THI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.84Å	1.85Å
S1	C12	sing	1.84Å	1.82Å
C2	C3	sing	1.55Å	1.54Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	N4	sing	1.47Å	1.46Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
N4	C5	sing	1.35Å	1.38Å
N4	C12	sing	1.49Å	1.48Å
C5	O5	doub	1.22Å	1.22Å
C5	C6	sing	1.48Å	1.48Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	C11	sing	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.09Å
C9	C10	sing	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.09Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.09Å
C11	C12	sing	1.50Å	1.52Å
C12	C1'	sing	1.51Å	1.54Å
C1'	C2'	doub	1.38Å	1.40Å	Aromatic
C1'	C6'	sing	1.38Å	1.41Å	Aromatic
C2'	C3'	sing	1.38Å	1.40Å	Aromatic
C2'	H2'	sing	1.08Å	1.09Å
C3'	C4'	doub	1.38Å	1.40Å	Aromatic
C3'	H3'	sing	1.08Å	1.09Å
C4'	C5'	sing	1.38Å	1.40Å	Aromatic
C4'	H4'	sing	1.08Å	1.09Å
C5'	C6'	doub	1.38Å	1.39Å	Aromatic
C5'	H5'	sing	1.08Å	1.09Å
C6'	H6'	sing	1.08Å	1.09Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C12	95.4°	98.1°
S1	C2	C3	107.6°	101.0°
S1	C2	H21	109.0°	111.2°
S1	C2	H22	108.3°	111.1°
S1	C12	N4	102.4°	100.1°
S1	C12	C11	113.4°	110.4°
S1	C12	C1'	115.0°	113.1°
C3	C2	H21	112.6°	111.2°
C3	C2	H22	112.7°	111.1°
C2	C3	N4	107.8°	109.9°
C2	C3	H31	111.3°	109.4°
C2	C3	H32	112.2°	109.4°
H21	C2	H22	106.5°	110.9°
N4	C3	H31	109.0°	109.3°
N4	C3	H32	109.2°	109.4°
C3	N4	C5	122.9°	144.2°
C3	N4	C12	118.4°	109.5°
H31	C3	H32	107.3°	109.4°
C5	N4	C12	112.7°	106.3°
N4	C5	O5	128.8°	125.1°
N4	C5	C6	105.9°	109.6°
N4	C12	C11	102.8°	105.4°
N4	C12	C1'	113.1°	113.3°
O5	C5	C6	125.2°	125.2°
C5	C6	C7	127.6°	132.6°
C5	C6	C11	110.2°	108.0°
C7	C6	C11	122.1°	119.4°
C6	C7	C8	118.4°	119.9°
C6	C7	H7	121.6°	120.1°
C6	C11	C10	119.3°	120.1°
C6	C11	C12	107.9°	106.2°
C8	C7	H7	119.9°	120.0°
C7	C8	C9	119.7°	120.2°
C7	C8	H8	120.6°	119.9°
C9	C8	H8	119.7°	119.9°
C8	C9	C10	120.8°	120.2°
C8	C9	H9	119.3°	119.9°
C10	C9	H9	119.8°	119.9°
C9	C10	C11	119.5°	120.1°
C9	C10	H10	119.9°	120.0°
C11	C10	H10	120.6°	120.0°
C10	C11	C12	132.7°	133.7°
C11	C12	C1'	109.5°	113.5°
C12	C1'	C2'	120.9°	120.0°
C12	C1'	C6'	122.9°	120.0°
C2'	C1'	C6'	116.3°	120.0°
C1'	C2'	C3'	122.0°	120.0°
C1'	C2'	H2'	120.1°	120.0°
C1'	C6'	C5'	122.2°	120.0°
C1'	C6'	H6'	120.8°	120.0°
C3'	C2'	H2'	117.9°	120.0°
C2'	C3'	C4'	120.3°	120.0°
C2'	C3'	H3'	120.0°	120.0°
C4'	C3'	H3'	119.7°	120.0°
C3'	C4'	C5'	118.8°	120.0°
C3'	C4'	H4'	120.9°	120.0°
C5'	C4'	H4'	120.4°	120.0°
C4'	C5'	C6'	120.2°	120.0°
C4'	C5'	H5'	120.0°	120.0°
C6'	C5'	H5'	119.8°	120.0°
C5'	C6'	H6'	117.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	H21	120.1°	118.0°
S1	C2	C3	H22	119.4°	117.9°
S1	C2	H21	H22	116.7°	124.2°
S1	C2	C3	N4	7.7°	28.7°
S1	C2	C3	H31	111.7°	91.3°
S1	C2	C3	H32	128.0°	148.9°
C2	S1	C12	N4	21.3°	22.7°
C2	S1	C12	C11	131.3°	133.4°
C2	S1	C12	C1'	101.7°	98.2°
C12	S1	C2	C3	8.5°	2.4°
C12	S1	C2	H21	113.9°	120.4°
C12	S1	C2	H22	130.6°	115.5°
S1	C12	N4	C3	32.3°	43.9°
S1	C12	N4	C5	121.1°	135.1°
S1	C12	N4	C11	117.8°	114.6°
S1	C12	N4	C1'	124.3°	120.7°
S1	C12	C11	C6	116.1°	119.3°
S1	C12	C11	C10	61.2°	60.4°
S1	C12	C11	C1'	129.9°	128.1°
S1	C12	C1'	C2'	71.5°	31.0°
S1	C12	C1'	C6'	110.1°	149.2°
C3	C2	H21	H22	124.1°	124.2°
C2	C3	N4	H31	120.9°	120.1°
C2	C3	N4	H32	122.2°	120.2°
C2	C3	H31	H32	123.1°	119.8°
C2	C3	N4	C5	123.3°	127.6°
C2	C3	N4	C12	27.4°	50.8°
H21	C2	C3	N4	127.8°	146.7°
H21	C2	C3	H31	8.4°	26.7°
H21	C2	C3	H32	111.9°	93.1°
H22	C2	C3	N4	111.6°	89.2°
H22	C2	C3	H31	128.9°	150.8°
H22	C2	C3	H32	8.7°	31.0°
N4	C3	H31	H32	118.1°	119.8°
C3	N4	C5	C12	152.1°	178.4°
C3	N4	C5	O5	24.5°	22.5°
C3	N4	C5	C6	152.9°	157.3°
C3	N4	C12	C11	150.2°	158.5°
C3	N4	C12	C1'	92.0°	76.8°
H31	C3	N4	C5	115.8°	112.3°
H31	C3	N4	C12	93.5°	69.3°
H32	C3	N4	C5	1.1°	7.4°
H32	C3	N4	C12	149.5°	170.9°
N4	C5	O5	C6	176.9°	179.7°
N4	C5	C6	C7	179.0°	167.9°
N4	C5	C6	C11	5.1°	13.8°
C5	N4	C12	C11	3.3°	20.6°
C5	N4	C12	C1'	114.6°	104.2°
C12	N4	C5	O5	176.6°	159.1°
C12	N4	C5	C6	0.8°	21.1°
N4	C12	C11	C6	6.4°	12.0°
N4	C12	C11	C10	170.9°	167.7°
N4	C12	C11	C1'	120.4°	124.6°
N4	C12	C1'	C2'	171.4°	144.1°
N4	C12	C1'	C6'	7.0°	36.1°
O5	C5	C6	C7	3.5°	11.8°
O5	C5	C6	C11	172.4°	166.5°
C5	C6	C7	C11	175.4°	178.2°
C5	C6	C7	C8	172.9°	179.6°
C5	C6	C7	H7	7.4°	0.6°
C5	C6	C11	C10	170.5°	179.8°
C5	C6	C11	C12	7.2°	0.1°
C6	C7	C8	H7	179.8°	179.8°
C6	C7	C8	C9	1.7°	0.5°
C6	C7	C8	H8	177.8°	179.5°
C7	C6	C11	C10	5.6°	1.6°
C7	C6	C11	C12	176.7°	178.7°
C11	C6	C7	C8	2.5°	1.4°
C11	C6	C7	H7	177.3°	178.8°
C6	C11	C10	C9	4.4°	0.9°
C6	C11	C10	C12	177.1°	179.6°
C6	C11	C10	H10	175.5°	179.2°
C6	C11	C12	C1'	114.0°	112.6°
C7	C8	C9	H8	179.5°	180.0°
C7	C8	C9	C10	2.9°	0.3°
C7	C8	C9	H9	179.4°	179.8°
H7	C7	C8	C9	178.5°	179.7°
H7	C7	C8	H8	2.0°	0.3°
C8	C9	C10	H9	177.7°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H10	179.6°	179.9°
H8	C8	C9	C10	176.7°	179.8°
H8	C8	C9	H9	1.0°	0.2°
C9	C10	C11	H10	179.8°	179.9°
C9	C10	C11	C12	178.6°	179.5°
H9	C9	C10	C11	177.4°	180.0°
H9	C9	C10	H10	2.7°	0.1°
C10	C11	C12	C1'	68.6°	67.8°
H10	C10	C11	C12	1.6°	0.4°
C11	C12	C1'	C2'	57.5°	95.7°
C11	C12	C1'	C6'	120.9°	84.0°
C12	C1'	C2'	C6'	178.5°	179.7°
C12	C1'	C2'	C3'	173.3°	180.0°
C12	C1'	C2'	H2'	5.7°	0.0°
C12	C1'	C6'	C5'	175.6°	179.8°
C12	C1'	C6'	H6'	4.1°	0.2°
C1'	C2'	C3'	H2'	179.0°	180.0°
C1'	C2'	C3'	C4'	3.5°	0.0°
C1'	C2'	C3'	H3'	175.4°	179.9°
C2'	C1'	C6'	C5'	2.9°	0.4°
C2'	C1'	C6'	H6'	177.4°	180.0°
C6'	C1'	C2'	C3'	5.3°	0.2°
C6'	C1'	C2'	H2'	175.7°	179.8°
C1'	C6'	C5'	C4'	1.3°	0.4°
C1'	C6'	C5'	H6'	179.7°	179.6°
C1'	C6'	C5'	H5'	179.7°	179.8°
C2'	C3'	C4'	H3'	178.9°	180.0°
C2'	C3'	C4'	C5'	0.9°	0.1°
C2'	C3'	C4'	H4'	179.8°	179.9°
H2'	C2'	C3'	C4'	177.5°	179.9°
H2'	C2'	C3'	H3'	3.6°	0.1°
C3'	C4'	C5'	H4'	179.3°	179.9°
C3'	C4'	C5'	C6'	3.2°	0.2°
C3'	C4'	C5'	H5'	177.7°	179.9°
H3'	C3'	C4'	C5'	179.8°	179.9°
H3'	C3'	C4'	H4'	0.9°	0.1°
C4'	C5'	C6'	H5'	179.1°	179.8°
C4'	C5'	C6'	H6'	178.5°	179.9°
H4'	C4'	C5'	C6'	177.5°	179.9°
H4'	C4'	C5'	H5'	1.6°	0.1°
H5'	C5'	C6'	H6'	0.6°	0.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1RVP