T3A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	doub	1.42Å	1.57Å
S1	O2	doub	1.42Å	1.48Å
S1	O3	sing	1.52Å	1.48Å
S1	C1	sing	1.81Å	1.88Å
O3	HO3	sing	0.97Å	0.95Å
C1	C2	sing	1.53Å	1.50Å
C1	H11	sing	1.09Å	1.12Å
C1	H12	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.52Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.11Å
C3	N1	sing	1.47Å	1.45Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.12Å
N1	C4	sing	1.47Å	1.47Å
N1	HN1	sing	1.01Å	1.02Å
C4	C5	sing	1.53Å	1.41Å
C4	C6	sing	1.53Å	1.38Å
C4	C7	sing	1.53Å	1.41Å
C5	O5	sing	1.43Å	1.34Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.11Å
O5	HO5	sing	0.97Å	0.95Å
C6	O6	sing	1.43Å	1.34Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
O6	HO6	sing	0.97Å	0.95Å
C7	O7	sing	1.43Å	1.35Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
O7	HO7	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	111.9°	122.1°
O1	S1	O3	106.5°	102.8°
O1	S1	C1	98.4°	111.6°
O2	S1	O3	115.0°	102.8°
O2	S1	C1	112.3°	111.6°
O3	S1	C1	111.4°	103.1°
S1	O3	HO3	106.5°	106.8°
S1	C1	C2	114.9°	109.4°
S1	C1	H11	110.2°	109.5°
S1	C1	H12	110.2°	109.5°
C2	C1	H11	110.3°	109.5°
C2	C1	H12	110.2°	109.4°
C1	C2	C3	117.1°	109.4°
C1	C2	H21	109.4°	109.5°
C1	C2	H22	109.4°	109.5°
H11	C1	H12	100.0°	109.5°
C3	C2	H21	109.5°	109.5°
C3	C2	H22	109.5°	109.4°
C2	C3	N1	115.9°	109.4°
C2	C3	H31	109.9°	109.5°
C2	C3	H32	109.8°	109.5°
H21	C2	H22	100.7°	109.5°
N1	C3	H31	109.9°	109.5°
N1	C3	H32	109.9°	109.4°
C3	N1	C4	137.9°	106.7°
C3	N1	HN1	102.5°	106.8°
H31	C3	H32	100.3°	109.5°
C4	N1	HN1	102.6°	106.6°
N1	C4	C5	105.5°	109.5°
N1	C4	C6	103.4°	109.4°
N1	C4	C7	104.2°	109.5°
C5	C4	C6	113.6°	109.4°
C5	C4	C7	115.2°	109.5°
C4	C5	O5	137.9°	109.5°
C4	C5	H51	102.5°	109.4°
C4	C5	H52	102.5°	109.5°
C6	C4	C7	113.3°	109.4°
C4	C6	O6	137.9°	109.5°
C4	C6	H61	102.5°	109.5°
C4	C6	H62	102.5°	109.5°
C4	C7	O7	139.7°	109.4°
C4	C7	H71	102.0°	109.5°
C4	C7	H72	102.0°	109.5°
O5	C5	H51	102.6°	109.5°
O5	C5	H52	102.5°	109.5°
C5	O5	HO5	137.9°	106.8°
H51	C5	H52	105.8°	109.4°
O6	C6	H61	102.6°	109.5°
O6	C6	H62	102.6°	109.5°
C6	O6	HO6	137.8°	106.8°
H61	C6	H62	105.7°	109.4°
O7	C7	H71	101.9°	109.4°
O7	C7	H72	101.9°	109.5°
C7	O7	HO7	139.7°	106.8°
H71	C7	H72	106.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	O3	121.7°	114.3°
O1	S1	O2	C1	109.5°	135.7°
O1	S1	O3	C1	106.2°	116.2°
O1	S1	O3	HO3	180.0°	63.9°
O1	S1	C1	C2	135.5°	70.3°
O1	S1	C1	H11	10.2°	49.7°
O1	S1	C1	H12	99.2°	169.8°
O2	S1	O3	C1	129.2°	116.2°
O2	S1	O3	HO3	55.4°	63.8°
O2	S1	C1	C2	106.6°	70.3°
O2	S1	C1	H11	128.1°	169.8°
O2	S1	C1	H12	18.7°	49.7°
O3	S1	C1	C2	24.0°	180.0°
O3	S1	C1	H11	101.3°	60.0°
O3	S1	C1	H12	149.3°	60.0°
C1	S1	O3	HO3	73.8°	180.0°
S1	C1	C2	H11	125.3°	120.0°
S1	C1	C2	H12	125.3°	120.0°
S1	C1	H11	H12	116.0°	120.1°
S1	C1	C2	C3	107.7°	180.0°
S1	C1	C2	H21	127.1°	60.0°
S1	C1	C2	H22	17.6°	60.0°
C2	C1	H11	H12	116.1°	120.0°
C1	C2	C3	H21	125.2°	120.0°
C1	C2	C3	H22	125.2°	120.0°
C1	C2	H21	H22	115.2°	120.0°
C1	C2	C3	N1	139.9°	180.0°
C1	C2	C3	H31	94.8°	60.0°
C1	C2	C3	H32	14.6°	60.0°
H11	C1	C2	C3	17.6°	60.0°
H11	C1	C2	H21	107.6°	180.0°
H11	C1	C2	H22	142.9°	60.0°
H12	C1	C2	C3	127.0°	60.0°
H12	C1	C2	H21	1.8°	60.0°
H12	C1	C2	H22	107.7°	180.0°
C3	C2	H21	H22	115.3°	120.0°
C2	C3	N1	H31	125.3°	120.0°
C2	C3	N1	H32	125.2°	120.0°
C2	C3	H31	H32	115.6°	120.0°
C2	C3	N1	C4	142.6°	180.0°
C2	C3	N1	HN1	17.3°	66.2°
H21	C2	C3	N1	14.7°	60.0°
H21	C2	C3	H31	140.0°	180.0°
H21	C2	C3	H32	110.6°	60.0°
H22	C2	C3	N1	94.9°	60.0°
H22	C2	C3	H31	30.5°	60.0°
H22	C2	C3	H32	139.9°	180.0°
N1	C3	H31	H32	115.7°	120.0°
C3	N1	C4	HN1	125.3°	113.8°
C3	N1	C4	C5	58.2°	180.0°
C3	N1	C4	C6	177.8°	60.0°
C3	N1	C4	C7	63.5°	59.9°
H31	C3	N1	C4	17.3°	60.0°
H31	C3	N1	HN1	108.1°	173.8°
H32	C3	N1	C4	92.2°	60.0°
H32	C3	N1	HN1	142.5°	53.8°
N1	C4	C5	C6	112.5°	120.0°
N1	C4	C5	C7	114.3°	120.1°
N1	C4	C6	C7	112.1°	119.9°
N1	C4	C5	O5	114.4°	180.0°
N1	C4	C5	H51	120.3°	60.0°
N1	C4	C5	H52	10.8°	59.9°
N1	C4	C6	O6	59.8°	60.0°
N1	C4	C6	H61	174.9°	180.0°
N1	C4	C6	H62	65.5°	60.0°
N1	C4	C7	O7	68.2°	55.1°
N1	C4	C7	H71	57.1°	64.9°
N1	C4	C7	H72	166.5°	175.0°
HN1	N1	C4	C5	67.1°	66.2°
HN1	N1	C4	C6	52.5°	173.8°
HN1	N1	C4	C7	171.2°	53.9°
C5	C4	C6	C7	134.1°	120.0°
C4	C5	O5	H51	125.2°	120.0°
C4	C5	O5	H52	125.2°	120.1°
C4	C5	H51	H52	107.0°	119.9°
C4	C5	O5	HO5	179.9°	180.0°
C5	C4	C6	O6	54.0°	60.0°
C5	C4	C6	H61	71.3°	60.0°
C5	C4	C6	H62	179.3°	180.0°
C5	C4	C7	O7	46.9°	65.0°
C5	C4	C7	H71	172.1°	175.0°
C5	C4	C7	H72	78.4°	54.9°
C6	C4	C5	O5	133.0°	60.0°
C6	C4	C5	H51	7.8°	180.0°
C6	C4	C5	H52	101.7°	60.1°
C4	C6	O6	H61	125.3°	120.0°
C4	C6	O6	H62	125.2°	120.0°
C4	C6	H61	H62	107.0°	120.0°
C4	C6	O6	HO6	180.0°	180.0°
C6	C4	C7	O7	179.9°	175.0°
C6	C4	C7	H71	54.6°	55.0°
C6	C4	C7	H72	54.9°	65.1°
C7	C4	C5	O5	0.1°	59.9°
C7	C4	C5	H51	125.4°	60.0°
C7	C4	C5	H52	125.1°	180.0°
C7	C4	C6	O6	171.9°	180.0°
C7	C4	C6	H61	62.8°	60.0°
C7	C4	C6	H62	46.7°	59.9°
C4	C7	O7	H71	125.3°	120.0°
C4	C7	O7	H72	125.3°	120.0°
C4	C7	H71	H72	106.4°	120.1°
C4	C7	O7	HO7	180.0°	179.9°
O5	C5	H51	H52	107.1°	120.1°
H51	C5	O5	HO5	54.9°	60.0°
H52	C5	O5	HO5	54.7°	60.0°
O6	C6	H61	H62	107.1°	120.0°
H61	C6	O6	HO6	54.8°	60.0°
H62	C6	O6	HO6	54.7°	60.0°
O7	C7	H71	H72	106.3°	120.0°
H71	C7	O7	HO7	54.7°	60.0°
H72	C7	O7	HO7	54.7°	60.0°

Definition date:	2005-05-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1ZDY