THN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.82Å	1.88Å
S1	C6	sing	1.76Å	1.83Å
C2	C3	sing	1.52Å	1.56Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.12Å
C3	C3'	doub	1.31Å	1.39Å
C3	C4	sing	1.51Å	1.57Å
C3'	H3'1	sing	1.08Å	1.10Å
C3'	H3'2	sing	1.08Å	1.10Å
C4	C4'	sing	1.51Å	1.56Å
C4	N5	sing	1.45Å	1.41Å
C4	H4	sing	1.09Å	1.12Å
C4'	O4A	sing	1.34Å	1.26Å
C4'	O4B	doub	1.21Å	1.26Å
O4A	HO4	sing	0.97Å	0.95Å
N5	C6	doub	1.26Å	1.49Å
C6	C7	sing	1.51Å	1.55Å
C7	C8	sing	1.51Å	1.54Å
C7	N10	sing	1.46Å	1.45Å
C7	H7	sing	1.09Å	1.11Å
C8	O9A	doub	1.21Å	1.23Å
C8	O9B	sing	1.34Å	1.23Å
O9B	HO9	sing	0.97Å	0.95Å
N10	C11	sing	1.35Å	1.32Å
N10	H10	sing	0.97Å	1.02Å
C11	O12	doub	1.21Å	1.22Å
C11	C13	sing	1.51Å	1.51Å
C13	C14	sing	1.51Å	1.50Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.12Å
C14	C15	doub	1.35Å	1.40Å	Aromatic
C14	S19	sing	1.79Å	1.63Å	Aromatic
C15	C16	sing	1.38Å	1.46Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.35Å	1.29Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	S19	sing	1.79Å	1.68Å	Aromatic
C17	H17	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C6	98.0°	99.9°
S1	C2	C3	111.4°	107.1°
S1	C2	H21	111.5°	110.1°
S1	C2	H22	111.5°	109.8°
S1	C6	N5	110.8°	125.5°
S1	C6	C7	113.2°	117.2°
C3	C2	H21	111.5°	109.9°
C3	C2	H22	111.5°	109.9°
C2	C3	C3'	119.3°	121.2°
C2	C3	C4	119.8°	117.6°
H21	C2	H22	98.9°	109.9°
C3'	C3	C4	120.8°	121.2°
C3	C3'	H3'1	120.8°	120.0°
C3	C3'	H3'2	119.3°	120.0°
C3	C4	C4'	123.2°	108.9°
C3	C4	N5	121.4°	111.6°
C3	C4	H4	28.5°	109.1°
H3'1	C3'	H3'2	119.8°	120.0°
C4'	C4	N5	115.4°	109.1°
C4'	C4	H4	107.9°	109.1°
C4	C4'	O4A	118.4°	120.0°
C4	C4'	O4B	119.1°	120.0°
N5	C4	H4	130.4°	109.0°
C4	N5	C6	126.0°	129.3°
O4A	C4'	O4B	122.4°	120.0°
C4'	O4A	HO4	118.4°	120.0°
N5	C6	C7	106.6°	117.3°
C6	C7	C8	108.9°	109.5°
C6	C7	N10	111.1°	109.5°
C6	C7	H7	107.6°	109.5°
C8	C7	N10	105.6°	109.5°
C8	C7	H7	112.9°	109.4°
C7	C8	O9A	120.3°	120.1°
C7	C8	O9B	119.5°	120.0°
N10	C7	H7	110.8°	109.5°
C7	N10	C11	122.5°	120.0°
C7	N10	H10	123.4°	120.0°
O9A	C8	O9B	120.2°	120.0°
C8	O9B	HO9	119.5°	120.0°
C11	N10	H10	114.0°	120.0°
N10	C11	O12	123.1°	120.0°
N10	C11	C13	115.9°	120.0°
O12	C11	C13	121.0°	120.0°
C11	C13	C14	117.5°	109.5°
C11	C13	H131	109.3°	109.5°
C11	C13	H132	109.3°	109.4°
C14	C13	H131	109.3°	109.4°
C14	C13	H132	109.4°	109.5°
C13	C14	C15	125.3°	129.1°
C13	C14	S19	120.1°	129.0°
H131	C13	H132	100.8°	109.4°
C15	C14	S19	114.6°	101.9°
C14	C15	C16	104.5°	119.1°
C14	C15	H15	126.3°	120.5°
C14	S19	C17	93.6°	98.1°
C16	C15	H15	129.2°	120.4°
C15	C16	C17	117.2°	119.0°
C15	C16	H16	127.0°	120.5°
C17	C16	H16	115.8°	120.5°
C16	C17	S19	110.1°	101.9°
C16	C17	H17	114.4°	129.1°
S19	C17	H17	135.5°	129.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	H21	125.3°	119.6°
S1	C2	C3	H22	125.2°	119.3°
S1	C2	H21	H22	117.3°	121.2°
S1	C2	C3	C3'	150.6°	115.7°
S1	C2	C3	C4	30.0°	64.2°
C2	S1	C6	N5	58.2°	18.6°
C2	S1	C6	C7	177.9°	161.8°
C6	S1	C2	C3	55.3°	44.5°
C6	S1	C2	H21	70.0°	75.0°
C6	S1	C2	H22	179.5°	163.8°
S1	C6	N5	C4	37.3°	1.4°
S1	C6	N5	C7	123.6°	179.6°
S1	C6	C7	C8	65.4°	90.4°
S1	C6	C7	N10	178.7°	29.7°
S1	C6	C7	H7	57.3°	149.7°
C3	C2	H21	H22	117.4°	121.1°
C2	C3	C3'	C4	179.4°	179.9°
C2	C3	C3'	H3'1	0.5°	0.1°
C2	C3	C3'	H3'2	180.0°	179.9°
C2	C3	C4	C4'	176.4°	74.9°
C2	C3	C4	N5	1.4°	45.6°
C2	C3	C4	H4	119.4°	166.2°
H21	C2	C3	C3'	84.1°	124.7°
H21	C2	C3	C4	95.3°	55.4°
H22	C2	C3	C3'	25.4°	3.6°
H22	C2	C3	C4	155.2°	176.5°
C3	C3'	H3'1	H3'2	179.5°	180.0°
C3'	C3	C4	C4'	4.2°	105.2°
C3'	C3	C4	N5	178.0°	134.3°
C3'	C3	C4	H4	60.1°	13.7°
C4	C3	C3'	H3'1	180.0°	180.0°
C4	C3	C3'	H3'2	0.6°	0.1°
C3	C4	C4'	N5	177.9°	122.1°
C3	C4	C4'	H4	26.8°	119.0°
C3	C4	N5	H4	33.6°	120.6°
C3	C4	C4'	O4A	93.8°	87.9°
C3	C4	C4'	O4B	85.5°	92.1°
C3	C4	N5	C6	2.1°	10.6°
C4'	C4	N5	H4	148.5°	119.0°
C4	C4'	O4A	O4B	179.2°	180.0°
C4	C4'	O4A	HO4	180.0°	179.9°
C4'	C4	N5	C6	179.9°	109.9°
N5	C4	C4'	O4A	88.3°	150.0°
N5	C4	C4'	O4B	92.4°	30.0°
C4	N5	C6	C7	160.9°	178.9°
H4	C4	C4'	O4A	67.0°	31.0°
H4	C4	C4'	O4B	112.3°	149.0°
H4	C4	N5	C6	31.5°	131.2°
O4B	C4'	O4A	HO4	0.8°	0.0°
N5	C6	C7	C8	172.6°	90.0°
N5	C6	C7	N10	56.7°	149.9°
N5	C6	C7	H7	64.8°	29.9°
C6	C7	C8	N10	119.4°	120.1°
C6	C7	C8	H7	119.5°	119.9°
C6	C7	N10	H7	119.6°	120.0°
C6	C7	C8	O9A	69.2°	89.9°
C6	C7	C8	O9B	112.7°	90.1°
C6	C7	N10	C11	106.7°	150.0°
C6	C7	N10	H10	73.3°	30.1°
C8	C7	N10	H7	122.6°	119.9°
C7	C8	O9A	O9B	178.1°	180.0°
C7	C8	O9B	HO9	180.0°	180.0°
C8	C7	N10	C11	135.4°	90.0°
C8	C7	N10	H10	44.6°	90.0°
N10	C7	C8	O9A	50.1°	150.0°
N10	C7	C8	O9B	127.9°	30.0°
C7	N10	C11	H10	180.0°	179.9°
C7	N10	C11	O12	0.8°	0.1°
C7	N10	C11	C13	176.4°	179.9°
H7	C7	C8	O9A	171.3°	30.0°
H7	C7	C8	O9B	6.8°	150.0°
H7	C7	N10	C11	12.9°	30.0°
H7	C7	N10	H10	167.1°	150.1°
O9A	C8	O9B	HO9	1.9°	0.0°
N10	C11	O12	C13	177.1°	179.8°
N10	C11	C13	C14	96.0°	180.0°
N10	C11	C13	H131	138.7°	60.0°
N10	C11	C13	H132	29.3°	60.0°
H10	N10	C11	O12	179.2°	179.9°
H10	N10	C11	C13	3.6°	0.0°
O12	C11	C13	C14	81.3°	0.1°
O12	C11	C13	H131	44.0°	119.9°
O12	C11	C13	H132	153.4°	120.1°
C11	C13	C14	H131	125.3°	120.1°
C11	C13	C14	H132	125.2°	120.0°
C11	C13	H131	H132	115.0°	120.0°
C11	C13	C14	C15	27.5°	89.8°
C11	C13	C14	S19	152.8°	90.0°
C14	C13	H131	H132	115.1°	120.0°
C13	C14	C15	S19	179.7°	179.8°
C13	C14	C15	C16	179.2°	179.8°
C13	C14	C15	H15	0.9°	0.3°
C13	C14	S19	C17	179.3°	180.0°
H131	C13	C14	C15	152.8°	30.3°
H131	C13	C14	S19	27.5°	150.0°
H132	C13	C14	C15	97.7°	150.2°
H132	C13	C14	S19	81.9°	30.0°
C14	C15	C16	H15	180.0°	179.5°
C14	C15	C16	C17	0.8°	0.5°
C14	C15	C16	H16	179.2°	179.7°
C15	C14	S19	C17	1.0°	0.2°
S19	C14	C15	C16	1.2°	0.4°
S19	C14	C15	H15	178.8°	179.9°
C14	S19	C17	C16	0.5°	0.1°
C14	S19	C17	H17	179.5°	180.0°
C15	C16	C17	H16	180.0°	179.7°
C15	C16	C17	S19	0.1°	0.3°
C15	C16	C17	H17	179.8°	179.8°
H15	C15	C16	C17	179.1°	180.0°
H15	C15	C16	H16	0.8°	0.2°
C16	C17	S19	H17	180.0°	179.9°
H16	C16	C17	S19	179.9°	179.9°
H16	C16	C17	H17	0.1°	0.0°

Definition date:	2002-02-07
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1KVL