H6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	N1	sing	1.47Å	1.49Å
N1	C5	sing	1.46Å	1.49Å
N1	C6	sing	1.48Å	1.48Å
C5	C6	sing	1.52Å	1.47Å
C5	C4	sing	1.51Å	1.52Å
C6	C1	sing	1.52Å	1.50Å
C4	O2	sing	1.43Å	1.43Å
C4	C3	sing	1.51Å	1.54Å
C1	C7	sing	1.51Å	1.53Å
C1	C2	sing	1.51Å	1.54Å
O4	C7	doub	1.21Å	1.20Å
C7	O5	sing	1.34Å	1.22Å
O1	C3	sing	1.43Å	1.43Å
C3	C2	sing	1.51Å	1.54Å
C2	O3	sing	1.43Å	1.44Å
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
O1	H8	sing	0.97Å	0.95Å
O2	H9	sing	0.97Å	0.95Å
O3	H10	sing	0.97Å	0.95Å
O5	H11	sing	0.97Å	0.95Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N1	C5	121.3°	111.0°
C8	N1	C6	117.0°	111.0°
N1	C8	H12	109.5°	109.4°
N1	C8	H13	109.5°	109.5°
N1	C8	H14	109.5°	109.5°
C5	N1	C6	59.4°	62.3°
N1	C5	C6	59.9°	59.3°
N1	C5	C4	118.3°	120.5°
N1	C5	H5	116.8°	115.3°
N1	C6	C5	60.8°	58.4°
N1	C6	C1	115.5°	116.2°
N1	C6	H6	117.7°	116.6°
C6	C5	C4	116.7°	120.1°
C5	C6	C1	115.9°	120.7°
C6	C5	H5	117.2°	115.9°
C5	C6	H6	117.8°	117.3°
C5	C4	O2	108.3°	108.8°
C5	C4	C3	117.1°	112.7°
C5	C4	H4	107.6°	108.8°
C4	C5	H5	116.2°	114.7°
C6	C1	C7	110.7°	108.9°
C6	C1	C2	113.1°	112.3°
C6	C1	H1	107.1°	108.9°
C1	C6	H6	117.2°	115.5°
O2	C4	C3	107.2°	108.8°
O2	C4	H4	108.9°	108.8°
C4	O2	H9	109.5°	114.0°
C4	C3	O1	108.4°	108.7°
C4	C3	C2	115.0°	112.9°
C4	C3	H3	107.5°	108.8°
C3	C4	H4	107.5°	108.9°
C7	C1	C2	111.8°	108.9°
C1	C7	O4	115.8°	120.0°
C1	C7	O5	121.0°	120.0°
C7	C1	H1	106.9°	108.9°
C1	C2	C3	113.2°	112.9°
C1	C2	O3	110.6°	108.8°
C2	C1	H1	106.7°	108.9°
C1	C2	H2	107.1°	108.7°
O4	C7	O5	123.2°	120.0°
C7	O5	H11	109.5°	117.0°
O1	C3	C2	109.5°	108.8°
O1	C3	H3	108.8°	108.8°
C3	O1	H8	109.5°	114.0°
C3	C2	O3	110.2°	108.8°
C3	C2	H2	107.1°	108.7°
C2	C3	H3	107.5°	108.8°
O3	C2	H2	108.3°	108.8°
C2	O3	H10	109.5°	114.0°
H12	C8	H13	109.5°	109.5°
H12	C8	H14	109.4°	109.5°
H13	C8	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N1	C5	C6	105.0°	103.4°
C8	N1	C5	C4	149.0°	147.5°
C8	N1	C6	C1	141.2°	145.2°
C8	N1	C5	H5	2.4°	2.9°
C8	N1	C6	H6	4.0°	3.7°
N1	C8	H12	H13	120.0°	120.0°
N1	C8	H12	H14	120.0°	120.0°
N1	C8	H13	H14	120.0°	120.0°
N1	C5	C6	C4	108.7°	109.8°
N1	C5	C6	H5	106.7°	105.4°
N1	C5	C4	H5	146.7°	144.8°
C5	N1	C6	C1	106.7°	111.4°
N1	C5	C4	O2	134.6°	171.3°
N1	C5	C4	C3	104.1°	50.5°
N1	C5	C4	H4	17.0°	70.3°
C5	N1	C6	H6	108.1°	107.1°
C5	N1	C8	H12	180.0°	4.7°
C5	N1	C8	H13	60.0°	124.8°
C5	N1	C8	H14	60.0°	115.2°
N1	C6	C1	H6	145.4°	142.0°
N1	C6	C1	C7	118.5°	153.0°
N1	C6	C1	C2	115.1°	86.3°
N1	C6	C1	H1	2.3°	34.4°
C6	N1	C8	H12	111.0°	62.6°
C6	N1	C8	H13	128.9°	57.5°
C6	N1	C8	H14	9.0°	177.5°
C6	C5	C4	H5	144.9°	145.2°
C5	C6	C1	H6	146.3°	150.9°
C6	C5	C4	O2	157.0°	101.4°
C6	C5	C4	C3	35.7°	19.4°
C5	C6	C1	C7	173.3°	139.9°
C5	C6	C1	C2	46.8°	19.1°
C5	C6	C1	H1	70.5°	101.6°
C6	C5	C4	H4	85.4°	140.3°
C4	C5	C6	C1	2.7°	6.1°
C5	C4	O2	C3	127.2°	123.2°
C5	C4	O2	H4	116.8°	118.3°
C5	C4	C3	H4	121.2°	120.8°
C5	C4	C3	O1	151.5°	73.9°
C5	C4	C3	C2	28.6°	46.9°
C5	C4	C3	H3	91.0°	167.8°
C4	C5	C6	H6	143.4°	144.3°
C5	C4	O2	H9	180.0°	176.8°
C6	C1	C7	C2	127.2°	122.7°
C6	C1	C7	H1	116.3°	118.6°
C6	C1	C2	H1	117.6°	120.6°
C6	C1	C7	O4	142.1°	2.8°
C6	C1	C7	O5	37.3°	177.3°
C6	C1	C2	C3	52.5°	46.5°
C6	C1	C2	O3	71.8°	74.4°
C6	C1	C2	H2	170.4°	167.3°
C1	C6	C5	H5	147.2°	150.9°
O2	C4	C3	H4	117.0°	118.4°
O2	C4	C3	O1	86.6°	165.3°
O2	C4	C3	C2	150.5°	73.9°
O2	C4	C3	H3	30.8°	47.0°
O2	C4	C5	H5	12.1°	43.8°
C4	C3	C2	C1	14.5°	62.9°
C4	C3	O1	C2	126.2°	123.3°
C4	C3	O1	H3	116.6°	118.3°
C4	C3	C2	H3	119.6°	120.9°
C4	C3	C2	O3	110.0°	58.0°
C4	C3	C2	H2	132.4°	176.3°
C3	C4	C5	H5	109.2°	164.6°
C4	C3	O1	H8	180.0°	176.7°
C3	C4	O2	H9	52.8°	60.0°
C7	C1	C2	H1	116.6°	118.6°
C1	C7	O4	O5	179.4°	179.9°
C7	C1	C2	C3	178.4°	167.2°
C7	C1	C2	O3	54.1°	46.3°
C7	C1	C2	H2	63.8°	72.0°
C7	C1	C6	H6	26.9°	11.0°
C1	C7	O5	H11	179.4°	180.0°
C2	C1	C7	O4	90.7°	119.9°
C2	C1	C7	O5	89.8°	60.0°
C1	C2	C3	O1	107.8°	57.8°
C1	C2	C3	O3	124.5°	120.9°
C1	C2	C3	H2	117.8°	120.8°
C1	C2	O3	H2	117.1°	118.3°
C1	C2	C3	H3	134.1°	176.2°
C2	C1	C6	H6	99.5°	131.7°
C1	C2	O3	H10	180.0°	180.0°
O4	C7	C1	H1	25.8°	121.4°
O4	C7	O5	H11	0.0°	0.0°
O5	C7	C1	H1	153.7°	58.7°
O1	C3	C2	H3	118.1°	118.4°
O1	C3	C2	O3	127.7°	178.7°
O1	C3	C2	H2	10.0°	63.0°
O1	C3	C4	H4	30.4°	46.9°
C3	C2	O3	H2	116.9°	118.3°
C3	C2	C1	H1	65.1°	74.1°
C2	C3	C4	H4	92.6°	167.7°
C2	C3	O1	H8	53.8°	60.0°
C3	C2	O3	H10	54.0°	56.6°
O3	C2	C1	H1	170.7°	164.9°
O3	C2	C3	H3	9.6°	62.9°
H1	C1	C2	H2	52.8°	46.6°
H1	C1	C6	H6	143.1°	107.6°
H2	C2	C3	H3	108.0°	55.5°
H2	C2	O3	H10	62.9°	61.7°
H3	C3	C4	H4	147.8°	71.4°
H3	C3	O1	H8	63.4°	58.4°
H4	C4	C5	H5	129.7°	74.5°
H4	C4	O2	H9	63.2°	58.5°
H5	C5	C6	H6	1.1°	0.6°
H12	C8	H13	H14	120.0°	120.0°

Release date:	2018-12-05
Definition date:	2018-11-16
Last modified:	2018-11-30
Release status:	REL
Processing site:	EBI
Derived from:	6I6X