235
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C35 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
C35 | C36 | doub | 1.38Å | 1.42Å | Aromatic |
C35 | H35 | sing | 1.08Å | 1.08Å | |
C36 | C37 | sing | 1.38Å | 1.42Å | Aromatic |
C36 | H36 | sing | 1.08Å | 1.08Å | |
C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
C37 | H37 | sing | 1.08Å | 1.08Å | |
C38 | C39 | sing | 1.38Å | 1.42Å | Aromatic |
C38 | H38 | sing | 1.08Å | 1.08Å | |
C39 | C34 | doub | 1.38Å | 1.42Å | Aromatic |
C39 | H39 | sing | 1.08Å | 1.08Å | |
C34 | S32 | sing | 1.76Å | 1.75Å | |
S32 | N31 | sing | 1.66Å | 1.66Å | |
S32 | O33 | doub | 1.42Å | 1.44Å | |
S32 | O32 | doub | 1.42Å | 1.50Å | |
N31 | C27 | sing | 1.46Å | 1.42Å | |
N31 | HN31 | sing | 0.97Å | 1.00Å | |
C27 | C28 | sing | 1.53Å | 1.56Å | |
C27 | P24 | sing | 1.82Å | 1.84Å | |
C27 | H27 | sing | 1.09Å | 1.10Å | |
C28 | C30 | sing | 1.53Å | 1.53Å | |
C28 | C29 | sing | 1.53Å | 1.53Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
C30 | H303 | sing | 1.09Å | 1.10Å | |
C29 | H291 | sing | 1.09Å | 1.10Å | |
C29 | H292 | sing | 1.09Å | 1.10Å | |
C29 | H293 | sing | 1.09Å | 1.10Å | |
P24 | O25 | doub | 1.48Å | 1.48Å | |
P24 | C15 | sing | 1.82Å | 1.83Å | |
P24 | O26 | sing | 1.61Å | 1.49Å | |
O26 | HO26 | sing | 0.97Å | 0.95Å | |
C15 | C1 | sing | 1.53Å | 1.55Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C1 | C3 | sing | 1.51Å | 1.54Å | |
C1 | C2 | sing | 1.51Å | 1.55Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | O14 | doub | 1.21Å | 1.25Å | |
C2 | O13 | sing | 1.34Å | 1.26Å | |
O13 | HO13 | sing | 0.97Å | 0.95Å | |
C3 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C9 | sing | 1.51Å | 1.53Å | |
C9 | N10 | sing | 1.47Å | 1.47Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
N10 | H101 | sing | 1.01Å | 1.00Å | |
N10 | H102 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C34 | C35 | C36 | 120.2° | 120.0° |
C34 | C35 | H35 | 119.9° | 120.0° |
C35 | C34 | C39 | 119.9° | 120.0° |
C35 | C34 | S32 | 120.0° | 120.0° |
C36 | C35 | H35 | 119.9° | 120.0° |
C35 | C36 | C37 | 119.8° | 120.0° |
C35 | C36 | H36 | 120.1° | 120.0° |
C37 | C36 | H36 | 120.1° | 120.0° |
C36 | C37 | C38 | 120.0° | 120.0° |
C36 | C37 | H37 | 120.0° | 120.0° |
C38 | C37 | H37 | 120.0° | 120.0° |
C37 | C38 | C39 | 120.2° | 120.0° |
C37 | C38 | H38 | 119.9° | 120.0° |
C39 | C38 | H38 | 119.9° | 120.0° |
C38 | C39 | C34 | 120.0° | 120.0° |
C38 | C39 | H39 | 120.0° | 120.0° |
C34 | C39 | H39 | 120.0° | 120.0° |
C39 | C34 | S32 | 120.1° | 120.0° |
C34 | S32 | N31 | 110.5° | 107.3° |
C34 | S32 | O33 | 109.2° | 106.3° |
C34 | S32 | O32 | 108.8° | 106.4° |
N31 | S32 | O33 | 109.1° | 106.4° |
N31 | S32 | O32 | 109.7° | 106.4° |
S32 | N31 | C27 | 124.8° | 120.0° |
S32 | N31 | HN31 | 104.7° | 120.0° |
O33 | S32 | O32 | 109.4° | 123.2° |
C27 | N31 | HN31 | 104.6° | 120.0° |
N31 | C27 | C28 | 111.6° | 109.5° |
N31 | C27 | P24 | 109.6° | 109.5° |
N31 | C27 | H27 | 109.6° | 109.5° |
C28 | C27 | P24 | 114.0° | 109.5° |
C28 | C27 | H27 | 104.8° | 109.4° |
C27 | C28 | C30 | 113.2° | 109.5° |
C27 | C28 | C29 | 110.7° | 109.5° |
C27 | C28 | H28 | 105.9° | 109.4° |
P24 | C27 | H27 | 106.9° | 109.5° |
C27 | P24 | O25 | 107.0° | 109.5° |
C27 | P24 | C15 | 114.2° | 109.5° |
C27 | P24 | O26 | 103.8° | 109.5° |
C30 | C28 | C29 | 109.1° | 109.5° |
C30 | C28 | H28 | 107.6° | 109.5° |
C28 | C30 | H301 | 109.5° | 109.5° |
C28 | C30 | H302 | 109.5° | 109.5° |
C28 | C30 | H303 | 109.5° | 109.5° |
C29 | C28 | H28 | 110.3° | 109.5° |
C28 | C29 | H291 | 109.5° | 109.5° |
C28 | C29 | H292 | 109.5° | 109.5° |
C28 | C29 | H293 | 109.5° | 109.4° |
H301 | C30 | H302 | 109.5° | 109.4° |
H301 | C30 | H303 | 109.4° | 109.5° |
H302 | C30 | H303 | 109.5° | 109.5° |
H291 | C29 | H292 | 109.5° | 109.4° |
H291 | C29 | H293 | 109.4° | 109.5° |
H292 | C29 | H293 | 109.5° | 109.5° |
O25 | P24 | C15 | 107.2° | 109.5° |
O25 | P24 | O26 | 117.1° | 109.5° |
C15 | P24 | O26 | 107.7° | 109.5° |
P24 | C15 | C1 | 112.7° | 109.5° |
P24 | C15 | H151 | 108.4° | 109.5° |
P24 | C15 | H152 | 107.7° | 109.5° |
P24 | O26 | HO26 | 109.5° | 114.0° |
C1 | C15 | H151 | 108.4° | 109.4° |
C1 | C15 | H152 | 107.6° | 109.5° |
C15 | C1 | C3 | 110.7° | 109.5° |
C15 | C1 | C2 | 112.9° | 109.4° |
C15 | C1 | H1 | 105.6° | 109.5° |
H151 | C15 | H152 | 112.1° | 109.4° |
C3 | C1 | C2 | 107.7° | 109.5° |
C3 | C1 | H1 | 111.1° | 109.5° |
C1 | C3 | C8 | 118.9° | 120.0° |
C1 | C3 | C4 | 121.2° | 120.0° |
C2 | C1 | H1 | 108.8° | 109.5° |
C1 | C2 | O14 | 116.4° | 120.0° |
C1 | C2 | O13 | 117.8° | 120.0° |
O14 | C2 | O13 | 125.8° | 120.0° |
C2 | O13 | HO13 | 109.5° | 117.0° |
C8 | C3 | C4 | 119.7° | 120.0° |
C3 | C8 | C7 | 120.1° | 120.0° |
C3 | C8 | H8 | 119.9° | 120.0° |
C3 | C4 | C5 | 120.1° | 120.0° |
C3 | C4 | H4 | 120.0° | 120.0° |
C7 | C8 | H8 | 119.9° | 120.0° |
C8 | C7 | C6 | 120.1° | 120.0° |
C8 | C7 | C9 | 119.7° | 120.0° |
C5 | C4 | H4 | 120.0° | 120.0° |
C4 | C5 | C6 | 119.8° | 120.0° |
C4 | C5 | H5 | 120.1° | 120.0° |
C6 | C5 | H5 | 120.1° | 120.0° |
C5 | C6 | C7 | 120.1° | 120.0° |
C5 | C6 | H6 | 119.9° | 119.9° |
C7 | C6 | H6 | 120.0° | 120.0° |
C6 | C7 | C9 | 120.2° | 120.0° |
C7 | C9 | N10 | 109.1° | 109.5° |
C7 | C9 | H91 | 109.6° | 109.5° |
C7 | C9 | H92 | 109.6° | 109.5° |
N10 | C9 | H91 | 109.6° | 109.4° |
N10 | C9 | H92 | 109.7° | 109.5° |
C9 | N10 | H101 | 109.5° | 111.0° |
C9 | N10 | H102 | 109.5° | 111.0° |
H91 | C9 | H92 | 109.2° | 109.4° |
H101 | N10 | H102 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C34 | C35 | C36 | H35 | 180.0° | 179.7° |
C34 | C35 | C36 | C37 | 0.1° | 0.1° |
C34 | C35 | C36 | H36 | 179.9° | 180.0° |
C35 | C34 | C39 | C38 | 0.1° | 0.1° |
C35 | C34 | C39 | S32 | 178.7° | 180.0° |
C35 | C34 | C39 | H39 | 179.9° | 180.0° |
C35 | C34 | S32 | N31 | 140.3° | 90.0° |
C35 | C34 | S32 | O33 | 20.2° | 156.5° |
C35 | C34 | S32 | O32 | 99.2° | 23.6° |
C35 | C36 | C37 | H36 | 180.0° | 179.9° |
C35 | C36 | C37 | C38 | 0.1° | 0.1° |
C35 | C36 | C37 | H37 | 179.9° | 180.0° |
C36 | C35 | C34 | C39 | 0.0° | 0.0° |
C36 | C35 | C34 | S32 | 178.7° | 180.0° |
H35 | C35 | C36 | C37 | 179.9° | 179.7° |
H35 | C35 | C36 | H36 | 0.1° | 0.3° |
H35 | C35 | C34 | C39 | 180.0° | 179.6° |
H35 | C35 | C34 | S32 | 1.3° | 0.4° |
C36 | C37 | C38 | H37 | 180.0° | 180.0° |
C36 | C37 | C38 | C39 | 0.0° | 0.0° |
C36 | C37 | C38 | H38 | 180.0° | 180.0° |
H36 | C36 | C37 | C38 | 179.9° | 180.0° |
H36 | C36 | C37 | H37 | 0.1° | 0.0° |
C37 | C38 | C39 | H38 | 180.0° | 180.0° |
C37 | C38 | C39 | C34 | 0.0° | 0.1° |
C37 | C38 | C39 | H39 | 180.0° | 180.0° |
H37 | C37 | C38 | C39 | 180.0° | 179.9° |
H37 | C37 | C38 | H38 | 0.0° | 0.0° |
C38 | C39 | C34 | H39 | 180.0° | 179.9° |
C38 | C39 | C34 | S32 | 178.8° | 179.9° |
H38 | C38 | C39 | C34 | 180.0° | 179.9° |
H38 | C38 | C39 | H39 | 0.0° | 0.0° |
C39 | C34 | S32 | N31 | 41.0° | 90.0° |
C39 | C34 | S32 | O33 | 161.1° | 23.5° |
C39 | C34 | S32 | O32 | 79.5° | 156.4° |
H39 | C39 | C34 | S32 | 1.2° | 0.0° |
C34 | S32 | N31 | O33 | 120.1° | 113.5° |
C34 | S32 | N31 | O32 | 120.0° | 113.6° |
C34 | S32 | O33 | O32 | 119.0° | 122.9° |
C34 | S32 | N31 | C27 | 148.6° | 65.1° |
C34 | S32 | N31 | HN31 | 91.4° | 114.8° |
N31 | S32 | O33 | O32 | 120.0° | 123.0° |
S32 | N31 | C27 | HN31 | 120.0° | 179.9° |
S32 | N31 | C27 | C28 | 111.1° | 112.0° |
S32 | N31 | C27 | P24 | 121.6° | 127.9° |
S32 | N31 | C27 | H27 | 4.5° | 7.9° |
O33 | S32 | N31 | C27 | 91.3° | 48.3° |
O33 | S32 | N31 | HN31 | 28.7° | 131.7° |
O32 | S32 | N31 | C27 | 28.6° | 178.7° |
O32 | S32 | N31 | HN31 | 148.6° | 1.2° |
N31 | C27 | C28 | P24 | 124.9° | 120.0° |
N31 | C27 | C28 | H27 | 118.5° | 120.0° |
N31 | C27 | P24 | H27 | 118.8° | 120.0° |
N31 | C27 | C28 | C30 | 53.4° | 174.4° |
N31 | C27 | C28 | C29 | 69.4° | 54.4° |
N31 | C27 | C28 | H28 | 171.1° | 65.6° |
N31 | C27 | P24 | O25 | 175.6° | 45.5° |
N31 | C27 | P24 | C15 | 57.1° | 165.5° |
N31 | C27 | P24 | O26 | 59.9° | 74.5° |
HN31 | N31 | C27 | C28 | 8.9° | 68.0° |
HN31 | N31 | C27 | P24 | 118.4° | 52.0° |
HN31 | N31 | C27 | H27 | 124.5° | 172.0° |
C28 | C27 | P24 | H27 | 115.3° | 120.0° |
C27 | C28 | C30 | C29 | 123.7° | 120.0° |
C27 | C28 | C30 | H28 | 116.7° | 119.9° |
C27 | C28 | C29 | H28 | 116.8° | 119.9° |
C27 | C28 | C30 | H301 | 130.1° | 51.0° |
C27 | C28 | C30 | H302 | 109.9° | 171.0° |
C27 | C28 | C30 | H303 | 10.1° | 69.0° |
C27 | C28 | C29 | H291 | 6.1° | 61.5° |
C27 | C28 | C29 | H292 | 126.1° | 178.5° |
C27 | C28 | C29 | H293 | 113.9° | 58.5° |
C28 | C27 | P24 | O25 | 49.7° | 165.5° |
C28 | C27 | P24 | C15 | 68.8° | 74.5° |
C28 | C27 | P24 | O26 | 174.2° | 45.5° |
P24 | C27 | C28 | C30 | 71.5° | 65.5° |
P24 | C27 | C28 | C29 | 165.7° | 174.4° |
P24 | C27 | C28 | H28 | 46.2° | 54.5° |
C27 | P24 | O25 | C15 | 122.9° | 120.0° |
C27 | P24 | O25 | O26 | 116.0° | 120.0° |
C27 | P24 | C15 | O26 | 114.7° | 120.0° |
C27 | P24 | O26 | HO26 | 167.8° | 54.1° |
C27 | P24 | C15 | C1 | 161.7° | 170.0° |
C27 | P24 | C15 | H151 | 78.3° | 50.0° |
C27 | P24 | C15 | H152 | 43.1° | 70.0° |
H27 | C27 | C28 | C30 | 172.0° | 54.5° |
H27 | C27 | C28 | C29 | 49.1° | 65.6° |
H27 | C27 | C28 | H28 | 70.4° | 174.5° |
H27 | C27 | P24 | O25 | 65.6° | 74.5° |
H27 | C27 | P24 | C15 | 175.9° | 45.5° |
H27 | C27 | P24 | O26 | 58.9° | 165.5° |
C30 | C28 | C29 | H28 | 117.9° | 120.1° |
C28 | C30 | H301 | H302 | 120.0° | 120.0° |
C28 | C30 | H301 | H303 | 120.0° | 120.0° |
C28 | C30 | H302 | H303 | 120.0° | 120.1° |
C30 | C28 | C29 | H291 | 119.2° | 178.5° |
C30 | C28 | C29 | H292 | 0.9° | 58.5° |
C30 | C28 | C29 | H293 | 120.9° | 61.5° |
C29 | C28 | C30 | H301 | 106.2° | 69.0° |
C29 | C28 | C30 | H302 | 13.8° | 51.0° |
C29 | C28 | C30 | H303 | 133.9° | 171.0° |
C28 | C29 | H291 | H292 | 120.0° | 120.0° |
C28 | C29 | H291 | H293 | 120.0° | 120.0° |
C28 | C29 | H292 | H293 | 120.0° | 120.0° |
H28 | C28 | C30 | H301 | 13.5° | 171.0° |
H28 | C28 | C30 | H302 | 133.5° | 69.1° |
H28 | C28 | C30 | H303 | 106.5° | 51.0° |
H28 | C28 | C29 | H291 | 122.9° | 58.4° |
H28 | C28 | C29 | H292 | 117.1° | 61.6° |
H28 | C28 | C29 | H293 | 2.9° | 178.4° |
H301 | C30 | H302 | H303 | 120.0° | 120.0° |
H291 | C29 | H292 | H293 | 120.0° | 120.0° |
O25 | P24 | C15 | O26 | 126.8° | 120.0° |
O25 | P24 | O26 | HO26 | 50.0° | 174.2° |
O25 | P24 | C15 | C1 | 79.9° | 50.0° |
O25 | P24 | C15 | H151 | 40.1° | 70.0° |
O25 | P24 | C15 | H152 | 161.6° | 170.0° |
C15 | P24 | O26 | HO26 | 70.8° | 65.8° |
P24 | C15 | C1 | H151 | 120.0° | 120.0° |
P24 | C15 | C1 | H152 | 118.6° | 120.1° |
P24 | C15 | H151 | H152 | 118.7° | 120.0° |
P24 | C15 | C1 | C3 | 171.0° | 165.0° |
P24 | C15 | C1 | C2 | 68.2° | 75.0° |
P24 | C15 | C1 | H1 | 50.7° | 45.0° |
O26 | P24 | C15 | C1 | 47.0° | 70.0° |
O26 | P24 | C15 | H151 | 166.9° | 170.0° |
O26 | P24 | C15 | H152 | 71.6° | 50.0° |
C1 | C15 | H151 | H152 | 118.7° | 120.0° |
C15 | C1 | C3 | C2 | 123.9° | 120.0° |
C15 | C1 | C3 | H1 | 117.1° | 120.0° |
C15 | C1 | C2 | H1 | 117.0° | 120.0° |
C15 | C1 | C2 | O14 | 147.9° | 0.0° |
C15 | C1 | C2 | O13 | 33.7° | 180.0° |
C15 | C1 | C3 | C8 | 129.5° | 120.0° |
C15 | C1 | C3 | C4 | 55.3° | 59.7° |
H151 | C15 | C1 | C3 | 51.0° | 45.0° |
H151 | C15 | C1 | C2 | 171.8° | 165.0° |
H151 | C15 | C1 | H1 | 69.3° | 75.0° |
H152 | C15 | C1 | C3 | 70.4° | 74.9° |
H152 | C15 | C1 | C2 | 50.4° | 45.0° |
H152 | C15 | C1 | H1 | 169.2° | 165.0° |
C3 | C1 | C2 | H1 | 120.5° | 120.0° |
C3 | C1 | C2 | O14 | 89.6° | 120.0° |
C3 | C1 | C2 | O13 | 88.8° | 60.0° |
C1 | C3 | C8 | C4 | 175.3° | 179.7° |
C1 | C3 | C8 | C7 | 174.8° | 180.0° |
C1 | C3 | C8 | H8 | 5.2° | 0.0° |
C1 | C3 | C4 | C5 | 174.6° | 180.0° |
C1 | C3 | C4 | H4 | 5.4° | 0.0° |
C1 | C2 | O14 | O13 | 178.2° | 180.0° |
C1 | C2 | O13 | HO13 | 178.2° | 180.0° |
C2 | C1 | C3 | C8 | 106.6° | 120.0° |
C2 | C1 | C3 | C4 | 68.6° | 60.3° |
H1 | C1 | C2 | O14 | 31.0° | 119.9° |
H1 | C1 | C2 | O13 | 150.6° | 60.0° |
H1 | C1 | C3 | C8 | 12.5° | 0.0° |
H1 | C1 | C3 | C4 | 172.3° | 179.7° |
O14 | C2 | O13 | HO13 | 0.0° | 0.1° |
C3 | C8 | C7 | H8 | 180.0° | 180.0° |
C8 | C3 | C4 | C5 | 0.6° | 0.3° |
C8 | C3 | C4 | H4 | 179.5° | 179.7° |
C3 | C8 | C7 | C6 | 0.3° | 0.0° |
C3 | C8 | C7 | C9 | 179.1° | 180.0° |
C4 | C3 | C8 | C7 | 0.5° | 0.3° |
C4 | C3 | C8 | H8 | 179.5° | 179.7° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.3° | 0.1° |
C3 | C4 | C5 | H5 | 179.7° | 180.0° |
C8 | C7 | C6 | C5 | 0.0° | 0.4° |
C8 | C7 | C6 | C9 | 179.4° | 179.9° |
C8 | C7 | C6 | H6 | 180.0° | 180.0° |
C8 | C7 | C9 | N10 | 83.4° | 90.0° |
C8 | C7 | C9 | H91 | 36.6° | 150.0° |
C8 | C7 | C9 | H92 | 156.5° | 30.0° |
H8 | C8 | C7 | C6 | 179.8° | 179.9° |
H8 | C8 | C7 | C9 | 0.8° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.0° | 0.4° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
H4 | C4 | C5 | C6 | 179.7° | 180.0° |
H4 | C4 | C5 | H5 | 0.3° | 0.0° |
C5 | C6 | C7 | H6 | 180.0° | 179.6° |
C5 | C6 | C7 | C9 | 179.4° | 179.7° |
H5 | C5 | C6 | C7 | 180.0° | 179.6° |
H5 | C5 | C6 | H6 | 0.0° | 0.1° |
C6 | C7 | C9 | N10 | 96.0° | 90.0° |
C6 | C7 | C9 | H91 | 144.0° | 29.9° |
C6 | C7 | C9 | H92 | 24.1° | 149.9° |
H6 | C6 | C7 | C9 | 0.6° | 0.1° |
C7 | C9 | N10 | H91 | 120.0° | 120.0° |
C7 | C9 | N10 | H92 | 120.1° | 120.1° |
C7 | C9 | H91 | H92 | 120.1° | 120.0° |
C7 | C9 | N10 | H101 | 179.7° | 179.9° |
C7 | C9 | N10 | H102 | 60.3° | 56.0° |
N10 | C9 | H91 | H92 | 120.2° | 120.0° |
C9 | N10 | H101 | H102 | 120.0° | 124.0° |
H91 | C9 | N10 | H101 | 59.7° | 59.9° |
H91 | C9 | N10 | H102 | 179.7° | 176.0° |
H92 | C9 | N10 | H101 | 60.2° | 60.0° |
H92 | C9 | N10 | H102 | 59.8° | 64.0° |