9NW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C24 | doub | 1.38Å | 1.49Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.50Å | Aromatic |
C01 | C06 | sing | 1.53Å | 1.52Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C24 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
CL26 | C22 | sing | 1.74Å | 1.70Å | |
C22 | C21 | doub | 1.38Å | 1.46Å | Aromatic |
C06 | C05 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.53Å | 1.52Å | |
C20 | CL25 | sing | 1.74Å | 1.71Å | |
C20 | C19 | doub | 1.38Å | 1.48Å | Aromatic |
C21 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
C05 | N07 | sing | 1.47Å | 1.47Å | |
C05 | C04 | sing | 1.53Å | 1.52Å | |
C03 | C04 | sing | 1.53Å | 1.52Å | |
C19 | S16 | sing | 1.76Å | 1.74Å | |
C08 | N07 | sing | 1.47Å | 1.45Å | |
C08 | C09 | sing | 1.51Å | 1.52Å | |
N11 | C09 | doub | 1.31Å | 1.33Å | Aromatic |
N11 | N12 | sing | 1.29Å | 1.36Å | Aromatic |
C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
N12 | N13 | sing | 1.29Å | 1.37Å | Aromatic |
O17 | S16 | doub | 1.42Å | 1.44Å | |
S16 | O18 | doub | 1.42Å | 1.45Å | |
S16 | N15 | sing | 1.66Å | 1.69Å | |
C10 | N13 | doub | 1.31Å | 1.32Å | Aromatic |
C10 | C14 | sing | 1.51Å | 1.52Å | |
N15 | C14 | sing | 1.47Å | 1.46Å | |
N12 | H1 | sing | 0.97Å | 1.00Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C02 | H022 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C04 | H042 | sing | 1.09Å | 1.10Å | |
C04 | H041 | sing | 1.09Å | 1.10Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C06 | H062 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.09Å | 1.10Å | |
N07 | H4 | sing | 1.01Å | 1.00Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
N15 | H10 | sing | 0.97Å | 1.00Å | |
C23 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C23 | C22 | 117.9° | 120.0° |
C23 | C24 | C20 | 115.8° | 120.0° |
C23 | C24 | H3 | 122.1° | 120.0° |
C24 | C23 | H11 | 121.0° | 120.0° |
C23 | C22 | CL26 | 120.1° | 120.0° |
C23 | C22 | C21 | 126.1° | 119.9° |
C22 | C23 | H11 | 121.1° | 120.0° |
C06 | C01 | C02 | 115.5° | 109.5° |
C01 | C06 | C05 | 110.1° | 109.5° |
C06 | C01 | H012 | 107.9° | 109.5° |
C06 | C01 | H011 | 107.9° | 109.5° |
C01 | C06 | H062 | 109.3° | 109.5° |
C01 | C06 | H061 | 109.3° | 109.5° |
C01 | C02 | C03 | 112.3° | 109.5° |
C02 | C01 | H012 | 108.0° | 109.4° |
C02 | C01 | H011 | 107.9° | 109.5° |
C01 | C02 | H022 | 108.8° | 109.5° |
C01 | C02 | H021 | 108.8° | 109.5° |
C24 | C20 | CL25 | 114.2° | 120.0° |
C24 | C20 | C19 | 124.0° | 120.0° |
C20 | C24 | H3 | 122.1° | 120.0° |
CL26 | C22 | C21 | 113.8° | 120.0° |
C22 | C21 | C19 | 114.7° | 120.0° |
C22 | C21 | H2 | 122.7° | 120.0° |
C06 | C05 | N07 | 111.9° | 109.5° |
C06 | C05 | C04 | 112.6° | 109.5° |
C06 | C05 | H051 | 107.2° | 109.4° |
C05 | C06 | H062 | 109.3° | 109.5° |
C05 | C06 | H061 | 109.3° | 109.5° |
C02 | C03 | C04 | 111.1° | 109.5° |
C03 | C02 | H022 | 108.8° | 109.5° |
C03 | C02 | H021 | 108.8° | 109.5° |
C02 | C03 | H032 | 109.1° | 109.5° |
C02 | C03 | H031 | 109.1° | 109.4° |
CL25 | C20 | C19 | 121.7° | 120.0° |
C20 | C19 | C21 | 121.6° | 120.0° |
C20 | C19 | S16 | 124.2° | 120.0° |
C21 | C19 | S16 | 114.2° | 120.0° |
C19 | C21 | H2 | 122.7° | 120.0° |
N07 | C05 | C04 | 109.9° | 109.5° |
C05 | N07 | C08 | 110.9° | 111.0° |
N07 | C05 | H051 | 107.8° | 109.5° |
C05 | N07 | H4 | 109.1° | 111.0° |
C05 | C04 | C03 | 111.5° | 109.5° |
C05 | C04 | H042 | 109.0° | 109.4° |
C05 | C04 | H041 | 109.0° | 109.4° |
C04 | C05 | H051 | 107.2° | 109.4° |
C04 | C03 | H032 | 109.1° | 109.5° |
C04 | C03 | H031 | 109.1° | 109.5° |
C03 | C04 | H042 | 109.0° | 109.5° |
C03 | C04 | H041 | 109.0° | 109.5° |
C19 | S16 | O17 | 112.1° | 106.4° |
C19 | S16 | O18 | 111.2° | 106.4° |
C19 | S16 | N15 | 106.9° | 107.2° |
N07 | C08 | C09 | 113.5° | 109.5° |
C08 | N07 | H4 | 109.1° | 111.0° |
N07 | C08 | H6 | 108.4° | 109.4° |
N07 | C08 | H7 | 108.4° | 109.4° |
C08 | C09 | N11 | 124.4° | 127.1° |
C08 | C09 | C10 | 128.1° | 127.0° |
C09 | C08 | H6 | 108.5° | 109.5° |
C09 | C08 | H7 | 108.4° | 109.5° |
C09 | N11 | N12 | 107.8° | 108.7° |
N11 | C09 | C10 | 107.4° | 105.9° |
N11 | N12 | N13 | 109.4° | 110.7° |
N11 | N12 | H1 | 125.3° | 124.6° |
C09 | C10 | N13 | 108.3° | 105.9° |
C09 | C10 | C14 | 129.5° | 127.1° |
N12 | N13 | C10 | 107.0° | 108.8° |
N13 | N12 | H1 | 125.3° | 124.6° |
O17 | S16 | O18 | 108.2° | 123.1° |
O17 | S16 | N15 | 108.4° | 106.4° |
O18 | S16 | N15 | 110.0° | 106.4° |
S16 | N15 | C14 | 117.0° | 120.0° |
S16 | N15 | H10 | 107.6° | 120.0° |
N13 | C10 | C14 | 122.2° | 127.0° |
C10 | C14 | N15 | 109.1° | 109.4° |
C10 | C14 | H8 | 109.6° | 109.4° |
C10 | C14 | H9 | 109.6° | 109.5° |
N15 | C14 | H8 | 109.5° | 109.5° |
N15 | C14 | H9 | 109.6° | 109.5° |
C14 | N15 | H10 | 107.5° | 120.0° |
H012 | C01 | H011 | 109.5° | 109.5° |
H022 | C02 | H021 | 109.5° | 109.5° |
H032 | C03 | H031 | 109.4° | 109.5° |
H042 | C04 | H041 | 109.5° | 109.5° |
H062 | C06 | H061 | 109.5° | 109.4° |
H6 | C08 | H7 | 109.5° | 109.5° |
H8 | C14 | H9 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C23 | C22 | H11 | 180.0° | 180.0° |
C23 | C24 | C20 | H3 | 180.0° | 180.0° |
C24 | C23 | C22 | CL26 | 178.5° | 180.0° |
C24 | C23 | C22 | C21 | 2.0° | 0.3° |
C23 | C24 | C20 | CL25 | 176.6° | 180.0° |
C23 | C24 | C20 | C19 | 0.3° | 0.3° |
C22 | C23 | C24 | C20 | 1.3° | 0.0° |
C23 | C22 | CL26 | C21 | 177.0° | 179.7° |
C23 | C22 | C21 | C19 | 1.3° | 0.3° |
C23 | C22 | C21 | H2 | 178.7° | 179.7° |
C22 | C23 | C24 | H3 | 178.7° | 180.0° |
C06 | C01 | C02 | H012 | 120.9° | 120.0° |
C06 | C01 | C02 | H011 | 120.8° | 120.0° |
C01 | C06 | C05 | H062 | 120.1° | 120.0° |
C01 | C06 | C05 | H061 | 120.1° | 120.0° |
C06 | C01 | C02 | C03 | 49.5° | 60.0° |
C01 | C06 | C05 | N07 | 177.0° | 180.0° |
C01 | C06 | C05 | C04 | 52.6° | 60.0° |
C06 | C01 | H012 | H011 | 117.2° | 120.0° |
C06 | C01 | C02 | H022 | 169.9° | 180.0° |
C06 | C01 | C02 | H021 | 71.0° | 60.0° |
C01 | C06 | C05 | H051 | 65.1° | 59.9° |
C01 | C06 | H062 | H061 | 119.7° | 120.0° |
C02 | C01 | C06 | C05 | 49.3° | 60.0° |
C01 | C02 | C03 | H022 | 120.4° | 120.0° |
C01 | C02 | C03 | H021 | 120.4° | 120.0° |
C01 | C02 | C03 | C04 | 51.2° | 60.0° |
C02 | C01 | H012 | H011 | 117.3° | 120.0° |
C01 | C02 | H022 | H021 | 118.7° | 120.0° |
C01 | C02 | C03 | H032 | 69.0° | 60.0° |
C01 | C02 | C03 | H031 | 171.5° | 180.0° |
C02 | C01 | C06 | H062 | 70.8° | 60.0° |
C02 | C01 | C06 | H061 | 169.4° | 180.0° |
C24 | C20 | CL25 | C19 | 177.0° | 179.7° |
C24 | C20 | C19 | C21 | 0.3° | 0.3° |
C24 | C20 | C19 | S16 | 176.8° | 179.7° |
C20 | C24 | C23 | H11 | 178.7° | 180.0° |
CL26 | C22 | C21 | C19 | 178.1° | 180.0° |
CL26 | C22 | C21 | H2 | 2.0° | 0.0° |
CL26 | C22 | C23 | H11 | 1.5° | 0.0° |
C22 | C21 | C19 | C20 | 0.1° | 0.0° |
C22 | C21 | C19 | H2 | 180.0° | 180.0° |
C22 | C21 | C19 | S16 | 177.5° | 180.0° |
C21 | C22 | C23 | H11 | 178.1° | 179.8° |
C06 | C05 | N07 | C04 | 125.9° | 120.0° |
C06 | C05 | N07 | H051 | 117.6° | 120.0° |
C06 | C05 | C04 | H051 | 117.7° | 119.9° |
C06 | C05 | C04 | C03 | 57.3° | 60.0° |
C06 | C05 | N07 | C08 | 77.8° | 85.0° |
C05 | C06 | C01 | H012 | 71.6° | 180.0° |
C05 | C06 | C01 | H011 | 170.1° | 60.0° |
C06 | C05 | C04 | H042 | 63.0° | 180.0° |
C06 | C05 | C04 | H041 | 177.6° | 60.0° |
C05 | C06 | H062 | H061 | 119.7° | 120.0° |
C06 | C05 | N07 | H4 | 162.0° | 151.0° |
C02 | C03 | C04 | C05 | 55.5° | 60.0° |
C02 | C03 | C04 | H032 | 120.3° | 120.0° |
C02 | C03 | C04 | H031 | 120.3° | 120.0° |
C03 | C02 | C01 | H012 | 71.4° | 180.0° |
C03 | C02 | C01 | H011 | 170.3° | 60.0° |
C03 | C02 | H022 | H021 | 118.7° | 120.0° |
C02 | C03 | H032 | H031 | 119.2° | 120.0° |
C02 | C03 | C04 | H042 | 64.8° | 180.0° |
C02 | C03 | C04 | H041 | 175.9° | 60.0° |
CL25 | C20 | C19 | C21 | 177.0° | 180.0° |
CL25 | C20 | C19 | S16 | 0.1° | 0.0° |
CL25 | C20 | C24 | H3 | 3.4° | 0.1° |
C20 | C19 | C21 | S16 | 177.4° | 180.0° |
C20 | C19 | S16 | O17 | 55.9° | 178.6° |
C20 | C19 | S16 | O18 | 177.2° | 48.6° |
C20 | C19 | S16 | N15 | 62.7° | 65.0° |
C20 | C19 | C21 | H2 | 179.9° | 180.0° |
C19 | C20 | C24 | H3 | 179.7° | 179.8° |
C21 | C19 | S16 | O17 | 126.7° | 1.4° |
C21 | C19 | S16 | O18 | 5.5° | 131.4° |
C21 | C19 | S16 | N15 | 114.6° | 115.0° |
N07 | C05 | C04 | H051 | 116.9° | 120.0° |
N07 | C05 | C04 | C03 | 177.2° | 180.0° |
C05 | N07 | C08 | H4 | 120.2° | 124.0° |
C05 | N07 | C08 | C09 | 175.2° | 180.0° |
N07 | C05 | C04 | H042 | 62.5° | 60.0° |
N07 | C05 | C04 | H041 | 56.9° | 60.0° |
N07 | C05 | C06 | H062 | 56.9° | 60.0° |
N07 | C05 | C06 | H061 | 62.9° | 60.0° |
C05 | N07 | C08 | H6 | 54.6° | 60.0° |
C05 | N07 | C08 | H7 | 64.2° | 60.0° |
C05 | C04 | C03 | H042 | 120.3° | 120.0° |
C05 | C04 | C03 | H041 | 120.3° | 120.0° |
C04 | C05 | N07 | C08 | 156.3° | 155.0° |
C05 | C04 | C03 | H032 | 64.7° | 60.0° |
C05 | C04 | C03 | H031 | 175.8° | 180.0° |
C05 | C04 | H042 | H041 | 119.1° | 119.9° |
C04 | C05 | C06 | H062 | 67.5° | 60.1° |
C04 | C05 | C06 | H061 | 172.7° | 180.0° |
C04 | C05 | N07 | H4 | 36.1° | 31.0° |
C04 | C03 | C02 | H022 | 171.6° | 180.0° |
C04 | C03 | C02 | H021 | 69.2° | 60.0° |
C04 | C03 | H032 | H031 | 119.3° | 120.0° |
C03 | C04 | H042 | H041 | 119.1° | 120.0° |
C03 | C04 | C05 | H051 | 60.4° | 59.9° |
C19 | S16 | O17 | O18 | 123.0° | 122.9° |
C19 | S16 | O17 | N15 | 117.7° | 114.1° |
C19 | S16 | O18 | N15 | 118.2° | 114.1° |
C19 | S16 | N15 | C14 | 58.3° | 65.0° |
S16 | C19 | C21 | H2 | 2.5° | 0.0° |
C19 | S16 | N15 | H10 | 62.8° | 115.0° |
N07 | C08 | C09 | H6 | 120.6° | 120.0° |
N07 | C08 | C09 | H7 | 120.6° | 120.0° |
N07 | C08 | C09 | N11 | 67.5° | 90.0° |
N07 | C08 | C09 | C10 | 113.5° | 90.0° |
C08 | N07 | C05 | H051 | 39.8° | 35.0° |
N07 | C08 | H6 | H7 | 118.2° | 119.9° |
C08 | C09 | N11 | C10 | 179.2° | 180.0° |
C08 | C09 | N11 | N12 | 178.1° | 180.0° |
C08 | C09 | C10 | N13 | 178.1° | 179.9° |
C08 | C09 | C10 | C14 | 2.4° | 0.3° |
C09 | C08 | N07 | H4 | 64.6° | 56.0° |
C09 | C08 | H6 | H7 | 118.1° | 120.1° |
C09 | N11 | N12 | N13 | 0.8° | 0.0° |
N11 | C09 | C10 | N13 | 1.1° | 0.0° |
N11 | C09 | C10 | C14 | 178.4° | 179.7° |
C09 | N11 | N12 | H1 | 179.2° | 180.0° |
N11 | C09 | C08 | H6 | 53.1° | 150.0° |
N11 | C09 | C08 | H7 | 171.9° | 29.9° |
N12 | N11 | C09 | C10 | 1.1° | 0.0° |
N11 | N12 | N13 | H1 | 180.0° | 180.0° |
N11 | N12 | N13 | C10 | 0.1° | 0.0° |
C09 | C10 | N13 | N12 | 0.6° | 0.0° |
C09 | C10 | N13 | C14 | 179.5° | 179.8° |
C09 | C10 | C14 | N15 | 122.4° | 89.7° |
C10 | C09 | C08 | H6 | 125.9° | 30.0° |
C10 | C09 | C08 | H7 | 7.1° | 150.0° |
C09 | C10 | C14 | H8 | 2.4° | 30.3° |
C09 | C10 | C14 | H9 | 117.7° | 150.3° |
N12 | N13 | C10 | C14 | 178.9° | 179.7° |
O17 | S16 | O18 | N15 | 118.3° | 123.0° |
O17 | S16 | N15 | C14 | 179.3° | 178.5° |
O17 | S16 | N15 | H10 | 58.2° | 1.5° |
O18 | S16 | N15 | C14 | 62.6° | 48.6° |
O18 | S16 | N15 | H10 | 176.4° | 131.5° |
S16 | N15 | C14 | C10 | 102.9° | 165.0° |
S16 | N15 | C14 | H10 | 121.1° | 180.0° |
S16 | N15 | C14 | H8 | 17.0° | 45.0° |
S16 | N15 | C14 | H9 | 137.1° | 75.0° |
N13 | C10 | C14 | N15 | 58.2° | 90.0° |
C10 | N13 | N12 | H1 | 179.9° | 180.0° |
N13 | C10 | C14 | H8 | 178.2° | 150.0° |
N13 | C10 | C14 | H9 | 61.7° | 30.0° |
C10 | C14 | N15 | H8 | 120.0° | 119.9° |
C10 | C14 | N15 | H9 | 120.0° | 120.1° |
C10 | C14 | H8 | H9 | 120.1° | 120.0° |
C10 | C14 | N15 | H10 | 18.2° | 15.1° |
N15 | C14 | H8 | H9 | 120.2° | 120.1° |
H3 | C24 | C23 | H11 | 1.3° | 0.0° |
H012 | C01 | C02 | H022 | 49.0° | 60.0° |
H012 | C01 | C02 | H021 | 168.1° | 60.0° |
H012 | C01 | C06 | H062 | 168.3° | 60.0° |
H012 | C01 | C06 | H061 | 48.5° | 60.0° |
H011 | C01 | C02 | H022 | 69.3° | 60.0° |
H011 | C01 | C02 | H021 | 49.9° | 180.0° |
H011 | C01 | C06 | H062 | 50.1° | 180.0° |
H011 | C01 | C06 | H061 | 69.8° | 60.0° |
H022 | C02 | C03 | H032 | 51.4° | 60.0° |
H022 | C02 | C03 | H031 | 68.1° | 60.1° |
H021 | C02 | C03 | H032 | 170.5° | 180.0° |
H021 | C02 | C03 | H031 | 51.0° | 60.0° |
H032 | C03 | C04 | H042 | 175.0° | 60.0° |
H032 | C03 | C04 | H041 | 55.6° | 180.0° |
H031 | C03 | C04 | H042 | 55.5° | 60.0° |
H031 | C03 | C04 | H041 | 63.9° | 60.0° |
H042 | C04 | C05 | H051 | 179.3° | 60.1° |
H041 | C04 | C05 | H051 | 59.9° | 180.0° |
H051 | C05 | C06 | H062 | 174.9° | 180.0° |
H051 | C05 | C06 | H061 | 55.0° | 60.1° |
H051 | C05 | N07 | H4 | 80.4° | 88.9° |
H4 | N07 | C08 | H6 | 174.8° | 176.1° |
H4 | N07 | C08 | H7 | 56.0° | 64.0° |
H8 | C14 | N15 | H10 | 138.1° | 135.0° |
H9 | C14 | N15 | H10 | 101.8° | 105.0° |