4AB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.33Å	Aromatic
N1	C8A	sing	1.33Å	1.33Å	Aromatic
C2	N2	sing	1.39Å	1.32Å
C2	N3	sing	1.32Å	1.33Å	Aromatic
N2	H22	sing	0.97Å	1.02Å
N2	H21	sing	0.97Å	1.02Å
N3	C4	doub	1.33Å	1.33Å	Aromatic
C4	NH4	sing	1.39Å	1.31Å
C4	C4A	sing	1.40Å	1.40Å	Aromatic
NH4	HH41	sing	0.97Å	1.02Å
NH4	HH42	sing	0.97Å	1.02Å
C4A	C8A	doub	1.39Å	1.40Å	Aromatic
C4A	N5	sing	1.40Å	1.34Å
C8A	N8	sing	1.39Å	1.33Å
N5	C6	sing	1.46Å	1.46Å
N5	H5	sing	1.01Å	1.02Å
N8	C7	sing	1.47Å	1.41Å
N8	H8	sing	0.97Å	1.02Å
C6	C7	sing	1.53Å	1.45Å
C6	C9	sing	1.53Å	1.52Å
C6	H6	sing	1.09Å	1.11Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C9	O9	sing	1.43Å	1.44Å
C9	C10	sing	1.53Å	1.54Å
C9	H9	sing	1.09Å	1.12Å
O9	H9O1	sing	0.97Å	0.95Å
C10	C11	sing	1.53Å	1.53Å
C10	O10	sing	1.43Å	1.43Å
C10	H10	sing	1.09Å	1.11Å
C11	H113	sing	1.09Å	1.11Å
C11	H112	sing	1.09Å	1.12Å
C11	H111	sing	1.09Å	1.11Å
O10	H1O1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	120.8°	120.7°
N1	C2	N2	118.7°	119.2°
N1	C2	N3	121.9°	121.6°
N1	C8A	C4A	119.4°	119.7°
N1	C8A	N8	120.3°	119.8°
N2	C2	N3	119.4°	119.2°
C2	N2	H22	118.7°	120.0°
C2	N2	H21	108.9°	120.0°
C2	N3	C4	119.9°	121.0°
H22	N2	H21	108.9°	120.0°
N3	C4	NH4	119.2°	120.5°
N3	C4	C4A	120.7°	119.1°
NH4	C4	C4A	120.1°	120.4°
C4	NH4	HH41	119.2°	119.9°
C4	NH4	HH42	108.8°	120.0°
C4	C4A	C8A	117.3°	117.9°
C4	C4A	N5	120.8°	119.0°
HH41	NH4	HH42	108.7°	120.0°
C8A	C4A	N5	121.9°	123.1°
C4A	C8A	N8	120.4°	120.5°
C4A	N5	C6	118.4°	109.7°
C4A	N5	H5	109.0°	106.7°
C8A	N8	C7	121.1°	117.1°
C8A	N8	H8	108.1°	121.4°
C6	N5	H5	109.0°	106.8°
N5	C6	C7	115.9°	109.5°
N5	C6	C9	113.3°	109.5°
N5	C6	H6	113.1°	109.5°
C7	N8	H8	108.1°	121.5°
N8	C7	C6	115.2°	106.9°
N8	C7	H71	110.1°	110.0°
N8	C7	H72	110.1°	109.9°
C7	C6	C9	125.2°	109.5°
C7	C6	H6	88.3°	109.5°
C6	C7	H71	110.1°	110.0°
C6	C7	H72	110.1°	109.9°
C9	C6	H6	93.8°	109.4°
C6	C9	O9	110.0°	109.5°
C6	C9	C10	111.5°	109.5°
C6	C9	H9	107.8°	109.5°
H71	C7	H72	100.2°	110.0°
O9	C9	C10	109.7°	109.4°
O9	C9	H9	109.6°	109.5°
C9	O9	H9O1	110.0°	106.8°
C10	C9	H9	108.1°	109.5°
C9	C10	C11	111.5°	109.5°
C9	C10	O10	109.5°	109.4°
C9	C10	H10	108.2°	109.5°
C11	C10	O10	110.0°	109.5°
C11	C10	H10	107.7°	109.5°
C10	C11	H113	111.6°	109.5°
C10	C11	H112	111.4°	109.4°
C10	C11	H111	111.4°	109.5°
O10	C10	H10	109.8°	109.5°
C10	O10	H1O1	109.5°	106.9°
H113	C11	H112	111.4°	109.5°
H113	C11	H111	111.5°	109.5°
H112	C11	H111	98.9°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N2	N3	179.0°	180.0°
N1	C2	N2	H22	180.0°	179.9°
N1	C2	N2	H21	54.7°	0.0°
N1	C2	N3	C4	0.0°	0.2°
C2	N1	C8A	C4A	3.4°	0.3°
C2	N1	C8A	N8	177.0°	179.7°
C8A	N1	C2	N2	179.2°	180.0°
C8A	N1	C2	N3	1.9°	0.1°
N1	C8A	C4A	C4	3.2°	0.5°
N1	C8A	C4A	N8	179.5°	180.0°
N1	C8A	C4A	N5	176.7°	179.0°
N1	C8A	N8	C7	174.0°	170.8°
N1	C8A	N8	H8	60.8°	9.3°
C2	N2	H22	H21	125.3°	179.9°
N2	C2	N3	C4	179.0°	179.8°
N3	C2	N2	H22	1.0°	0.1°
N3	C2	N2	H21	126.3°	179.9°
C2	N3	C4	NH4	179.5°	180.0°
C2	N3	C4	C4A	0.1°	0.0°
N3	C4	NH4	C4A	179.6°	180.0°
N3	C4	NH4	HH41	180.0°	0.0°
N3	C4	NH4	HH42	54.7°	180.0°
N3	C4	C4A	C8A	1.4°	0.3°
N3	C4	C4A	N5	178.4°	179.2°
C4	NH4	HH41	HH42	125.4°	180.0°
NH4	C4	C4A	C8A	179.0°	179.7°
NH4	C4	C4A	N5	1.2°	0.8°
C4A	C4	NH4	HH41	0.3°	180.0°
C4A	C4	NH4	HH42	125.7°	0.0°
C4	C4A	C8A	N5	179.8°	179.5°
C4	C4A	C8A	N8	177.3°	179.5°
C4	C4A	N5	C6	173.5°	154.7°
C4	C4A	N5	H5	61.2°	39.4°
C8A	C4A	N5	C6	6.3°	25.8°
C8A	C4A	N5	H5	119.0°	141.2°
C4A	C8A	N8	C7	6.5°	9.2°
C4A	C8A	N8	H8	118.7°	170.7°
N5	C4A	C8A	N8	2.9°	1.0°
C4A	N5	C6	H5	125.3°	115.3°
C4A	N5	C6	C7	23.7°	57.0°
C4A	N5	C6	C9	178.6°	177.0°
C4A	N5	C6	H6	76.2°	63.0°
C8A	N8	C7	H8	125.2°	179.9°
C8A	N8	C7	C6	23.9°	39.2°
C8A	N8	C7	H71	101.3°	158.6°
C8A	N8	C7	H72	149.1°	80.1°
N5	C6	C7	N8	31.7°	64.1°
N5	C6	C7	C9	151.6°	120.1°
N5	C6	C7	H6	115.0°	120.0°
N5	C6	C9	H6	117.2°	120.0°
N5	C6	C7	H71	93.6°	176.6°
N5	C6	C7	H72	156.9°	55.2°
N5	C6	C9	O9	71.9°	65.2°
N5	C6	C9	C10	166.1°	174.8°
N5	C6	C9	H9	47.6°	54.8°
H5	N5	C6	C7	101.6°	172.3°
H5	N5	C6	C9	53.3°	67.7°
H5	N5	C6	H6	158.5°	52.3°
N8	C7	C6	H71	125.2°	119.3°
N8	C7	C6	H72	125.2°	119.3°
N8	C7	C6	C9	176.8°	175.9°
N8	C7	C6	H6	83.3°	55.9°
N8	C7	H71	H72	115.9°	121.2°
H8	N8	C7	C6	101.3°	140.7°
H8	N8	C7	H71	133.4°	21.3°
H8	N8	C7	H72	23.9°	100.0°
C7	C6	C9	H6	90.6°	120.0°
C6	C7	H71	H72	115.9°	121.3°
C7	C6	C9	O9	80.3°	54.8°
C7	C6	C9	C10	41.6°	65.2°
C7	C6	C9	H9	160.2°	174.8°
C9	C6	C7	H71	58.0°	56.5°
C9	C6	C7	H72	51.5°	64.8°
C6	C9	O9	C10	123.0°	120.1°
C6	C9	O9	H9	118.4°	120.0°
C6	C9	C10	H9	118.3°	120.0°
C6	C9	O9	H9O1	180.0°	60.0°
C6	C9	C10	C11	177.2°	175.2°
C6	C9	C10	O10	60.8°	55.2°
C6	C9	C10	H10	58.9°	64.8°
H6	C6	C7	H71	151.5°	63.4°
H6	C6	C7	H72	41.9°	175.2°
H6	C6	C9	O9	170.9°	174.8°
H6	C6	C9	C10	49.0°	54.8°
H6	C6	C9	H9	69.6°	65.3°
O9	C9	C10	H9	119.5°	120.0°
O9	C9	C10	C11	55.1°	64.8°
O9	C9	C10	O10	177.1°	175.2°
O9	C9	C10	H10	63.2°	55.2°
C10	C9	O9	H9O1	57.1°	60.1°
C9	C10	C11	O10	121.7°	120.0°
C9	C10	C11	H10	118.6°	120.0°
C9	C10	O10	H10	118.7°	120.0°
C9	C10	C11	H113	180.0°	180.0°
C9	C10	C11	H112	54.7°	60.0°
C9	C10	C11	H111	54.7°	60.0°
C9	C10	O10	H1O1	180.0°	60.0°
H9	C9	O9	H9O1	61.5°	180.0°
H9	C9	C10	C11	64.5°	55.1°
H9	C9	C10	O10	57.6°	64.8°
H9	C9	C10	H10	177.2°	175.2°
C11	C10	O10	H10	118.4°	120.0°
C10	C11	H113	H112	125.3°	120.0°
C10	C11	H113	H111	125.3°	120.0°
C10	C11	H112	H111	117.3°	119.9°
C11	C10	O10	H1O1	57.1°	60.0°
O10	C10	C11	H113	58.3°	60.0°
O10	C10	C11	H112	67.0°	60.0°
O10	C10	C11	H111	176.4°	180.0°
H10	C10	C11	H113	61.4°	60.0°
H10	C10	C11	H112	173.3°	180.0°
H10	C10	C11	H111	64.0°	60.0°
H10	C10	O10	H1O1	61.3°	180.0°
H113	C11	H112	H111	117.4°	120.0°

Definition date:	1999-12-16
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	1DWV