HRC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C4	sing	1.36Å	1.37Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C3	C2	doub	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C6	C1	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
C2	C8	sing	1.51Å	1.51Å
C1	N	sing	1.40Å	1.36Å
N	S	sing	1.66Å	1.63Å
O2	S	doub	1.42Å	1.46Å
S	O1	doub	1.42Å	1.46Å
S	C9	sing	1.76Å	1.62Å
C14	C9	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.41Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C14	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.08Å	1.08Å
O3	H14	sing	0.97Å	0.95Å
C5	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C4	C5	120.1°	120.0°
O3	C4	C3	122.1°	119.9°
C4	O3	H14	109.5°	114.1°
C5	C4	C3	117.8°	120.1°
C4	C5	C6	120.7°	120.0°
C4	C5	H15	119.6°	120.0°
C4	C3	C2	121.0°	120.0°
C4	C3	H13	119.5°	120.0°
C5	C6	C7	117.2°	120.0°
C5	C6	C1	121.3°	120.0°
C6	C5	H15	119.6°	120.0°
C3	C2	C1	121.2°	120.0°
C3	C2	C8	117.1°	120.0°
C2	C3	H13	119.5°	120.0°
C7	C6	C1	121.5°	120.0°
C6	C7	H7	109.5°	109.5°
C6	C7	H8	109.5°	109.5°
C6	C7	H9	109.4°	109.5°
C6	C1	C2	118.0°	120.0°
C6	C1	N	125.6°	120.0°
C1	C2	C8	121.7°	120.0°
C2	C1	N	115.7°	120.0°
C2	C8	H10	109.5°	109.4°
C2	C8	H11	109.5°	109.5°
C2	C8	H12	109.5°	109.5°
C1	N	S	124.7°	120.0°
C1	N	H6	105.5°	120.0°
N	S	O2	118.0°	106.4°
N	S	O1	108.6°	106.4°
N	S	C9	104.5°	107.2°
S	N	H6	105.6°	120.0°
O2	S	O1	109.1°	123.2°
O2	S	C9	110.4°	106.4°
O1	S	C9	105.4°	106.4°
S	C9	C14	119.3°	120.0°
S	C9	C10	120.3°	120.0°
C9	C14	C13	118.7°	120.0°
C14	C9	C10	120.5°	120.0°
C9	C14	H1	120.6°	120.0°
C14	C13	C12	121.0°	120.0°
C13	C14	H1	120.6°	120.0°
C14	C13	H2	119.6°	119.9°
C9	C10	C11	120.6°	120.0°
C9	C10	H5	119.7°	120.0°
C13	C12	C11	120.5°	120.0°
C12	C13	H2	119.5°	120.1°
C13	C12	H3	119.7°	120.0°
C10	C11	C12	118.7°	120.0°
C10	C11	H4	120.7°	120.0°
C11	C10	H5	119.7°	120.0°
C11	C12	H3	119.7°	120.0°
C12	C11	H4	120.6°	120.0°
H7	C7	H8	109.5°	109.5°
H7	C7	H9	109.5°	109.5°
H8	C7	H9	109.5°	109.4°
H10	C8	H11	109.5°	109.4°
H10	C8	H12	109.5°	109.5°
H11	C8	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C4	C5	C3	179.3°	179.6°
O3	C4	C5	C6	178.7°	180.0°
O3	C4	C3	C2	179.1°	180.0°
O3	C4	C3	H13	0.9°	0.1°
O3	C4	C5	H15	1.3°	0.3°
C4	C5	C6	H15	180.0°	179.7°
C5	C4	C3	C2	0.2°	0.4°
C4	C5	C6	C7	179.5°	180.0°
C4	C5	C6	C1	1.4°	0.1°
C5	C4	C3	H13	179.8°	179.7°
C5	C4	O3	H14	180.0°	90.0°
C3	C4	C5	C6	0.5°	0.4°
C4	C3	C2	H13	180.0°	179.9°
C4	C3	C2	C1	0.7°	0.1°
C4	C3	C2	C8	179.9°	179.9°
C3	C4	O3	H14	0.8°	89.7°
C3	C4	C5	H15	179.5°	180.0°
C5	C6	C7	C1	178.0°	179.9°
C5	C6	C1	C2	1.9°	0.2°
C5	C6	C1	N	172.0°	180.0°
C5	C6	C7	H7	89.1°	82.8°
C5	C6	C7	H8	150.9°	37.2°
C5	C6	C7	H9	30.9°	157.1°
C3	C2	C1	C6	1.6°	0.2°
C3	C2	C1	C8	179.3°	180.0°
C3	C2	C1	N	172.6°	180.0°
C3	C2	C8	H10	90.3°	85.1°
C3	C2	C8	H11	149.7°	34.8°
C3	C2	C8	H12	29.7°	154.9°
C7	C6	C1	C2	179.9°	179.7°
C7	C6	C1	N	10.1°	0.1°
C6	C7	H7	H8	120.0°	120.0°
C6	C7	H7	H9	120.0°	120.0°
C6	C7	H8	H9	120.0°	120.0°
C7	C6	C5	H15	0.5°	0.4°
C6	C1	C2	N	171.0°	179.8°
C6	C1	C2	C8	179.1°	179.7°
C6	C1	N	S	58.9°	76.0°
C6	C1	N	H6	63.1°	104.0°
C1	C6	C7	H7	88.9°	97.1°
C1	C6	C7	H8	31.1°	142.9°
C1	C6	C7	H9	151.1°	22.9°
C1	C6	C5	H15	178.5°	179.7°
C2	C1	N	S	111.3°	104.2°
C2	C1	N	H6	126.7°	75.8°
C1	C2	C8	H10	90.4°	94.9°
C1	C2	C8	H11	29.6°	145.2°
C1	C2	C8	H12	149.6°	25.1°
C1	C2	C3	H13	179.3°	180.0°
C8	C2	C1	N	8.1°	0.0°
C2	C8	H10	H11	120.0°	120.0°
C2	C8	H10	H12	120.0°	120.0°
C2	C8	H11	H12	120.0°	120.0°
C8	C2	C3	H13	0.1°	0.1°
C1	N	S	H6	122.0°	180.0°
C1	N	S	O2	40.0°	179.8°
C1	N	S	O1	164.8°	47.2°
C1	N	S	C9	83.1°	66.3°
N	S	O2	O1	124.5°	123.0°
N	S	O2	C9	120.1°	114.1°
N	S	O1	C9	111.5°	114.1°
N	S	C9	C14	92.0°	94.8°
N	S	C9	C10	87.2°	84.8°
O2	S	O1	C9	118.6°	122.9°
O2	S	C9	C14	35.9°	151.7°
O2	S	C9	C10	144.9°	28.7°
O2	S	N	H6	82.0°	0.2°
O1	S	C9	C14	153.6°	18.7°
O1	S	C9	C10	27.2°	161.6°
O1	S	N	H6	42.8°	132.8°
S	C9	C14	C10	179.2°	179.7°
S	C9	C14	C13	179.2°	180.0°
S	C9	C10	C11	179.6°	179.8°
S	C9	C14	H1	0.8°	0.1°
S	C9	C10	H5	0.4°	0.0°
C9	S	N	H6	154.9°	113.7°
C9	C14	C13	H1	180.0°	179.9°
C9	C14	C13	C12	0.6°	0.1°
C14	C9	C10	C11	0.4°	0.5°
C9	C14	C13	H2	179.4°	179.9°
C14	C9	C10	H5	179.5°	179.7°
C13	C14	C9	C10	0.0°	0.4°
C14	C13	C12	H2	180.0°	180.0°
C14	C13	C12	C11	0.9°	0.0°
C14	C13	C12	H3	179.1°	180.0°
C9	C10	C11	H5	180.0°	179.8°
C9	C10	C11	C12	0.2°	0.5°
C10	C9	C14	H1	180.0°	179.7°
C9	C10	C11	H4	179.8°	179.7°
C13	C12	C11	C10	0.5°	0.2°
C13	C12	C11	H3	180.0°	179.9°
C12	C13	C14	H1	179.4°	180.0°
C13	C12	C11	H4	179.5°	180.0°
C10	C11	C12	H4	180.0°	179.8°
C10	C11	C12	H3	179.5°	179.8°
C11	C12	C13	H2	179.1°	179.9°
C12	C11	C10	H5	179.8°	179.8°
H1	C14	C13	H2	0.6°	0.0°
H2	C13	C12	H3	0.9°	0.0°
H3	C12	C11	H4	0.5°	0.0°
H4	C11	C10	H5	0.2°	0.1°
H7	C7	H8	H9	120.0°	120.0°
H10	C8	H11	H12	120.0°	120.0°

Release date:	2013-10-23
Definition date:	2013-04-09
Last modified:	2013-10-18
Release status:	REL
Processing site:	PDBJ
Derived from:	4JWL