J87
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | O25 | sing | 1.43Å | 1.41Å | |
C24 | C23 | sing | 1.53Å | 1.51Å | |
O25 | C26 | sing | 1.43Å | 1.41Å | |
C23 | N22 | sing | 1.47Å | 1.43Å | |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
O18 | C06 | doub | 1.22Å | 1.21Å | |
C19 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
C26 | C27 | sing | 1.53Å | 1.52Å | |
N22 | C27 | sing | 1.47Å | 1.43Å | |
N22 | C21 | sing | 1.40Å | 1.42Å | |
C21 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
C06 | N05 | sing | 1.35Å | 1.42Å | |
C06 | C07 | sing | 1.47Å | 1.53Å | |
C04 | N05 | sing | 1.40Å | 1.43Å | |
C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.37Å | 1.46Å | Aromatic |
C08 | N09 | sing | 1.31Å | 1.53Å | Aromatic |
C28 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C07 | S17 | sing | 1.76Å | 1.56Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.41Å | |
N09 | C10 | doub | 1.30Å | 1.41Å | Aromatic |
S17 | C10 | sing | 1.71Å | 1.58Å | Aromatic |
O02 | C01 | sing | 1.43Å | 1.41Å | |
C10 | C11 | sing | 1.48Å | 1.51Å | |
C11 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
C11 | C12 | sing | 1.40Å | 1.37Å | Aromatic |
C16 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
N15 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C24 | H241 | sing | 1.09Å | 1.10Å | |
C24 | H242 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
N05 | H051 | sing | 0.97Å | 1.00Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
C27 | H271 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C24 | C23 | 110.7° | 109.3° |
C24 | O25 | C26 | 111.1° | 113.7° |
O25 | C24 | H241 | 109.1° | 109.6° |
O25 | C24 | H242 | 109.1° | 109.5° |
C24 | C23 | N22 | 111.3° | 109.3° |
C23 | C24 | H241 | 109.2° | 109.5° |
C23 | C24 | H242 | 109.1° | 109.5° |
C24 | C23 | H232 | 109.0° | 109.6° |
C24 | C23 | H231 | 109.0° | 109.5° |
O25 | C26 | C27 | 110.8° | 109.3° |
O25 | C26 | H261 | 109.2° | 109.5° |
O25 | C26 | H262 | 109.2° | 109.5° |
C23 | N22 | C27 | 118.6° | 110.8° |
C23 | N22 | C21 | 116.4° | 111.0° |
N22 | C23 | H232 | 109.0° | 109.5° |
N22 | C23 | H231 | 109.0° | 109.5° |
C19 | C20 | C21 | 120.9° | 120.0° |
C20 | C19 | C04 | 119.2° | 120.1° |
C19 | C20 | H201 | 119.6° | 120.0° |
C20 | C19 | H191 | 120.4° | 119.9° |
C20 | C21 | N22 | 120.3° | 119.9° |
C20 | C21 | C28 | 119.6° | 120.0° |
C21 | C20 | H201 | 119.6° | 120.0° |
O18 | C06 | N05 | 121.4° | 120.0° |
O18 | C06 | C07 | 125.1° | 120.0° |
C19 | C04 | N05 | 124.9° | 120.0° |
C19 | C04 | C03 | 120.0° | 120.0° |
C04 | C19 | H191 | 120.4° | 120.0° |
C26 | C27 | N22 | 114.5° | 109.3° |
C27 | C26 | H261 | 109.2° | 109.5° |
C27 | C26 | H262 | 109.1° | 109.5° |
C26 | C27 | H272 | 108.2° | 109.5° |
C26 | C27 | H271 | 108.2° | 109.5° |
C27 | N22 | C21 | 116.0° | 111.1° |
N22 | C27 | H272 | 108.2° | 109.5° |
N22 | C27 | H271 | 108.2° | 109.5° |
N22 | C21 | C28 | 120.0° | 120.0° |
C21 | C28 | C03 | 119.4° | 120.0° |
C21 | C28 | H281 | 120.3° | 120.0° |
N05 | C06 | C07 | 113.5° | 120.0° |
C06 | N05 | C04 | 127.9° | 120.0° |
C06 | N05 | H051 | 116.1° | 120.0° |
C06 | C07 | C08 | 134.3° | 126.1° |
C06 | C07 | S17 | 117.8° | 126.1° |
N05 | C04 | C03 | 115.0° | 120.0° |
C04 | N05 | H051 | 116.0° | 120.0° |
C04 | C03 | C28 | 120.9° | 119.9° |
C04 | C03 | O02 | 117.3° | 120.1° |
C07 | C08 | N09 | 109.5° | 114.0° |
C08 | C07 | S17 | 107.8° | 107.7° |
C07 | C08 | H081 | 125.3° | 123.0° |
C08 | N09 | C10 | 108.1° | 117.3° |
N09 | C08 | H081 | 125.3° | 123.0° |
C28 | C03 | O02 | 121.8° | 120.1° |
C03 | C28 | H281 | 120.3° | 120.0° |
C07 | S17 | C10 | 103.4° | 90.4° |
C03 | O02 | C01 | 117.1° | 117.0° |
N09 | C10 | S17 | 110.3° | 110.5° |
N09 | C10 | C11 | 130.7° | 124.8° |
S17 | C10 | C11 | 116.8° | 124.8° |
O02 | C01 | H011 | 109.5° | 109.5° |
O02 | C01 | H012 | 109.4° | 109.4° |
O02 | C01 | H013 | 109.5° | 109.4° |
C10 | C11 | C16 | 122.3° | 120.6° |
C10 | C11 | C12 | 118.1° | 120.6° |
C16 | C11 | C12 | 119.6° | 118.9° |
C11 | C16 | N15 | 121.1° | 120.6° |
C11 | C16 | H161 | 119.5° | 119.7° |
C11 | C12 | C13 | 120.0° | 118.3° |
C11 | C12 | H121 | 120.0° | 120.8° |
C16 | N15 | C14 | 120.4° | 121.9° |
N15 | C16 | H161 | 119.4° | 119.7° |
C12 | C13 | C14 | 119.3° | 119.3° |
C12 | C13 | H131 | 120.4° | 120.4° |
C13 | C12 | H121 | 120.0° | 120.9° |
N15 | C14 | C13 | 119.6° | 121.1° |
N15 | C14 | H141 | 120.2° | 119.5° |
C14 | C13 | H131 | 120.3° | 120.3° |
C13 | C14 | H141 | 120.2° | 119.4° |
H241 | C24 | H242 | 109.5° | 109.5° |
H261 | C26 | H262 | 109.4° | 109.4° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.4° |
H232 | C23 | H231 | 109.5° | 109.5° |
H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C24 | C23 | H241 | 120.2° | 120.0° |
O25 | C24 | C23 | H242 | 120.2° | 119.9° |
O25 | C24 | C23 | N22 | 52.0° | 56.8° |
C24 | O25 | C26 | C27 | 59.2° | 58.6° |
O25 | C24 | H241 | H242 | 119.4° | 120.1° |
C24 | O25 | C26 | H261 | 179.4° | 178.6° |
C24 | O25 | C26 | H262 | 61.0° | 61.3° |
O25 | C24 | C23 | H232 | 172.3° | 176.8° |
O25 | C24 | C23 | H231 | 68.3° | 63.1° |
C23 | C24 | O25 | C26 | 64.9° | 58.6° |
C24 | C23 | N22 | H232 | 120.3° | 120.0° |
C24 | C23 | N22 | H231 | 120.3° | 119.9° |
C24 | C23 | N22 | C27 | 37.6° | 58.5° |
C24 | C23 | N22 | C21 | 176.5° | 177.6° |
C23 | C24 | H241 | H242 | 119.5° | 120.0° |
C24 | C23 | H232 | H231 | 119.2° | 120.1° |
O25 | C26 | C27 | H261 | 120.2° | 120.0° |
O25 | C26 | C27 | H262 | 120.2° | 120.0° |
O25 | C26 | C27 | N22 | 42.7° | 56.8° |
C26 | O25 | C24 | H241 | 55.3° | 178.6° |
C26 | O25 | C24 | H242 | 174.9° | 61.3° |
O25 | C26 | H261 | H262 | 119.4° | 120.1° |
O25 | C26 | C27 | H272 | 78.0° | 63.1° |
O25 | C26 | C27 | H271 | 163.5° | 176.8° |
C23 | N22 | C21 | C20 | 32.2° | 123.7° |
C23 | N22 | C27 | C26 | 33.8° | 58.5° |
C23 | N22 | C27 | C21 | 146.0° | 123.9° |
C23 | N22 | C21 | C28 | 149.7° | 56.3° |
N22 | C23 | C24 | H241 | 68.2° | 176.8° |
N22 | C23 | C24 | H242 | 172.1° | 63.2° |
N22 | C23 | H232 | H231 | 119.1° | 120.1° |
C23 | N22 | C27 | H272 | 87.0° | 61.4° |
C23 | N22 | C27 | H271 | 154.5° | 178.5° |
C19 | C20 | C21 | H201 | 180.0° | 179.8° |
C20 | C19 | C04 | H191 | 180.0° | 180.0° |
C19 | C20 | C21 | N22 | 179.2° | 180.0° |
C19 | C20 | C21 | C28 | 1.1° | 0.0° |
C20 | C19 | C04 | N05 | 179.5° | 180.0° |
C20 | C19 | C04 | C03 | 0.8° | 0.0° |
C21 | C20 | C19 | C04 | 0.8° | 0.0° |
C20 | C21 | N22 | C27 | 114.5° | 0.1° |
C20 | C21 | N22 | C28 | 178.1° | 179.9° |
C20 | C21 | C28 | C03 | 1.4° | 0.0° |
C20 | C21 | C28 | H281 | 178.7° | 180.0° |
C21 | C20 | C19 | H191 | 179.2° | 180.0° |
O18 | C06 | N05 | C07 | 179.4° | 180.0° |
O18 | C06 | N05 | C04 | 1.5° | 5.5° |
O18 | C06 | C07 | C08 | 8.3° | 0.2° |
O18 | C06 | C07 | S17 | 168.0° | 179.9° |
O18 | C06 | N05 | H051 | 178.5° | 174.5° |
C19 | C04 | N05 | C06 | 6.4° | 24.8° |
C19 | C04 | N05 | C03 | 178.8° | 179.9° |
C19 | C04 | C03 | C28 | 1.1° | 0.0° |
C19 | C04 | C03 | O02 | 179.6° | 180.0° |
C04 | C19 | C20 | H201 | 179.1° | 179.8° |
C19 | C04 | N05 | H051 | 173.6° | 155.2° |
C26 | C27 | N22 | H272 | 120.7° | 119.9° |
C26 | C27 | N22 | H271 | 120.7° | 120.0° |
C26 | C27 | N22 | C21 | 179.7° | 177.6° |
C27 | C26 | H261 | H262 | 119.4° | 120.1° |
C26 | C27 | H272 | H271 | 117.7° | 120.1° |
C27 | N22 | C21 | C28 | 63.5° | 180.0° |
N22 | C27 | C26 | H261 | 163.0° | 176.8° |
N22 | C27 | C26 | H262 | 77.5° | 63.2° |
C27 | N22 | C23 | H232 | 157.9° | 178.5° |
C27 | N22 | C23 | H231 | 82.6° | 61.4° |
N22 | C27 | H272 | H271 | 117.7° | 120.1° |
N22 | C21 | C28 | C03 | 179.5° | 180.0° |
N22 | C21 | C20 | H201 | 0.8° | 0.2° |
N22 | C21 | C28 | H281 | 0.6° | 0.1° |
C21 | N22 | C23 | H232 | 56.2° | 57.6° |
C21 | N22 | C23 | H231 | 63.2° | 62.5° |
C21 | N22 | C27 | H272 | 59.0° | 62.5° |
C21 | N22 | C27 | H271 | 59.5° | 57.6° |
C21 | C28 | C03 | C04 | 1.3° | 0.0° |
C21 | C28 | C03 | H281 | 180.0° | 180.0° |
C21 | C28 | C03 | O02 | 179.3° | 180.0° |
C28 | C21 | C20 | H201 | 178.8° | 179.8° |
C06 | N05 | C04 | H051 | 180.0° | 180.0° |
C06 | N05 | C04 | C03 | 174.8° | 155.2° |
N05 | C06 | C07 | C08 | 172.3° | 179.8° |
N05 | C06 | C07 | S17 | 11.4° | 0.1° |
C07 | C06 | N05 | C04 | 179.1° | 174.5° |
C06 | C07 | C08 | S17 | 176.6° | 179.8° |
C06 | C07 | C08 | N09 | 177.6° | 179.9° |
C06 | C07 | S17 | C10 | 172.5° | 180.0° |
C07 | C06 | N05 | H051 | 0.9° | 5.5° |
C06 | C07 | C08 | H081 | 2.4° | 0.1° |
N05 | C04 | C03 | C28 | 179.9° | 180.0° |
N05 | C04 | C03 | O02 | 0.7° | 0.1° |
N05 | C04 | C19 | H191 | 0.5° | 0.0° |
C04 | C03 | C28 | O02 | 179.4° | 179.9° |
C04 | C03 | O02 | C01 | 173.7° | 180.0° |
C04 | C03 | C28 | H281 | 178.7° | 179.9° |
C03 | C04 | N05 | H051 | 5.2° | 24.8° |
C03 | C04 | C19 | H191 | 179.2° | 180.0° |
C07 | C08 | N09 | H081 | 180.0° | 180.0° |
C07 | C08 | N09 | C10 | 7.1° | 0.0° |
C08 | C07 | S17 | C10 | 4.7° | 0.2° |
N09 | C08 | C07 | S17 | 1.0° | 0.2° |
C08 | N09 | C10 | S17 | 10.2° | 0.2° |
C08 | N09 | C10 | C11 | 172.7° | 180.0° |
C28 | C03 | O02 | C01 | 5.7° | 0.0° |
C07 | S17 | C10 | N09 | 9.4° | 0.2° |
C07 | S17 | C10 | C11 | 174.6° | 180.0° |
S17 | C07 | C08 | H081 | 179.0° | 179.9° |
O02 | C03 | C28 | H281 | 0.7° | 0.0° |
C03 | O02 | C01 | H011 | 180.0° | 179.9° |
C03 | O02 | C01 | H012 | 60.0° | 60.0° |
C03 | O02 | C01 | H013 | 60.0° | 59.9° |
N09 | C10 | S17 | C11 | 165.2° | 179.8° |
N09 | C10 | C11 | C16 | 23.7° | 180.0° |
N09 | C10 | C11 | C12 | 157.1° | 0.9° |
C10 | N09 | C08 | H081 | 172.9° | 180.0° |
S17 | C10 | C11 | C16 | 174.7° | 0.2° |
S17 | C10 | C11 | C12 | 4.5° | 178.9° |
O02 | C01 | H011 | H012 | 120.0° | 120.0° |
O02 | C01 | H011 | H013 | 120.0° | 120.0° |
O02 | C01 | H012 | H013 | 120.0° | 119.9° |
C10 | C11 | C16 | C12 | 179.2° | 179.1° |
C10 | C11 | C16 | N15 | 179.7° | 179.9° |
C10 | C11 | C12 | C13 | 179.8° | 179.7° |
C10 | C11 | C12 | H121 | 0.2° | 0.3° |
C10 | C11 | C16 | H161 | 0.3° | 0.9° |
C11 | C16 | N15 | H161 | 180.0° | 179.2° |
C16 | C11 | C12 | C13 | 0.5° | 0.6° |
C11 | C16 | N15 | C14 | 0.3° | 0.6° |
C16 | C11 | C12 | H121 | 179.5° | 179.4° |
C12 | C11 | C16 | N15 | 0.4° | 0.8° |
C11 | C12 | C13 | H121 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.5° | 0.1° |
C11 | C12 | C13 | H131 | 179.5° | 179.7° |
C12 | C11 | C16 | H161 | 179.6° | 180.0° |
C16 | N15 | C14 | C13 | 0.3° | 0.1° |
C16 | N15 | C14 | H141 | 179.7° | 179.9° |
C12 | C13 | C14 | N15 | 0.4° | 0.2° |
C12 | C13 | C14 | H131 | 180.0° | 179.8° |
C12 | C13 | C14 | H141 | 179.6° | 179.7° |
N15 | C14 | C13 | H141 | 180.0° | 179.9° |
N15 | C14 | C13 | H131 | 179.6° | 180.0° |
C14 | N15 | C16 | H161 | 179.7° | 179.8° |
C14 | C13 | C12 | H121 | 179.5° | 179.9° |
H131 | C13 | C12 | H121 | 0.5° | 0.3° |
H131 | C13 | C14 | H141 | 0.4° | 0.1° |
H201 | C20 | C19 | H191 | 0.9° | 0.2° |
H241 | C24 | C23 | H232 | 52.1° | 63.2° |
H241 | C24 | C23 | H231 | 171.6° | 56.9° |
H242 | C24 | C23 | H232 | 67.6° | 56.8° |
H242 | C24 | C23 | H231 | 51.9° | 177.0° |
H261 | C26 | C27 | H272 | 42.2° | 56.9° |
H261 | C26 | C27 | H271 | 76.3° | 63.2° |
H262 | C26 | C27 | H272 | 161.8° | 176.9° |
H262 | C26 | C27 | H271 | 43.3° | 56.8° |
H011 | C01 | H012 | H013 | 120.0° | 120.0° |