ZMX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
C07 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
C07 | C05 | sing | 1.48Å | 1.53Å | |
C12 | C13 | sing | 1.47Å | 1.52Å | |
C05 | O06 | doub | 1.22Å | 1.18Å | |
C05 | N04 | sing | 1.35Å | 1.44Å | |
C13 | N14 | doub | 1.32Å | 1.36Å | Aromatic |
C13 | O17 | sing | 1.35Å | 1.33Å | Aromatic |
N04 | C03 | sing | 1.41Å | 1.46Å | |
N14 | C15 | sing | 1.34Å | 1.34Å | Aromatic |
O26 | C25 | doub | 1.22Å | 1.18Å | |
O17 | C16 | sing | 1.35Å | 1.30Å | Aromatic |
C03 | C25 | sing | 1.46Å | 1.47Å | |
C03 | C02 | doub | 1.35Å | 1.47Å | |
C25 | N27 | sing | 1.35Å | 1.46Å | |
C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
C16 | C18 | sing | 1.48Å | 1.53Å | |
C33 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C33 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C02 | N34 | sing | 1.37Å | 1.47Å | |
N27 | C28 | sing | 1.40Å | 1.46Å | |
N27 | N34 | sing | 1.40Å | 1.48Å | |
C24 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
C28 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
N34 | C35 | sing | 1.46Å | 1.45Å | |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.51Å | 1.53Å | |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C22 | H223 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C24 | H241 | 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 | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C23 | H231 | sing | 1.08Å | 1.08Å | |
C29 | H291 | sing | 1.08Å | 1.08Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
C32 | H321 | sing | 1.08Å | 1.08Å | |
C33 | H331 | sing | 1.08Å | 1.08Å | |
C35 | H352 | sing | 1.09Å | 1.10Å | |
C35 | H353 | sing | 1.09Å | 1.10Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
N04 | H041 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C09 | C08 | 119.6° | 120.5° |
C09 | C10 | C11 | 120.8° | 120.5° |
C09 | C10 | H101 | 119.6° | 119.8° |
C10 | C09 | H091 | 120.2° | 119.8° |
C09 | C08 | C07 | 119.7° | 120.0° |
C09 | C08 | H081 | 120.1° | 120.0° |
C08 | C09 | H091 | 120.2° | 119.8° |
C10 | C11 | C12 | 120.0° | 120.0° |
C11 | C10 | H101 | 119.6° | 119.7° |
C10 | C11 | H111 | 120.0° | 120.0° |
C08 | C07 | C12 | 120.8° | 119.6° |
C08 | C07 | C05 | 120.7° | 120.2° |
C07 | C08 | H081 | 120.2° | 120.0° |
C11 | C12 | C07 | 119.1° | 119.5° |
C11 | C12 | C13 | 120.2° | 120.2° |
C12 | C11 | H111 | 120.0° | 120.0° |
C12 | C07 | C05 | 118.5° | 120.2° |
C07 | C12 | C13 | 120.6° | 120.2° |
C07 | C05 | O06 | 124.6° | 120.0° |
C07 | C05 | N04 | 113.3° | 120.0° |
C12 | C13 | N14 | 129.5° | 125.6° |
C12 | C13 | O17 | 124.1° | 125.6° |
O06 | C05 | N04 | 122.1° | 120.0° |
C05 | N04 | C03 | 122.0° | 120.0° |
C05 | N04 | H041 | 119.0° | 120.0° |
N14 | C13 | O17 | 106.4° | 108.8° |
C13 | N14 | C15 | 108.2° | 108.9° |
C13 | O17 | C16 | 110.3° | 107.7° |
N04 | C03 | C25 | 127.3° | 126.4° |
N04 | C03 | C02 | 123.2° | 126.4° |
C03 | N04 | H041 | 119.0° | 120.0° |
N14 | C15 | C16 | 106.7° | 107.7° |
N14 | C15 | H151 | 126.6° | 126.1° |
O26 | C25 | C03 | 128.3° | 126.5° |
O26 | C25 | N27 | 125.0° | 126.6° |
O17 | C16 | C15 | 108.2° | 106.9° |
O17 | C16 | C18 | 121.3° | 126.5° |
C25 | C03 | C02 | 109.4° | 107.2° |
C03 | C25 | N27 | 106.8° | 106.9° |
C03 | C02 | C01 | 125.5° | 125.7° |
C03 | C02 | N34 | 107.2° | 108.6° |
C25 | N27 | C28 | 122.0° | 125.9° |
C25 | N27 | N34 | 109.0° | 108.1° |
C15 | C16 | C18 | 130.5° | 126.5° |
C16 | C15 | H151 | 126.7° | 126.2° |
C16 | C18 | C24 | 115.5° | 120.2° |
C16 | C18 | C19 | 123.3° | 120.1° |
C32 | C33 | C28 | 120.0° | 119.9° |
C33 | C32 | C31 | 119.6° | 120.0° |
C33 | C32 | H321 | 120.2° | 119.9° |
C32 | C33 | H331 | 120.0° | 120.0° |
C33 | C28 | N27 | 119.9° | 120.1° |
C33 | C28 | C29 | 120.3° | 119.9° |
C28 | C33 | H331 | 120.0° | 120.1° |
C01 | C02 | N34 | 127.3° | 125.7° |
C02 | C01 | H011 | 109.5° | 109.5° |
C02 | C01 | H012 | 109.4° | 109.4° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | N34 | N27 | 107.6° | 109.1° |
C02 | N34 | C35 | 124.6° | 125.4° |
C28 | N27 | N34 | 129.0° | 126.0° |
N27 | C28 | C29 | 119.8° | 120.1° |
N27 | N34 | C35 | 127.8° | 125.5° |
C18 | C24 | C23 | 119.2° | 119.9° |
C24 | C18 | C19 | 121.1° | 119.7° |
C18 | C24 | H241 | 120.4° | 120.0° |
C24 | C23 | C21 | 120.1° | 120.1° |
C23 | C24 | H241 | 120.4° | 120.1° |
C24 | C23 | H231 | 120.0° | 119.9° |
C32 | C31 | C30 | 120.5° | 120.2° |
C32 | C31 | H311 | 119.7° | 119.9° |
C31 | C32 | H321 | 120.2° | 120.0° |
C18 | C19 | C20 | 119.6° | 119.8° |
C18 | C19 | H191 | 120.2° | 120.1° |
C28 | C29 | C30 | 119.8° | 119.9° |
C28 | C29 | H291 | 120.1° | 120.1° |
N34 | C35 | H352 | 109.5° | 109.5° |
N34 | C35 | H353 | 109.4° | 109.4° |
N34 | C35 | H351 | 109.5° | 109.5° |
C31 | C30 | C29 | 119.8° | 120.1° |
C31 | C30 | H301 | 120.1° | 120.0° |
C30 | C31 | H311 | 119.7° | 119.9° |
C23 | C21 | C20 | 120.8° | 120.3° |
C23 | C21 | C22 | 118.6° | 119.8° |
C21 | C23 | H231 | 120.0° | 120.0° |
C30 | C29 | H291 | 120.1° | 120.0° |
C29 | C30 | H301 | 120.1° | 119.9° |
C19 | C20 | C21 | 119.2° | 120.2° |
C19 | C20 | H201 | 120.4° | 119.9° |
C20 | C19 | H191 | 120.2° | 120.0° |
C20 | C21 | C22 | 120.7° | 119.8° |
C21 | C20 | H201 | 120.4° | 119.9° |
C21 | C22 | H223 | 109.5° | 109.5° |
C21 | C22 | H221 | 109.5° | 109.5° |
C21 | C22 | H222 | 109.5° | 109.5° |
H223 | C22 | H221 | 109.5° | 109.4° |
H223 | C22 | H222 | 109.5° | 109.5° |
H221 | C22 | H222 | 109.4° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.4° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.5° |
H352 | C35 | H353 | 109.4° | 109.4° |
H352 | C35 | H351 | 109.5° | 109.5° |
H353 | C35 | H351 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C09 | C08 | H091 | 180.0° | 179.9° |
C09 | C10 | C11 | H101 | 180.0° | 179.8° |
C10 | C09 | C08 | C07 | 1.2° | 0.6° |
C09 | C10 | C11 | C12 | 0.4° | 0.3° |
C10 | C09 | C08 | H081 | 178.8° | 179.7° |
C09 | C10 | C11 | H111 | 179.6° | 179.7° |
C08 | C09 | C10 | C11 | 0.4° | 0.0° |
C09 | C08 | C07 | H081 | 180.0° | 179.1° |
C09 | C08 | C07 | C12 | 1.1° | 0.9° |
C09 | C08 | C07 | C05 | 178.7° | 179.8° |
C08 | C09 | C10 | H101 | 179.6° | 179.8° |
C10 | C11 | C12 | H111 | 180.0° | 180.0° |
C10 | C11 | C12 | C07 | 0.5° | 0.0° |
C10 | C11 | C12 | C13 | 178.6° | 179.5° |
C11 | C10 | C09 | H091 | 179.5° | 179.9° |
C08 | C07 | C12 | C11 | 0.3° | 0.6° |
C08 | C07 | C12 | C05 | 177.7° | 179.4° |
C08 | C07 | C12 | C13 | 177.8° | 180.0° |
C08 | C07 | C05 | O06 | 77.9° | 174.4° |
C08 | C07 | C05 | N04 | 102.6° | 5.7° |
C07 | C08 | C09 | H091 | 178.8° | 179.4° |
C11 | C12 | C07 | C13 | 178.1° | 179.4° |
C11 | C12 | C07 | C05 | 177.9° | 180.0° |
C11 | C12 | C13 | N14 | 22.5° | 57.1° |
C11 | C12 | C13 | O17 | 159.1° | 122.5° |
C12 | C11 | C10 | H101 | 179.6° | 179.9° |
C12 | C07 | C05 | O06 | 104.5° | 5.0° |
C12 | C07 | C05 | N04 | 75.0° | 175.0° |
C07 | C12 | C13 | N14 | 155.6° | 123.4° |
C07 | C12 | C13 | O17 | 22.9° | 56.9° |
C12 | C07 | C08 | H081 | 178.9° | 180.0° |
C07 | C12 | C11 | H111 | 179.5° | 180.0° |
C05 | C07 | C12 | C13 | 0.2° | 0.6° |
C07 | C05 | O06 | N04 | 179.4° | 180.0° |
C07 | C05 | N04 | C03 | 178.9° | 175.0° |
C05 | C07 | C08 | H081 | 1.3° | 0.6° |
C07 | C05 | N04 | H041 | 1.1° | 5.0° |
C12 | C13 | N14 | O17 | 178.7° | 179.7° |
C12 | C13 | N14 | C15 | 177.8° | 179.7° |
C12 | C13 | O17 | C16 | 177.0° | 179.7° |
C13 | C12 | C11 | H111 | 1.4° | 0.6° |
O06 | C05 | N04 | C03 | 0.6° | 5.0° |
O06 | C05 | N04 | H041 | 179.4° | 174.9° |
C05 | N04 | C03 | H041 | 180.0° | 180.0° |
C05 | N04 | C03 | C25 | 51.9° | 58.6° |
C05 | N04 | C03 | C02 | 126.3° | 121.5° |
N14 | C13 | O17 | C16 | 1.8° | 0.0° |
C13 | N14 | C15 | C16 | 0.2° | 0.0° |
C13 | N14 | C15 | H151 | 179.8° | 180.0° |
O17 | C13 | N14 | C15 | 0.9° | 0.0° |
C13 | O17 | C16 | C15 | 1.9° | 0.0° |
C13 | O17 | C16 | C18 | 178.8° | 180.0° |
N04 | C03 | C25 | O26 | 1.0° | 0.1° |
N04 | C03 | C25 | C02 | 178.4° | 179.9° |
N04 | C03 | C25 | N27 | 179.6° | 180.0° |
N04 | C03 | C02 | C01 | 1.8° | 0.1° |
N04 | C03 | C02 | N34 | 179.6° | 179.8° |
N14 | C15 | C16 | O17 | 1.3° | 0.0° |
N14 | C15 | C16 | H151 | 180.0° | 180.0° |
N14 | C15 | C16 | C18 | 179.5° | 180.0° |
O26 | C25 | C03 | N27 | 179.4° | 180.0° |
O26 | C25 | C03 | C02 | 179.4° | 180.0° |
O26 | C25 | N27 | C28 | 0.9° | 0.1° |
O26 | C25 | N27 | N34 | 179.7° | 179.8° |
O17 | C16 | C15 | C18 | 179.2° | 180.0° |
O17 | C16 | C18 | C24 | 5.8° | 0.0° |
O17 | C16 | C18 | C19 | 170.8° | 179.7° |
O17 | C16 | C15 | H151 | 178.7° | 180.0° |
C25 | C03 | C02 | C01 | 179.7° | 180.0° |
C25 | C03 | C02 | N34 | 1.1° | 0.3° |
C03 | C25 | N27 | C28 | 178.5° | 180.0° |
C03 | C25 | N27 | N34 | 0.8° | 0.2° |
C25 | C03 | N04 | H041 | 128.2° | 121.4° |
C02 | C03 | C25 | N27 | 1.2° | 0.1° |
C03 | C02 | C01 | N34 | 178.3° | 179.6° |
C03 | C02 | N34 | N27 | 0.6° | 0.4° |
C03 | C02 | N34 | C35 | 179.2° | 179.8° |
C03 | C02 | C01 | H011 | 180.0° | 89.7° |
C03 | C02 | C01 | H012 | 60.0° | 30.4° |
C03 | C02 | C01 | H013 | 60.0° | 150.3° |
C02 | C03 | N04 | H041 | 53.6° | 58.5° |
C25 | N27 | C28 | C33 | 33.2° | 134.3° |
C25 | N27 | N34 | C02 | 0.2° | 0.4° |
C25 | N27 | C28 | N34 | 179.2° | 179.8° |
C25 | N27 | C28 | C29 | 144.6° | 46.1° |
C25 | N27 | N34 | C35 | 179.9° | 179.8° |
C15 | C16 | C18 | C24 | 173.3° | 180.0° |
C15 | C16 | C18 | C19 | 10.1° | 0.3° |
C16 | C18 | C24 | C19 | 176.8° | 179.8° |
C16 | C18 | C24 | C23 | 179.4° | 180.0° |
C16 | C18 | C19 | C20 | 178.7° | 179.8° |
C18 | C16 | C15 | H151 | 0.5° | 0.0° |
C16 | C18 | C24 | H241 | 0.5° | 0.2° |
C16 | C18 | C19 | H191 | 1.3° | 0.3° |
C32 | C33 | C28 | H331 | 180.0° | 179.8° |
C32 | C33 | C28 | N27 | 179.6° | 179.7° |
C33 | C32 | C31 | H321 | 180.0° | 180.0° |
C32 | C33 | C28 | C29 | 1.8° | 0.1° |
C33 | C32 | C31 | C30 | 0.2° | 0.1° |
C33 | C32 | C31 | H311 | 179.8° | 180.0° |
C33 | C28 | N27 | C29 | 177.8° | 179.6° |
C33 | C28 | N27 | N34 | 147.6° | 45.9° |
C28 | C33 | C32 | C31 | 0.9° | 0.1° |
C33 | C28 | C29 | C30 | 2.0° | 0.0° |
C33 | C28 | C29 | H291 | 178.0° | 179.9° |
C28 | C33 | C32 | H321 | 179.1° | 179.9° |
C01 | C02 | N34 | N27 | 179.2° | 179.9° |
C01 | C02 | N34 | C35 | 0.6° | 0.1° |
C02 | C01 | H011 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H013 | 120.0° | 120.0° |
C02 | C01 | H012 | H013 | 120.0° | 120.0° |
C02 | N34 | N27 | C28 | 179.1° | 179.8° |
C02 | N34 | N27 | C35 | 179.8° | 179.8° |
N34 | C02 | C01 | H011 | 1.7° | 90.0° |
N34 | C02 | C01 | H012 | 118.3° | 150.0° |
N34 | C02 | C01 | H013 | 121.6° | 30.0° |
C02 | N34 | C35 | H352 | 180.0° | 5.1° |
C02 | N34 | C35 | H353 | 60.0° | 114.9° |
C02 | N34 | C35 | H351 | 60.0° | 125.1° |
C28 | N27 | N34 | C35 | 0.7° | 0.0° |
N27 | C28 | C29 | C30 | 179.8° | 179.7° |
N27 | C28 | C29 | H291 | 0.2° | 0.3° |
N27 | C28 | C33 | H331 | 0.4° | 0.4° |
N34 | N27 | C28 | C29 | 34.6° | 133.7° |
N27 | N34 | C35 | H352 | 0.2° | 175.1° |
N27 | N34 | C35 | H353 | 119.7° | 64.9° |
N27 | N34 | C35 | H351 | 120.3° | 55.1° |
C18 | C24 | C23 | H241 | 180.0° | 179.8° |
C18 | C24 | C23 | C21 | 1.7° | 0.3° |
C24 | C18 | C19 | C20 | 2.2° | 0.0° |
C24 | C18 | C19 | H191 | 177.8° | 179.9° |
C18 | C24 | C23 | H231 | 178.3° | 179.9° |
C23 | C24 | C18 | C19 | 2.7° | 0.3° |
C24 | C23 | C21 | H231 | 180.0° | 179.6° |
C24 | C23 | C21 | C20 | 0.2° | 0.1° |
C24 | C23 | C21 | C22 | 179.8° | 180.0° |
C32 | C31 | C30 | H311 | 180.0° | 179.9° |
C32 | C31 | C30 | C29 | 0.4° | 0.0° |
C32 | C31 | C30 | H301 | 179.6° | 179.9° |
C31 | C32 | C33 | H331 | 179.1° | 180.0° |
C18 | C19 | C20 | H191 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.7° | 0.2° |
C18 | C19 | C20 | H201 | 179.3° | 180.0° |
C19 | C18 | C24 | H241 | 177.3° | 180.0° |
C28 | C29 | C30 | C31 | 1.3° | 0.0° |
C28 | C29 | C30 | H291 | 180.0° | 180.0° |
C28 | C29 | C30 | H301 | 178.7° | 180.0° |
C29 | C28 | C33 | H331 | 178.2° | 179.9° |
N34 | C35 | H352 | H353 | 120.0° | 120.0° |
N34 | C35 | H352 | H351 | 120.0° | 120.0° |
N34 | C35 | H353 | H351 | 120.0° | 120.0° |
C31 | C30 | C29 | H301 | 180.0° | 180.0° |
C31 | C30 | C29 | H291 | 178.7° | 180.0° |
C30 | C31 | C32 | H321 | 179.8° | 180.0° |
C23 | C21 | C20 | C19 | 0.3° | 0.1° |
C23 | C21 | C20 | C22 | 179.9° | 179.9° |
C23 | C21 | C20 | H201 | 179.7° | 180.0° |
C23 | C21 | C22 | H223 | 90.1° | 89.9° |
C23 | C21 | C22 | H221 | 149.9° | 30.0° |
C23 | C21 | C22 | H222 | 30.0° | 150.0° |
C21 | C23 | C24 | H241 | 178.3° | 179.9° |
C29 | C30 | C31 | H311 | 179.6° | 180.0° |
C19 | C20 | C21 | H201 | 180.0° | 179.8° |
C19 | C20 | C21 | C22 | 179.6° | 179.8° |
C20 | C21 | C22 | H223 | 90.0° | 90.0° |
C20 | C21 | C22 | H221 | 30.0° | 150.0° |
C20 | C21 | C22 | H222 | 149.9° | 30.0° |
C21 | C20 | C19 | H191 | 179.3° | 179.7° |
C20 | C21 | C23 | H231 | 179.8° | 179.7° |
C22 | C21 | C20 | H201 | 0.4° | 0.0° |
C21 | C22 | H223 | H221 | 120.0° | 120.0° |
C21 | C22 | H223 | H222 | 120.0° | 120.0° |
C21 | C22 | H221 | H222 | 120.0° | 120.0° |
C22 | C21 | C23 | H231 | 0.2° | 0.3° |
H101 | C10 | C09 | H091 | 0.5° | 0.3° |
H101 | C10 | C11 | H111 | 0.4° | 0.1° |
H201 | C20 | C19 | H191 | 0.7° | 0.1° |
H223 | C22 | H221 | H222 | 120.0° | 120.0° |
H241 | C24 | C23 | H231 | 1.7° | 0.3° |
H011 | C01 | H012 | H013 | 119.9° | 120.0° |
H081 | C08 | C09 | H091 | 1.2° | 0.2° |
H291 | C29 | C30 | H301 | 1.3° | 0.1° |
H301 | C30 | C31 | H311 | 0.4° | 0.0° |
H311 | C31 | C32 | H321 | 0.2° | 0.0° |
H321 | C32 | C33 | H331 | 0.9° | 0.1° |
H352 | C35 | H353 | H351 | 120.0° | 120.0° |