5B3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S1	doub	1.42Å	1.45Å
C7	C6	doub	1.38Å	1.40Å	Aromatic
C7	C8	sing	1.39Å	1.41Å	Aromatic
O2	S1	doub	1.42Å	1.45Å
C6	C5	sing	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.53Å	1.52Å
N1	C2	sing	1.46Å	1.49Å
N1	S1	sing	1.66Å	1.70Å
C5	S1	sing	1.76Å	1.78Å
C5	C10	doub	1.38Å	1.40Å	Aromatic
C4	C2	sing	1.53Å	1.54Å
C3	C2	sing	1.53Å	1.53Å
C10	C9	sing	1.38Å	1.40Å	Aromatic
C9	C8	doub	1.39Å	1.42Å	Aromatic
C8	C11	sing	1.48Å	1.47Å	Aromatic
C11	C17	doub	1.39Å	1.41Å	Aromatic
C11	C12	sing	1.40Å	1.41Å	Aromatic
C17	C16	sing	1.40Å	1.41Å	Aromatic
C16	C15	sing	1.46Å	1.42Å	Aromatic
C16	C14	doub	1.41Å	1.40Å	Aromatic
C15	N4	sing	1.40Å	1.35Å
C15	N3	doub	1.31Å	1.34Å	Aromatic
N3	N2	sing	1.40Å	1.34Å	Aromatic
N2	C14	sing	1.37Å	1.38Å	Aromatic
C14	C13	sing	1.39Å	1.40Å	Aromatic
C13	C12	doub	1.36Å	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
N1	HN1	sing	0.97Å	1.00Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C4	H4B	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N4	HN4	sing	0.97Å	1.00Å
N4	HN4A	sing	0.97Å	1.00Å
N2	HN2	sing	0.97Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2	118.8°	123.2°
O1	S1	N1	115.7°	106.4°
O1	S1	C5	107.6°	106.4°
C6	C7	C8	120.4°	119.8°
C7	C6	C5	119.3°	120.1°
C6	C7	H7	119.8°	120.1°
C7	C6	H6	120.3°	119.9°
C7	C8	C9	119.2°	119.8°
C7	C8	C11	118.9°	120.1°
C8	C7	H7	119.8°	120.1°
O2	S1	N1	107.0°	106.4°
O2	S1	C5	108.1°	106.4°
C6	C5	S1	118.4°	119.9°
C6	C5	C10	121.6°	120.3°
C5	C6	H6	120.3°	120.0°
C1	C2	N1	107.4°	109.5°
C1	C2	C4	106.5°	109.5°
C1	C2	C3	110.1°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.4°	109.5°
C2	C1	H1B	109.5°	109.4°
C2	N1	S1	130.3°	120.0°
N1	C2	C4	112.8°	109.5°
N1	C2	C3	110.9°	109.4°
C2	N1	HN1	103.0°	120.1°
N1	S1	C5	97.3°	107.2°
S1	N1	HN1	103.0°	119.9°
S1	C5	C10	120.0°	119.9°
C5	C10	C9	118.9°	120.1°
C5	C10	H10	120.5°	119.9°
C4	C2	C3	109.0°	109.5°
C2	C4	H4	109.5°	109.5°
C2	C4	H4A	109.5°	109.5°
C2	C4	H4B	109.5°	109.5°
C2	C3	H3	109.5°	109.5°
C2	C3	H3A	109.5°	109.5°
C2	C3	H3B	109.5°	109.4°
C10	C9	C8	120.5°	119.9°
C9	C10	H10	120.6°	120.0°
C10	C9	H9	119.8°	120.0°
C9	C8	C11	121.7°	120.1°
C8	C9	H9	119.7°	120.1°
C8	C11	C17	116.1°	119.9°
C8	C11	C12	123.9°	119.9°
C17	C11	C12	119.9°	120.2°
C11	C17	C16	119.8°	119.4°
C11	C17	H17	120.1°	120.3°
C11	C12	C13	121.3°	120.6°
C11	C12	H12	119.4°	119.7°
C17	C16	C15	136.3°	133.9°
C17	C16	C14	118.2°	119.8°
C16	C17	H17	120.1°	120.3°
C15	C16	C14	105.5°	106.3°
C16	C15	N4	125.0°	126.2°
C16	C15	N3	111.2°	107.6°
C16	C14	N2	104.5°	106.8°
C16	C14	C13	124.0°	119.7°
N4	C15	N3	123.7°	126.2°
C15	N4	HN4	109.5°	120.0°
C15	N4	HN4A	109.5°	120.0°
C15	N3	N2	104.8°	110.1°
N3	N2	C14	114.0°	109.3°
N3	N2	HN2	123.0°	125.4°
N2	C14	C13	131.4°	133.5°
C14	N2	HN2	123.0°	125.4°
C14	C13	C12	116.7°	120.1°
C14	C13	H13	121.6°	120.0°
C12	C13	H13	121.6°	119.9°
C13	C12	H12	119.3°	119.7°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.5°
H4	C4	H4A	109.5°	109.5°
H4	C4	H4B	109.5°	109.4°
H4A	C4	H4B	109.5°	109.5°
H3	C3	H3A	109.4°	109.5°
H3	C3	H3B	109.5°	109.5°
H3A	C3	H3B	109.5°	109.4°
HN4	N4	HN4A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2	N1	133.3°	123.0°
O1	S1	O2	C5	122.9°	122.9°
O1	S1	C5	C6	12.9°	33.5°
O1	S1	N1	C2	29.3°	179.2°
O1	S1	N1	C5	113.5°	113.5°
O1	S1	C5	C10	167.7°	146.6°
O1	S1	N1	HN1	90.7°	0.8°
C6	C7	C8	H7	180.0°	179.6°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	S1	179.8°	180.0°
C7	C6	C5	C10	0.4°	0.1°
C6	C7	C8	C9	1.9°	0.1°
C6	C7	C8	C11	177.2°	180.0°
C8	C7	C6	C5	0.8°	0.1°
C7	C8	C9	C10	2.6°	0.0°
C7	C8	C9	C11	175.1°	179.9°
C7	C8	C11	C17	133.4°	180.0°
C7	C8	C11	C12	43.3°	0.4°
C8	C7	C6	H6	179.2°	180.0°
C7	C8	C9	H9	177.4°	179.9°
O2	S1	C5	C6	142.4°	166.4°
O2	S1	N1	C2	164.3°	46.3°
O2	S1	N1	C5	111.5°	113.5°
O2	S1	C5	C10	38.2°	13.8°
O2	S1	N1	HN1	44.2°	133.7°
C6	C5	S1	N1	107.0°	80.1°
C6	C5	S1	C10	179.4°	179.9°
C6	C5	C10	C9	1.0°	0.1°
C5	C6	C7	H7	179.2°	179.7°
C6	C5	C10	H10	178.9°	180.0°
C1	C2	N1	C4	117.0°	120.0°
C1	C2	N1	C3	120.4°	120.0°
C1	C2	N1	S1	129.6°	66.4°
C1	C2	C4	C3	118.7°	120.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	119.9°
C2	C1	H1A	H1B	120.0°	119.9°
C1	C2	N1	HN1	110.4°	113.6°
C1	C2	C4	H4	68.1°	74.3°
C1	C2	C4	H4A	51.9°	165.7°
C1	C2	C4	H4B	171.9°	45.7°
C1	C2	C3	H3	127.8°	60.0°
C1	C2	C3	H3A	7.8°	180.0°
C1	C2	C3	H3B	112.2°	60.0°
C2	N1	S1	HN1	120.0°	180.0°
C2	N1	S1	C5	84.2°	67.3°
N1	C2	C4	C3	123.7°	120.0°
N1	C2	C1	H1	112.8°	53.0°
N1	C2	C1	H1A	7.2°	173.0°
N1	C2	C1	H1B	127.2°	67.0°
N1	C2	C4	H4	49.4°	165.7°
N1	C2	C4	H4A	169.4°	45.7°
N1	C2	C4	H4B	70.6°	74.4°
N1	C2	C3	H3	113.5°	60.0°
N1	C2	C3	H3A	126.5°	60.0°
N1	C2	C3	H3B	6.5°	180.0°
N1	S1	C5	C10	72.4°	99.8°
S1	N1	C2	C4	12.6°	53.7°
S1	N1	C2	C3	110.0°	173.7°
S1	C5	C10	C9	179.6°	179.9°
S1	C5	C6	H6	0.2°	0.2°
C5	S1	N1	HN1	155.7°	112.8°
S1	C5	C10	H10	0.4°	0.1°
C5	C10	C9	H10	180.0°	180.0°
C5	C10	C9	C8	2.2°	0.0°
C10	C5	C6	H6	179.6°	180.0°
C5	C10	C9	H9	177.9°	179.9°
C4	C2	C1	H1	8.3°	173.1°
C4	C2	C1	H1A	128.3°	66.9°
C4	C2	C1	H1B	111.7°	53.1°
C4	C2	N1	HN1	132.6°	126.4°
C2	C4	H4	H4A	120.0°	120.0°
C2	C4	H4	H4B	120.0°	120.0°
C2	C4	H4A	H4B	120.0°	120.0°
C4	C2	C3	H3	11.3°	180.0°
C4	C2	C3	H3A	108.6°	60.0°
C4	C2	C3	H3B	131.3°	60.0°
C3	C2	C1	H1	126.3°	66.9°
C3	C2	C1	H1A	113.7°	53.1°
C3	C2	C1	H1B	6.3°	173.1°
C3	C2	N1	HN1	10.0°	6.4°
C3	C2	C4	H4	173.1°	45.7°
C3	C2	C4	H4A	66.9°	74.3°
C3	C2	C4	H4B	53.1°	165.7°
C2	C3	H3	H3A	120.0°	120.0°
C2	C3	H3	H3B	120.0°	120.0°
C2	C3	H3A	H3B	120.0°	119.9°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C11	177.7°	180.0°
C9	C8	C11	C17	41.8°	0.0°
C9	C8	C11	C12	141.6°	179.7°
C9	C8	C7	H7	178.1°	179.7°
C8	C9	C10	H10	177.8°	180.0°
C8	C11	C17	C12	176.8°	179.6°
C8	C11	C17	C16	177.7°	179.9°
C8	C11	C12	C13	177.5°	179.8°
C11	C8	C7	H7	2.9°	0.4°
C11	C8	C9	H9	2.3°	0.0°
C8	C11	C17	H17	2.3°	0.1°
C8	C11	C12	H12	2.5°	0.1°
C11	C17	C16	H17	180.0°	180.0°
C11	C17	C16	C15	179.8°	179.9°
C11	C17	C16	C14	0.1°	0.0°
C17	C11	C12	C13	1.0°	0.6°
C17	C11	C12	H12	179.0°	179.8°
C12	C11	C17	C16	0.9°	0.3°
C11	C12	C13	C14	0.1°	0.6°
C11	C12	C13	H12	180.0°	179.6°
C12	C11	C17	H17	179.0°	179.7°
C11	C12	C13	H13	179.9°	179.7°
C17	C16	C15	C14	179.9°	179.9°
C17	C16	C15	N4	3.9°	0.1°
C17	C16	C15	N3	179.9°	180.0°
C17	C16	C14	N2	180.0°	180.0°
C17	C16	C14	C13	1.2°	0.0°
C16	C15	N4	N3	175.5°	179.9°
C16	C15	N3	N2	0.0°	0.1°
C15	C16	C14	N2	0.0°	0.0°
C15	C16	C14	C13	178.8°	180.0°
C15	C16	C17	H17	0.2°	0.1°
C16	C15	N4	HN4	76.7°	0.1°
C16	C15	N4	HN4A	163.3°	179.9°
C14	C16	C15	N4	176.0°	180.0°
C14	C16	C15	N3	0.0°	0.0°
C16	C14	N2	N3	0.1°	0.0°
C16	C14	N2	C13	178.7°	180.0°
C16	C14	C13	C12	1.1°	0.3°
C14	C16	C17	H17	179.9°	180.0°
C16	C14	N2	HN2	179.9°	180.0°
C16	C14	C13	H13	178.9°	180.0°
N4	C15	N3	N2	176.1°	180.0°
C15	N4	HN4	HN4A	120.0°	180.0°
C15	N3	N2	C14	0.1°	0.1°
N3	C15	N4	HN4	107.8°	180.0°
N3	C15	N4	HN4A	12.2°	0.0°
C15	N3	N2	HN2	179.9°	179.9°
N3	N2	C14	HN2	180.0°	180.0°
N3	N2	C14	C13	178.6°	180.0°
N2	C14	C13	C12	179.5°	179.8°
N2	C14	C13	H13	0.5°	0.0°
C14	C13	C12	H13	180.0°	179.7°
C13	C14	N2	HN2	1.4°	0.0°
C14	C13	C12	H12	179.9°	179.8°
H7	C7	C6	H6	0.8°	0.4°
H1	C1	H1A	H1B	120.0°	120.1°
H4	C4	H4A	H4B	120.0°	120.0°
H3	C3	H3A	H3B	120.0°	120.0°
H10	C10	C9	H9	2.2°	0.1°
H13	C13	C12	H12	0.1°	0.0°

Definition date:	2008-08-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3E64