W2T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL3 | C32 | sing | 1.80Å | 1.79Å | |
C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
C02 | F34 | sing | 1.35Å | 1.36Å | |
C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C07 | sing | 1.51Å | 1.53Å | |
C07 | N08 | sing | 1.47Å | 1.45Å | |
C07 | C12 | sing | 1.53Å | 1.53Å | |
N08 | C09 | sing | 1.35Å | 1.45Å | |
C09 | C10 | sing | 1.48Å | 1.53Å | |
C09 | O11 | doub | 1.22Å | 1.19Å | |
C10 | C13 | doub | 1.40Å | 1.45Å | Aromatic |
C10 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.35Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.53Å | Aromatic |
C15 | N18 | sing | 1.39Å | 1.44Å | |
C16 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
C16 | C20 | sing | 1.48Å | 1.37Å | |
N18 | C19 | sing | 1.34Å | 1.33Å | |
C19 | C20 | sing | 1.47Å | 1.35Å | |
C19 | O21 | doub | 1.22Å | 1.40Å | |
C20 | C22 | doub | 1.38Å | 1.20Å | |
C22 | C23 | sing | 1.41Å | 1.53Å | |
C23 | N24 | sing | 1.38Å | 1.35Å | Aromatic |
C23 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
N24 | C25 | sing | 1.36Å | 1.36Å | Aromatic |
C25 | C26 | doub | 1.36Å | 1.37Å | Aromatic |
C25 | C29 | sing | 1.51Å | 1.53Å | |
C26 | C27 | sing | 1.40Å | 1.34Å | Aromatic |
C26 | N30 | sing | 1.41Å | 1.46Å | |
C27 | C28 | sing | 1.51Å | 1.53Å | |
N30 | C31 | sing | 1.35Å | 1.45Å | |
C31 | C32 | sing | 1.51Å | 1.52Å | |
C31 | O33 | doub | 1.21Å | 1.19Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C28 | H282 | sing | 1.09Å | 1.10Å | |
C28 | H283 | sing | 1.09Å | 1.10Å | |
C28 | H281 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.09Å | 1.10Å | |
C12 | H123 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C29 | H293 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
N08 | H081 | sing | 0.97Å | 1.00Å | |
N18 | H181 | sing | 0.97Å | 1.00Å | |
N24 | H241 | sing | 0.97Å | 1.00Å | |
N30 | H301 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL3 | C32 | C31 | 109.3° | 109.5° |
CL3 | C32 | H322 | 109.5° | 109.5° |
CL3 | C32 | H321 | 109.5° | 109.5° |
C02 | C01 | C06 | 120.0° | 120.0° |
C01 | C02 | C03 | 120.1° | 119.9° |
C01 | C02 | F34 | 120.2° | 120.1° |
C02 | C01 | H011 | 120.0° | 120.0° |
C01 | C06 | C05 | 119.7° | 120.0° |
C06 | C01 | H011 | 120.0° | 120.0° |
C01 | C06 | H061 | 120.1° | 120.0° |
C03 | C02 | F34 | 119.8° | 120.0° |
C02 | C03 | C04 | 120.0° | 119.9° |
C02 | C03 | H031 | 120.0° | 120.0° |
C03 | C04 | C05 | 120.2° | 120.1° |
C04 | C03 | H031 | 120.0° | 120.1° |
C03 | C04 | H041 | 119.9° | 120.0° |
C04 | C05 | C06 | 120.0° | 120.0° |
C04 | C05 | C07 | 118.9° | 120.0° |
C05 | C04 | H041 | 119.9° | 120.0° |
C06 | C05 | C07 | 121.1° | 120.0° |
C05 | C06 | H061 | 120.2° | 120.0° |
C05 | C07 | N08 | 109.0° | 109.4° |
C05 | C07 | C12 | 110.7° | 109.5° |
C05 | C07 | H071 | 108.7° | 109.5° |
N08 | C07 | C12 | 109.9° | 109.5° |
C07 | N08 | C09 | 119.5° | 120.0° |
N08 | C07 | H071 | 109.8° | 109.5° |
C07 | N08 | H081 | 120.2° | 120.0° |
C12 | C07 | H071 | 108.7° | 109.5° |
C07 | C12 | H123 | 109.5° | 109.4° |
C07 | C12 | H122 | 109.4° | 109.5° |
C07 | C12 | H121 | 109.5° | 109.5° |
N08 | C09 | C10 | 120.1° | 120.0° |
N08 | C09 | O11 | 120.1° | 120.0° |
C09 | N08 | H081 | 120.3° | 120.0° |
C10 | C09 | O11 | 119.9° | 120.0° |
C09 | C10 | C13 | 119.2° | 120.1° |
C09 | C10 | C17 | 120.6° | 120.1° |
C13 | C10 | C17 | 120.3° | 119.7° |
C10 | C13 | C14 | 120.2° | 120.5° |
C10 | C13 | H131 | 119.9° | 119.7° |
C10 | C17 | C16 | 120.0° | 119.6° |
C10 | C17 | H171 | 120.0° | 120.2° |
C13 | C14 | C15 | 120.2° | 120.3° |
C14 | C13 | H131 | 119.9° | 119.8° |
C13 | C14 | H141 | 119.9° | 119.8° |
C14 | C15 | C16 | 120.0° | 119.3° |
C14 | C15 | N18 | 136.6° | 131.6° |
C15 | C14 | H141 | 119.9° | 119.9° |
C16 | C15 | N18 | 103.4° | 109.1° |
C15 | C16 | C17 | 119.4° | 120.5° |
C15 | C16 | C20 | 100.4° | 106.3° |
C15 | N18 | C19 | 113.4° | 111.5° |
C15 | N18 | H181 | 123.3° | 124.2° |
C17 | C16 | C20 | 140.2° | 133.2° |
C16 | C17 | H171 | 120.0° | 120.2° |
C16 | C20 | C19 | 118.9° | 105.0° |
C16 | C20 | C22 | 118.6° | 127.5° |
N18 | C19 | C20 | 103.9° | 108.1° |
N18 | C19 | O21 | 124.6° | 126.0° |
C19 | N18 | H181 | 123.3° | 124.3° |
C20 | C19 | O21 | 131.5° | 126.0° |
C19 | C20 | C22 | 122.5° | 127.5° |
C20 | C22 | C23 | 121.5° | 120.0° |
C20 | C22 | H221 | 119.3° | 120.0° |
C22 | C23 | N24 | 129.1° | 126.2° |
C22 | C23 | C27 | 122.9° | 126.2° |
C23 | C22 | H221 | 119.3° | 120.0° |
N24 | C23 | C27 | 108.0° | 107.5° |
C23 | N24 | C25 | 107.8° | 108.7° |
C23 | N24 | H241 | 126.1° | 125.7° |
C23 | C27 | C26 | 108.1° | 107.1° |
C23 | C27 | C28 | 126.2° | 126.5° |
N24 | C25 | C26 | 108.2° | 108.9° |
N24 | C25 | C29 | 127.1° | 125.6° |
C25 | N24 | H241 | 126.1° | 125.6° |
C26 | C25 | C29 | 124.7° | 125.6° |
C25 | C26 | C27 | 107.8° | 107.8° |
C25 | C26 | N30 | 125.9° | 126.1° |
C25 | C29 | H292 | 109.5° | 109.4° |
C25 | C29 | H293 | 109.5° | 109.4° |
C25 | C29 | H291 | 109.5° | 109.5° |
C27 | C26 | N30 | 126.3° | 126.0° |
C26 | C27 | C28 | 125.7° | 126.5° |
C26 | N30 | C31 | 120.9° | 120.0° |
C26 | N30 | H301 | 119.6° | 120.0° |
C27 | C28 | H282 | 109.5° | 109.5° |
C27 | C28 | H283 | 109.5° | 109.5° |
C27 | C28 | H281 | 109.5° | 109.5° |
N30 | C31 | C32 | 119.2° | 120.0° |
N30 | C31 | O33 | 120.2° | 120.0° |
C31 | N30 | H301 | 119.6° | 120.0° |
C32 | C31 | O33 | 120.5° | 120.0° |
C31 | C32 | H322 | 109.5° | 109.5° |
C31 | C32 | H321 | 109.5° | 109.5° |
H282 | C28 | H283 | 109.4° | 109.5° |
H282 | C28 | H281 | 109.5° | 109.5° |
H283 | C28 | H281 | 109.5° | 109.5° |
H123 | C12 | H122 | 109.5° | 109.5° |
H123 | C12 | H121 | 109.5° | 109.5° |
H122 | C12 | H121 | 109.5° | 109.5° |
H292 | C29 | H293 | 109.5° | 109.5° |
H292 | C29 | H291 | 109.4° | 109.5° |
H293 | C29 | H291 | 109.5° | 109.5° |
H322 | C32 | H321 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL3 | C32 | C31 | N30 | 130.2° | 180.0° |
CL3 | C32 | C31 | H322 | 120.0° | 120.0° |
CL3 | C32 | C31 | H321 | 120.0° | 120.1° |
CL3 | C32 | C31 | O33 | 49.9° | 0.0° |
CL3 | C32 | H322 | H321 | 120.1° | 120.0° |
C02 | C01 | C06 | H011 | 180.0° | 179.7° |
C01 | C02 | C03 | F34 | 179.7° | 179.9° |
C01 | C02 | C03 | C04 | 0.2° | 0.1° |
C02 | C01 | C06 | C05 | 0.2° | 0.0° |
C01 | C02 | C03 | H031 | 179.9° | 180.0° |
C02 | C01 | C06 | H061 | 179.7° | 180.0° |
C06 | C01 | C02 | C03 | 0.2° | 0.0° |
C06 | C01 | C02 | F34 | 179.8° | 180.0° |
C01 | C06 | C05 | C04 | 0.3° | 0.0° |
C01 | C06 | C05 | H061 | 180.0° | 180.0° |
C01 | C06 | C05 | C07 | 179.8° | 180.0° |
C02 | C03 | C04 | H031 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.2° | 0.1° |
C03 | C02 | C01 | H011 | 179.9° | 179.7° |
C02 | C03 | C04 | H041 | 179.7° | 180.0° |
F34 | C02 | C03 | C04 | 179.8° | 180.0° |
F34 | C02 | C01 | H011 | 0.2° | 0.3° |
F34 | C02 | C03 | H031 | 0.2° | 0.0° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.3° | 0.0° |
C03 | C04 | C05 | C07 | 179.8° | 180.0° |
C04 | C05 | C06 | C07 | 179.5° | 180.0° |
C04 | C05 | C07 | N08 | 144.6° | 140.0° |
C04 | C05 | C07 | C12 | 94.4° | 100.0° |
C05 | C04 | C03 | H031 | 179.8° | 180.0° |
C04 | C05 | C06 | H061 | 179.7° | 180.0° |
C04 | C05 | C07 | H071 | 24.9° | 20.0° |
C06 | C05 | C07 | N08 | 34.9° | 40.0° |
C06 | C05 | C07 | C12 | 86.1° | 80.0° |
C05 | C06 | C01 | H011 | 179.8° | 179.7° |
C06 | C05 | C04 | H041 | 179.7° | 180.0° |
C06 | C05 | C07 | H071 | 154.5° | 159.9° |
C05 | C07 | N08 | C12 | 121.5° | 120.0° |
C05 | C07 | N08 | H071 | 119.0° | 120.0° |
C05 | C07 | C12 | H071 | 119.3° | 120.0° |
C05 | C07 | N08 | C09 | 121.7° | 155.0° |
C07 | C05 | C04 | H041 | 0.2° | 0.0° |
C07 | C05 | C06 | H061 | 0.2° | 0.0° |
C05 | C07 | C12 | H123 | 180.0° | 179.9° |
C05 | C07 | C12 | H122 | 60.0° | 60.0° |
C05 | C07 | C12 | H121 | 60.0° | 60.0° |
C05 | C07 | N08 | H081 | 58.3° | 25.0° |
N08 | C07 | C12 | H071 | 120.2° | 120.0° |
C07 | N08 | C09 | H081 | 180.0° | 180.0° |
C07 | N08 | C09 | C10 | 179.7° | 180.0° |
C07 | N08 | C09 | O11 | 0.7° | 0.0° |
N08 | C07 | C12 | H123 | 59.5° | 60.0° |
N08 | C07 | C12 | H122 | 179.5° | 180.0° |
N08 | C07 | C12 | H121 | 60.5° | 60.0° |
C12 | C07 | N08 | C09 | 116.8° | 85.0° |
C07 | C12 | H123 | H122 | 120.0° | 120.0° |
C07 | C12 | H123 | H121 | 120.0° | 120.0° |
C07 | C12 | H122 | H121 | 120.0° | 120.0° |
C12 | C07 | N08 | H081 | 63.2° | 95.0° |
N08 | C09 | C10 | O11 | 179.0° | 180.0° |
N08 | C09 | C10 | C13 | 180.0° | 0.0° |
N08 | C09 | C10 | C17 | 0.4° | 179.8° |
C09 | N08 | C07 | H071 | 2.7° | 35.0° |
C09 | C10 | C13 | C17 | 179.6° | 179.8° |
C09 | C10 | C13 | C14 | 179.8° | 179.8° |
C09 | C10 | C17 | C16 | 180.0° | 179.7° |
C09 | C10 | C13 | H131 | 0.2° | 0.3° |
C09 | C10 | C17 | H171 | 0.0° | 0.2° |
C10 | C09 | N08 | H081 | 0.3° | 0.0° |
O11 | C09 | C10 | C13 | 1.1° | 180.0° |
O11 | C09 | C10 | C17 | 178.6° | 0.2° |
O11 | C09 | N08 | H081 | 179.3° | 180.0° |
C10 | C13 | C14 | H131 | 180.0° | 179.9° |
C10 | C13 | C14 | C15 | 0.1° | 0.1° |
C13 | C10 | C17 | C16 | 0.4° | 0.0° |
C13 | C10 | C17 | H171 | 179.6° | 180.0° |
C10 | C13 | C14 | H141 | 179.9° | 180.0° |
C17 | C10 | C13 | C14 | 0.2° | 0.0° |
C10 | C17 | C16 | C15 | 0.3° | 0.1° |
C10 | C17 | C16 | H171 | 180.0° | 179.9° |
C10 | C17 | C16 | C20 | 179.7° | 180.0° |
C17 | C10 | C13 | H131 | 179.8° | 179.9° |
C13 | C14 | C15 | H141 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.2° | 0.0° |
C13 | C14 | C15 | N18 | 179.8° | 180.0° |
C14 | C15 | C16 | N18 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.0° | 0.0° |
C14 | C15 | C16 | C20 | 180.0° | 180.0° |
C14 | C15 | N18 | C19 | 180.0° | 179.9° |
C15 | C14 | C13 | H131 | 179.9° | 180.0° |
C14 | C15 | N18 | H181 | 0.1° | 0.1° |
C15 | C16 | C17 | C20 | 180.0° | 179.9° |
C16 | C15 | N18 | C19 | 0.0° | 0.1° |
C15 | C16 | C20 | C19 | 0.0° | 0.0° |
C15 | C16 | C20 | C22 | 179.6° | 180.0° |
C15 | C16 | C17 | H171 | 179.7° | 180.0° |
C16 | C15 | C14 | H141 | 179.9° | 180.0° |
C16 | C15 | N18 | H181 | 180.0° | 179.9° |
N18 | C15 | C16 | C17 | 180.0° | 180.0° |
N18 | C15 | C16 | C20 | 0.0° | 0.0° |
C15 | N18 | C19 | H181 | 180.0° | 179.8° |
C15 | N18 | C19 | C20 | 0.0° | 0.2° |
C15 | N18 | C19 | O21 | 180.0° | 180.0° |
N18 | C15 | C14 | H141 | 0.2° | 0.0° |
C17 | C16 | C20 | C19 | 180.0° | 179.9° |
C17 | C16 | C20 | C22 | 0.4° | 0.1° |
C16 | C20 | C19 | N18 | 0.1° | 0.1° |
C16 | C20 | C19 | C22 | 179.6° | 179.9° |
C16 | C20 | C19 | O21 | 180.0° | 179.9° |
C16 | C20 | C22 | C23 | 178.5° | 172.3° |
C20 | C16 | C17 | H171 | 0.3° | 0.1° |
C16 | C20 | C22 | H221 | 1.5° | 7.7° |
N18 | C19 | C20 | O21 | 180.0° | 179.8° |
N18 | C19 | C20 | C22 | 179.5° | 179.9° |
C19 | C20 | C22 | C23 | 1.9° | 7.8° |
C19 | C20 | C22 | H221 | 178.1° | 172.3° |
C20 | C19 | N18 | H181 | 180.0° | 179.9° |
O21 | C19 | C20 | C22 | 0.4° | 0.1° |
O21 | C19 | N18 | H181 | 0.0° | 0.3° |
C20 | C22 | C23 | H221 | 180.0° | 179.9° |
C20 | C22 | C23 | N24 | 83.9° | 30.8° |
C20 | C22 | C23 | C27 | 93.8° | 148.7° |
C22 | C23 | N24 | C27 | 178.0° | 179.5° |
C22 | C23 | N24 | C25 | 179.0° | 179.9° |
C22 | C23 | C27 | C26 | 179.2° | 179.9° |
C22 | C23 | C27 | C28 | 1.3° | 0.1° |
C22 | C23 | N24 | H241 | 1.0° | 0.5° |
C23 | N24 | C25 | H241 | 180.0° | 179.6° |
C23 | N24 | C25 | C26 | 0.7° | 0.2° |
C23 | N24 | C25 | C29 | 179.5° | 179.7° |
N24 | C23 | C27 | C26 | 1.1° | 0.4° |
N24 | C23 | C27 | C28 | 179.4° | 179.6° |
N24 | C23 | C22 | H221 | 96.1° | 149.2° |
C27 | C23 | N24 | C25 | 1.1° | 0.4° |
C23 | C27 | C26 | C25 | 0.7° | 0.2° |
C23 | C27 | C26 | C28 | 179.5° | 180.0° |
C23 | C27 | C26 | N30 | 179.9° | 180.0° |
C27 | C23 | C22 | H221 | 86.2° | 31.4° |
C23 | C27 | C28 | H282 | 89.7° | 83.1° |
C23 | C27 | C28 | H283 | 150.3° | 36.9° |
C23 | C27 | C28 | H281 | 30.3° | 156.9° |
C27 | C23 | N24 | H241 | 178.9° | 180.0° |
N24 | C25 | C26 | C29 | 179.8° | 180.0° |
N24 | C25 | C26 | C27 | 0.0° | 0.0° |
N24 | C25 | C26 | N30 | 179.5° | 179.8° |
N24 | C25 | C29 | H292 | 89.9° | 85.1° |
N24 | C25 | C29 | H293 | 150.1° | 34.9° |
N24 | C25 | C29 | H291 | 30.1° | 154.9° |
C25 | C26 | C27 | N30 | 179.5° | 179.8° |
C25 | C26 | C27 | C28 | 179.8° | 179.7° |
C25 | C26 | N30 | C31 | 75.9° | 130.7° |
C26 | C25 | C29 | H292 | 89.9° | 94.9° |
C26 | C25 | C29 | H293 | 30.1° | 145.1° |
C26 | C25 | C29 | H291 | 150.1° | 25.0° |
C26 | C25 | N24 | H241 | 179.3° | 179.9° |
C25 | C26 | N30 | H301 | 104.1° | 49.2° |
C29 | C25 | C26 | C27 | 179.8° | 180.0° |
C29 | C25 | C26 | N30 | 0.4° | 0.3° |
C25 | C29 | H292 | H293 | 120.0° | 120.0° |
C25 | C29 | H292 | H291 | 120.0° | 120.0° |
C25 | C29 | H293 | H291 | 120.0° | 120.0° |
C29 | C25 | N24 | H241 | 0.5° | 0.1° |
C27 | C26 | N30 | C31 | 104.7° | 49.6° |
C26 | C27 | C28 | H282 | 89.7° | 96.9° |
C26 | C27 | C28 | H283 | 30.3° | 143.1° |
C26 | C27 | C28 | H281 | 150.3° | 23.1° |
C27 | C26 | N30 | H301 | 75.3° | 130.5° |
N30 | C26 | C27 | C28 | 0.3° | 0.0° |
C26 | N30 | C31 | H301 | 180.0° | 179.9° |
C26 | N30 | C31 | C32 | 179.6° | 175.9° |
C26 | N30 | C31 | O33 | 0.5° | 4.2° |
C27 | C28 | H282 | H283 | 120.0° | 120.0° |
C27 | C28 | H282 | H281 | 120.0° | 120.0° |
C27 | C28 | H283 | H281 | 120.0° | 120.0° |
N30 | C31 | C32 | O33 | 179.9° | 180.0° |
N30 | C31 | C32 | H322 | 109.8° | 60.0° |
N30 | C31 | C32 | H321 | 10.2° | 60.0° |
C31 | C32 | H322 | H321 | 120.1° | 120.0° |
C32 | C31 | N30 | H301 | 0.4° | 4.1° |
O33 | C31 | C32 | H322 | 70.1° | 120.0° |
O33 | C31 | C32 | H321 | 169.9° | 120.1° |
O33 | C31 | N30 | H301 | 179.5° | 175.9° |
H131 | C13 | C14 | H141 | 0.1° | 0.1° |
H282 | C28 | H283 | H281 | 120.0° | 120.0° |
H011 | C01 | C06 | H061 | 0.2° | 0.3° |
H031 | C03 | C04 | H041 | 0.2° | 0.0° |
H071 | C07 | C12 | H123 | 60.7° | 60.0° |
H071 | C07 | C12 | H122 | 59.3° | 60.0° |
H071 | C07 | C12 | H121 | 179.3° | NaN° |
H071 | C07 | N08 | H081 | 177.3° | 145.0° |
H123 | C12 | H122 | H121 | 120.0° | 120.0° |
H292 | C29 | H293 | H291 | 119.9° | 120.1° |