BO1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	O1	doub	1.42Å	1.44Å
S1	O2A	doub	1.42Å	1.44Å
S1	N1	sing	1.66Å	1.60Å
S1	C1A	sing	1.76Å	1.75Å
N1	HN11	sing	0.97Å	1.00Å
N1	HN12	sing	0.97Å	1.00Å
C1A	C2A	sing	1.38Å	1.42Å	Aromatic
C1A	C6A	doub	1.38Å	1.41Å	Aromatic
C2A	C3A	doub	1.38Å	1.39Å	Aromatic
C2A	H2A	sing	1.08Å	1.08Å
C3A	C4A	sing	1.39Å	1.44Å	Aromatic
C3A	H3A	sing	1.08Å	1.08Å
C4A	C5A	doub	1.39Å	1.42Å	Aromatic
C4A	N2	sing	1.40Å	1.39Å
C5A	C6A	sing	1.38Å	1.39Å	Aromatic
C5A	H5A	sing	1.08Å	1.08Å
C6A	H6	sing	1.08Å	1.08Å
N2	C1	sing	1.47Å	1.42Å
N2	HN2	sing	0.97Å	1.00Å
C1	C2	sing	1.53Å	1.53Å
C1	O5	sing	1.43Å	1.48Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.53Å
C2	O2	sing	1.43Å	1.43Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.51Å
C3	O3	sing	1.43Å	1.43Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.43Å	1.43Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.50Å
C5	O5	sing	1.43Å	1.46Å
C5	H5	sing	1.09Å	1.10Å
C6	O6	sing	1.43Å	1.42Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S1	O2A	118.6°	125.4°
O1	S1	N1	107.3°	105.7°
O1	S1	C1A	106.1°	105.8°
O2A	S1	N1	108.4°	105.8°
O2A	S1	C1A	107.5°	105.8°
N1	S1	C1A	108.6°	107.4°
S1	N1	HN11	109.4°	120.0°
S1	N1	HN12	109.5°	120.0°
S1	C1A	C2A	121.2°	119.9°
S1	C1A	C6A	119.4°	119.9°
HN11	N1	HN12	109.5°	120.1°
C2A	C1A	C6A	119.4°	120.2°
C1A	C2A	C3A	120.1°	120.1°
C1A	C2A	H2A	119.9°	120.0°
C1A	C6A	C5A	120.7°	120.0°
C1A	C6A	H6	119.6°	120.0°
C3A	C2A	H2A	120.0°	119.9°
C2A	C3A	C4A	120.7°	119.9°
C2A	C3A	H3A	119.6°	120.0°
C4A	C3A	H3A	119.6°	120.1°
C3A	C4A	C5A	118.0°	119.8°
C3A	C4A	N2	123.1°	120.1°
C5A	C4A	N2	118.9°	120.1°
C4A	C5A	C6A	121.0°	120.0°
C4A	C5A	H5A	119.5°	120.0°
C4A	N2	C1	126.2°	120.0°
C4A	N2	HN2	104.2°	120.0°
C6A	C5A	H5A	119.5°	120.0°
C5A	C6A	H6	119.6°	120.0°
C1	N2	HN2	104.2°	120.0°
N2	C1	C2	110.8°	109.4°
N2	C1	O5	109.8°	109.4°
N2	C1	H1	108.4°	109.4°
C2	C1	O5	109.8°	109.8°
C2	C1	H1	108.5°	109.4°
C1	C2	C3	109.3°	109.0°
C1	C2	O2	107.6°	109.6°
C1	C2	H2	111.5°	109.6°
O5	C1	H1	109.5°	109.4°
C1	O5	C5	113.0°	107.7°
C3	C2	O2	111.3°	109.5°
C3	C2	H2	107.8°	109.5°
C2	C3	C4	108.8°	108.6°
C2	C3	O3	108.9°	109.7°
C2	C3	H3	110.5°	109.7°
O2	C2	H2	109.4°	109.6°
C2	O2	HO2	109.5°	106.8°
C4	C3	O3	109.9°	109.6°
C4	C3	H3	109.5°	109.6°
C3	C4	C5	108.9°	109.0°
C3	C4	O4	109.8°	109.6°
C3	C4	H4	109.6°	109.5°
O3	C3	H3	109.3°	109.6°
C3	O3	HO3	109.5°	106.8°
C5	C4	O4	109.5°	109.6°
C5	C4	H4	109.9°	109.6°
C4	C5	C6	113.0°	109.4°
C4	C5	O5	109.6°	109.8°
C4	C5	H5	106.5°	109.4°
O4	C4	H4	109.1°	109.5°
C4	O4	HO4	109.5°	106.8°
C6	C5	O5	107.9°	109.4°
C6	C5	H5	108.2°	109.4°
C5	C6	O6	110.6°	109.5°
C5	C6	H61	108.8°	109.5°
C5	C6	H62	109.1°	109.5°
O5	C5	H5	111.7°	109.4°
O6	C6	H61	108.9°	109.4°
O6	C6	H62	109.1°	109.5°
C6	O6	HO6	109.5°	106.8°
H61	C6	H62	110.3°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S1	O2A	N1	122.7°	123.1°
O1	S1	O2A	C1A	120.2°	123.2°
O1	S1	N1	C1A	114.3°	112.6°
O1	S1	N1	HN11	28.8°	7.4°
O1	S1	N1	HN12	148.9°	172.3°
O1	S1	C1A	C2A	110.8°	157.1°
O1	S1	C1A	C6A	69.0°	22.6°
O2A	S1	N1	C1A	116.5°	112.6°
O2A	S1	N1	HN11	158.1°	127.4°
O2A	S1	N1	HN12	81.9°	52.9°
O2A	S1	C1A	C2A	17.0°	22.3°
O2A	S1	C1A	C6A	163.2°	157.4°
S1	N1	HN11	HN12	120.0°	179.8°
N1	S1	C1A	C2A	134.1°	90.3°
N1	S1	C1A	C6A	46.1°	90.0°
C1A	S1	N1	HN11	85.4°	120.0°
C1A	S1	N1	HN12	34.6°	59.8°
S1	C1A	C2A	C6A	179.8°	179.7°
S1	C1A	C2A	C3A	179.8°	179.7°
S1	C1A	C2A	H2A	0.2°	0.3°
S1	C1A	C6A	C5A	179.7°	180.0°
S1	C1A	C6A	H6	0.3°	0.0°
C1A	C2A	C3A	H2A	180.0°	179.5°
C1A	C2A	C3A	C4A	0.0°	0.5°
C1A	C2A	C3A	H3A	179.9°	179.7°
C2A	C1A	C6A	C5A	0.1°	0.3°
C2A	C1A	C6A	H6	179.9°	179.7°
C6A	C1A	C2A	C3A	0.0°	0.6°
C6A	C1A	C2A	H2A	180.0°	180.0°
C1A	C6A	C5A	C4A	0.1°	0.0°
C1A	C6A	C5A	H6	180.0°	180.0°
C1A	C6A	C5A	H5A	179.9°	180.0°
C2A	C3A	C4A	H3A	180.0°	179.8°
C2A	C3A	C4A	C5A	0.1°	0.2°
C2A	C3A	C4A	N2	179.8°	179.7°
H2A	C2A	C3A	C4A	180.0°	180.0°
H2A	C2A	C3A	H3A	0.0°	0.2°
C3A	C4A	C5A	N2	179.8°	179.9°
C3A	C4A	C5A	C6A	0.1°	0.1°
C3A	C4A	C5A	H5A	179.9°	180.0°
C3A	C4A	N2	C1	12.7°	0.1°
C3A	C4A	N2	HN2	132.7°	179.9°
H3A	C3A	C4A	C5A	179.9°	180.0°
H3A	C3A	C4A	N2	0.2°	0.1°
C4A	C5A	C6A	H5A	180.0°	180.0°
C4A	C5A	C6A	H6	179.9°	180.0°
C5A	C4A	N2	C1	167.0°	180.0°
C5A	C4A	N2	HN2	47.0°	0.0°
N2	C4A	C5A	C6A	179.8°	180.0°
N2	C4A	C5A	H5A	0.1°	0.1°
C4A	N2	C1	HN2	120.0°	180.0°
C4A	N2	C1	C2	178.8°	144.8°
C4A	N2	C1	O5	59.7°	94.9°
C4A	N2	C1	H1	59.9°	25.0°
H5A	C5A	C6A	H6	0.1°	0.0°
N2	C1	C2	O5	121.5°	120.1°
N2	C1	C2	H1	118.9°	119.8°
N2	C1	O5	H1	119.0°	119.9°
N2	C1	C2	C3	179.5°	178.6°
N2	C1	C2	O2	59.5°	58.7°
N2	C1	C2	H2	60.5°	61.6°
N2	C1	O5	C5	179.8°	172.3°
HN2	N2	C1	C2	58.8°	35.2°
HN2	N2	C1	O5	179.8°	85.1°
HN2	N2	C1	H1	60.2°	155.0°
C2	C1	O5	H1	119.0°	120.0°
C1	C2	C3	O2	118.7°	119.9°
C1	C2	C3	H2	121.3°	119.9°
C1	C2	O2	H2	121.3°	120.3°
C1	C2	C3	C4	60.4°	53.8°
C1	C2	C3	O3	179.9°	173.6°
C1	C2	C3	H3	59.8°	66.0°
C2	C1	O5	C5	58.2°	67.6°
C1	C2	O2	HO2	148.7°	60.4°
O5	C1	C2	C3	58.0°	61.3°
O5	C1	C2	O2	179.0°	178.8°
O5	C1	C2	H2	61.0°	58.5°
C1	O5	C5	C4	58.1°	67.6°
C1	O5	C5	C6	178.5°	172.4°
C1	O5	C5	H5	59.7°	52.5°
H1	C1	C2	C3	61.6°	58.8°
H1	C1	C2	O2	59.4°	61.1°
H1	C1	C2	H2	179.4°	178.6°
H1	C1	O5	C5	60.8°	52.4°
C3	C2	O2	H2	119.0°	120.2°
C2	C3	C4	O3	119.1°	119.8°
C2	C3	C4	H3	120.8°	119.8°
C2	C3	O3	H3	120.8°	120.5°
C2	C3	C4	C5	60.1°	53.8°
C2	C3	C4	O4	180.0°	173.7°
C2	C3	C4	H4	60.2°	66.1°
C3	C2	O2	HO2	91.6°	180.0°
C2	C3	O3	HO3	116.3°	60.8°
O2	C2	C3	C4	179.1°	173.7°
O2	C2	C3	O3	61.2°	66.5°
O2	C2	C3	H3	58.9°	53.9°
H2	C2	C3	C4	60.9°	66.1°
H2	C2	C3	O3	58.8°	53.6°
H2	C2	C3	H3	178.9°	174.1°
H2	C2	O2	HO2	27.5°	59.9°
C4	C3	O3	H3	120.2°	120.3°
C3	C4	C5	O4	120.1°	120.0°
C3	C4	C5	H4	120.1°	119.9°
C3	C4	O4	H4	120.1°	120.2°
C3	C4	C5	C6	178.9°	178.7°
C3	C4	C5	O5	58.6°	61.2°
C3	C4	C5	H5	62.4°	58.8°
C4	C3	O3	HO3	2.8°	180.0°
C3	C4	O4	HO4	53.3°	60.4°
O3	C3	C4	C5	179.3°	173.6°
O3	C3	C4	O4	60.8°	66.5°
O3	C3	C4	H4	59.0°	53.7°
H3	C3	C4	C5	60.7°	66.1°
H3	C3	C4	O4	59.2°	53.8°
H3	C3	C4	H4	179.0°	174.0°
H3	C3	O3	HO3	123.0°	59.7°
C5	C4	O4	H4	120.3°	120.2°
C4	C5	C6	O5	121.4°	120.3°
C4	C5	C6	H5	117.6°	119.8°
C4	C5	O5	H5	117.8°	120.1°
C4	C5	C6	O6	69.6°	174.7°
C4	C5	C6	H61	49.9°	54.7°
C4	C5	C6	H62	170.4°	65.3°
C5	C4	O4	HO4	66.3°	180.0°
O4	C4	C5	C6	61.0°	58.7°
O4	C4	C5	O5	178.7°	178.8°
O4	C4	C5	H5	57.7°	61.1°
H4	C4	C5	C6	58.8°	61.5°
H4	C4	C5	O5	61.5°	58.6°
H4	C4	C5	H5	177.5°	178.7°
H4	C4	O4	HO4	173.4°	59.8°
C6	C5	O5	H5	118.8°	119.9°
C5	C6	O6	H61	119.5°	120.0°
C5	C6	O6	H62	120.0°	120.0°
C5	C6	H61	H62	119.7°	120.0°
C5	C6	O6	HO6	101.5°	180.0°
O5	C5	C6	O6	51.7°	65.0°
O5	C5	C6	H61	171.3°	175.0°
O5	C5	C6	H62	68.3°	55.0°
H5	C5	C6	O6	172.7°	54.9°
H5	C5	C6	H61	67.7°	65.1°
H5	C5	C6	H62	52.7°	174.9°
O6	C6	H61	H62	119.7°	120.0°
H61	C6	O6	HO6	18.0°	60.0°
H62	C6	O6	HO6	138.5°	60.0°

Definition date:	2006-07-12
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB