NS2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N32 | C31 | doub | 1.31Å | 1.35Å | Aromatic |
N32 | N28 | sing | 1.29Å | 1.36Å | Aromatic |
C31 | C30 | sing | 1.40Å | 1.44Å | Aromatic |
C05 | C04 | doub | 1.38Å | 1.42Å | Aromatic |
C05 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
C01 | O02 | sing | 1.43Å | 1.40Å | |
N28 | C06 | sing | 1.40Å | 1.45Å | |
N28 | N29 | sing | 1.29Å | 1.38Å | Aromatic |
C06 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
C30 | N29 | doub | 1.31Å | 1.34Å | Aromatic |
C03 | O02 | sing | 1.36Å | 1.39Å | |
C03 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
C21 | C20 | doub | 1.37Å | 1.31Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
CL1 | C22 | sing | 1.74Å | 1.73Å | |
C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
C08 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
C07 | C09 | sing | 1.48Å | 1.50Å | |
C19 | N18 | sing | 1.36Å | 1.36Å | Aromatic |
C19 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
N18 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C26 | sing | 1.51Å | 1.46Å | |
C24 | N25 | sing | 1.38Å | 1.44Å | Aromatic |
C09 | O10 | doub | 1.22Å | 1.23Å | |
C09 | N11 | sing | 1.35Å | 1.44Å | |
C16 | C15 | sing | 1.53Å | 1.58Å | |
C17 | N25 | sing | 1.36Å | 1.45Å | Aromatic |
C17 | C15 | sing | 1.51Å | 1.53Å | |
N11 | C15 | sing | 1.47Å | 1.45Å | |
N11 | C12 | sing | 1.47Å | 1.54Å | |
C15 | C14 | sing | 1.54Å | 1.51Å | |
C12 | C13 | sing | 1.55Å | 1.51Å | |
C14 | C13 | sing | 1.55Å | 1.51Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C05 | H051 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.09Å | 1.10Å | |
C26 | H263 | sing | 1.09Å | 1.10Å | |
C26 | H262 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.08Å | 1.08Å | |
C31 | H311 | sing | 1.08Å | 1.08Å | |
N25 | H251 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | N32 | N28 | 103.6° | 108.8° |
N32 | C31 | C30 | 109.2° | 105.9° |
N32 | C31 | H311 | 125.4° | 127.1° |
N32 | N28 | C06 | 122.2° | 124.6° |
N32 | N28 | N29 | 114.9° | 110.7° |
C31 | C30 | N29 | 108.4° | 105.9° |
C31 | C30 | H301 | 125.8° | 127.0° |
C30 | C31 | H311 | 125.4° | 127.0° |
C04 | C05 | C06 | 121.1° | 120.2° |
C05 | C04 | C03 | 116.2° | 120.3° |
C05 | C04 | H041 | 121.9° | 119.8° |
C04 | C05 | H051 | 119.4° | 119.9° |
C05 | C06 | N28 | 115.4° | 120.1° |
C05 | C06 | C07 | 122.7° | 119.8° |
C06 | C05 | H051 | 119.5° | 119.9° |
C04 | C03 | O02 | 125.0° | 119.9° |
C04 | C03 | C08 | 119.5° | 120.2° |
C03 | C04 | H041 | 121.9° | 119.9° |
C01 | O02 | C03 | 120.8° | 117.0° |
O02 | C01 | H013 | 109.5° | 109.5° |
O02 | C01 | H011 | 109.5° | 109.4° |
O02 | C01 | H012 | 109.5° | 109.5° |
C06 | N28 | N29 | 122.9° | 124.6° |
N28 | C06 | C07 | 121.7° | 120.1° |
N28 | N29 | C30 | 104.0° | 108.8° |
C06 | C07 | C08 | 113.0° | 119.7° |
C06 | C07 | C09 | 126.8° | 120.1° |
N29 | C30 | H301 | 125.8° | 127.1° |
O02 | C03 | C08 | 114.9° | 119.9° |
C03 | C08 | C07 | 127.3° | 119.9° |
C03 | C08 | H081 | 116.4° | 120.0° |
C20 | C21 | C22 | 119.4° | 120.6° |
C21 | C20 | C19 | 118.4° | 119.9° |
C21 | C20 | H201 | 120.8° | 120.0° |
C20 | C21 | H211 | 120.3° | 119.7° |
C21 | C22 | CL1 | 106.3° | 119.8° |
C21 | C22 | C23 | 125.8° | 120.5° |
C22 | C21 | H211 | 120.3° | 119.7° |
C20 | C19 | N18 | 126.4° | 133.6° |
C20 | C19 | C24 | 123.7° | 119.5° |
C19 | C20 | H201 | 120.8° | 120.0° |
CL1 | C22 | C23 | 127.5° | 119.8° |
C22 | C23 | C24 | 114.2° | 119.7° |
C22 | C23 | C26 | 124.8° | 120.2° |
C08 | C07 | C09 | 120.2° | 120.2° |
C07 | C08 | H081 | 116.3° | 120.1° |
C07 | C09 | O10 | 116.1° | 120.0° |
C07 | C09 | N11 | 127.9° | 120.0° |
N18 | C19 | C24 | 109.9° | 107.0° |
C19 | N18 | C17 | 110.3° | 109.7° |
C19 | C24 | C23 | 118.0° | 119.9° |
C19 | C24 | N25 | 105.0° | 106.0° |
N18 | C17 | N25 | 108.4° | 110.1° |
N18 | C17 | C15 | 119.1° | 125.0° |
C24 | C23 | C26 | 120.9° | 120.2° |
C23 | C24 | N25 | 136.7° | 134.1° |
C23 | C26 | H261 | 109.5° | 109.5° |
C23 | C26 | H263 | 109.5° | 109.4° |
C23 | C26 | H262 | 109.5° | 109.4° |
C24 | N25 | C17 | 105.6° | 107.3° |
C24 | N25 | H251 | 127.2° | 126.3° |
O10 | C09 | N11 | 115.8° | 120.0° |
C09 | N11 | C15 | 130.6° | 125.6° |
C09 | N11 | C12 | 123.0° | 125.6° |
C16 | C15 | C17 | 112.4° | 109.9° |
C16 | C15 | N11 | 110.1° | 109.9° |
C16 | C15 | C14 | 108.5° | 109.9° |
C15 | C16 | H162 | 109.5° | 109.4° |
C15 | C16 | H161 | 109.4° | 109.5° |
C15 | C16 | H163 | 109.5° | 109.5° |
N25 | C17 | C15 | 130.0° | 125.0° |
C17 | N25 | H251 | 127.2° | 126.4° |
C17 | C15 | N11 | 110.6° | 110.0° |
C17 | C15 | C14 | 108.7° | 109.9° |
C15 | N11 | C12 | 106.0° | 108.7° |
N11 | C15 | C14 | 106.3° | 107.3° |
N11 | C12 | C13 | 106.9° | 104.8° |
N11 | C12 | H121 | 110.1° | 110.3° |
N11 | C12 | H122 | 110.1° | 110.4° |
C15 | C14 | C13 | 104.5° | 103.0° |
C15 | C14 | H141 | 110.7° | 110.7° |
C15 | C14 | H142 | 110.7° | 110.9° |
C12 | C13 | C14 | 103.6° | 101.6° |
C13 | C12 | H121 | 110.1° | 110.4° |
C13 | C12 | H122 | 110.1° | 110.4° |
C12 | C13 | H131 | 110.9° | 111.0° |
C12 | C13 | H132 | 110.9° | 111.0° |
C14 | C13 | H131 | 110.9° | 111.0° |
C14 | C13 | H132 | 110.9° | 111.1° |
C13 | C14 | H141 | 110.7° | 110.7° |
C13 | C14 | H142 | 110.7° | 110.7° |
H013 | C01 | H011 | 109.4° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.5° |
H121 | C12 | H122 | 109.5° | 110.4° |
H131 | C13 | H132 | 109.4° | 110.8° |
H141 | C14 | H142 | 109.5° | 110.6° |
H162 | C16 | H161 | 109.5° | 109.4° |
H162 | C16 | H163 | 109.4° | 109.5° |
H161 | C16 | H163 | 109.5° | 109.5° |
H261 | C26 | H263 | 109.5° | 109.5° |
H261 | C26 | H262 | 109.4° | 109.5° |
H263 | C26 | H262 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N32 | C31 | C30 | H311 | 180.0° | 180.0° |
C31 | N32 | N28 | C06 | 177.6° | 180.0° |
C31 | N32 | N28 | N29 | 0.9° | 0.4° |
N32 | C31 | C30 | N29 | 0.9° | 0.0° |
N32 | C31 | C30 | H301 | 179.2° | 179.8° |
N28 | N32 | C31 | C30 | 0.0° | 0.3° |
N32 | N28 | C06 | C05 | 7.9° | 173.2° |
N32 | N28 | C06 | N29 | 176.4° | 179.5° |
N32 | N28 | C06 | C07 | 176.7° | 6.7° |
N32 | N28 | N29 | C30 | 1.4° | 0.4° |
N28 | N32 | C31 | H311 | 180.0° | 179.7° |
C31 | C30 | N29 | N28 | 1.3° | 0.2° |
C31 | C30 | N29 | H301 | 180.0° | 179.8° |
C04 | C05 | C06 | H051 | 180.0° | 180.0° |
C05 | C04 | C03 | H041 | 180.0° | 180.0° |
C04 | C05 | C06 | N28 | 177.9° | 180.0° |
C04 | C05 | C06 | C07 | 2.5° | 0.0° |
C05 | C04 | C03 | O02 | 174.1° | 180.0° |
C05 | C04 | C03 | C08 | 4.2° | 0.3° |
C06 | C05 | C04 | C03 | 0.6° | 0.0° |
C05 | C06 | N28 | C07 | 175.4° | 180.0° |
C05 | C06 | N28 | N29 | 168.5° | 6.3° |
C05 | C06 | C07 | C08 | 1.8° | 0.3° |
C05 | C06 | C07 | C09 | 177.4° | 180.0° |
C06 | C05 | C04 | H041 | 179.3° | 180.0° |
C04 | C03 | O02 | C01 | 8.2° | 0.3° |
C04 | C03 | O02 | C08 | 170.3° | 179.7° |
C04 | C03 | C08 | C07 | 5.4° | 0.6° |
C03 | C04 | C05 | H051 | 179.4° | 180.0° |
C04 | C03 | C08 | H081 | 174.6° | 179.7° |
C01 | O02 | C03 | C08 | 178.5° | 180.0° |
O02 | C01 | H013 | H011 | 120.0° | 120.0° |
O02 | C01 | H013 | H012 | 120.0° | 120.0° |
O02 | C01 | H011 | H012 | 120.0° | 120.0° |
C06 | N28 | N29 | C30 | 178.1° | 180.0° |
N28 | C06 | C07 | C08 | 176.8° | 179.7° |
N28 | C06 | C07 | C09 | 2.3° | 0.0° |
N28 | C06 | C05 | H051 | 2.1° | 0.0° |
N29 | N28 | C06 | C07 | 6.9° | 173.7° |
N28 | N29 | C30 | H301 | 178.7° | 179.9° |
C06 | C07 | C08 | C03 | 2.2° | 0.6° |
C06 | C07 | C08 | C09 | 179.2° | 179.7° |
C06 | C07 | C09 | O10 | 96.2° | 55.6° |
C06 | C07 | C09 | N11 | 78.0° | 124.5° |
C07 | C06 | C05 | H051 | 177.5° | 180.0° |
C06 | C07 | C08 | H081 | 177.8° | 179.7° |
N29 | C30 | C31 | H311 | 179.1° | 180.0° |
O02 | C03 | C08 | C07 | 176.3° | 179.8° |
C03 | O02 | C01 | H013 | 180.0° | 180.0° |
C03 | O02 | C01 | H011 | 60.0° | 60.0° |
C03 | O02 | C01 | H012 | 60.0° | 60.0° |
O02 | C03 | C04 | H041 | 5.8° | 0.0° |
O02 | C03 | C08 | H081 | 3.7° | 0.0° |
C03 | C08 | C07 | H081 | 180.0° | 179.7° |
C03 | C08 | C07 | C09 | 178.6° | 179.7° |
C08 | C03 | C04 | H041 | 175.8° | 179.7° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C21 | C20 | C19 | H201 | 180.0° | 180.0° |
C20 | C21 | C22 | CL1 | 178.6° | 180.0° |
C20 | C21 | C22 | C23 | 7.7° | 0.1° |
C21 | C20 | C19 | N18 | 177.1° | 180.0° |
C21 | C20 | C19 | C24 | 4.7° | 0.2° |
C22 | C21 | C20 | C19 | 6.4° | 0.0° |
C21 | C22 | CL1 | C23 | 173.6° | 179.9° |
C21 | C22 | C23 | C24 | 6.1° | 0.2° |
C21 | C22 | C23 | C26 | 176.2° | 180.0° |
C22 | C21 | C20 | H201 | 173.6° | 180.0° |
C20 | C19 | N18 | C24 | 178.4° | 179.8° |
C20 | C19 | N18 | C17 | 175.1° | 180.0° |
C20 | C19 | C24 | C23 | 3.5° | 0.5° |
C20 | C19 | C24 | N25 | 178.9° | 179.8° |
C19 | C20 | C21 | H211 | 173.6° | 180.0° |
CL1 | C22 | C23 | C24 | 178.5° | 179.7° |
CL1 | C22 | C23 | C26 | 3.8° | 0.1° |
CL1 | C22 | C21 | H211 | 1.4° | 0.1° |
C22 | C23 | C24 | C19 | 3.8° | 0.5° |
C22 | C23 | C24 | C26 | 177.7° | 179.8° |
C22 | C23 | C24 | N25 | 177.3° | 179.5° |
C23 | C22 | C21 | H211 | 172.3° | 180.0° |
C22 | C23 | C26 | H261 | 88.6° | 89.9° |
C22 | C23 | C26 | H263 | 151.4° | 150.0° |
C22 | C23 | C26 | H262 | 31.4° | 30.1° |
C08 | C07 | C09 | O10 | 82.9° | 124.7° |
C08 | C07 | C09 | N11 | 102.9° | 55.2° |
C07 | C09 | O10 | N11 | 174.9° | 179.9° |
C07 | C09 | N11 | C15 | 9.4° | 175.3° |
C07 | C09 | N11 | C12 | 177.7° | 4.7° |
C09 | C07 | C08 | H081 | 1.4° | 0.0° |
N18 | C19 | C24 | C23 | 178.1° | 179.7° |
N18 | C19 | C24 | N25 | 2.7° | 0.4° |
C19 | N18 | C17 | N25 | 7.8° | 0.0° |
C19 | N18 | C17 | C15 | 171.3° | 179.7° |
N18 | C19 | C20 | H201 | 2.9° | 0.1° |
C24 | C19 | N18 | C17 | 3.2° | 0.2° |
C19 | C24 | C23 | N25 | 173.5° | 179.1° |
C19 | C24 | C23 | C26 | 178.5° | 179.7° |
C19 | C24 | N25 | C17 | 7.0° | 0.4° |
C24 | C19 | C20 | H201 | 175.3° | 179.7° |
C19 | C24 | N25 | H251 | 173.0° | 179.5° |
N18 | C17 | N25 | C24 | 9.2° | 0.3° |
N18 | C17 | C15 | C16 | 15.9° | 120.1° |
N18 | C17 | N25 | C15 | 161.1° | 179.7° |
N18 | C17 | C15 | N11 | 107.6° | 1.0° |
N18 | C17 | C15 | C14 | 136.1° | 118.8° |
N18 | C17 | N25 | H251 | 170.8° | 179.6° |
C23 | C24 | N25 | C17 | 178.9° | 179.5° |
C24 | C23 | C26 | H261 | 88.8° | 90.2° |
C24 | C23 | C26 | H263 | 31.2° | 29.8° |
C24 | C23 | C26 | H262 | 151.2° | 149.7° |
C23 | C24 | N25 | H251 | 1.1° | 0.4° |
C26 | C23 | C24 | N25 | 5.0° | 0.7° |
C23 | C26 | H261 | H263 | 120.0° | 120.0° |
C23 | C26 | H261 | H262 | 120.0° | 120.0° |
C23 | C26 | H263 | H262 | 120.0° | 119.9° |
C24 | N25 | C17 | H251 | 180.0° | 179.9° |
C24 | N25 | C17 | C15 | 170.4° | 180.0° |
O10 | C09 | N11 | C15 | 176.4° | 4.8° |
O10 | C09 | N11 | C12 | 3.5° | 175.2° |
C09 | N11 | C15 | C16 | 92.0° | 59.5° |
C09 | N11 | C15 | C17 | 32.8° | 61.6° |
C09 | N11 | C15 | C12 | 173.9° | 180.0° |
C09 | N11 | C15 | C14 | 150.7° | 179.0° |
C09 | N11 | C12 | C13 | 172.2° | 155.9° |
C09 | N11 | C12 | H121 | 68.2° | 85.3° |
C09 | N11 | C12 | H122 | 52.6° | 37.0° |
C16 | C15 | C17 | N25 | 175.3° | 59.6° |
C16 | C15 | C17 | N11 | 123.5° | 121.1° |
C16 | C15 | C17 | C14 | 120.2° | 121.1° |
C16 | C15 | N11 | C14 | 117.3° | 119.5° |
C16 | C15 | N11 | C12 | 94.2° | 120.5° |
C16 | C15 | C14 | C13 | 82.5° | 97.2° |
C16 | C15 | C14 | H141 | 158.2° | 21.1° |
C16 | C15 | C14 | H142 | 36.6° | 144.3° |
C15 | C16 | H162 | H161 | 120.0° | 120.0° |
C15 | C16 | H162 | H163 | 120.0° | 120.0° |
C15 | C16 | H161 | H163 | 120.0° | 120.0° |
N25 | C17 | C15 | N11 | 51.9° | 179.3° |
N25 | C17 | C15 | C14 | 64.5° | 61.5° |
C17 | C15 | N11 | C14 | 117.8° | 119.5° |
C17 | C15 | N11 | C12 | 141.0° | 118.4° |
C17 | C15 | C14 | C13 | 154.9° | 141.8° |
C17 | C15 | C14 | H141 | 35.7° | 99.9° |
C17 | C15 | C14 | H142 | 85.9° | 23.3° |
C17 | C15 | C16 | H162 | 180.0° | 59.5° |
C17 | C15 | C16 | H161 | 60.0° | 60.4° |
C17 | C15 | C16 | H163 | 60.0° | 179.5° |
C15 | C17 | N25 | H251 | 9.6° | 0.1° |
C15 | N11 | C12 | C13 | 2.3° | 24.1° |
N11 | C15 | C14 | C13 | 35.8° | 22.2° |
C15 | N11 | C12 | H121 | 117.3° | 94.7° |
C15 | N11 | C12 | H122 | 121.9° | 143.0° |
N11 | C15 | C14 | H141 | 83.4° | 140.5° |
N11 | C15 | C14 | H142 | 155.0° | 96.2° |
N11 | C15 | C16 | H162 | 56.2° | 179.3° |
N11 | C15 | C16 | H161 | 176.2° | 60.7° |
N11 | C15 | C16 | H163 | 63.7° | 59.3° |
C12 | N11 | C15 | C14 | 23.2° | 1.0° |
N11 | C12 | C13 | H121 | 119.6° | 118.8° |
N11 | C12 | C13 | H122 | 119.6° | 118.9° |
N11 | C12 | C13 | C14 | 19.2° | 37.0° |
N11 | C12 | H121 | H122 | 121.2° | 122.3° |
N11 | C12 | C13 | H131 | 99.8° | 81.1° |
N11 | C12 | C13 | H132 | 138.3° | 155.2° |
C15 | C14 | C13 | C12 | 33.2° | 35.5° |
C15 | C14 | C13 | H141 | 119.2° | 118.4° |
C15 | C14 | C13 | H142 | 119.2° | 118.6° |
C15 | C14 | C13 | H131 | 85.9° | 82.5° |
C15 | C14 | C13 | H132 | 152.2° | 153.7° |
C15 | C14 | H141 | H142 | 122.3° | 123.4° |
C14 | C15 | C16 | H162 | 59.7° | 61.5° |
C14 | C15 | C16 | H161 | 60.3° | 178.6° |
C14 | C15 | C16 | H163 | 179.7° | 58.5° |
C12 | C13 | C14 | H131 | 119.1° | 118.1° |
C12 | C13 | C14 | H132 | 119.1° | 118.1° |
C13 | C12 | H121 | H122 | 121.2° | 122.4° |
C12 | C13 | H131 | H132 | 122.7° | 123.8° |
C12 | C13 | C14 | H141 | 86.1° | 153.9° |
C12 | C13 | C14 | H142 | 152.4° | 83.1° |
C14 | C13 | C12 | H121 | 138.8° | 81.8° |
C14 | C13 | C12 | H122 | 100.4° | 155.9° |
C14 | C13 | H131 | H132 | 122.7° | 123.9° |
C13 | C14 | H141 | H142 | 122.3° | 123.1° |
H013 | C01 | H011 | H012 | 120.0° | 120.1° |
H041 | C04 | C05 | H051 | 0.7° | 0.0° |
H121 | C12 | C13 | H131 | 19.7° | 160.1° |
H121 | C12 | C13 | H132 | 102.1° | 36.4° |
H122 | C12 | C13 | H131 | 140.6° | 37.8° |
H122 | C12 | C13 | H132 | 18.7° | 85.9° |
H131 | C13 | C14 | H141 | 154.9° | 35.8° |
H131 | C13 | C14 | H142 | 33.3° | 158.8° |
H132 | C13 | C14 | H141 | 33.0° | 88.0° |
H132 | C13 | C14 | H142 | 88.6° | 35.0° |
H162 | C16 | H161 | H163 | 120.0° | 120.0° |
H201 | C20 | C21 | H211 | 6.4° | 0.0° |
H261 | C26 | H263 | H262 | 120.0° | 120.1° |
H301 | C30 | C31 | H311 | 0.9° | 0.2° |