IVH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C4	sing	1.81Å	1.78Å
S	C5	sing	1.76Å	1.67Å
C1	C2	sing	1.53Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
N1	C5	doub	1.33Å	1.34Å	Aromatic
N1	C6	sing	1.33Å	1.30Å	Aromatic
C10	O1	sing	1.44Å	1.44Å
C13	O1	sing	1.44Å	1.46Å
C2	C3	sing	1.53Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C5	N2	sing	1.32Å	1.32Å	Aromatic
N2	C8	doub	1.33Å	1.33Å	Aromatic
C14	O2	sing	1.43Å	1.45Å
O2	HO2	sing	0.97Å	0.95Å
C3	C4	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C8	N3	sing	1.37Å	1.34Å	Aromatic
N3	C9	sing	1.36Å	1.35Å	Aromatic
N3	C10	sing	1.46Å	1.49Å
C12	O3	sing	1.43Å	1.41Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C7	N4	sing	1.36Å	1.34Å	Aromatic
N4	C9	doub	1.30Å	1.33Å	Aromatic
C11	O4	sing	1.43Å	1.41Å
O4	HO4	sing	0.97Å	0.95Å
N5	C6	sing	1.38Å	1.38Å
N5	HN5	sing	0.97Å	1.00Å
N5	HN5A	sing	0.97Å	1.00Å
C6	C7	doub	1.41Å	1.37Å	Aromatic
C7	C8	sing	1.41Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C11	C10	sing	1.55Å	1.50Å
C10	H10	sing	1.09Å	1.10Å
C12	C11	sing	1.55Å	1.54Å
C11	H11	sing	1.09Å	1.10Å
C12	C13	sing	1.54Å	1.48Å
C12	H12	sing	1.09Å	1.10Å
C14	C13	sing	1.53Å	1.51Å
C13	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	S	C5	98.0°	100.0°
S	C4	C3	112.6°	109.5°
S	C4	H4	108.4°	109.5°
S	C4	H4A	108.4°	109.5°
S	C5	N1	114.8°	118.9°
S	C5	N2	121.6°	118.9°
C2	C1	H1	109.5°	109.4°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.4°
C1	C2	C3	109.3°	109.4°
C1	C2	H2	109.5°	109.5°
C1	C2	H2A	109.5°	109.5°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.5°
C5	N1	C6	121.4°	121.1°
N1	C5	N2	123.5°	122.2°
N1	C6	N5	117.5°	120.7°
N1	C6	C7	117.4°	118.6°
C10	O1	C13	108.2°	107.0°
O1	C10	N3	107.8°	110.6°
O1	C10	C11	105.5°	103.5°
O1	C10	H10	114.2°	110.6°
O1	C13	C12	103.0°	107.2°
O1	C13	C14	106.1°	109.8°
O1	C13	H13	117.0°	109.9°
C3	C2	H2	109.5°	109.5°
C3	C2	H2A	109.5°	109.5°
C2	C3	C4	112.9°	109.5°
C2	C3	H3	108.3°	109.5°
C2	C3	H3A	108.4°	109.5°
H2	C2	H2A	109.4°	109.5°
C5	N2	C8	118.2°	120.6°
N2	C8	N3	134.7°	134.8°
N2	C8	C7	118.7°	119.1°
C14	O2	HO2	109.5°	114.0°
O2	C14	C13	101.8°	109.5°
O2	C14	H14	112.1°	109.5°
O2	C14	H14A	112.1°	109.4°
C4	C3	H3	108.4°	109.5°
C4	C3	H3A	108.3°	109.4°
C3	C4	H4	108.4°	109.4°
C3	C4	H4A	108.4°	109.5°
H3	C3	H3A	110.6°	109.5°
C8	N3	C9	107.2°	107.4°
C8	N3	C10	131.2°	126.3°
N3	C8	C7	106.6°	106.1°
C9	N3	C10	121.6°	126.3°
N3	C9	N4	111.4°	110.0°
N3	C9	H9	124.3°	125.0°
N3	C10	C11	112.6°	110.7°
N3	C10	H10	107.3°	110.5°
C12	O3	HO3	109.5°	113.9°
O3	C12	C11	112.7°	110.4°
O3	C12	C13	111.4°	110.5°
O3	C12	H12	104.1°	110.4°
H4	C4	H4A	110.5°	109.5°
C7	N4	C9	106.4°	109.4°
N4	C7	C6	130.7°	134.5°
N4	C7	C8	108.4°	107.1°
N4	C9	H9	124.3°	125.0°
C11	O4	HO4	109.5°	114.0°
O4	C11	C10	104.3°	110.9°
O4	C11	C12	108.0°	110.9°
O4	C11	H11	112.5°	110.8°
C6	N5	HN5	109.5°	120.0°
C6	N5	HN5A	109.4°	120.0°
N5	C6	C7	125.1°	120.8°
HN5	N5	HN5A	109.5°	120.0°
C6	C7	C8	120.9°	118.3°
C11	C10	H10	109.5°	110.8°
C10	C11	C12	105.7°	102.1°
C10	C11	H11	114.6°	110.9°
C12	C11	H11	111.2°	110.9°
C11	C12	C13	102.8°	104.2°
C11	C12	H12	112.5°	110.5°
C13	C12	H12	113.7°	110.7°
C12	C13	C14	113.3°	109.9°
C12	C13	H13	110.2°	109.9°
C14	C13	H13	107.4°	110.0°
C13	C14	H14	112.1°	109.5°
C13	C14	H14A	112.1°	109.5°
H14	C14	H14A	106.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	S	C5	N1	156.4°	0.0°
S	C4	C3	C2	26.4°	180.0°
C4	S	C5	N2	21.5°	180.0°
S	C4	C3	H4	120.0°	120.0°
S	C4	C3	H4A	120.0°	120.1°
S	C4	C3	H3	146.4°	60.0°
S	C4	C3	H3A	93.6°	60.1°
S	C4	H4	H4A	118.7°	120.0°
S	C5	N1	N2	177.8°	179.9°
S	C5	N1	C6	179.9°	180.0°
S	C5	N2	C8	179.3°	180.0°
C5	S	C4	C3	130.4°	180.0°
C5	S	C4	H4	10.4°	60.0°
C5	S	C4	H4A	109.6°	60.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	119.9°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	120.0°	120.0°
C1	C2	H2	H2A	120.0°	120.1°
C1	C2	C3	C4	136.7°	180.0°
C1	C2	C3	H3	16.7°	60.0°
C1	C2	C3	H3A	103.3°	60.0°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C2	C3	180.0°	60.0°
H1	C1	C2	H2	60.0°	60.0°
H1	C1	C2	H2A	60.0°	180.0°
H1A	C1	C2	C3	60.0°	60.0°
H1A	C1	C2	H2	60.0°	180.0°
H1A	C1	C2	H2A	180.0°	60.0°
H1B	C1	C2	C3	60.0°	180.0°
H1B	C1	C2	H2	180.0°	60.0°
H1B	C1	C2	H2A	60.0°	60.0°
N1	C5	N2	C8	1.6°	0.1°
C5	N1	C6	N5	178.0°	180.0°
C5	N1	C6	C7	1.4°	0.1°
C6	N1	C5	N2	2.1°	0.1°
N1	C6	C7	N4	179.1°	180.0°
N1	C6	N5	C7	179.4°	179.9°
N1	C6	N5	HN5	0.0°	0.0°
N1	C6	N5	HN5A	120.0°	179.9°
N1	C6	C7	C8	0.6°	0.1°
O1	C10	N3	C8	65.2°	156.4°
O1	C10	N3	C9	112.7°	23.6°
O1	C10	N3	C11	115.9°	114.1°
O1	C10	N3	H10	123.5°	122.8°
O1	C10	C11	O4	113.8°	155.2°
O1	C10	C11	H10	123.4°	118.6°
O1	C10	C11	C12	0.1°	37.0°
O1	C10	C11	H11	122.8°	81.2°
C10	O1	C13	C12	38.3°	26.6°
C10	O1	C13	C14	157.7°	145.9°
C10	O1	C13	H13	82.7°	92.9°
O1	C13	C14	O2	66.7°	67.2°
C13	O1	C10	N3	144.1°	158.6°
O1	C13	C12	O3	156.9°	120.7°
C13	O1	C10	C11	23.6°	40.1°
C13	O1	C10	H10	96.7°	78.6°
O1	C13	C12	C11	36.1°	2.1°
O1	C13	C12	C14	114.2°	119.3°
O1	C13	C12	H13	125.5°	119.5°
O1	C13	C12	H12	85.8°	116.7°
O1	C13	C14	H13	125.8°	121.1°
O1	C13	C14	H14	53.3°	52.8°
O1	C13	C14	H14A	173.3°	172.8°
C3	C2	H2	H2A	120.1°	120.0°
C2	C3	C4	H3	120.0°	120.0°
C2	C3	C4	H3A	120.0°	120.0°
C2	C3	H3	H3A	118.6°	120.0°
C2	C3	C4	H4	146.5°	60.0°
C2	C3	C4	H4A	93.6°	60.0°
H2	C2	C3	C4	103.3°	60.0°
H2	C2	C3	H3	136.7°	180.0°
H2	C2	C3	H3A	16.7°	60.0°
H2A	C2	C3	C4	16.8°	60.0°
H2A	C2	C3	H3	103.2°	60.0°
H2A	C2	C3	H3A	136.8°	179.9°
C5	N2	C8	N3	179.0°	179.9°
C5	N2	C8	C7	0.7°	0.1°
N2	C8	N3	C7	178.4°	179.9°
N2	C8	N3	C9	179.8°	179.9°
N2	C8	N3	C10	2.1°	0.1°
N2	C8	C7	N4	179.1°	180.0°
N2	C8	C7	C6	0.3°	0.1°
O2	C14	C13	C12	179.0°	175.0°
O2	C14	C13	H14	120.0°	120.0°
O2	C14	C13	H14A	120.0°	120.0°
O2	C14	C13	H13	59.1°	53.9°
O2	C14	H14	H14A	123.1°	119.9°
HO2	O2	C14	C13	180.0°	180.0°
HO2	O2	C14	H14	60.0°	60.0°
HO2	O2	C14	H14A	60.0°	60.0°
C4	C3	H3	H3A	118.6°	120.0°
C3	C4	H4	H4A	118.7°	120.0°
H3	C3	C4	H4	93.6°	60.0°
H3	C3	C4	H4A	26.4°	180.0°
H3A	C3	C4	H4	26.5°	180.0°
H3A	C3	C4	H4A	146.4°	60.0°
C8	N3	C9	C10	178.3°	180.0°
N3	C8	C7	N4	2.2°	0.1°
C8	N3	C9	N4	0.1°	0.0°
N3	C8	C7	C6	179.0°	180.0°
C8	N3	C9	H9	179.9°	180.0°
C8	N3	C10	C11	50.7°	89.5°
C8	N3	C10	H10	171.3°	33.6°
N3	C9	N4	C7	1.3°	0.1°
N3	C9	N4	H9	180.0°	180.0°
C9	N3	C8	C7	1.4°	0.0°
C9	N3	C10	C11	131.4°	90.5°
C9	N3	C10	H10	10.8°	146.4°
C10	N3	C9	N4	178.4°	180.0°
N3	C10	C11	O4	128.9°	86.3°
C10	N3	C8	C7	179.5°	180.0°
C10	N3	C9	H9	1.6°	0.0°
N3	C10	C11	H10	119.4°	122.9°
N3	C10	C11	C12	117.3°	155.5°
N3	C10	C11	H11	5.5°	37.3°
O3	C12	C11	O4	31.3°	20.4°
O3	C12	C11	C10	142.4°	97.8°
O3	C12	C11	C13	120.0°	118.6°
O3	C12	C11	H12	117.3°	122.5°
O3	C12	C11	H11	92.7°	144.0°
O3	C12	C13	H12	117.3°	122.6°
O3	C12	C13	C14	88.9°	119.9°
O3	C12	C13	H13	31.4°	1.3°
HO3	O3	C12	C11	180.0°	179.9°
HO3	O3	C12	C13	65.1°	65.2°
HO3	O3	C12	H12	57.8°	57.5°
N4	C7	C6	N5	0.3°	0.1°
N4	C7	C6	C8	178.5°	179.9°
C7	N4	C9	H9	178.7°	179.9°
C9	N4	C7	C6	179.2°	180.0°
C9	N4	C7	C8	2.1°	0.1°
O4	C11	C10	C12	113.7°	118.2°
O4	C11	C10	H11	123.4°	123.6°
O4	C11	C10	H10	9.6°	36.7°
O4	C11	C12	H11	123.9°	123.6°
O4	C11	C12	C13	88.7°	139.0°
O4	C11	C12	H12	148.6°	102.1°
HO4	O4	C11	C10	180.0°	179.9°
HO4	O4	C11	C12	67.9°	67.3°
HO4	O4	C11	H11	55.2°	56.3°
C6	N5	HN5	HN5A	120.0°	180.0°
N5	C6	C7	C8	178.8°	180.0°
HN5	N5	C6	C7	179.4°	179.9°
HN5A	N5	C6	C7	60.6°	0.0°
C10	C11	C12	H11	124.9°	118.2°
C10	C11	C12	C13	22.4°	20.8°
C10	C11	C12	H12	100.3°	139.7°
H10	C10	C11	C12	123.3°	81.5°
H10	C10	C11	H11	113.9°	160.2°
C11	C12	C13	H12	121.9°	118.8°
C11	C12	C13	C14	150.2°	121.4°
C11	C12	C13	H13	89.5°	117.4°
H11	C11	C12	C13	147.4°	97.4°
H11	C11	C12	H12	24.6°	21.5°
C12	C13	C14	H13	121.9°	121.1°
C12	C13	C14	H14	59.1°	65.0°
C12	C13	C14	H14A	60.9°	55.1°
H12	C12	C13	C14	28.4°	2.7°
H12	C12	C13	H13	148.7°	123.9°
C13	C14	H14	H14A	123.1°	120.0°
H13	C13	C14	H14	179.1°	173.9°
H13	C13	C14	H14A	61.0°	66.1°

Definition date:	2010-11-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PN1