MTN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	N1	sing	1.46Å	1.27Å
N1	C1	sing	1.48Å	1.48Å
N1	C5	sing	1.48Å	1.49Å
C1	C2	sing	1.51Å	1.48Å
C1	C8	sing	1.53Å	1.52Å
C1	C9	sing	1.53Å	1.53Å
C2	C3	doub	1.31Å	1.32Å
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.51Å	1.49Å
C3	C5	sing	1.51Å	1.51Å
C4	S1	sing	1.81Å	1.82Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.52Å
C5	C7	sing	1.53Å	1.52Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C6	H63	sing	1.09Å	1.10Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C7	H73	sing	1.09Å	1.10Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
S1	S2	sing	2.05Å	20.46Å
S2	O2	doub	1.42Å	0.00Å
S2	O3	doub	1.42Å	0.00Å
S2	C12	sing	1.81Å	0.00Å
C12	H4	sing	1.09Å	0.00Å
C12	H1	sing	1.09Å	0.00Å
C12	H3	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	N1	C1	123.1°	111.0°
O1	N1	C5	122.2°	111.0°
C1	N1	C5	114.7°	102.8°
N1	C1	C2	99.9°	105.4°
N1	C1	C8	110.0°	110.3°
N1	C1	C9	113.0°	110.3°
N1	C5	C3	99.0°	105.3°
N1	C5	C6	115.1°	110.3°
N1	C5	C7	108.6°	110.3°
C2	C1	C8	110.6°	110.2°
C2	C1	C9	111.7°	110.2°
C1	C2	C3	113.8°	109.5°
C1	C2	H2	123.1°	125.3°
C8	C1	C9	111.2°	110.3°
C1	C8	H81	109.5°	109.5°
C1	C8	H82	109.5°	109.5°
C1	C8	H83	109.5°	109.5°
C1	C9	H91	109.5°	109.5°
C1	C9	H92	109.5°	109.4°
C1	C9	H93	109.4°	109.4°
C3	C2	H2	123.1°	125.3°
C2	C3	C4	125.1°	125.3°
C2	C3	C5	112.7°	109.5°
C4	C3	C5	122.3°	125.3°
C3	C4	S1	114.7°	109.5°
C3	C4	H41	107.7°	109.5°
C3	C4	H42	107.7°	109.5°
C3	C5	C6	113.3°	110.3°
C3	C5	C7	109.4°	110.2°
S1	C4	H41	107.7°	109.5°
S1	C4	H42	107.7°	109.5°
C4	S1	S2	148.3°	103.0°
H41	C4	H42	111.2°	109.4°
C6	C5	C7	110.8°	110.3°
C5	C6	H61	109.5°	109.5°
C5	C6	H62	109.5°	109.4°
C5	C6	H63	109.5°	109.4°
C5	C7	H71	109.5°	109.4°
C5	C7	H72	109.5°	109.5°
C5	C7	H73	109.4°	109.5°
H61	C6	H62	109.5°	109.5°
H61	C6	H63	109.5°	109.4°
H62	C6	H63	109.5°	109.5°
H71	C7	H72	109.4°	109.5°
H71	C7	H73	109.5°	109.5°
H72	C7	H73	109.5°	109.5°
H81	C8	H82	109.5°	109.4°
H81	C8	H83	109.4°	109.5°
H82	C8	H83	109.5°	109.4°
H91	C9	H92	109.5°	109.5°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.5°	109.5°
S1	S2	O2	90.0°	104.3°
S1	S2	O3	90.0°	104.3°
S1	S2	C12	90.0°	104.4°
O2	S2	O3	90.0°	121.0°
O2	S2	C12	90.0°	110.5°
O3	S2	C12	90.0°	110.6°
S2	C12	H4	90.0°	109.5°
S2	C12	H1	90.0°	109.5°
S2	C12	H3	90.0°	109.4°
H4	C12	H1	90.0°	109.6°
H4	C12	H3	90.0°	109.5°
H1	C12	H3	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	N1	C1	C5	180.0°	118.7°
O1	N1	C1	C2	180.0°	144.9°
O1	N1	C1	C8	63.7°	25.9°
O1	N1	C1	C9	61.2°	96.2°
O1	N1	C5	C3	180.0°	144.9°
O1	N1	C5	C6	58.9°	96.2°
O1	N1	C5	C7	65.9°	25.9°
N1	C1	C2	C8	115.8°	119.0°
N1	C1	C2	C9	119.8°	119.0°
N1	C1	C8	C9	125.9°	122.1°
N1	C1	C2	C3	0.0°	17.0°
N1	C1	C2	H2	179.9°	163.0°
C1	N1	C5	C3	0.0°	26.2°
C1	N1	C5	C6	121.1°	145.1°
C1	N1	C5	C7	114.1°	92.7°
N1	C1	C8	H81	180.0°	66.3°
N1	C1	C8	H82	60.0°	173.7°
N1	C1	C8	H83	60.0°	53.7°
N1	C1	C9	H91	180.0°	60.0°
N1	C1	C9	H92	60.0°	180.0°
N1	C1	C9	H93	60.0°	60.0°
C5	N1	C1	C2	0.0°	26.2°
C5	N1	C1	C8	116.3°	92.8°
C5	N1	C1	C9	118.8°	145.2°
N1	C5	C3	C2	0.0°	17.0°
N1	C5	C3	C4	179.9°	163.0°
N1	C5	C3	C6	122.5°	118.9°
N1	C5	C3	C7	113.4°	119.0°
N1	C5	C6	C7	123.6°	122.1°
N1	C5	C6	H61	180.0°	58.5°
N1	C5	C6	H62	60.0°	178.5°
N1	C5	C6	H63	60.0°	61.5°
N1	C5	C7	H71	180.0°	53.6°
N1	C5	C7	H72	60.0°	173.6°
N1	C5	C7	H73	60.0°	66.3°
C2	C1	C8	C9	124.7°	122.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	179.9°	180.0°
C1	C2	C3	C5	0.0°	0.0°
C2	C1	C8	H81	70.6°	49.7°
C2	C1	C8	H82	169.3°	70.3°
C2	C1	C8	H83	49.3°	169.7°
C2	C1	C9	H91	68.3°	175.9°
C2	C1	C9	H92	51.7°	64.0°
C2	C1	C9	H93	171.7°	55.9°
C8	C1	C2	C3	115.9°	102.0°
C8	C1	C2	H2	64.1°	78.0°
C1	C8	H81	H82	120.0°	120.1°
C1	C8	H81	H83	120.0°	120.0°
C1	C8	H82	H83	120.0°	120.0°
C8	C1	C9	H91	55.7°	62.1°
C8	C1	C9	H92	175.7°	57.9°
C8	C1	C9	H93	64.3°	177.9°
C9	C1	C2	C3	119.7°	136.0°
C9	C1	C2	H2	60.3°	44.0°
C9	C1	C8	H81	54.1°	171.7°
C9	C1	C8	H82	66.0°	51.7°
C9	C1	C8	H83	174.0°	68.3°
C1	C9	H91	H92	120.0°	120.0°
C1	C9	H91	H93	120.0°	120.0°
C1	C9	H92	H93	120.0°	119.9°
C2	C3	C4	C5	179.9°	180.0°
C2	C3	C4	S1	7.2°	105.7°
C2	C3	C4	H41	127.2°	14.3°
C2	C3	C4	H42	112.8°	134.3°
C2	C3	C5	C6	122.4°	135.9°
C2	C3	C5	C7	113.5°	102.0°
H2	C2	C3	C4	0.1°	0.0°
H2	C2	C3	C5	180.0°	180.0°
C3	C4	S1	H41	120.0°	120.1°
C3	C4	S1	H42	120.0°	120.0°
C3	C4	H41	H42	117.8°	120.0°
C4	C3	C5	C6	57.5°	44.0°
C4	C3	C5	C7	66.7°	78.0°
C3	C4	S1	S2	106.0°	76.6°
C5	C3	C4	S1	172.9°	74.3°
C5	C3	C4	H41	52.9°	165.7°
C5	C3	C4	H42	67.1°	45.7°
C3	C5	C6	C7	123.4°	122.0°
C3	C5	C6	H61	67.0°	57.4°
C3	C5	C6	H62	173.0°	62.6°
C3	C5	C6	H63	53.0°	177.4°
C3	C5	C7	H71	72.9°	169.5°
C3	C5	C7	H72	47.0°	70.5°
C3	C5	C7	H73	167.1°	49.6°
S1	C4	H41	H42	117.8°	120.0°
C4	S1	S2	O2	90.0°	169.0°
C4	S1	S2	O3	90.0°	41.1°
C4	S1	S2	C12	90.0°	75.0°
H41	C4	S1	S2	134.1°	43.4°
H42	C4	S1	S2	14.0°	163.4°
C5	C6	H61	H62	120.0°	120.0°
C5	C6	H61	H63	120.0°	120.0°
C5	C6	H62	H63	120.0°	120.0°
C6	C5	C7	H71	52.7°	68.4°
C6	C5	C7	H72	172.6°	51.6°
C6	C5	C7	H73	67.3°	171.6°
C7	C5	C6	H61	56.4°	179.4°
C7	C5	C6	H62	63.6°	59.4°
C7	C5	C6	H63	176.4°	60.6°
C5	C7	H71	H72	120.0°	120.0°
C5	C7	H71	H73	120.0°	120.0°
C5	C7	H72	H73	120.0°	120.0°
H61	C6	H62	H63	120.0°	120.0°
H71	C7	H72	H73	120.0°	120.0°
H81	C8	H82	H83	120.0°	120.0°
H91	C9	H92	H93	120.0°	120.1°
S1	S2	O2	O3	90.0°	116.8°
S1	S2	O2	C12	90.0°	111.7°
S1	S2	O3	C12	90.0°	111.8°
S1	S2	C12	H4	90.0°	59.9°
S1	S2	C12	H1	90.0°	180.0°
S1	S2	C12	H3	90.0°	60.0°
O2	S2	O3	C12	90.0°	131.5°
O2	S2	C12	H4	90.0°	51.7°
O2	S2	C12	H1	90.0°	68.4°
O2	S2	C12	H3	90.0°	171.6°
O3	S2	C12	H4	90.0°	171.6°
O3	S2	C12	H1	90.0°	68.3°
O3	S2	C12	H3	90.0°	51.6°
S2	C12	H4	H1	90.0°	120.0°
S2	C12	H4	H3	90.0°	119.9°
S2	C12	H1	H3	90.0°	119.9°
H4	C12	H1	H3	90.0°	120.1°

Definition date:	2003-12-10
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	1RF8