S0C

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C7	doub	1.33Å	1.37Å	Aromatic
C6	S5	sing	1.76Å	1.72Å	Aromatic
C7	N8	sing	1.32Å	1.37Å	Aromatic
N8	C4	doub	1.30Å	1.32Å	Aromatic
S5	C4	sing	1.71Å	1.72Å	Aromatic
C4	N3	sing	1.39Å	1.40Å
O2	C1	doub	1.21Å	1.22Å
N3	C1	sing	1.35Å	1.38Å
C1	C9	sing	1.51Å	1.51Å
C9	C10	sing	1.53Å	1.52Å
C10	C12	sing	1.55Å	1.51Å
C10	C11	sing	1.55Å	1.51Å
C12	C13	sing	1.54Å	1.50Å
C11	C14	sing	1.54Å	1.51Å
C13	C14	sing	1.54Å	1.51Å
C7	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
N3	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C6	S5	109.7°	108.1°
C6	C7	N8	115.2°	114.6°
C6	C7	H1	122.4°	122.7°
C7	C6	H2	125.1°	126.0°
C6	S5	C4	90.0°	90.3°
S5	C6	H2	125.2°	126.0°
C7	N8	C4	111.0°	116.9°
N8	C7	H1	122.4°	122.7°
N8	C4	S5	114.2°	110.1°
N8	C4	N3	128.6°	125.0°
S5	C4	N3	117.2°	124.9°
C4	N3	C1	120.0°	120.0°
C4	N3	H14	120.0°	120.0°
O2	C1	N3	124.9°	120.0°
O2	C1	C9	121.1°	119.9°
N3	C1	C9	114.0°	120.1°
C1	N3	H14	120.0°	120.0°
C1	C9	C10	112.2°	109.5°
C1	C9	H12	108.8°	109.5°
C1	C9	H13	108.8°	109.5°
C9	C10	C12	111.1°	110.8°
C9	C10	C11	111.3°	110.7°
C9	C10	H11	108.7°	110.8°
C10	C9	H12	108.8°	109.5°
C10	C9	H13	108.8°	109.4°
C12	C10	C11	108.0°	102.7°
C10	C12	C13	105.8°	104.2°
C10	C12	H9	110.4°	110.5°
C10	C12	H10	110.4°	110.6°
C12	C10	H11	108.9°	110.8°
C10	C11	C14	106.6°	104.2°
C10	C11	H7	110.2°	110.5°
C10	C11	H8	110.2°	110.6°
C11	C10	H11	108.8°	110.7°
C12	C13	C14	107.1°	106.6°
C12	C13	H5	110.1°	110.0°
C12	C13	H6	110.1°	110.1°
C13	C12	H9	110.4°	110.5°
C13	C12	H10	110.4°	110.5°
C11	C14	C13	107.5°	106.6°
C11	C14	H3	110.0°	110.1°
C11	C14	H4	109.9°	110.1°
C14	C11	H7	110.2°	110.5°
C14	C11	H8	110.2°	110.5°
C13	C14	H3	109.9°	110.0°
C13	C14	H4	110.0°	110.0°
C14	C13	H5	110.1°	110.0°
C14	C13	H6	110.0°	110.1°
H3	C14	H4	109.5°	110.0°
H5	C13	H6	109.5°	110.0°
H7	C11	H8	109.4°	110.4°
H9	C12	H10	109.5°	110.5°
H12	C9	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C6	S5	H2	180.0°	179.9°
C6	C7	N8	H1	180.0°	179.7°
C6	C7	N8	C4	0.1°	0.3°
C7	C6	S5	C4	0.0°	0.1°
S5	C6	C7	N8	0.0°	0.1°
C6	S5	C4	N8	0.1°	0.3°
C6	S5	C4	N3	179.7°	179.9°
S5	C6	C7	H1	179.9°	179.8°
C7	N8	C4	S5	0.2°	0.4°
C7	N8	C4	N3	179.6°	180.0°
N8	C7	C6	H2	180.0°	180.0°
N8	C4	S5	N3	179.6°	179.6°
N8	C4	N3	C1	37.0°	180.0°
C4	N8	C7	H1	179.9°	180.0°
N8	C4	N3	H14	143.0°	0.0°
S5	C4	N3	C1	143.5°	0.4°
C4	S5	C6	H2	180.0°	179.8°
S5	C4	N3	H14	36.5°	179.6°
C4	N3	C1	O2	14.6°	0.0°
C4	N3	C1	H14	180.0°	180.0°
C4	N3	C1	C9	165.1°	180.0°
O2	C1	N3	C9	179.7°	180.0°
O2	C1	C9	C10	32.2°	0.0°
O2	C1	C9	H12	152.6°	120.0°
O2	C1	C9	H13	88.2°	120.0°
O2	C1	N3	H14	165.4°	180.0°
N3	C1	C9	C10	148.1°	179.9°
N3	C1	C9	H12	27.7°	60.0°
N3	C1	C9	H13	91.5°	60.0°
C1	C9	C10	H12	120.4°	120.0°
C1	C9	C10	H13	120.4°	120.0°
C1	C9	C10	C12	102.9°	175.0°
C1	C9	C10	C11	136.8°	71.7°
C1	C9	C10	H11	17.0°	51.6°
C1	C9	H12	H13	118.7°	120.0°
C9	C1	N3	H14	14.9°	0.0°
C9	C10	C12	C11	122.3°	118.3°
C9	C10	C12	H11	119.7°	123.4°
C9	C10	C11	H11	119.8°	123.3°
C9	C10	C12	C13	141.7°	156.2°
C9	C10	C11	C14	130.5°	156.2°
C9	C10	C11	H7	110.0°	37.6°
C9	C10	C11	H8	10.9°	85.0°
C9	C10	C12	H9	22.3°	85.1°
C9	C10	C12	H10	98.9°	37.5°
C10	C9	H12	H13	118.8°	119.9°
C12	C10	C11	H11	118.0°	118.3°
C10	C12	C13	H9	119.4°	118.6°
C10	C12	C13	H10	119.4°	118.8°
C12	C10	C11	C14	8.3°	37.9°
C10	C12	C13	C14	23.1°	23.6°
C10	C12	C13	H5	142.7°	95.6°
C10	C12	C13	H6	96.5°	143.0°
C12	C10	C11	H7	127.8°	80.8°
C12	C10	C11	H8	111.3°	156.7°
C10	C12	H9	H10	121.7°	122.7°
C12	C10	C9	H12	136.8°	64.9°
C12	C10	C9	H13	17.5°	55.0°
C11	C10	C12	C13	19.4°	37.9°
C10	C11	C14	H7	119.5°	118.7°
C10	C11	C14	H8	119.6°	118.8°
C10	C11	C14	C13	6.1°	23.6°
C10	C11	C14	H3	125.7°	142.9°
C10	C11	C14	H4	113.6°	95.7°
C10	C11	H7	H8	121.3°	122.7°
C11	C10	C12	H9	100.0°	156.6°
C11	C10	C12	H10	138.9°	80.8°
C11	C10	C9	H12	16.4°	48.4°
C11	C10	C9	H13	102.8°	168.3°
C12	C13	C14	C11	18.2°	0.0°
C12	C13	C14	H5	119.6°	119.3°
C12	C13	C14	H6	119.6°	119.4°
C12	C13	C14	H3	137.9°	119.3°
C12	C13	C14	H4	101.4°	119.3°
C12	C13	H5	H6	121.1°	121.5°
C13	C12	H9	H10	121.7°	122.6°
C13	C12	C10	H11	98.6°	80.3°
C11	C14	C13	H3	119.7°	119.3°
C11	C14	C13	H4	119.7°	119.3°
C11	C14	H3	H4	120.9°	121.5°
C11	C14	C13	H5	137.9°	119.3°
C11	C14	C13	H6	101.4°	119.4°
C14	C11	H7	H8	121.3°	122.5°
C14	C11	C10	H11	109.7°	80.4°
C13	C14	H3	H4	120.9°	121.4°
C14	C13	H5	H6	121.1°	121.4°
C13	C14	C11	H7	113.5°	95.1°
C13	C14	C11	H8	125.7°	142.4°
C14	C13	C12	H9	96.3°	142.2°
C14	C13	C12	H10	142.5°	95.2°
H1	C7	C6	H2	0.1°	0.3°
H3	C14	C13	H5	102.5°	121.4°
H3	C14	C13	H6	18.3°	0.1°
H3	C14	C11	H7	6.2°	24.1°
H3	C14	C11	H8	114.7°	98.3°
H4	C14	C13	H5	18.2°	0.0°
H4	C14	C13	H6	139.0°	121.3°
H4	C14	C11	H7	126.9°	145.6°
H4	C14	C11	H8	6.0°	23.2°
H5	C13	C12	H9	23.3°	23.0°
H5	C13	C12	H10	97.8°	145.6°
H6	C13	C12	H9	144.1°	98.4°
H6	C13	C12	H10	22.9°	24.2°
H7	C11	C10	H11	9.8°	160.9°
H8	C11	C10	H11	130.7°	38.3°
H9	C12	C10	H11	142.0°	38.3°
H10	C12	C10	H11	20.9°	160.9°
H11	C10	C9	H12	103.4°	171.6°
H11	C10	C9	H13	137.4°	68.4°

Release date:	2014-04-16
Definition date:	2013-11-06
Last modified:	2014-04-11
Release status:	REL
Processing site:	PDBJ
Derived from:	3WK5