H4B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.35Å	Aromatic
N1	C8A	sing	1.34Å	1.37Å	Aromatic
C2	N2	sing	1.37Å	1.32Å
C2	N3	sing	1.36Å	1.35Å	Aromatic
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
N3	C4	sing	1.35Å	1.41Å	Aromatic
N3	HN3	sing	0.97Å	1.02Å
C4	O4	doub	1.22Å	1.22Å
C4	C4A	sing	1.40Å	1.40Å	Aromatic
C4A	C8A	doub	1.39Å	1.37Å	Aromatic
C4A	N5	sing	1.41Å	1.45Å
C8A	N8	sing	1.39Å	1.33Å
N5	C6	sing	1.47Å	1.50Å
N5	HN5	sing	0.97Å	1.02Å
N8	C7	sing	1.47Å	1.46Å
N8	HN8	sing	0.97Å	1.02Å
C6	C7	sing	1.54Å	1.52Å
C6	C9	sing	1.53Å	1.54Å
C6	H6	sing	1.09Å	1.11Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
C9	O9	sing	1.43Å	1.42Å
C9	C10	sing	1.53Å	1.52Å
C9	H9	sing	1.09Å	1.12Å
O9	HO9	sing	0.97Å	0.95Å
C10	C11	sing	1.53Å	1.48Å
C10	O10	sing	1.43Å	1.43Å
C10	H10	sing	1.09Å	1.11Å
C11	H111	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.11Å
C11	H113	sing	1.09Å	1.12Å
O10	HO0	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	122.3°	121.0°
N1	C2	N2	120.5°	119.2°
N1	C2	N3	119.8°	121.6°
N1	C8A	C4A	117.4°	119.6°
N1	C8A	N8	118.6°	120.5°
N2	C2	N3	119.7°	119.2°
C2	N2	HN21	120.5°	120.0°
C2	N2	HN22	108.2°	120.0°
C2	N3	C4	122.2°	120.2°
C2	N3	HN3	116.5°	119.9°
HN21	N2	HN22	108.3°	120.0°
C4	N3	HN3	121.3°	119.9°
N3	C4	O4	119.3°	120.7°
N3	C4	C4A	115.1°	118.5°
O4	C4	C4A	125.6°	120.8°
C4	C4A	C8A	123.0°	119.1°
C4	C4A	N5	116.4°	120.7°
C8A	C4A	N5	120.5°	120.2°
C4A	C8A	N8	123.6°	119.9°
C4A	N5	C6	112.6°	118.4°
C4A	N5	HN5	111.1°	120.8°
C8A	N8	C7	120.2°	119.0°
C8A	N8	HN8	108.4°	120.5°
C6	N5	HN5	111.0°	120.8°
N5	C6	C7	111.4°	108.1°
N5	C6	C9	106.3°	109.8°
N5	C6	H6	111.6°	109.7°
C7	N8	HN8	108.3°	120.5°
N8	C7	C6	112.6°	108.4°
N8	C7	H71	111.0°	109.8°
N8	C7	H72	111.1°	109.7°
C7	C6	C9	113.0°	109.8°
C7	C6	H6	104.8°	109.8°
C6	C7	H71	111.0°	109.7°
C6	C7	H72	111.0°	109.6°
C9	C6	H6	109.9°	109.7°
C6	C9	O9	112.1°	109.5°
C6	C9	C10	111.2°	109.5°
C6	C9	H9	106.1°	109.5°
H71	C7	H72	99.3°	109.7°
O9	C9	C10	108.2°	109.4°
O9	C9	H9	109.1°	109.5°
C9	O9	HO9	112.2°	106.8°
C10	C9	H9	110.1°	109.5°
C9	C10	C11	111.6°	109.5°
C9	C10	O10	105.2°	109.4°
C9	C10	H10	112.2°	109.5°
C11	C10	O10	113.1°	109.5°
C11	C10	H10	104.2°	109.4°
C10	C11	H111	111.6°	109.5°
C10	C11	H112	111.4°	109.4°
C10	C11	H113	111.4°	109.5°
O10	C10	H10	110.7°	109.5°
C10	O10	HO0	105.1°	106.8°
H111	C11	H112	111.4°	109.5°
H111	C11	H113	111.4°	109.5°
H112	C11	H113	98.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N2	N3	177.4°	179.9°
N1	C2	N2	HN21	180.0°	0.0°
N1	C2	N2	HN22	54.7°	180.0°
N1	C2	N3	C4	0.9°	0.0°
N1	C2	N3	HN3	179.1°	179.9°
C2	N1	C8A	C4A	3.4°	0.2°
C2	N1	C8A	N8	176.1°	179.8°
C8A	N1	C2	N2	178.9°	180.0°
C8A	N1	C2	N3	1.5°	0.1°
N1	C8A	C4A	C4	4.8°	0.2°
N1	C8A	C4A	N8	172.3°	180.0°
N1	C8A	C4A	N5	177.5°	179.8°
N1	C8A	N8	C7	179.3°	162.8°
N1	C8A	N8	HN8	54.0°	17.1°
C2	N2	HN21	HN22	125.2°	179.9°
N2	C2	N3	C4	178.3°	179.9°
N2	C2	N3	HN3	1.7°	0.2°
N3	C2	N2	HN21	2.6°	179.9°
N3	C2	N2	HN22	127.9°	0.0°
C2	N3	C4	HN3	180.0°	179.9°
C2	N3	C4	O4	179.0°	180.0°
C2	N3	C4	C4A	2.1°	0.0°
N3	C4	O4	C4A	178.8°	180.0°
N3	C4	C4A	C8A	4.2°	0.1°
N3	C4	C4A	N5	178.0°	179.9°
HN3	N3	C4	O4	1.0°	0.1°
HN3	N3	C4	C4A	177.9°	179.9°
O4	C4	C4A	C8A	177.0°	179.9°
O4	C4	C4A	N5	0.8°	0.1°
C4	C4A	C8A	N5	177.7°	180.0°
C4	C4A	C8A	N8	177.1°	179.8°
C4	C4A	N5	C6	156.7°	164.1°
C4	C4A	N5	HN5	78.0°	16.0°
C8A	C4A	N5	C6	25.4°	15.9°
C8A	C4A	N5	HN5	99.9°	164.0°
C4A	C8A	N8	C7	7.0°	17.2°
C4A	C8A	N8	HN8	118.2°	162.9°
N5	C4A	C8A	N8	5.2°	0.2°
C4A	N5	C6	HN5	125.3°	179.9°
C4A	N5	C6	C7	45.7°	44.1°
C4A	N5	C6	C9	169.2°	75.6°
C4A	N5	C6	H6	71.0°	163.8°
C8A	N8	C7	HN8	125.3°	179.9°
C8A	N8	C7	C6	28.8°	45.7°
C8A	N8	C7	H71	96.4°	74.1°
C8A	N8	C7	H72	154.1°	165.3°
N5	C6	C7	N8	47.6°	56.4°
N5	C6	C7	C9	119.6°	119.7°
N5	C6	C7	H6	120.8°	119.6°
N5	C6	C9	H6	120.9°	120.7°
N5	C6	C7	H71	77.6°	63.4°
N5	C6	C7	H72	172.9°	176.1°
N5	C6	C9	O9	59.0°	179.3°
N5	C6	C9	C10	179.7°	60.7°
N5	C6	C9	H9	60.0°	59.3°
HN5	N5	C6	C7	79.6°	135.8°
HN5	N5	C6	C9	43.9°	104.5°
HN5	N5	C6	H6	163.7°	16.1°
N8	C7	C6	H71	125.2°	119.8°
N8	C7	C6	H72	125.3°	119.7°
N8	C7	C6	C9	167.2°	63.2°
N8	C7	C6	H6	73.2°	176.1°
N8	C7	H71	H72	117.0°	120.6°
HN8	N8	C7	C6	96.5°	134.4°
HN8	N8	C7	H71	138.3°	105.8°
HN8	N8	C7	H72	28.8°	14.8°
C7	C6	C9	H6	116.6°	120.7°
C6	C7	H71	H72	116.9°	120.5°
C7	C6	C9	O9	63.5°	60.7°
C7	C6	C9	C10	57.9°	179.3°
C7	C6	C9	H9	177.5°	59.3°
C9	C6	C7	H71	41.9°	177.0°
C9	C6	C7	H72	67.5°	56.5°
C6	C9	O9	C10	123.1°	120.0°
C6	C9	O9	H9	117.2°	120.0°
C6	C9	C10	H9	117.2°	120.0°
C6	C9	O9	HO9	180.0°	60.1°
C6	C9	C10	C11	166.6°	180.0°
C6	C9	C10	O10	43.6°	60.0°
C6	C9	C10	H10	76.9°	60.0°
H6	C6	C7	H71	161.5°	56.3°
H6	C6	C7	H72	52.1°	64.2°
H6	C6	C9	O9	179.9°	60.0°
H6	C6	C9	C10	58.7°	59.9°
H6	C6	C9	H9	60.9°	179.9°
O9	C9	C10	H9	119.2°	120.0°
O9	C9	C10	C11	69.8°	60.0°
O9	C9	C10	O10	167.2°	180.0°
O9	C9	C10	H10	46.7°	60.0°
C10	C9	O9	HO9	56.9°	60.0°
C9	C10	C11	O10	118.4°	120.0°
C9	C10	C11	H10	121.3°	120.1°
C9	C10	O10	H10	121.5°	120.0°
C9	C10	C11	H111	180.0°	179.9°
C9	C10	C11	H112	54.7°	60.0°
C9	C10	C11	H113	54.7°	60.0°
C9	C10	O10	HO0	180.0°	60.0°
H9	C9	O9	HO9	62.8°	179.9°
H9	C9	C10	C11	49.4°	60.0°
H9	C9	C10	O10	73.7°	60.0°
H9	C9	C10	H10	165.8°	180.0°
C11	C10	O10	H10	116.5°	120.0°
C10	C11	H111	H112	125.3°	120.0°
C10	C11	H111	H113	125.3°	120.0°
C10	C11	H112	H113	117.3°	120.0°
C11	C10	O10	HO0	57.9°	60.0°
O10	C10	C11	H111	61.6°	60.0°
O10	C10	C11	H112	63.7°	60.0°
O10	C10	C11	H113	173.1°	180.0°
H10	C10	C11	H111	58.7°	60.0°
H10	C10	C11	H112	176.0°	180.0°
H10	C10	C11	H113	66.5°	60.0°
H10	C10	O10	HO0	58.6°	180.0°
H111	C11	H112	H113	117.3°	120.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Replaces:	BH4
Derived from:	1NSE