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SummaryGeometryPCM/PTMRelated PDB entries

A1AG2

Bonds
First atomSecond atomBond order typeDistance
(experimental model)		Distance
(ideal model)		Properties
C02I01sing2.09Å2.11Å
C03C02doub1.38Å1.39ÅAromatic
C04C03sing1.39Å1.43ÅAromatic
C05C04doub1.39Å1.37ÅAromatic
C07O06sing1.44Å1.40Å
O08C07sing1.44Å1.41Å
O06C05sing1.37Å1.41Å
C09C05sing1.38Å1.41ÅAromatic
C10C09doub1.39Å1.39ÅAromatic
S11C10sing1.76Å1.81Å
C12S11sing1.76Å1.81Å
N13C12doub1.31Å1.33ÅAromatic
C14N13sing1.36Å1.35ÅAromatic
C15C14doub1.40Å1.41ÅAromatic
N16C15sing1.39Å1.45Å
N17C15sing1.33Å1.33ÅAromatic
C18N17doub1.32Å1.33ÅAromatic
N19C18sing1.32Å1.32ÅAromatic
C20N19doub1.33Å1.37ÅAromatic
N21C20sing1.38Å1.35ÅAromatic
C22N21sing1.46Å1.45Å
C23C22sing1.53Å1.60Å
C24C23sing1.53Å1.44Å
C25C24sing1.53Å1.45Å
C26C25sing1.53Å1.55Å
N27C26sing1.47Å1.43Å
C29C28sing1.51Å1.54Å
C30C29doub1.38Å1.39ÅAromatic
C31C30sing1.38Å1.39ÅAromatic
C32C31doub1.38Å1.38ÅAromatic
F33C32sing1.35Å1.36Å
C34C32sing1.40Å1.37ÅAromatic
C35C34sing1.47Å1.52Å
C37C34doub1.41Å1.38ÅAromatic
O38C37sing1.36Å1.39Å
C28N27sing1.47Å1.24Å
C39N27sing1.47Å1.45Å
C02C10sing1.39Å1.41ÅAromatic
C04O08sing1.37Å1.42Å
C12N21sing1.37Å1.33ÅAromatic
C14C20sing1.41Å1.36ÅAromatic
C23C39sing1.53Å1.56Å
C29C37sing1.39Å1.38ÅAromatic
C03H031sing1.08Å1.08Å
C07H072sing1.09Å1.10Å
C07H071sing1.09Å1.10Å
C09H091sing1.08Å1.08Å
C18H181sing1.08Å1.08Å
C22H222sing1.09Å1.10Å
C22H221sing1.09Å1.10Å
C23H231sing1.09Å1.10Å
C24H242sing1.09Å1.10Å
C24H241sing1.09Å1.10Å
C25H251sing1.09Å1.10Å
C25H252sing1.09Å1.10Å
C26H262sing1.09Å1.10Å
C26H261sing1.09Å1.10Å
C28H281sing1.09Å1.10Å
C28H282sing1.09Å1.10Å
C30H301sing1.08Å1.08Å
C31H311sing1.08Å1.08Å
C35H1sing1.08Å1.08Å
C39H391sing1.09Å1.10Å
C39H392sing1.09Å1.10Å
N16H161sing0.97Å1.00Å
N16H162sing0.97Å1.00Å
O38H381sing0.97Å0.95Å
C35O1doub1.21Å1.39Å
Angles
First atomSecond atomThird atomAngle
(experimental model)		Angle
(ideal model)
I01C02C03120.0°120.0°
I01C02C10122.4°120.0°
C02C03C04120.3°120.1°
C03C02C10117.6°120.0°
C02C03H031119.8°119.9°
C03C04C05120.6°120.0°
C03C04O08131.9°131.4°
C04C03H031119.9°120.0°
C04C05O06109.8°108.7°
C04C05C09119.8°119.9°
C05C04O08107.5°108.6°
O06C07O08108.1°103.7°
C07O06C05106.8°105.5°
O06C07H072109.8°110.5°
O06C07H071109.8°110.6°
C07O08C04107.7°105.5°
O08C07H072109.8°110.6°
O08C07H071109.8°110.7°
O06C05C09130.4°131.4°
C05C09C10119.2°120.0°
C05C09H091120.4°120.0°
C09C10S11116.0°120.0°
C09C10C02122.5°120.0°
C10C09H091120.4°120.0°
C10S11C12105.1°100.0°
S11C10C02121.5°120.0°
S11C12N13125.6°125.1°
S11C12N21124.2°125.1°
C12N13C14106.7°109.4°
N13C12N21110.2°109.8°
N13C14C15133.1°134.5°
N13C14C20108.3°107.3°
C14C15N16119.7°120.7°
C14C15N17118.0°118.5°
C15C14C20118.6°118.2°
N16C15N17122.3°120.8°
C15N16H161109.5°120.1°
C15N16H162109.5°120.0°
C15N17C18122.1°121.2°
N17C18N19121.8°122.4°
N17C18H181119.1°118.8°
C18N19C20119.6°120.6°
N19C18H181119.1°118.8°
N19C20N21133.2°134.7°
N19C20C14120.0°119.1°
C20N21C22127.0°126.3°
C20N21C12108.0°107.4°
N21C20C14106.8°106.2°
N21C22C23112.6°109.5°
C22N21C12125.0°126.3°
N21C22H222108.6°109.5°
N21C22H221108.7°109.4°
C22C23C24108.5°109.5°
C22C23C39109.1°109.4°
C23C22H222108.7°109.5°
C23C22H221108.7°109.5°
C22C23H231108.1°109.5°
C23C24C25113.5°109.1°
C24C23C39112.2°109.3°
C24C23H231110.2°109.6°
C23C24H242108.5°109.5°
C23C24H241108.5°109.6°
C24C25C26113.2°109.3°
C25C24H242108.4°109.5°
C25C24H241108.4°109.6°
C24C25H251108.5°109.5°
C24C25H252108.5°109.5°
C25C26N27111.4°109.5°
C26C25H251108.6°109.5°
C26C25H252108.5°109.5°
C25C26H262109.0°109.5°
C25C26H261109.0°109.5°
C26N27C28110.4°111.0°
C26N27C39110.3°111.2°
N27C26H262109.0°109.5°
N27C26H261109.0°109.5°
C28C29C30122.5°119.9°
C29C28N27110.4°109.5°
C28C29C37118.5°119.9°
C29C28H281109.2°109.5°
C29C28H282109.3°109.5°
C29C30C31120.5°120.5°
C30C29C37119.0°120.2°
C29C30H301119.7°119.7°
C30C31C32119.3°120.3°
C31C30H301119.8°119.7°
C30C31H311120.3°119.8°
C31C32F33122.2°120.1°
C31C32C34120.3°119.8°
C32C31H311120.3°119.8°
F33C32C34117.5°120.0°
C32C34C35117.8°120.3°
C32C34C37120.2°119.5°
C35C34C37122.0°120.2°
C34C35H1121.7°120.0°
C34C35O1116.7°120.0°
C34C37O38121.0°120.2°
C34C37C29120.6°119.7°
O38C37C29118.4°120.1°
C37O38H381109.5°114.0°
C28N27C39113.2°111.0°
N27C28H281109.3°109.5°
N27C28H282109.3°109.5°
N27C39C23115.3°109.5°
N27C39H391108.0°109.4°
N27C39H392108.0°109.5°
C39C23H231108.5°109.5°
C23C39H391108.0°109.5°
C23C39H392108.0°109.5°
H072C07H071109.5°110.5°
H222C22H221109.5°109.5°
H242C24H241109.4°109.5°
H251C25H252109.5°109.5°
H262C26H261109.5°109.5°
H281C28H282109.4°109.5°
H1C35O1121.6°120.0°
H391C39H392109.5°109.5°
H161N16H162109.5°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)		Torsion
(ideal model)
I01C02C03C10178.9°179.7°
I01C02C03C04179.4°180.0°
I01C02C10C09178.7°179.8°
I01C02C10S110.8°0.0°
I01C02C03H0310.6°0.0°
C02C03C04H031180.0°180.0°
C02C03C04C051.0°0.0°
C03C02C10C090.2°0.5°
C03C02C10S11179.7°179.8°
C02C03C04O08179.9°180.0°
C03C04C05O08179.1°180.0°
C03C04O08C07178.2°162.6°
C03C04C05O06179.6°180.0°
C03C04C05C090.8°0.0°
C04C03C02C100.5°0.2°
C04C05O06C072.1°17.3°
C05C04O08C072.8°17.3°
C04C05O06C09179.6°180.0°
C04C05C09C100.1°0.2°
C05C04C03H031179.0°180.0°
C04C05C09H091179.9°180.0°
O06C07O08H072119.8°118.5°
O06C07O08H071119.8°118.7°
C07O06C05C09177.5°162.7°
O06C07O08C044.2°27.2°
O06C07H072H071120.6°122.8°
O08C07O06C053.8°27.2°
O08C07H072H071120.6°122.9°
O06C05C09C10179.6°179.8°
O06C05C04O080.5°0.0°
C05O06C07H072115.9°145.7°
C05O06C07H071123.6°91.6°
O06C05C09H0910.4°0.0°
C05C09C10H091180.0°179.8°
C05C09C10S11179.9°179.8°
C05C09C10C020.4°0.5°
C09C05C04O08179.9°180.0°
C09C10S11C02179.5°179.8°
C09C10S11C1242.8°103.5°
C10S11C12N13104.2°4.9°
C10S11C12N2174.6°174.9°
S11C10C09H0910.0°0.0°
S11C12N13N21178.9°179.8°
S11C12N13C14179.4°180.0°
S11C12N21C20179.5°180.0°
S11C12N21C220.9°0.0°
C12S11C10C02136.7°76.7°
C12N13C14C15179.4°180.0°
N13C12N21C200.6°0.2°
N13C12N21C22179.9°179.8°
C12N13C14C200.2°0.1°
N13C14C15C20179.1°179.8°
N13C14C15N161.1°0.0°
N13C14C15N17179.3°180.0°
N13C14C20N19178.8°180.0°
N13C14C20N210.2°0.0°
C14N13C12N210.5°0.2°
C14C15N16N17179.6°180.0°
C14C15N17C180.4°0.0°
C15C14C20N190.5°0.1°
C15C14C20N21179.2°179.9°
C14C15N16H161179.6°0.0°
C14C15N16H16260.4°180.0°
N16C15N17C18180.0°180.0°
N16C15C14C20179.8°179.8°
C15N16H161H162120.0°180.0°
C15N17C18N190.1°0.2°
N17C15C14C200.2°0.2°
C15N17C18H181179.9°180.0°
N17C15N16H1610.0°180.0°
N17C15N16H162120.0°0.0°
N17C18N19H181180.0°179.8°
N17C18N19C200.8°0.2°
C18N19C20N21179.3°179.9°
C18N19C20C141.0°0.0°
N19C20N21C14178.4°180.0°
N19C20N21C221.6°0.2°
N19C20N21C12178.9°179.9°
C20N19C18H181179.2°180.0°
C20N21C22C12179.5°180.0°
C20N21C22C2379.2°90.0°
C20N21C22H222160.3°150.0°
C20N21C22H22141.2°30.0°
N21C22C23H222120.4°120.0°
N21C22C23H221120.5°120.0°
N21C22C23C2471.1°65.2°
C22N21C20C14180.0°179.9°
N21C22C23C39166.4°175.0°
N21C22H222H221118.6°120.0°
N21C22C23H23148.5°55.0°
C22C23C24C39120.7°119.9°
C22C23C24H231118.2°120.1°
C22C23C24C25165.5°177.6°
C22C23C39N27167.0°179.1°
C23C22N21C12100.2°90.0°
C22C23C39H231117.6°120.1°
C23C22H222H221118.6°120.1°
C22C23C24H24273.9°62.6°
C22C23C24H24144.9°57.6°
C22C23C39H39172.2°59.1°
C22C23C39H39246.1°60.9°
C23C24C25H242120.6°119.9°
C23C24C25H241120.6°120.0°
C23C24C25C2650.5°57.7°
C24C23C39N2746.6°59.2°
C24C23C39H231122.1°120.1°
C24C23C22H22249.4°174.8°
C24C23C22H221168.5°54.8°
C23C24H242H241118.2°120.2°
C23C24C25H25170.1°62.3°
C23C24C25H252171.0°177.6°
C24C23C39H391167.5°60.7°
C24C23C39H39274.2°179.2°
C24C25C26H251120.6°120.0°
C24C25C26H252120.5°120.0°
C24C25C26N2756.0°59.2°
C25C24C23C3944.8°57.7°
C25C24C23H23176.3°62.3°
C25C24H242H241118.1°120.1°
C24C25H251H252118.3°120.1°
C24C25C26H262176.3°179.2°
C24C25C26H26164.3°60.8°
C25C26N27H262120.3°120.0°
C25C26N27H261120.3°120.0°
C25C26N27C28178.7°174.1°
C25C26N27C3955.4°61.7°
C26C25C24H242171.1°177.6°
C26C25C24H24170.1°62.3°
C26C25H251H252118.3°120.1°
C25C26H262H261119.1°120.0°
C26N27C28C29174.2°65.8°
C26N27C28C39124.3°124.2°
C26N27C39C2352.1°61.7°
N27C26C25H25164.5°60.8°
N27C26C25H252176.6°179.2°
N27C26H262H261119.1°120.0°
C26N27C28H28165.6°174.2°
C26N27C28H28254.1°54.2°
C26N27C39H391173.0°58.3°
C26N27C39H39268.7°178.2°
C28C29C30C37179.7°179.7°
C28C29C30C31179.5°180.0°
C28C29C37C34178.9°179.8°
C28C29C37O380.2°0.0°
C29C28N27H281120.1°120.0°
C29C28N27H282120.1°120.0°
C29C28N27C3961.5°170.0°
C29C28H281H282119.6°120.0°
C28C29C30H3010.5°0.1°
C29C30C31H301180.0°179.9°
C29C30C31C320.4°0.1°
C30C29C37C341.4°0.5°
C30C29C37O38179.9°179.7°
C30C29C28N27129.8°99.7°
C30C29C28H2819.6°20.3°
C30C29C28H282110.1°140.3°
C29C30C31H311179.6°180.0°
C30C31C32H311180.0°180.0°
C30C31C32F33179.8°180.0°
C30C31C32C340.6°0.1°
C31C30C29C370.8°0.3°
C31C32F33C34179.2°179.9°
C31C32C34C35179.4°180.0°
C31C32C34C371.3°0.3°
C32C31C30H301179.6°180.0°
F33C32C34C351.4°0.1°
F33C32C34C37179.5°179.8°
F33C32C31H3110.2°0.0°
C32C34C35C37178.1°179.7°
C32C34C37O38179.7°179.7°
C32C34C37C291.6°0.5°
C34C32C31H311179.3°180.0°
C32C34C35H14.9°0.0°
C32C34C35O1175.1°180.0°
C35C34C37O381.6°0.0°
C35C34C37C29179.7°179.8°
C34C35H1O1180.0°179.9°
C34C37O38C29178.7°179.8°
C37C34C35H1177.0°179.8°
C34C37O38H3813.1°89.7°
C37C34C35O13.0°0.3°
C28N27C39C23176.4°174.2°
N27C28C29C3750.5°80.0°
C28N27C26H26258.4°54.1°
C28N27C26H26161.0°65.8°
N27C28H281H282119.6°120.0°
C28N27C39H39162.7°65.9°
C28N27C39H39255.6°54.1°
N27C39C23H391120.9°119.9°
N27C39C23H392120.9°120.0°
N27C39C23H23175.5°60.9°
C39N27C26H262175.7°178.3°
C39N27C26H26164.9°58.3°
C39N27C28H28158.6°50.0°
C39N27C28H282178.4°70.0°
N27C39H391H392117.3°119.9°
C10C02C03H031179.5°179.8°
C02C10C09H091179.6°179.8°
O08C04C03H0310.1°0.0°
C04O08C07H072115.6°145.7°
C04O08C07H071123.9°91.5°
C12N21C20C140.4°0.1°
C12N21C22H22220.2°30.0°
C12N21C22H221139.3°150.0°
C39C23C22H22273.2°55.0°
C39C23C22H22145.9°65.0°
C39C23C24H242165.4°177.6°
C39C23C24H24175.8°62.2°
C23C39H391H392117.3°120.1°
C37C29C28H281170.7°160.0°
C37C29C28H28269.6°40.0°
C37C29C30H301179.2°179.8°
C29C37O38H381178.2°90.1°
H222C22C23H231168.9°65.0°
H221C22C23H23172.0°174.9°
H231C23C24H24244.3°57.6°
H231C23C24H241163.1°177.7°
H231C23C39H39145.4°179.2°
H231C23C39H392163.7°59.1°
H242C24C25H25150.5°57.6°
H242C24C25H25268.4°62.5°
H241C24C25H251169.3°177.8°
H241C24C25H25250.4°57.7°
H251C25C26H26255.8°59.2°
H251C25C26H261175.2°179.2°
H252C25C26H26263.1°60.8°
H252C25C26H26156.3°59.1°
H301C30C31H3110.4°0.0°

259693

PDB entries from 2026-09-16

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