CRA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C9	sing	1.35Å	1.33Å
N1	H1N1	sing	0.97Å	1.02Å
N1	H2N1	sing	0.97Å	1.02Å
C2	O2	sing	1.43Å	1.39Å
C2	C1	sing	1.53Å	1.60Å
C2	C3	sing	1.53Å	1.51Å
C2	H2	sing	1.09Å	1.11Å
O2	HO2	sing	0.97Å	0.95Å
C4	C5	sing	1.53Å	1.57Å
C4	C3	sing	1.53Å	1.57Å
C4	O4	sing	1.43Å	1.41Å
C4	H4	sing	1.09Å	1.12Å
C5	C6	sing	1.53Å	1.50Å
C5	O5	sing	1.43Å	1.45Å
C5	H5	sing	1.09Å	1.12Å
C6	O6	sing	1.43Å	1.41Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C1	O5	sing	1.43Å	1.47Å
C1	N2	sing	1.46Å	1.45Å
C1	C9	sing	1.51Å	1.57Å
C3	O3	sing	1.43Å	1.41Å
C3	H3	sing	1.09Å	1.12Å
O3	HO3	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
N2	C7	sing	1.35Å	1.33Å
N2	H1N2	sing	0.97Å	1.02Å
O6	HO6	sing	0.97Å	0.95Å
C7	O7	doub	1.22Å	1.24Å
C7	O8	sing	1.35Å	1.40Å
C8	O8	sing	1.45Å	1.44Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.11Å
C8	H83	sing	1.09Å	1.11Å
C9	O9	doub	1.21Å	1.24Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	N1	H1N1	122.1°	120.0°
C9	N1	H2N1	117.7°	120.0°
N1	C9	C1	117.8°	120.0°
N1	C9	O9	122.1°	120.0°
H1N1	N1	H2N1	118.8°	120.0°
O2	C2	C1	113.1°	109.6°
O2	C2	C3	108.2°	109.5°
O2	C2	H2	108.4°	109.5°
C2	O2	HO2	113.1°	106.8°
C1	C2	C3	110.9°	109.1°
C1	C2	H2	105.5°	109.6°
C2	C1	O5	111.6°	109.8°
C2	C1	N2	107.3°	109.5°
C2	C1	C9	113.1°	109.4°
C3	C2	H2	110.7°	109.5°
C2	C3	C4	111.4°	108.7°
C2	C3	O3	108.1°	109.8°
C2	C3	H3	109.4°	109.6°
C5	C4	C3	109.0°	109.0°
C5	C4	O4	110.5°	109.6°
C5	C4	H4	109.1°	109.5°
C4	C5	C6	108.7°	109.4°
C4	C5	O5	109.8°	109.8°
C4	C5	H5	109.7°	109.4°
C3	C4	O4	109.3°	109.6°
C3	C4	H4	110.3°	109.5°
C4	C3	O3	110.1°	109.6°
C4	C3	H3	107.3°	109.6°
O4	C4	H4	108.7°	109.6°
C4	O4	HO4	110.6°	106.8°
C6	C5	O5	109.4°	109.4°
C6	C5	H5	110.1°	109.4°
C5	C6	O6	108.7°	109.5°
C5	C6	H61	112.5°	109.5°
C5	C6	H62	112.5°	109.4°
O5	C5	H5	109.1°	109.4°
C5	O5	C1	117.9°	107.6°
O6	C6	H61	112.5°	109.5°
O6	C6	H62	112.5°	109.5°
C6	O6	HO6	108.6°	106.8°
H61	C6	H62	97.9°	109.4°
O5	C1	N2	104.0°	109.4°
O5	C1	C9	109.5°	109.4°
N2	C1	C9	110.9°	109.4°
C1	N2	C7	127.3°	120.0°
C1	N2	H1N2	121.2°	120.0°
C1	C9	O9	118.8°	120.0°
O3	C3	H3	110.6°	109.6°
C3	O3	HO3	108.1°	106.8°
C7	N2	H1N2	111.6°	120.0°
N2	C7	O7	123.4°	120.0°
N2	C7	O8	114.5°	120.0°
O7	C7	O8	122.0°	120.0°
C7	O8	C8	117.2°	120.0°
O8	C8	H81	117.1°	109.4°
O8	C8	H82	109.4°	109.5°
O8	C8	H83	109.4°	109.5°
H81	C8	H82	109.5°	109.4°
H81	C8	H83	109.4°	109.5°
H82	C8	H83	100.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	N1	H1N1	H2N1	166.5°	180.0°
N1	C9	C1	C2	58.8°	178.0°
N1	C9	C1	O5	176.0°	61.7°
N1	C9	C1	N2	61.8°	58.1°
N1	C9	C1	O9	167.1°	180.0°
H1N1	N1	C9	C1	13.3°	5.1°
H1N1	N1	C9	O9	180.0°	175.0°
H2N1	N1	C9	C1	180.0°	174.9°
H2N1	N1	C9	O9	13.3°	5.0°
O2	C2	C1	C3	121.7°	119.9°
O2	C2	C1	H2	118.4°	120.2°
O2	C2	C3	H2	118.6°	120.1°
O2	C2	C3	C4	178.1°	173.7°
O2	C2	C1	O5	169.7°	178.8°
O2	C2	C1	N2	77.0°	58.7°
O2	C2	C1	C9	45.6°	61.1°
O2	C2	C3	O3	60.8°	66.4°
O2	C2	C3	H3	59.7°	54.0°
C1	C2	C3	H2	116.8°	119.9°
C1	C2	O2	HO2	180.0°	179.6°
C1	C2	C3	C4	53.5°	53.7°
C2	C1	O5	C5	50.6°	67.6°
C2	C1	O5	N2	115.4°	120.2°
C2	C1	O5	C9	126.1°	120.0°
C2	C1	N2	C9	124.0°	119.8°
C1	C2	C3	O3	174.6°	173.6°
C1	C2	C3	H3	64.9°	66.0°
C2	C1	N2	C7	153.7°	55.9°
C2	C1	N2	H1N2	26.4°	124.0°
C2	C1	C9	O9	108.2°	2.0°
C3	C2	O2	HO2	56.7°	59.9°
C2	C3	C4	C5	58.3°	53.7°
C2	C3	C4	O3	119.9°	120.0°
C2	C3	C4	H3	119.7°	119.7°
C2	C3	C4	O4	179.2°	173.6°
C2	C3	C4	H4	61.4°	66.2°
C3	C2	C1	O5	48.0°	61.3°
C3	C2	C1	N2	161.3°	178.7°
C3	C2	C1	C9	76.1°	58.8°
C2	C3	O3	H3	119.7°	120.4°
C2	C3	O3	HO3	180.0°	179.2°
H2	C2	O2	HO2	63.3°	60.2°
H2	C2	C3	C4	63.3°	66.2°
H2	C2	C1	O5	71.9°	58.6°
H2	C2	C1	N2	41.4°	61.5°
H2	C2	C1	C9	164.0°	178.7°
H2	C2	C3	O3	57.8°	53.7°
H2	C2	C3	H3	178.3°	174.1°
C5	C4	C3	O4	120.9°	119.9°
C5	C4	C3	H4	119.7°	119.8°
C5	C4	O4	H4	119.7°	120.2°
C4	C5	C6	O5	119.9°	120.3°
C4	C5	C6	H5	120.2°	119.8°
C4	C5	O5	H5	120.3°	120.1°
C4	C5	C6	O6	60.5°	179.7°
C4	C5	C6	H61	174.3°	59.6°
C4	C5	C6	H62	64.8°	60.3°
C4	C5	O5	C1	55.5°	67.6°
C5	C4	C3	O3	178.2°	173.6°
C5	C4	C3	H3	61.4°	66.0°
C5	C4	O4	HO4	180.0°	60.1°
C3	C4	O4	H4	120.4°	120.2°
C3	C4	C5	C6	176.0°	178.7°
C3	C4	C5	O5	56.4°	61.2°
C3	C4	C5	H5	63.5°	58.9°
C4	C3	O3	H3	118.4°	120.3°
C4	C3	O3	HO3	58.1°	60.0°
C3	C4	O4	HO4	60.0°	179.7°
O4	C4	C5	C6	63.9°	58.7°
O4	C4	C5	O5	176.5°	178.8°
O4	C4	C5	H5	56.6°	61.1°
O4	C4	C3	O3	60.9°	66.4°
O4	C4	C3	H3	59.5°	53.9°
H4	C4	C5	C6	55.6°	61.5°
H4	C4	C5	O5	64.1°	58.6°
H4	C4	C5	H5	176.0°	178.7°
H4	C4	C3	O3	58.5°	53.8°
H4	C4	C3	H3	178.9°	174.1°
H4	C4	O4	HO4	60.3°	60.1°
C6	C5	O5	H5	120.5°	119.9°
C5	C6	O6	H61	125.3°	120.0°
C5	C6	O6	H62	125.3°	120.0°
C5	C6	H61	H62	118.4°	119.9°
C6	C5	O5	C1	174.7°	172.4°
C5	C6	O6	HO6	180.0°	180.0°
O5	C5	C6	O6	59.4°	60.0°
O5	C5	C6	H61	65.8°	179.9°
O5	C5	C6	H62	175.3°	60.0°
C5	O5	C1	N2	166.0°	172.3°
C5	O5	C1	C9	75.4°	52.5°
H5	C5	C6	O6	179.3°	59.9°
H5	C5	C6	H61	54.0°	60.2°
H5	C5	C6	H62	55.4°	179.9°
H5	C5	O5	C1	64.8°	52.5°
O6	C6	H61	H62	118.4°	120.0°
H61	C6	O6	HO6	54.7°	60.0°
H62	C6	O6	HO6	54.7°	60.0°
O5	C1	N2	C9	117.6°	119.8°
O5	C1	N2	C7	88.0°	64.5°
O5	C1	N2	H1N2	92.0°	115.6°
O5	C1	C9	O9	16.9°	118.3°
C1	N2	C7	H1N2	180.0°	179.9°
C1	N2	C7	O7	3.2°	5.6°
C1	N2	C7	O8	178.5°	174.4°
N2	C1	C9	O9	131.1°	121.9°
C9	C1	N2	C7	29.6°	175.7°
C9	C1	N2	H1N2	150.4°	4.2°
H3	C3	O3	HO3	60.3°	60.3°
N2	C7	O7	O8	178.2°	180.0°
N2	C7	O8	C8	177.2°	180.0°
H1N2	N2	C7	O7	176.8°	174.5°
H1N2	N2	C7	O8	1.5°	5.5°
O7	C7	O8	C8	1.1°	0.0°
C7	O8	C8	H81	180.0°	180.0°
C7	O8	C8	H82	54.7°	60.1°
C7	O8	C8	H83	54.7°	60.0°
O8	C8	H81	H82	125.2°	119.9°
O8	C8	H81	H83	125.2°	120.0°
O8	C8	H82	H83	115.2°	120.1°
H81	C8	H82	H83	115.3°	120.0°

Definition date:	1999-07-08
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	1B4D