9ZL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F10 | C07 | sing | 1.40Å | 1.36Å | |
F09 | C07 | sing | 1.40Å | 1.36Å | |
C07 | F08 | sing | 1.40Å | 1.37Å | |
C07 | C06 | sing | 1.51Å | 1.52Å | |
N01 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.32Å | Aromatic |
CL1 | C22 | sing | 1.74Å | 1.78Å | |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | C26 | sing | 1.53Å | 1.53Å | |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
C26 | O25 | sing | 1.43Å | 1.41Å | |
C26 | C27 | sing | 1.53Å | 1.53Å | |
O25 | C21 | sing | 1.36Å | 1.41Å | |
C04 | N11 | sing | 1.39Å | 1.47Å | |
C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
N14 | C13 | sing | 1.31Å | 1.36Å | Aromatic |
N14 | C15 | doub | 1.30Å | 1.33Å | Aromatic |
C13 | C12 | doub | 1.34Å | 1.40Å | Aromatic |
C18 | C15 | sing | 1.48Å | 1.52Å | |
C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | S16 | sing | 1.76Å | 1.69Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
N11 | C17 | sing | 1.46Å | 1.47Å | |
C12 | S16 | sing | 1.76Å | 1.69Å | Aromatic |
C12 | C17 | sing | 1.51Å | 1.53Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H273 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F10 | C07 | F09 | 108.5° | 109.5° |
F10 | C07 | F08 | 110.9° | 109.5° |
F10 | C07 | C06 | 108.8° | 109.5° |
F09 | C07 | F08 | 110.6° | 109.4° |
F09 | C07 | C06 | 110.5° | 109.5° |
F08 | C07 | C06 | 107.6° | 109.5° |
C07 | C06 | N01 | 118.2° | 119.6° |
C07 | C06 | C05 | 121.5° | 119.6° |
C06 | N01 | C02 | 121.7° | 121.9° |
N01 | C06 | C05 | 120.3° | 120.8° |
N01 | C02 | C03 | 120.9° | 120.8° |
N01 | C02 | H021 | 119.6° | 119.6° |
CL1 | C22 | C23 | 117.2° | 120.0° |
CL1 | C22 | C21 | 123.2° | 119.9° |
C06 | C05 | C04 | 120.4° | 119.1° |
C06 | C05 | H051 | 119.8° | 120.4° |
C02 | C03 | C04 | 120.3° | 119.1° |
C03 | C02 | H021 | 119.6° | 119.6° |
C02 | C03 | H031 | 119.9° | 120.4° |
C28 | C26 | O25 | 111.1° | 109.4° |
C28 | C26 | C27 | 111.1° | 109.5° |
C28 | C26 | H261 | 108.7° | 109.5° |
C26 | C28 | H283 | 109.5° | 109.4° |
C26 | C28 | H282 | 109.5° | 109.5° |
C26 | C28 | H281 | 109.5° | 109.5° |
C05 | C04 | C03 | 116.5° | 118.3° |
C05 | C04 | N11 | 121.8° | 120.9° |
C04 | C05 | H051 | 119.8° | 120.5° |
C23 | C22 | C21 | 119.7° | 120.1° |
C22 | C23 | C18 | 120.5° | 119.9° |
C22 | C23 | H231 | 119.7° | 120.1° |
C22 | C21 | O25 | 119.6° | 119.9° |
C22 | C21 | C20 | 119.5° | 120.1° |
C03 | C04 | N11 | 121.7° | 120.9° |
C04 | C03 | H031 | 119.8° | 120.5° |
C23 | C18 | C15 | 114.5° | 120.1° |
C23 | C18 | C19 | 121.1° | 119.8° |
C18 | C23 | H231 | 119.8° | 120.0° |
O25 | C26 | C27 | 106.7° | 109.5° |
C26 | O25 | C21 | 115.0° | 117.0° |
O25 | C26 | H261 | 110.4° | 109.4° |
C27 | C26 | H261 | 108.7° | 109.5° |
C26 | C27 | H271 | 109.5° | 109.5° |
C26 | C27 | H273 | 109.5° | 109.5° |
C26 | C27 | H272 | 109.5° | 109.5° |
O25 | C21 | C20 | 120.9° | 119.9° |
C04 | N11 | C17 | 122.4° | 120.0° |
C04 | N11 | H111 | 106.1° | 120.0° |
C21 | C20 | C19 | 120.7° | 120.1° |
C21 | C20 | H201 | 119.6° | 119.9° |
C13 | N14 | C15 | 115.1° | 117.0° |
N14 | C13 | C12 | 115.1° | 115.9° |
N14 | C13 | H131 | 122.4° | 122.0° |
N14 | C15 | C18 | 124.0° | 125.5° |
N14 | C15 | S16 | 108.3° | 109.1° |
C13 | C12 | S16 | 105.2° | 108.3° |
C13 | C12 | C17 | 126.2° | 125.9° |
C12 | C13 | H131 | 122.4° | 122.1° |
C15 | C18 | C19 | 124.3° | 120.1° |
C18 | C15 | S16 | 127.7° | 125.5° |
C18 | C19 | C20 | 118.5° | 120.0° |
C18 | C19 | H191 | 120.8° | 120.0° |
C15 | S16 | C12 | 96.3° | 89.8° |
C19 | C20 | H201 | 119.7° | 120.0° |
C20 | C19 | H191 | 120.7° | 120.0° |
N11 | C17 | C12 | 109.6° | 109.5° |
N11 | C17 | H171 | 109.5° | 109.5° |
N11 | C17 | H172 | 109.5° | 109.4° |
C17 | N11 | H111 | 106.2° | 120.0° |
S16 | C12 | C17 | 128.6° | 125.8° |
C12 | C17 | H171 | 109.5° | 109.5° |
C12 | C17 | H172 | 109.4° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H283 | C28 | H282 | 109.5° | 109.5° |
H283 | C28 | H281 | 109.4° | 109.4° |
H282 | C28 | H281 | 109.5° | 109.5° |
H271 | C27 | H273 | 109.4° | 109.5° |
H271 | C27 | H272 | 109.5° | 109.5° |
H273 | C27 | H272 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F10 | C07 | F09 | F08 | 121.8° | 120.0° |
F10 | C07 | F09 | C06 | 119.2° | 120.0° |
F10 | C07 | F08 | C06 | 118.8° | 120.0° |
F10 | C07 | C06 | N01 | 5.7° | 150.3° |
F10 | C07 | C06 | C05 | 175.1° | 30.0° |
F09 | C07 | F08 | C06 | 120.8° | 120.0° |
F09 | C07 | C06 | N01 | 124.7° | 30.3° |
F09 | C07 | C06 | C05 | 56.1° | 150.0° |
F08 | C07 | C06 | N01 | 114.4° | 89.7° |
F08 | C07 | C06 | C05 | 64.7° | 90.0° |
C07 | C06 | N01 | C05 | 179.2° | 179.7° |
C07 | C06 | N01 | C02 | 179.8° | 179.7° |
C07 | C06 | C05 | C04 | 179.7° | 180.0° |
C07 | C06 | C05 | H051 | 0.3° | 0.1° |
C06 | N01 | C02 | C03 | 0.7° | 0.6° |
N01 | C06 | C05 | C04 | 0.6° | 0.3° |
C06 | N01 | C02 | H021 | 179.3° | 179.7° |
N01 | C06 | C05 | H051 | 179.4° | 179.7° |
C02 | N01 | C06 | C05 | 0.6° | 0.6° |
N01 | C02 | C03 | H021 | 180.0° | 179.7° |
N01 | C02 | C03 | C04 | 0.8° | 0.3° |
N01 | C02 | C03 | H031 | 179.2° | 179.8° |
CL1 | C22 | C23 | C21 | 179.9° | 180.0° |
CL1 | C22 | C23 | C18 | 178.8° | 179.7° |
CL1 | C22 | C21 | O25 | 0.1° | 0.0° |
CL1 | C22 | C21 | C20 | 179.6° | 180.0° |
CL1 | C22 | C23 | H231 | 1.2° | 0.0° |
C06 | C05 | C04 | H051 | 180.0° | 179.9° |
C06 | C05 | C04 | C03 | 0.6° | 0.1° |
C06 | C05 | C04 | N11 | 179.8° | 180.0° |
C02 | C03 | C04 | C05 | 0.8° | 0.1° |
C02 | C03 | C04 | H031 | 180.0° | 179.9° |
C02 | C03 | C04 | N11 | 179.9° | 180.0° |
C28 | C26 | O25 | C27 | 121.3° | 120.0° |
C28 | C26 | O25 | H261 | 120.7° | 120.0° |
C28 | C26 | C27 | H261 | 119.6° | 120.0° |
C28 | C26 | O25 | C21 | 89.3° | 84.8° |
C26 | C28 | H283 | H282 | 120.0° | 120.0° |
C26 | C28 | H283 | H281 | 120.0° | 119.9° |
C26 | C28 | H282 | H281 | 120.0° | 120.0° |
C28 | C26 | C27 | H271 | 180.0° | 180.0° |
C28 | C26 | C27 | H273 | 60.0° | 60.0° |
C28 | C26 | C27 | H272 | 60.0° | 59.9° |
C05 | C04 | C03 | N11 | 179.2° | 180.0° |
C05 | C04 | N11 | C17 | 174.8° | 180.0° |
C05 | C04 | C03 | H031 | 179.2° | 180.0° |
C05 | C04 | N11 | H111 | 63.4° | 0.0° |
C22 | C23 | C18 | H231 | 180.0° | 179.7° |
C23 | C22 | C21 | O25 | 179.8° | 180.0° |
C23 | C22 | C21 | C20 | 0.6° | 0.0° |
C22 | C23 | C18 | C15 | 178.5° | 180.0° |
C22 | C23 | C18 | C19 | 2.4° | 0.6° |
C21 | C22 | C23 | C18 | 1.3° | 0.3° |
C22 | C21 | O25 | C26 | 126.3° | 174.6° |
C22 | C21 | O25 | C20 | 179.7° | 180.0° |
C22 | C21 | C20 | C19 | 0.9° | 0.0° |
C22 | C21 | C20 | H201 | 179.1° | 179.7° |
C21 | C22 | C23 | H231 | 178.7° | 179.9° |
C03 | C04 | N11 | C17 | 6.0° | 0.0° |
C04 | C03 | C02 | H021 | 179.2° | 180.0° |
C03 | C04 | C05 | H051 | 179.3° | 180.0° |
C03 | C04 | N11 | H111 | 115.8° | 179.9° |
C23 | C18 | C15 | N14 | 19.7° | 179.0° |
C23 | C18 | C15 | C19 | 176.0° | 179.4° |
C23 | C18 | C15 | S16 | 156.9° | 0.6° |
C23 | C18 | C19 | C20 | 2.7° | 0.6° |
C23 | C18 | C19 | H191 | 177.3° | 179.4° |
O25 | C26 | C27 | H261 | 119.1° | 120.0° |
C26 | O25 | C21 | C20 | 54.1° | 5.5° |
O25 | C26 | C28 | H283 | 180.0° | 180.0° |
O25 | C26 | C28 | H282 | 60.0° | 60.0° |
O25 | C26 | C28 | H281 | 60.0° | 60.1° |
O25 | C26 | C27 | H271 | 58.7° | 60.0° |
O25 | C26 | C27 | H273 | 178.7° | 180.0° |
O25 | C26 | C27 | H272 | 61.3° | 60.1° |
C27 | C26 | O25 | C21 | 149.4° | 155.1° |
C27 | C26 | C28 | H283 | 61.3° | 60.0° |
C27 | C26 | C28 | H282 | 178.6° | 180.0° |
C27 | C26 | C28 | H281 | 58.7° | 59.9° |
C26 | C27 | H271 | H273 | 120.0° | 120.0° |
C26 | C27 | H271 | H272 | 120.0° | 120.0° |
C26 | C27 | H273 | H272 | 120.0° | 120.0° |
O25 | C21 | C20 | C19 | 179.4° | 180.0° |
O25 | C21 | C20 | H201 | 0.6° | 0.2° |
C21 | O25 | C26 | H261 | 31.4° | 35.1° |
C04 | N11 | C17 | H111 | 121.8° | 179.9° |
C04 | N11 | C17 | C12 | 68.5° | 180.0° |
C04 | N11 | C17 | H171 | 51.5° | 60.0° |
C04 | N11 | C17 | H172 | 171.5° | 60.0° |
N11 | C04 | C03 | H031 | 0.1° | 0.1° |
N11 | C04 | C05 | H051 | 0.2° | 0.0° |
C21 | C20 | C19 | C18 | 1.9° | 0.3° |
C21 | C20 | C19 | H201 | 180.0° | 179.8° |
C21 | C20 | C19 | H191 | 178.1° | 179.7° |
N14 | C13 | C12 | H131 | 180.0° | 179.8° |
C13 | N14 | C15 | C18 | 178.0° | 179.9° |
C13 | N14 | C15 | S16 | 0.8° | 0.3° |
N14 | C13 | C12 | S16 | 0.4° | 0.2° |
N14 | C13 | C12 | C17 | 178.8° | 179.7° |
C15 | N14 | C13 | C12 | 0.8° | 0.0° |
N14 | C15 | C18 | S16 | 176.7° | 179.6° |
N14 | C15 | C18 | C19 | 164.3° | 0.4° |
N14 | C15 | S16 | C12 | 0.5° | 0.3° |
C15 | N14 | C13 | H131 | 179.3° | 179.7° |
C13 | C12 | S16 | C15 | 0.1° | 0.3° |
C13 | C12 | C17 | N11 | 85.1° | 89.9° |
C13 | C12 | S16 | C17 | 179.1° | 179.9° |
C13 | C12 | C17 | H171 | 35.0° | 150.0° |
C13 | C12 | C17 | H172 | 154.9° | 30.0° |
C15 | C18 | C19 | C20 | 178.4° | 180.0° |
C18 | C15 | S16 | C12 | 177.6° | 180.0° |
C15 | C18 | C19 | H191 | 1.6° | 0.0° |
C15 | C18 | C23 | H231 | 1.4° | 0.3° |
C19 | C18 | C15 | S16 | 19.1° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 180.0° |
C18 | C19 | C20 | H201 | 178.1° | 180.0° |
C19 | C18 | C23 | H231 | 177.6° | 179.8° |
C15 | S16 | C12 | C17 | 179.2° | 179.7° |
N11 | C17 | C12 | S16 | 93.9° | 90.0° |
N11 | C17 | C12 | H171 | 120.0° | 120.0° |
N11 | C17 | C12 | H172 | 120.0° | 119.9° |
N11 | C17 | H171 | H172 | 120.0° | 120.0° |
S16 | C12 | C13 | H131 | 179.7° | 180.0° |
S16 | C12 | C17 | H171 | 146.1° | 30.0° |
S16 | C12 | C17 | H172 | 26.1° | 150.1° |
C17 | C12 | C13 | H131 | 1.2° | 0.0° |
C12 | C17 | H171 | H172 | 119.9° | 120.0° |
C12 | C17 | N11 | H111 | 169.7° | 0.1° |
H171 | C17 | N11 | H111 | 70.2° | 119.9° |
H172 | C17 | N11 | H111 | 49.7° | 120.1° |
H201 | C20 | C19 | H191 | 1.9° | 0.0° |
H261 | C26 | C28 | H283 | 58.3° | 60.1° |
H261 | C26 | C28 | H282 | 61.8° | 60.0° |
H261 | C26 | C28 | H281 | 178.2° | 180.0° |
H261 | C26 | C27 | H271 | 60.4° | 60.0° |
H261 | C26 | C27 | H273 | 59.6° | 60.0° |
H261 | C26 | C27 | H272 | 179.6° | 180.0° |
H283 | C28 | H282 | H281 | 120.0° | 120.0° |
H021 | C02 | C03 | H031 | 0.8° | 0.1° |
H271 | C27 | H273 | H272 | 120.0° | 120.0° |