TMS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.34Å	1.34Å
C1	C3	sing	1.47Å	1.48Å
C1	HE2	sing	1.08Å	1.10Å
O20	C20	sing	1.43Å	1.42Å
O20	C11	sing	1.36Å	1.35Å
C20	HGA	sing	1.09Å	1.08Å
C20	HGB	sing	1.09Å	1.08Å
C20	HGC	sing	1.09Å	1.08Å
O21	C21	sing	1.43Å	1.40Å
O21	C14	sing	1.36Å	1.38Å
C21	H1A	sing	1.09Å	1.08Å
C21	H1B	sing	1.09Å	1.08Å
C21	H1C	sing	1.09Å	1.08Å
O22	C22	sing	1.43Å	1.42Å
O22	C12	sing	1.36Å	1.35Å
C22	HFA	sing	1.09Å	1.08Å
C22	HFB	sing	1.09Å	1.08Å
C22	HFC	sing	1.09Å	1.08Å
C2	C4	sing	1.47Å	1.48Å
C2	HE3	sing	1.08Å	1.10Å
C3	C5	doub	1.40Å	1.41Å	Aromatic
C3	C6	sing	1.40Å	1.41Å	Aromatic
C4	C7	doub	1.40Å	1.41Å	Aromatic
C4	C8	sing	1.40Å	1.41Å	Aromatic
C5	C9	sing	1.37Å	1.41Å	Aromatic
C5	HC4	sing	1.08Å	1.10Å
C6	C10	doub	1.37Å	1.41Å	Aromatic
C6	HC5	sing	1.08Å	1.10Å
C7	C11	sing	1.38Å	1.41Å	Aromatic
C7	HB6	sing	1.08Å	1.10Å
C8	C12	doub	1.38Å	1.41Å	Aromatic
C8	HB7	sing	1.08Å	1.10Å
C9	C13	doub	1.40Å	1.41Å	Aromatic
C9	HD8	sing	1.08Å	1.10Å
C10	C13	sing	1.40Å	1.41Å	Aromatic
C10	HD9	sing	1.08Å	1.10Å
C11	C14	doub	1.39Å	1.41Å	Aromatic
C12	C14	sing	1.39Å	1.41Å	Aromatic
C13	C15	sing	1.48Å	1.49Å
C15	N1	sing	1.35Å	1.34Å
C15	O1	doub	1.22Å	1.23Å
N1	C16	sing	1.47Å	1.45Å
N1	H1	sing	0.97Å	1.01Å
C16	C17	sing	1.53Å	1.48Å
C16	HJB	sing	1.09Å	1.12Å
C16	HJA	sing	1.09Å	1.11Å
C17	C18	sing	1.53Å	1.48Å
C17	HKA	sing	1.09Å	1.12Å
C17	HKB	sing	1.09Å	1.12Å
C18	O2	sing	1.43Å	1.43Å
C18	HLB	sing	1.09Å	1.12Å
C18	HLA	sing	1.09Å	1.11Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	123.8°	120.0°
C2	C1	HE2	118.2°	120.0°
C1	C2	C4	124.3°	120.0°
C1	C2	HE3	117.9°	120.0°
C3	C1	HE2	118.0°	120.0°
C1	C3	C5	119.4°	120.0°
C1	C3	C6	122.2°	120.0°
C20	O20	C11	118.1°	106.8°
O20	C20	HGA	109.5°	109.4°
O20	C20	HGB	109.5°	109.4°
O20	C20	HGC	109.5°	109.5°
O20	C11	C7	124.7°	119.9°
O20	C11	C14	115.3°	120.0°
HGA	C20	HGB	109.5°	109.5°
HGA	C20	HGC	109.3°	109.5°
HGB	C20	HGC	109.6°	109.5°
C21	O21	C14	115.0°	106.8°
O21	C21	H1A	109.4°	109.5°
O21	C21	H1B	109.5°	109.5°
O21	C21	H1C	109.5°	109.5°
O21	C14	C11	120.3°	119.9°
O21	C14	C12	120.0°	120.0°
H1A	C21	H1B	109.5°	109.4°
H1A	C21	H1C	109.3°	109.5°
H1B	C21	H1C	109.7°	109.4°
C22	O22	C12	119.0°	106.8°
O22	C22	HFA	109.5°	109.5°
O22	C22	HFB	109.5°	109.5°
O22	C22	HFC	109.5°	109.5°
O22	C12	C8	124.6°	120.0°
O22	C12	C14	115.5°	119.9°
HFA	C22	HFB	109.4°	109.5°
HFA	C22	HFC	109.4°	109.5°
HFB	C22	HFC	109.5°	109.4°
C4	C2	HE3	117.9°	120.1°
C2	C4	C7	119.4°	120.0°
C2	C4	C8	121.9°	120.2°
C5	C3	C6	118.4°	120.0°
C3	C5	C9	121.0°	120.0°
C3	C5	HC4	119.4°	120.0°
C3	C6	C10	120.6°	120.0°
C3	C6	HC5	119.7°	120.0°
C7	C4	C8	118.7°	119.8°
C4	C7	C11	120.9°	119.9°
C4	C7	HB6	119.4°	120.0°
C4	C8	C12	120.8°	120.0°
C4	C8	HB7	119.6°	120.0°
C9	C5	HC4	119.6°	120.0°
C5	C9	C13	120.7°	120.1°
C5	C9	HD8	119.6°	120.0°
C10	C6	HC5	119.7°	120.0°
C6	C10	C13	121.1°	120.0°
C6	C10	HD9	119.4°	120.0°
C11	C7	HB6	119.7°	120.0°
C7	C11	C14	119.9°	120.1°
C12	C8	HB7	119.6°	120.1°
C8	C12	C14	119.9°	120.1°
C13	C9	HD8	119.6°	120.0°
C9	C13	C10	118.1°	120.0°
C9	C13	C15	121.9°	120.0°
C13	C10	HD9	119.4°	120.0°
C10	C13	C15	120.0°	120.0°
C11	C14	C12	119.8°	120.1°
C13	C15	N1	118.3°	120.0°
C13	C15	O1	120.0°	120.0°
N1	C15	O1	121.7°	120.0°
C15	N1	C16	122.6°	120.0°
C15	N1	H1	119.7°	120.0°
C16	N1	H1	117.7°	120.1°
N1	C16	C17	114.3°	109.4°
N1	C16	HJB	107.4°	109.4°
N1	C16	HJA	108.9°	109.5°
C17	C16	HJB	107.4°	109.5°
C17	C16	HJA	108.9°	109.5°
C16	C17	C18	106.9°	109.5°
C16	C17	HKA	109.6°	109.5°
C16	C17	HKB	109.5°	109.5°
HJB	C16	HJA	109.9°	109.5°
C18	C17	HKA	109.6°	109.5°
C18	C17	HKB	109.6°	109.4°
C17	C18	O2	100.0°	109.5°
C17	C18	HLB	110.3°	109.5°
C17	C18	HLA	112.8°	109.5°
HKA	C17	HKB	111.5°	109.4°
O2	C18	HLB	110.3°	109.5°
O2	C18	HLA	112.7°	109.5°
C18	O2	HO2	100.0°	106.8°
HLB	C18	HLA	110.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	HE2	180.0°	180.0°
C1	C2	C4	HE3	179.9°	180.0°
C2	C1	C3	C5	1.6°	0.3°
C2	C1	C3	C6	178.3°	180.0°
C1	C2	C4	C7	178.6°	180.0°
C1	C2	C4	C8	1.4°	0.1°
C3	C1	C2	C4	180.0°	180.0°
C3	C1	C2	HE3	0.0°	0.0°
C1	C3	C5	C6	179.9°	179.7°
C1	C3	C5	C9	180.0°	179.8°
C1	C3	C5	HC4	0.1°	0.3°
C1	C3	C6	C10	180.0°	179.9°
C1	C3	C6	HC5	0.1°	0.1°
HE2	C1	C2	C4	0.0°	0.0°
HE2	C1	C2	HE3	179.9°	180.0°
HE2	C1	C3	C5	178.5°	179.7°
HE2	C1	C3	C6	1.6°	0.0°
O20	C20	HGA	HGB	120.0°	119.9°
O20	C20	HGA	HGC	120.0°	120.0°
O20	C20	HGB	HGC	120.1°	120.0°
C20	O20	C11	C7	0.0°	0.0°
C20	O20	C11	C14	179.9°	179.7°
C11	O20	C20	HGA	141.8°	180.0°
C11	O20	C20	HGB	21.8°	60.0°
C11	O20	C20	HGC	98.3°	60.0°
O20	C11	C14	O21	0.0°	0.3°
O20	C11	C7	C4	180.0°	180.0°
O20	C11	C7	C14	180.0°	179.7°
O20	C11	C7	HB6	0.0°	0.0°
O20	C11	C14	C12	180.0°	179.7°
HGA	C20	HGB	HGC	119.9°	120.1°
O21	C21	H1A	H1B	119.9°	120.0°
O21	C21	H1A	H1C	119.9°	120.1°
O21	C21	H1B	H1C	120.2°	120.0°
C21	O21	C14	C11	80.6°	90.5°
C21	O21	C14	C12	99.3°	90.1°
C14	O21	C21	H1A	35.2°	180.0°
C14	O21	C21	H1B	155.1°	60.0°
C14	O21	C21	H1C	84.6°	60.0°
O21	C14	C12	O22	0.2°	0.3°
O21	C14	C11	C7	180.0°	180.0°
O21	C14	C12	C8	180.0°	180.0°
O21	C14	C11	C12	180.0°	179.5°
H1A	C21	H1B	H1C	120.0°	119.9°
O22	C22	HFA	HFB	120.0°	120.1°
O22	C22	HFA	HFC	120.1°	120.0°
O22	C22	HFB	HFC	120.1°	120.0°
C22	O22	C12	C8	0.0°	0.0°
C22	O22	C12	C14	179.8°	179.7°
C12	O22	C22	HFA	133.9°	180.0°
C12	O22	C22	HFB	13.9°	60.0°
C12	O22	C22	HFC	106.1°	60.0°
O22	C12	C8	C4	179.9°	180.0°
O22	C12	C8	C14	179.8°	179.7°
O22	C12	C8	HB7	0.2°	0.1°
O22	C12	C14	C11	179.9°	179.8°
HFA	C22	HFB	HFC	119.9°	120.0°
C2	C4	C7	C8	180.0°	179.9°
C2	C4	C7	C11	180.0°	179.9°
C2	C4	C7	HB6	0.0°	0.1°
C2	C4	C8	C12	180.0°	180.0°
C2	C4	C8	HB7	0.0°	0.1°
HE3	C2	C4	C7	1.4°	0.0°
HE3	C2	C4	C8	178.6°	179.9°
C3	C5	C9	HC4	179.9°	179.4°
C5	C3	C6	C10	0.0°	0.2°
C5	C3	C6	HC5	180.0°	179.8°
C3	C5	C9	C13	0.1°	0.6°
C3	C5	C9	HD8	180.0°	179.7°
C6	C3	C5	C9	0.1°	0.6°
C6	C3	C5	HC4	180.0°	180.0°
C3	C6	C10	HC5	180.0°	180.0°
C3	C6	C10	C13	0.0°	0.1°
C3	C6	C10	HD9	180.0°	180.0°
C4	C7	C11	HB6	180.0°	180.0°
C7	C4	C8	C12	0.0°	0.1°
C7	C4	C8	HB7	180.0°	180.0°
C4	C7	C11	C14	0.0°	0.2°
C8	C4	C7	C11	0.0°	0.0°
C8	C4	C7	HB6	180.0°	180.0°
C4	C8	C12	HB7	180.0°	179.9°
C4	C8	C12	C14	0.0°	0.3°
C5	C9	C13	HD8	179.9°	179.7°
C5	C9	C13	C10	0.1°	0.3°
C5	C9	C13	C15	179.9°	179.7°
HC4	C5	C9	C13	180.0°	180.0°
HC4	C5	C9	HD8	0.1°	0.3°
C6	C10	C13	C9	0.0°	0.0°
C6	C10	C13	HD9	180.0°	179.9°
C6	C10	C13	C15	180.0°	179.9°
HC5	C6	C10	C13	180.0°	180.0°
HC5	C6	C10	HD9	0.0°	0.1°
C7	C11	C14	C12	0.0°	0.5°
HB6	C7	C11	C14	180.0°	179.8°
C8	C12	C14	C11	0.0°	0.6°
HB7	C8	C12	C14	180.0°	179.7°
C9	C13	C10	C15	180.0°	180.0°
C9	C13	C10	HD9	180.0°	179.9°
C9	C13	C15	N1	0.6°	0.1°
C9	C13	C15	O1	179.5°	180.0°
HD8	C9	C13	C10	180.0°	180.0°
HD8	C9	C13	C15	0.0°	0.0°
C10	C13	C15	N1	179.4°	180.0°
C10	C13	C15	O1	0.5°	0.0°
HD9	C10	C13	C15	0.0°	0.1°
C13	C15	N1	O1	179.9°	179.9°
C13	C15	N1	C16	180.0°	180.0°
C13	C15	N1	H1	0.1°	0.1°
C15	N1	C16	H1	179.9°	179.9°
C15	N1	C16	C17	154.4°	180.0°
C15	N1	C16	HJB	86.6°	60.0°
C15	N1	C16	HJA	32.4°	60.0°
O1	C15	N1	C16	0.1°	0.1°
O1	C15	N1	H1	180.0°	180.0°
N1	C16	C17	HJB	119.0°	120.0°
N1	C16	C17	HJA	122.0°	120.0°
N1	C16	HJB	HJA	118.3°	120.0°
N1	C16	C17	C18	85.2°	180.0°
N1	C16	C17	HKA	156.1°	60.0°
N1	C16	C17	HKB	33.5°	60.0°
H1	N1	C16	C17	25.5°	0.0°
H1	N1	C16	HJB	93.5°	120.1°
H1	N1	C16	HJA	147.6°	120.0°
C17	C16	HJB	HJA	118.4°	120.1°
C16	C17	C18	HKA	118.8°	120.1°
C16	C17	C18	HKB	118.6°	120.0°
C16	C17	HKA	HKB	121.4°	120.1°
C16	C17	C18	O2	124.0°	180.0°
C16	C17	C18	HLB	7.8°	59.9°
C16	C17	C18	HLA	116.1°	60.0°
HJB	C16	C17	C18	33.9°	60.0°
HJB	C16	C17	HKA	84.9°	180.0°
HJB	C16	C17	HKB	152.5°	60.0°
HJA	C16	C17	C18	152.8°	60.1°
HJA	C16	C17	HKA	34.1°	60.0°
HJA	C16	C17	HKB	88.5°	180.0°
C18	C17	HKA	HKB	121.5°	119.9°
C17	C18	O2	HLB	116.2°	120.1°
C17	C18	O2	HLA	120.0°	120.0°
C17	C18	HLB	HLA	125.3°	120.0°
C17	C18	O2	HO2	180.0°	179.9°
HKA	C17	C18	O2	117.3°	59.9°
HKA	C17	C18	HLB	126.6°	180.0°
HKA	C17	C18	HLA	2.6°	60.0°
HKB	C17	C18	O2	5.3°	60.0°
HKB	C17	C18	HLB	110.8°	60.1°
HKB	C17	C18	HLA	125.3°	180.0°
O2	C18	HLB	HLA	125.2°	120.0°
HLB	C18	O2	HO2	63.8°	60.0°
HLA	C18	O2	HO2	60.0°	60.0°

Definition date:	2004-08-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1X6W