7CM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.54Å | 1.54Å | |
C17 | C18 | sing | 1.55Å | 1.54Å | |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
O01 | S02 | doub | 1.42Å | 1.61Å | |
S02 | C03 | sing | 1.76Å | 1.77Å | |
S02 | N11 | sing | 1.66Å | 1.73Å | |
S02 | O24 | doub | 1.42Å | 1.60Å | |
C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
C07 | CL1 | sing | 1.74Å | 1.69Å | |
C07 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
C09 | F10 | sing | 1.35Å | 1.29Å | |
N11 | C12 | sing | 1.40Å | 1.36Å | |
C12 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
C14 | N15 | sing | 1.40Å | 1.39Å | |
N15 | C16 | sing | 1.47Å | 1.44Å | |
N15 | C19 | sing | 1.34Å | 1.36Å | |
C18 | C19 | sing | 1.51Å | 1.47Å | |
C19 | O20 | doub | 1.21Å | 1.26Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C13 | C14 | 122.5° | 119.9° |
C13 | C12 | N11 | 121.3° | 120.0° |
C13 | C12 | C23 | 118.9° | 119.9° |
C12 | C13 | H131 | 118.8° | 120.1° |
C13 | C14 | C21 | 117.5° | 119.9° |
C13 | C14 | N15 | 117.8° | 120.1° |
C14 | C13 | H131 | 118.8° | 120.0° |
C16 | C17 | C18 | 104.5° | 101.7° |
C17 | C16 | N15 | 105.3° | 105.5° |
C16 | C17 | H171 | 110.7° | 111.0° |
C16 | C17 | H172 | 110.7° | 110.9° |
C17 | C16 | H161 | 110.5° | 110.2° |
C17 | C16 | H162 | 110.5° | 110.2° |
C17 | C18 | C19 | 104.1° | 104.2° |
C18 | C17 | H171 | 110.7° | 110.9° |
C18 | C17 | H172 | 110.7° | 111.0° |
C17 | C18 | H181 | 110.8° | 110.5° |
C17 | C18 | H182 | 110.8° | 110.5° |
C22 | C21 | C14 | 121.2° | 120.1° |
C21 | C22 | C23 | 119.8° | 120.2° |
C22 | C21 | H211 | 119.4° | 120.0° |
C21 | C22 | H221 | 120.1° | 119.9° |
C21 | C14 | N15 | 124.7° | 120.0° |
C14 | C21 | H211 | 119.4° | 119.9° |
C22 | C23 | C12 | 120.2° | 120.1° |
C23 | C22 | H221 | 120.1° | 119.9° |
C22 | C23 | H231 | 119.9° | 120.0° |
O01 | S02 | C03 | 102.6° | 106.4° |
O01 | S02 | N11 | 110.8° | 106.4° |
O01 | S02 | O24 | 109.9° | 123.1° |
C03 | S02 | N11 | 110.2° | 107.2° |
C03 | S02 | O24 | 113.2° | 106.4° |
S02 | C03 | C04 | 115.4° | 120.0° |
S02 | C03 | C06 | 124.1° | 120.0° |
N11 | S02 | O24 | 110.0° | 106.4° |
S02 | N11 | C12 | 122.4° | 120.0° |
S02 | N11 | H111 | 106.2° | 120.0° |
C04 | C03 | C06 | 120.5° | 120.0° |
C03 | C04 | C05 | 120.9° | 120.1° |
C03 | C04 | H041 | 119.5° | 120.0° |
C03 | C06 | C07 | 118.6° | 120.0° |
C03 | C06 | H061 | 120.7° | 120.0° |
C04 | C05 | C09 | 119.0° | 120.0° |
C05 | C04 | H041 | 119.6° | 120.0° |
C04 | C05 | H051 | 120.5° | 120.0° |
C05 | C09 | C07 | 121.0° | 119.9° |
C05 | C09 | F10 | 116.5° | 120.0° |
C09 | C05 | H051 | 120.5° | 120.0° |
C06 | C07 | CL1 | 120.4° | 120.0° |
C06 | C07 | C09 | 119.9° | 120.0° |
C07 | C06 | H061 | 120.7° | 120.0° |
CL1 | C07 | C09 | 119.7° | 120.0° |
C07 | C09 | F10 | 122.5° | 120.1° |
N11 | C12 | C23 | 119.8° | 120.1° |
C12 | N11 | H111 | 106.2° | 120.0° |
C12 | C23 | H231 | 119.9° | 119.9° |
C14 | N15 | C16 | 120.9° | 124.3° |
C14 | N15 | C19 | 127.6° | 124.4° |
C16 | N15 | C19 | 111.5° | 111.3° |
N15 | C16 | H161 | 110.5° | 110.3° |
N15 | C16 | H162 | 110.5° | 110.2° |
N15 | C19 | C18 | 111.8° | 110.1° |
N15 | C19 | O20 | 126.5° | 125.0° |
C18 | C19 | O20 | 121.7° | 124.9° |
C19 | C18 | H181 | 110.8° | 110.5° |
C19 | C18 | H182 | 110.8° | 110.5° |
H171 | C17 | H172 | 109.5° | 110.9° |
H161 | C16 | H162 | 109.4° | 110.3° |
H181 | C18 | H182 | 109.4° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C13 | C14 | H131 | 180.0° | 179.7° |
C12 | C13 | C14 | C21 | 0.7° | 0.0° |
C13 | C12 | C23 | C22 | 0.2° | 0.0° |
C13 | C12 | N11 | S02 | 51.5° | 105.1° |
C13 | C12 | N11 | C23 | 180.0° | 180.0° |
C12 | C13 | C14 | N15 | 179.9° | 180.0° |
C13 | C12 | N11 | H111 | 70.2° | 74.9° |
C13 | C12 | C23 | H231 | 179.8° | 180.0° |
C13 | C14 | C21 | C22 | 0.6° | 0.1° |
C13 | C14 | C21 | N15 | 179.1° | 180.0° |
C14 | C13 | C12 | N11 | 179.4° | 180.0° |
C14 | C13 | C12 | C23 | 0.5° | 0.0° |
C13 | C14 | N15 | C16 | 4.9° | 5.7° |
C13 | C14 | N15 | C19 | 174.3° | 174.2° |
C13 | C14 | C21 | H211 | 179.4° | 180.0° |
C16 | C17 | C18 | H171 | 119.2° | 118.1° |
C16 | C17 | C18 | H172 | 119.2° | 118.1° |
C17 | C16 | N15 | C14 | 170.3° | 162.9° |
C17 | C16 | N15 | H161 | 119.3° | 119.0° |
C17 | C16 | N15 | H162 | 119.4° | 118.9° |
C17 | C16 | N15 | C19 | 10.4° | 16.9° |
C16 | C17 | C18 | C19 | 15.4° | 24.8° |
C16 | C17 | H171 | H172 | 122.3° | 123.8° |
C17 | C16 | H161 | H162 | 121.9° | 122.0° |
C16 | C17 | C18 | H181 | 134.6° | 93.9° |
C16 | C17 | C18 | H182 | 103.7° | 143.5° |
C18 | C17 | C16 | N15 | 15.8° | 25.4° |
C17 | C18 | C19 | N15 | 10.0° | 16.3° |
C17 | C18 | C19 | H181 | 119.2° | 118.7° |
C17 | C18 | C19 | H182 | 119.2° | 118.6° |
C17 | C18 | C19 | O20 | 169.9° | 163.7° |
C18 | C17 | H171 | H172 | 122.3° | 123.8° |
C18 | C17 | C16 | H161 | 103.6° | 144.5° |
C18 | C17 | C16 | H162 | 135.1° | 93.5° |
C17 | C18 | H181 | H182 | 122.5° | 122.6° |
C22 | C21 | C14 | H211 | 180.0° | 179.9° |
C21 | C22 | C23 | H221 | 180.0° | 179.9° |
C21 | C22 | C23 | C12 | 0.1° | 0.0° |
C22 | C21 | C14 | N15 | 179.7° | 179.9° |
C21 | C22 | C23 | H231 | 179.9° | 179.9° |
C14 | C21 | C22 | C23 | 0.3° | 0.1° |
C21 | C14 | N15 | C16 | 174.2° | 174.3° |
C21 | C14 | N15 | C19 | 6.6° | 5.8° |
C21 | C14 | C13 | H131 | 179.2° | 179.7° |
C14 | C21 | C22 | H221 | 179.7° | 180.0° |
C22 | C23 | C12 | N11 | 179.8° | 180.0° |
C22 | C23 | C12 | H231 | 180.0° | 179.9° |
C23 | C22 | C21 | H211 | 179.7° | 180.0° |
O01 | S02 | C03 | N11 | 118.0° | 113.6° |
O01 | S02 | C03 | O24 | 118.4° | 132.9° |
O01 | S02 | N11 | O24 | 121.7° | 132.9° |
O01 | S02 | C03 | C04 | 4.6° | 156.0° |
O01 | S02 | C03 | C06 | 175.5° | 23.6° |
O01 | S02 | N11 | C12 | 65.0° | 178.9° |
O01 | S02 | N11 | H111 | 56.7° | 1.0° |
C03 | S02 | N11 | O24 | 125.4° | 113.5° |
S02 | C03 | C04 | C06 | 179.9° | 179.7° |
S02 | C03 | C04 | C05 | 179.9° | 180.0° |
S02 | C03 | C06 | C07 | 179.9° | 180.0° |
C03 | S02 | N11 | C12 | 47.8° | 65.4° |
S02 | C03 | C04 | H041 | 0.1° | 0.1° |
S02 | C03 | C06 | H061 | 0.1° | 0.0° |
C03 | S02 | N11 | H111 | 169.6° | 114.6° |
N11 | S02 | C03 | C04 | 122.6° | 90.4° |
N11 | S02 | C03 | C06 | 57.5° | 89.9° |
S02 | N11 | C12 | H111 | 121.8° | 180.0° |
S02 | N11 | C12 | C23 | 128.5° | 74.9° |
O24 | S02 | C03 | C04 | 113.8° | 23.1° |
O24 | S02 | C03 | C06 | 66.1° | 156.5° |
O24 | S02 | N11 | C12 | 173.2° | 48.1° |
O24 | S02 | N11 | H111 | 65.0° | 131.9° |
C03 | C04 | C05 | H041 | 180.0° | 179.9° |
C03 | C04 | C05 | C09 | 0.0° | 0.0° |
C04 | C03 | C06 | C07 | 0.2° | 0.4° |
C03 | C04 | C05 | H051 | 180.0° | 179.9° |
C04 | C03 | C06 | H061 | 179.8° | 179.7° |
C06 | C03 | C04 | C05 | 0.0° | 0.3° |
C03 | C06 | C07 | H061 | 180.0° | 179.9° |
C03 | C06 | C07 | CL1 | 179.5° | 180.0° |
C03 | C06 | C07 | C09 | 0.5° | 0.1° |
C06 | C03 | C04 | H041 | 180.0° | 179.8° |
C04 | C05 | C09 | H051 | 180.0° | 179.9° |
C04 | C05 | C09 | C07 | 0.3° | 0.3° |
C04 | C05 | C09 | F10 | 179.9° | 180.0° |
C05 | C09 | C07 | C06 | 0.6° | 0.3° |
C05 | C09 | C07 | CL1 | 179.4° | 179.7° |
C05 | C09 | C07 | F10 | 179.8° | 179.7° |
C09 | C05 | C04 | H041 | 180.0° | 179.9° |
C06 | C07 | CL1 | C09 | 180.0° | 179.9° |
C06 | C07 | C09 | F10 | 179.6° | 180.0° |
CL1 | C07 | C09 | F10 | 0.4° | 0.1° |
CL1 | C07 | C06 | H061 | 0.5° | 0.1° |
C07 | C09 | C05 | H051 | 179.6° | 179.8° |
C09 | C07 | C06 | H061 | 179.5° | 180.0° |
F10 | C09 | C05 | H051 | 0.2° | 0.0° |
N11 | C12 | C13 | H131 | 0.6° | 0.3° |
N11 | C12 | C23 | H231 | 0.2° | 0.1° |
C23 | C12 | C13 | H131 | 179.5° | 179.7° |
C12 | C23 | C22 | H221 | 179.9° | 180.0° |
C23 | C12 | N11 | H111 | 109.7° | 105.1° |
C14 | N15 | C16 | C19 | 179.3° | 179.9° |
C14 | N15 | C19 | C18 | 179.5° | 179.6° |
C14 | N15 | C19 | O20 | 0.6° | 0.5° |
N15 | C14 | C13 | H131 | 0.1° | 0.3° |
N15 | C14 | C21 | H211 | 0.3° | 0.0° |
C14 | N15 | C16 | H161 | 70.4° | 43.9° |
C14 | N15 | C16 | H162 | 50.9° | 78.1° |
C16 | N15 | C19 | C18 | 0.2° | 0.3° |
C16 | N15 | C19 | O20 | 179.9° | 179.6° |
N15 | C16 | C17 | H171 | 103.5° | 143.5° |
N15 | C16 | C17 | H172 | 135.0° | 92.8° |
N15 | C16 | H161 | H162 | 121.9° | 121.9° |
N15 | C19 | C18 | O20 | 179.9° | 180.0° |
C19 | N15 | C16 | H161 | 108.9° | 136.0° |
C19 | N15 | C16 | H162 | 129.8° | 102.0° |
N15 | C19 | C18 | H181 | 129.1° | 102.4° |
N15 | C19 | C18 | H182 | 109.2° | 135.0° |
C19 | C18 | C17 | H171 | 103.8° | 142.9° |
C19 | C18 | C17 | H172 | 134.6° | 93.3° |
C19 | C18 | H181 | H182 | 122.5° | 122.6° |
O20 | C19 | C18 | H181 | 50.8° | 77.6° |
O20 | C19 | C18 | H182 | 70.9° | 45.1° |
H171 | C17 | C16 | H161 | 137.2° | 97.4° |
H171 | C17 | C16 | H162 | 15.9° | 24.5° |
H171 | C17 | C18 | H181 | 15.4° | 24.2° |
H171 | C17 | C18 | H182 | 137.1° | 98.4° |
H172 | C17 | C16 | H161 | 15.6° | 26.3° |
H172 | C17 | C16 | H162 | 105.7° | 148.3° |
H172 | C17 | C18 | H181 | 106.2° | 148.0° |
H172 | C17 | C18 | H182 | 15.5° | 25.4° |
H211 | C21 | C22 | H221 | 0.3° | 0.1° |
H221 | C22 | C23 | H231 | 0.1° | 0.0° |
H041 | C04 | C05 | H051 | 0.1° | 0.0° |