08 | C04 | 112.2° | 109.5° |
O09 | C08 | H081 | 108.8° | 109.5° |
O09 | C08 | H082 | 108.8° | 109.5° |
C35 | C33 | C32 | 121.4° | 120.4° |
C35 | C33 | N34 | 120.6° | 120.4° |
C33 | C35 | H351 | 109.5° | 109.5° |
C33 | C35 | H352 | 109.5° | 109.4° |
C33 | C35 | H353 | 109.5° | 109.5° |
C08 | C04 | C03 | 115.4° | 120.0° |
C04 | C08 | H081 | 108.8° | 109.5° |
C04 | C08 | H082 | 108.8° | 109.5° |
C04 | C03 | C02 | 121.0° | 120.0° |
C04 | C03 | H031 | 119.5° | 120.0° |
C17 | C19 | C23 | 130.5° | 126.4° |
C19 | C17 | O18 | 122.3° | 120.0° |
C19 | C23 | N22 | 107.6° | 107.5° |
C19 | C23 | H231 | 126.2° | 126.3° |
C03 | C02 | N01 | 117.6° | 120.1° |
C02 | C03 | H031 | 119.5° | 120.0° |
C02 | N01 | C25 | 120.9° | 120.0° |
C02 | N01 | H011 | 119.5° | 120.0° |
C23 | N22 | C24 | 127.2° | 125.8° |
N22 | C23 | H231 | 126.2° | 126.3° |
N22 | C24 | H241 | 109.5° | 109.5° |
N22 | C24 | H243 | 109.4° | 109.5° |
N22 | C24 | H242 | 109.5° | 109.4° |
C32 | C33 | N34 | 118.1° | 119.2° |
C33 | C32 | C31 | 119.2° | 118.6° |
C33 | C32 | H321 | 120.4° | 120.7° |
C33 | N34 | C29 | 121.6° | 120.7° |
C32 | C31 | C36 | 120.2° | 120.4° |
C32 | C31 | N30 | 119.0° | 119.2° |
C31 | C32 | H321 | 120.4° | 120.7° |
N01 | C25 | O26 | 120.8° | 120.0° |
N01 | C25 | C27 | 120.1° | 120.0° |
C25 | N01 | H011 | 119.5° | 120.0° |
N34 | C29 | N30 | 121.7° | 121.5° |
N34 | C29 | S28 | 118.6° | 119.2° |
C36 | C31 | N30 | 120.8° | 120.4° |
C31 | C36 | H361 | 109.5° | 109.5° |
C31 | C36 | H363 | 109.5° | 109.4° |
C31 | C36 | H362 | 109.4° | 109.5° |
C31 | N30 | C29 | 120.5° | 120.8° |
O26 | C25 | C27 | 119.0° | 120.0° |
C25 | C27 | S28 | 109.0° | 109.5° |
C25 | C27 | H271 | 109.6° | 109.5° |
C25 | C27 | H272 | 109.6° | 109.5° |
N30 | C29 | S28 | 119.7° | 119.3° |
C29 | S28 | C27 | 106.4° | 100.0° |
S28 | C27 | H271 | 109.6° | 109.5° |
S28 | C27 | H272 | 109.6° | 109.5° |
H081 | C08 | H082 | 109.5° | 109.5° |
H241 | C24 | H243 | 109.5° | 109.5° |
H241 | C24 | H242 | 109.4° | 109.5° |
H243 | C24 | H242 | 109.5° | 109.4° |
H271 | C27 | H272 | 109.5° | 109.5° |
H351 | C35 | H352 | 109.5° | 109.5° |
H351 | C35 | H353 | 109.5° | 109.5° |
H352 | C35 | H353 | 109.4° | 109.4° |
H361 | C36 | H363 | 109.5° | 109.5° |
H361 | C36 | H362 | 109.5° | 109.5° |
H363 | C36 | H362 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C12 | C11 | H121 | 180.0° | 180.0° |
C12 | C13 | C14 | H131 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 0.5° | 0.0° |
C12 | C13 | C14 | N16 | 179.4° | 179.9° |
C12 | C13 | C14 | C15 | 1.1° | 0.0° |
C13 | C12 | C11 | H111 | 179.5° | 180.0° |
C11 | C12 | C13 | C14 | 0.4° | 0.0° |
C12 | C11 | C10 | H111 | 180.0° | 180.0° |
C12 | C11 | C10 | C15 | 0.7° | 0.0° |
C12 | C11 | C10 | O09 | 180.0° | 179.7° |
C11 | C12 | C13 | H131 | 179.6° | 180.0° |
C13 | C14 | N16 | C15 | 178.2° | 179.9° |
C13 | C14 | C15 | C10 | 0.9° | 0.0° |
C13 | C14 | N16 | C17 | 136.8° | 144.9° |
C14 | C13 | C12 | H121 | 179.6° | 180.0° |
C13 | C14 | C15 | H151 | 179.2° | 179.8° |
C13 | C14 | N16 | H161 | 43.2° | 35.2° |
C11 | C10 | C15 | C14 | 0.0° | 0.0° |
C11 | C10 | C15 | O09 | 179.3° | 179.7° |
C11 | C10 | O09 | C08 | 81.9° | 0.3° |
C10 | C11 | C12 | H121 | 179.5° | 180.0° |
C11 | C10 | C15 | H151 | 180.0° | 179.7° |
C05 | C06 | C07 | H061 | 180.0° | 179.7° |
C06 | C05 | C04 | H051 | 180.0° | 180.0° |
C05 | C06 | C07 | C02 | 0.3° | 0.5° |
C06 | C05 | C04 | C08 | 179.9° | 180.0° |
C06 | C05 | C04 | C03 | 0.7° | 0.0° |
C05 | C06 | C07 | H071 | 179.7° | 180.0° |
C07 | C06 | C05 | C04 | 0.5° | 0.3° |
C06 | C07 | C02 | H071 | 180.0° | 179.5° |
C06 | C07 | C02 | C03 | 0.9° | 0.5° |
C06 | C07 | C02 | N01 | 179.8° | 179.7° |
C07 | C06 | C05 | H051 | 179.5° | 179.7° |
C05 | C04 | C08 | O09 | 5.5° | 90.0° |
C05 | C04 | C08 | C03 | 179.2° | 180.0° |
C05 | C04 | C03 | C02 | 0.1° | 0.1° |
C05 | C04 | C03 | H031 | 179.9° | 180.0° |
C04 | C05 | C06 | H061 | 179.5° | 180.0° |
C05 | C04 | C08 | H081 | 125.9° | 30.0° |
C05 | C04 | C08 | H082 | 114.9° | 150.0° |
N16 | C14 | C15 | C10 | 179.0° | 179.9° |
C14 | N16 | C17 | H161 | 180.0° | 179.9° |
C14 | N16 | C17 | C19 | 179.3° | 175.4° |
C14 | N16 | C17 | O18 | 0.9° | 4.6° |
N16 | C14 | C13 | H131 | 0.6° | 0.0° |
N16 | C14 | C15 | H151 | 1.0° | 0.3° |
C14 | C15 | C10 | H151 | 180.0° | 179.8° |
C14 | C15 | C10 | O09 | 179.3° | 179.7° |
C15 | C14 | N16 | C17 | 45.0° | 35.0° |
C15 | C14 | C13 | H131 | 178.9° | 180.0° |
C15 | C14 | N16 | H161 | 135.0° | 144.9° |
C15 | C10 | O09 | C08 | 97.4° | 180.0° |
C15 | C10 | C11 | H111 | 179.3° | 180.0° |
C10 | O09 | C08 | C04 | 97.7° | 180.0° |
C10 | O09 | C08 | H081 | 141.9° | 60.0° |
C10 | O09 | C08 | H082 | 22.7° | 60.0° |
O09 | C10 | C11 | H111 | 0.0° | 0.3° |
O09 | C10 | C15 | H151 | 0.7° | 0.0° |
N16 | C17 | C19 | C20 | 21.6° | 0.4° |
N16 | C17 | C19 | O18 | 179.7° | 180.0° |
N16 | C17 | C19 | C23 | 157.5° | 180.0° |
C07 | C02 | C03 | C04 | 0.7° | 0.2° |
C07 | C02 | C03 | N01 | 178.9° | 179.7° |
C07 | C02 | N01 | C25 | 140.6° | 26.2° |
C07 | C02 | N01 | H011 | 39.5° | 153.6° |
C07 | C02 | C03 | H031 | 179.3° | 179.8° |
C02 | C07 | C06 | H061 | 179.7° | 179.7° |
N21 | C20 | C19 | H201 | 180.0° | 179.9° |
N21 | C20 | C19 | C17 | 179.6° | 180.0° |
N21 | C20 | C19 | C23 | 0.2° | 0.3° |
C20 | N21 | N22 | C23 | 0.0° | 0.3° |
C20 | N21 | N22 | C24 | 179.9° | 180.0° |
C19 | C20 | N21 | N22 | 0.2° | 0.0° |
C20 | C19 | C17 | C23 | 179.2° | 179.6° |
C20 | C19 | C17 | O18 | 158.6° | 179.7° |
C20 | C19 | C23 | N22 | 0.2° | 0.5° |
C20 | C19 | C23 | H231 | 179.8° | 179.8° |
N21 | N22 | C23 | C19 | 0.1° | 0.5° |
N21 | N22 | C23 | C24 | 179.9° | 179.7° |
N22 | N21 | C20 | H201 | 179.8° | 179.9° |
N21 | N22 | C23 | H231 | 179.9° | 179.7° |
N21 | N22 | C24 | H241 | 0.0° | 90.0° |
N21 | N22 | C24 | H243 | 120.0° | 150.0° |
N21 | N22 | C24 | H242 | 120.0° | 30.1° |
O09 | C08 | C04 | H081 | 120.4° | 120.0° |
O09 | C08 | C04 | H082 | 120.4° | 120.0° |
O09 | C08 | C04 | C03 | 173.7° | 90.0° |
O09 | C08 | H081 | H082 | 118.8° | 120.0° |
C35 | C33 | C32 | N34 | 179.9° | 179.7° |
C35 | C33 | C32 | C31 | 179.8° | 180.0° |
C35 | C33 | N34 | C29 | 179.2° | 179.7° |
C35 | C33 | C32 | H321 | 0.2° | 0.1° |
C33 | C35 | H351 | H352 | 120.0° | 120.0° |
C33 | C35 | H351 | H353 | 120.0° | 120.0° |
C33 | C35 | H352 | H353 | 119.9° | 120.0° |
C08 | C04 | C03 | C02 | 179.3° | 180.0° |
C08 | C04 | C03 | H031 | 0.7° | 0.0° |
C08 | C04 | C05 | H051 | 0.1° | 0.0° |
C04 | C08 | H081 | H082 | 118.8° | 120.0° |
C04 | C03 | C02 | H031 | 180.0° | 180.0° |
C04 | C03 | C02 | N01 | 179.7° | 180.0° |
C03 | C04 | C05 | H051 | 179.3° | 180.0° |
C03 | C04 | C08 | H081 | 53.3° | 150.0° |
C03 | C04 | C08 | H082 | 65.9° | 30.0° |
C17 | C19 | C23 | N22 | 179.5° | 179.8° |
C19 | C17 | N16 | H161 | 0.7° | 4.7° |
C17 | C19 | C20 | H201 | 0.4° | 0.1° |
C17 | C19 | C23 | H231 | 0.5° | 0.1° |
C23 | C19 | C17 | O18 | 22.2° | 0.0° |
C19 | C23 | N22 | H231 | 180.0° | 179.8° |
C19 | C23 | N22 | C24 | 179.8° | 179.9° |
C23 | C19 | C20 | H201 | 179.7° | 179.8° |
O18 | C17 | N16 | H161 | 179.0° | 175.3° |
C03 | C02 | N01 | C25 | 40.5° | 154.0° |
C03 | C02 | N01 | H011 | 139.4° | 26.1° |
C03 | C02 | C07 | H071 | 179.1° | 180.0° |
C02 | N01 | C25 | H011 | 180.0° | 179.9° |
C02 | N01 | C25 | O26 | 1.0° | 5.8° |
C02 | N01 | C25 | C27 | 179.1° | 174.1° |
N01 | C02 | C03 | H031 | 0.3° | 0.0° |
N01 | C02 | C07 | H071 | 0.2° | 0.2° |
C23 | N22 | C24 | H241 | 180.0° | 89.6° |
C23 | N22 | C24 | H243 | 59.9° | 30.4° |
C23 | N22 | C24 | H242 | 60.1° | 150.3° |
C24 | N22 | C23 | H231 | 0.2° | 0.1° |
N22 | C24 | H241 | H243 | 120.0° | 120.0° |
N22 | C24 | H241 | H242 | 120.0° | 120.0° |
N22 | C24 | H243 | H242 | 120.0° | 119.9° |
C33 | C32 | C31 | H321 | 180.0° | 179.9° |
C32 | C33 | N34 | C29 | 0.9° | 0.5° |
C33 | C32 | C31 | C36 | 179.6° | 179.9° |
C33 | C32 | C31 | N30 | 0.1° | 0.0° |
C32 | C33 | C35 | H351 | 179.9° | 90.0° |
C32 | C33 | C35 | H352 | 59.9° | 150.0° |
C32 | C33 | C35 | H353 | 60.1° | 30.0° |
N34 | C33 | C32 | C31 | 0.3° | 0.3° |
C33 | N34 | C29 | N30 | 1.0° | 0.5° |
C33 | N34 | C29 | S28 | 179.7° | 179.7° |
N34 | C33 | C32 | H321 | 179.7° | 179.8° |
N34 | C33 | C35 | H351 | 0.0° | 89.8° |
N34 | C33 | C35 | H352 | 120.0° | 30.3° |
N34 | C33 | C35 | H353 | 120.0° | 150.2° |
C32 | C31 | C36 | N30 | 179.5° | 179.9° |
C32 | C31 | N30 | C29 | 0.0° | 0.0° |
C32 | C31 | C36 | H361 | 179.5° | 90.0° |
C32 | C31 | C36 | H363 | 59.5° | 29.9° |
C32 | C31 | C36 | H362 | 60.5° | 150.0° |
N01 | C25 | O26 | C27 | 179.9° | 179.9° |
N01 | C25 | C27 | S28 | 66.6° | 180.0° |
N01 | C25 | C27 | H271 | 53.4° | 60.0° |
N01 | C25 | C27 | H272 | 173.5° | 60.0° |
N34 | C29 | N30 | C31 | 0.6° | 0.2° |
N34 | C29 | N30 | S28 | 179.2° | 179.7° |
N34 | C29 | S28 | C27 | 21.3° | 0.3° |
C36 | C31 | N30 | C29 | 179.5° | 180.0° |
C36 | C31 | C32 | H321 | 0.4° | 0.0° |
C31 | C36 | H361 | H363 | 120.0° | 119.9° |
C31 | C36 | H361 | H362 | 120.0° | 120.0° |
C31 | C36 | H363 | H362 | 120.0° | 120.0° |
C31 | N30 | C29 | S28 | 179.8° | 180.0° |
N30 | C31 | C32 | H321 | 179.9° | 179.9° |
N30 | C31 | C36 | H361 | 0.0° | 90.0° |
N30 | C31 | C36 | H363 | 120.0° | 150.0° |
N30 | C31 | C36 | H362 | 120.0° | 30.0° |
O26 | C25 | C27 | S28 | 113.5° | 0.0° |
O26 | C25 | N01 | H011 | 179.1° | 174.3° |
O26 | C25 | C27 | H271 | 126.6° | 120.0° |
O26 | C25 | C27 | H272 | 6.4° | 120.0° |
C25 | C27 | S28 | C29 | 87.9° | 180.0° |
C25 | C27 | S28 | H271 | 119.9° | 120.0° |
C25 | C27 | S28 | H272 | 119.9° | 120.0° |
C27 | C25 | N01 | H011 | 0.9° | 5.8° |
C25 | C27 | H271 | H272 | 120.2° | 120.0° |
N30 | C29 | S28 | C27 | 157.9° | 180.0° |
C29 | S28 | C27 | H271 | 32.0° | 60.0° |
C29 | S28 | C27 | H272 | 152.2° | 60.0° |
S28 | C27 | H271 | H272 | 120.2° | 120.0° |
H051 | C05 | C06 | H061 | 0.5° | 0.0° |
H061 | C06 | C07 | H071 | 0.3° | 0.2° |
H111 | C11 | C12 | H121 | 0.5° | 0.0° |
H121 | C12 | C13 | H131 | 0.4° | 0.0° |
H241 | C24 | H243 | H242 | 120.0° | 120.1° |
H351 | C35 | H352 | H353 | 120.0° | 120.0° |
H361 | C36 | H363 | H362 | 120.0° | 120.1° |