948

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	sing	1.43Å	1.43Å
C2	C1	sing	1.52Å	1.53Å
C2	C3	sing	1.52Å	1.55Å
C1	N8	sing	1.48Å	1.50Å
C1	C7	sing	1.52Å	1.53Å
N8	C7	sing	1.46Å	1.47Å
O3	C3	sing	1.43Å	1.45Å
C3	C4	sing	1.51Å	1.53Å
C7	C5	sing	1.51Å	1.55Å
C4	C5	sing	1.51Å	1.56Å
C4	O4	sing	1.43Å	1.42Å
C5	C6	sing	1.53Å	1.55Å
O6	C6	sing	1.43Å	1.42Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
N8	H9	sing	1.01Å	1.00Å
O2	H11	sing	0.97Å	0.95Å
O3	H12	sing	0.97Å	0.95Å
O4	H13	sing	0.97Å	0.95Å
O6	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	C1	110.8°	109.0°
O2	C2	C3	113.1°	108.9°
O2	C2	H2	109.2°	108.9°
C2	O2	H11	109.5°	114.0°
C1	C2	C3	108.0°	112.3°
C2	C1	N8	115.6°	116.2°
C2	C1	C7	121.7°	120.7°
C2	C1	H1	116.0°	115.1°
C1	C2	H2	107.9°	108.9°
C2	C3	O3	110.3°	108.8°
C2	C3	C4	107.8°	112.9°
C3	C2	H2	107.6°	108.8°
C2	C3	H3	108.2°	108.7°
N8	C1	C7	58.0°	58.3°
C1	N8	C7	61.9°	62.3°
N8	C1	H1	116.6°	117.3°
C1	N8	H9	119.7°	111.1°
C1	C7	N8	60.1°	59.3°
C1	C7	C5	118.3°	120.1°
C7	C1	H1	116.1°	117.3°
C1	C7	H8	116.0°	115.9°
N8	C7	C5	118.4°	120.5°
N8	C7	H8	117.2°	115.4°
C7	N8	H9	119.7°	111.1°
O3	C3	C4	112.6°	108.8°
O3	C3	H3	109.5°	108.7°
C3	O3	H12	109.5°	114.0°
C3	C4	C5	113.9°	112.9°
C3	C4	O4	108.3°	108.8°
C4	C3	H3	108.4°	108.8°
C3	C4	H4	109.6°	108.8°
C7	C5	C4	114.3°	112.7°
C7	C5	C6	111.2°	108.9°
C7	C5	H5	104.0°	108.7°
C5	C7	H8	115.6°	114.6°
C5	C4	O4	104.6°	108.8°
C4	C5	C6	117.6°	108.8°
C5	C4	H4	109.3°	108.8°
C4	C5	H5	104.0°	108.9°
O4	C4	H4	111.2°	108.7°
C4	O4	H13	109.5°	114.0°
C5	C6	O6	113.4°	109.5°
C6	C5	H5	104.0°	108.8°
C5	C6	H6	108.5°	109.4°
C5	C6	H7	108.5°	109.4°
O6	C6	H6	108.5°	109.5°
O6	C6	H7	108.5°	109.5°
C6	O6	H14	109.5°	114.1°
H6	C6	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	C1	C3	124.4°	120.7°
O2	C2	C1	H2	119.5°	118.6°
O2	C2	C3	H2	120.8°	118.6°
O2	C2	C1	N8	134.0°	153.0°
O2	C2	C1	C7	159.2°	139.8°
O2	C2	C3	O3	51.1°	71.9°
O2	C2	C3	C4	174.4°	167.2°
O2	C2	C1	H1	7.9°	10.3°
O2	C2	C3	H3	68.6°	46.4°
C1	C2	C3	H2	116.2°	120.7°
C2	C1	N8	C7	112.8°	111.4°
C2	C1	N8	H1	141.7°	141.8°
C2	C1	C7	H1	151.3°	149.5°
C1	C2	C3	O3	174.1°	167.4°
C1	C2	C3	C4	62.6°	46.4°
C2	C1	C7	C5	5.9°	6.1°
C1	C2	C3	H3	54.4°	74.4°
C2	C1	C7	H8	150.0°	150.9°
C2	C1	N8	H9	2.8°	8.0°
C1	C2	O2	H11	180.0°	180.0°
C3	C2	C1	N8	101.5°	86.2°
C3	C2	C1	C7	34.8°	19.1°
C2	C3	O3	C4	120.5°	123.4°
C2	C3	O3	H3	118.9°	118.3°
C2	C3	C4	H3	116.8°	120.8°
C2	C3	C4	C5	65.6°	62.9°
C2	C3	C4	O4	178.6°	176.3°
C3	C2	C1	H1	116.5°	131.1°
C2	C3	C4	H4	57.1°	58.0°
C3	C2	O2	H11	58.6°	57.2°
C2	C3	O3	H12	180.0°	180.0°
N8	C1	C7	H1	106.4°	106.8°
C1	N8	C7	H9	110.0°	103.5°
N8	C1	C7	C5	108.2°	109.8°
N8	C1	C2	H2	14.5°	34.4°
N8	C1	C7	H8	107.7°	105.4°
C1	C7	C5	H8	144.2°	145.2°
C1	C7	C5	C4	4.7°	19.4°
C1	C7	C5	C6	140.7°	140.3°
C7	C1	C2	H2	81.3°	101.5°
C1	C7	C5	H5	107.9°	101.4°
N8	C7	C5	H8	146.5°	144.9°
N8	C7	C5	C4	64.6°	50.5°
N8	C7	C5	C6	71.5°	70.4°
N8	C7	C5	H5	177.2°	171.3°
O3	C3	C4	H3	121.2°	118.3°
O3	C3	C4	C5	172.5°	176.2°
O3	C3	C4	O4	56.6°	55.4°
O3	C3	C2	H2	69.7°	46.7°
O3	C3	C4	H4	64.8°	62.9°
C3	C4	C5	C7	34.8°	46.9°
C3	C4	C5	O4	118.0°	120.8°
C3	C4	C5	H4	122.9°	120.9°
C3	C4	O4	H4	120.4°	118.3°
C3	C4	C5	C6	167.9°	167.8°
C4	C3	C2	H2	53.6°	74.2°
C3	C4	C5	H5	77.9°	73.8°
C4	C3	O3	H12	59.5°	56.7°
C3	C4	O4	H13	180.0°	60.0°
C7	C5	C4	C6	133.1°	120.9°
C7	C5	C4	H5	112.7°	120.7°
C7	C5	C4	O4	152.8°	167.8°
C7	C5	C6	H5	111.3°	118.4°
C7	C5	C6	O6	90.3°	171.8°
C5	C7	C1	H1	145.4°	143.4°
C7	C5	C4	H4	88.0°	73.9°
C7	C5	C6	H6	30.3°	68.2°
C7	C5	C6	H7	149.2°	51.8°
C5	C7	N8	H9	1.9°	5.6°
C5	C4	O4	H4	117.8°	118.4°
C4	C5	C6	H5	114.2°	118.5°
C4	C5	C6	O6	44.2°	65.0°
C5	C4	C3	H3	51.2°	57.9°
C4	C5	C6	H6	164.8°	55.0°
C4	C5	C6	H7	76.4°	175.0°
C4	C5	C7	H8	148.9°	164.7°
C5	C4	O4	H13	58.3°	176.6°
O4	C4	C5	C6	74.1°	71.4°
O4	C4	C3	H3	64.6°	62.9°
O4	C4	C5	H5	40.1°	47.1°
C5	C6	O6	H6	120.6°	120.0°
C5	C6	O6	H7	120.6°	120.0°
C6	C5	C4	H4	45.0°	46.9°
C5	C6	H6	H7	118.2°	119.9°
C6	C5	C7	H8	75.1°	74.5°
C5	C6	O6	H14	180.0°	180.0°
O6	C6	C5	H5	158.4°	53.5°
O6	C6	H6	H7	118.2°	120.0°
H1	C1	C2	H2	127.4°	108.3°
H1	C1	C7	H8	1.3°	1.4°
H1	C1	N8	H9	144.5°	149.8°
H2	C2	C3	H3	170.6°	164.9°
H2	C2	O2	H11	61.3°	61.3°
H3	C3	C4	H4	174.0°	178.8°
H3	C3	O3	H12	61.1°	61.7°
H4	C4	C5	H5	159.3°	165.4°
H4	C4	O4	H13	59.6°	58.3°
H5	C5	C6	H6	81.0°	173.5°
H5	C5	C6	H7	37.8°	66.6°
H5	C5	C7	H8	36.3°	43.9°
H6	C6	O6	H14	59.4°	60.0°
H7	C6	O6	H14	59.4°	60.1°
H8	C7	N8	H9	144.1°	150.2°

Release date:	2017-08-09
Definition date:	2017-04-17
Last modified:	2017-08-04
Release status:	REL
Processing site:	EBI
Derived from:	5NPE