C5E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.25Å
C	N	sing	1.36Å	1.41Å
C	C1	sing	1.40Å	1.39Å
N	C5	sing	1.46Å	1.47Å
N	C4	sing	1.35Å	1.41Å
C5	C6	sing	1.52Å	1.52Å
C6	C10	sing	1.52Å	1.52Å
C6	C7	sing	1.53Å	1.51Å
C10	N1	sing	1.47Å	1.45Å
N1	C9	sing	1.47Å	1.48Å
C9	C8	sing	1.54Å	1.52Å
C8	C7	sing	1.53Å	1.50Å
C8	C4	sing	1.51Å	1.47Å
C4	C3	doub	1.36Å	1.38Å
C3	C2	sing	1.40Å	1.38Å
C2	C1	doub	1.36Å	1.38Å
C1	H1	sing	1.08Å	1.08Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
N1	HA	sing	1.01Å	1.00Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	118.3°	119.6°
O	C	C1	119.1°	119.6°
N	C	C1	122.5°	120.8°
C	N	C5	111.0°	116.9°
C	N	C4	114.9°	119.8°
C	C1	C2	120.0°	119.1°
C	C1	H1	120.0°	120.4°
C5	N	C4	110.8°	123.2°
N	C5	C6	111.4°	112.4°
N	C5	H51C	109.0°	108.9°
N	C5	H52C	109.0°	108.9°
N	C4	C8	119.0°	122.0°
N	C4	C3	122.5°	120.6°
C5	C6	C10	110.7°	111.9°
C5	C6	C7	107.6°	109.4°
C6	C5	H51C	109.0°	108.9°
C6	C5	H52C	109.0°	108.9°
C5	C6	H6	108.3°	108.4°
C10	C6	C7	113.2°	110.8°
C6	C10	N1	114.6°	111.1°
C10	C6	H6	108.4°	108.4°
C6	C10	H101	108.2°	109.2°
C6	C10	H102	108.2°	109.2°
C6	C7	C8	107.7°	107.5°
C7	C6	H6	108.4°	107.9°
C6	C7	H71C	109.9°	109.8°
C6	C7	H72C	109.9°	109.8°
C10	N1	C9	112.3°	111.2°
N1	C10	H101	108.2°	109.2°
N1	C10	H102	108.2°	109.1°
C10	N1	HA	108.8°	111.0°
N1	C9	C8	114.2°	108.0°
C9	N1	HA	108.8°	111.0°
N1	C9	H91C	108.3°	109.7°
N1	C9	H92C	108.3°	109.8°
C9	C8	C7	108.0°	108.0°
C9	C8	C4	114.1°	107.5°
C8	C9	H91C	108.3°	109.7°
C8	C9	H92C	108.3°	109.8°
C9	C8	H8	109.4°	110.6°
C7	C8	C4	105.5°	109.2°
C8	C7	H71C	109.9°	109.9°
C8	C7	H72C	109.9°	109.9°
C7	C8	H8	109.7°	110.5°
C8	C4	C3	118.5°	117.3°
C4	C8	H8	110.1°	111.0°
C4	C3	C2	120.2°	120.5°
C4	C3	H3	119.9°	119.8°
C3	C2	C1	119.7°	118.9°
C2	C3	H3	119.9°	119.7°
C3	C2	H2	120.2°	120.6°
C2	C1	H1	120.0°	120.5°
C1	C2	H2	120.1°	120.5°
H51C	C5	H52C	109.4°	108.8°
H101	C10	H102	109.5°	109.1°
H71C	C7	H72C	109.5°	109.9°
H91C	C9	H92C	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	C1	176.5°	179.7°
O	C	N	C5	52.4°	7.5°
O	C	N	C4	179.0°	174.2°
O	C	C1	C2	179.2°	177.8°
O	C	C1	H1	0.8°	1.9°
C	N	C5	C4	128.9°	178.3°
C	N	C5	C6	178.5°	162.5°
C	N	C4	C8	177.8°	171.8°
C	N	C4	C3	4.0°	6.6°
N	C	C1	C2	2.8°	2.5°
N	C	C1	H1	177.2°	177.8°
C	N	C5	H51C	61.2°	41.8°
C	N	C5	H52C	58.1°	76.7°
C1	C	N	C5	131.1°	172.2°
C1	C	N	C4	4.5°	6.1°
C	C1	C2	C3	0.3°	0.6°
C	C1	C2	H1	180.0°	179.7°
C	C1	C2	H2	179.7°	179.1°
N	C5	C6	H51C	120.3°	120.7°
N	C5	C6	H52C	120.3°	120.8°
N	C5	C6	C10	65.5°	75.9°
N	C5	C6	C7	58.8°	47.3°
C5	N	C4	C8	51.0°	9.9°
C5	N	C4	C3	130.8°	171.7°
N	C5	H51C	H52C	119.1°	118.6°
N	C5	C6	H6	175.9°	164.7°
C4	N	C5	C6	49.5°	19.2°
N	C4	C8	C9	61.6°	88.6°
N	C4	C8	C7	56.9°	28.3°
N	C4	C8	C3	178.3°	178.4°
N	C4	C3	C2	1.9°	3.4°
C4	N	C5	H51C	169.8°	139.9°
C4	N	C5	H52C	70.8°	101.6°
N	C4	C8	H8	175.1°	150.3°
N	C4	C3	H3	178.1°	176.6°
C5	C6	C10	C7	121.0°	122.4°
C5	C6	C10	H6	118.6°	119.4°
C5	C6	C7	H6	117.0°	117.8°
C5	C6	C10	N1	72.0°	67.1°
C5	C6	C7	C8	65.5°	66.8°
C6	C5	H51C	H52C	119.1°	118.6°
C5	C6	C10	H101	48.8°	53.4°
C5	C6	C10	H102	167.3°	172.6°
C5	C6	C7	H71C	174.8°	173.6°
C5	C6	C7	H72C	54.2°	52.7°
C10	C6	C7	H6	120.3°	118.4°
C6	C10	N1	H101	120.7°	120.4°
C6	C10	N1	H102	120.7°	120.4°
C6	C10	N1	C9	43.5°	58.4°
C10	C6	C7	C8	57.2°	57.0°
C10	C6	C5	H51C	54.8°	44.8°
C10	C6	C5	H52C	174.2°	163.4°
C6	C10	H101	H102	117.7°	119.2°
C10	C6	C7	H71C	62.5°	62.6°
C10	C6	C7	H72C	176.9°	176.5°
C6	C10	N1	HA	76.9°	65.7°
C7	C6	C10	N1	49.0°	55.3°
C6	C7	C8	C9	60.9°	61.4°
C6	C7	C8	H71C	119.7°	119.5°
C6	C7	C8	H72C	119.7°	119.5°
C6	C7	C8	C4	61.5°	55.2°
C7	C6	C5	H51C	179.1°	168.0°
C7	C6	C5	H52C	61.5°	73.5°
C7	C6	C10	H101	169.7°	175.8°
C7	C6	C10	H102	71.7°	65.0°
C6	C7	H71C	H72C	120.8°	120.9°
C6	C7	C8	H8	180.0°	177.5°
C10	N1	C9	HA	120.4°	124.1°
C10	N1	C9	C8	50.1°	62.9°
N1	C10	C6	H6	169.4°	173.5°
N1	C10	H101	H102	117.7°	119.2°
C10	N1	C9	H91C	170.8°	177.5°
C10	N1	C9	H92C	70.6°	56.9°
N1	C9	C8	H91C	120.7°	119.6°
N1	C9	C8	H92C	120.7°	119.7°
N1	C9	C8	C7	59.6°	64.6°
N1	C9	C8	C4	57.3°	53.1°
C9	N1	C10	H101	164.3°	178.8°
C9	N1	C10	H102	77.2°	62.0°
N1	C9	H91C	H92C	117.8°	120.7°
N1	C9	C8	H8	178.9°	174.4°
C9	C8	C7	C4	122.4°	116.6°
C9	C8	C7	H8	119.1°	121.0°
C9	C8	C4	H8	123.4°	121.1°
C9	C8	C4	C3	116.7°	89.8°
C9	C8	C7	H71C	58.9°	58.1°
C9	C8	C7	H72C	179.4°	179.1°
C8	C9	N1	HA	70.4°	61.2°
C8	C9	H91C	H92C	117.8°	120.8°
C7	C8	C4	H8	118.2°	122.0°
C7	C8	C4	C3	124.9°	153.3°
C8	C7	C6	H6	177.5°	175.4°
C8	C7	H71C	H72C	120.8°	121.0°
C7	C8	C9	H91C	179.7°	175.8°
C7	C8	C9	H92C	61.1°	55.1°
C8	C4	C3	C2	179.9°	175.0°
C4	C8	C7	H71C	178.7°	174.7°
C4	C8	C7	H72C	58.2°	64.3°
C4	C8	C9	H91C	63.4°	66.5°
C4	C8	C9	H92C	178.0°	172.8°
C8	C4	C3	H3	0.1°	5.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C1	0.1°	0.2°
C3	C4	C8	H8	6.7°	31.3°
C4	C3	C2	H2	179.9°	179.5°
C3	C2	C1	H2	180.0°	179.6°
C3	C2	C1	H1	179.7°	179.1°
C1	C2	C3	H3	179.9°	179.8°
H1	C1	C2	H2	0.3°	1.2°
H51C	C5	C6	H6	63.8°	74.6°
H52C	C5	C6	H6	55.5°	43.9°
H6	C6	C10	H101	69.9°	66.1°
H6	C6	C10	H102	48.6°	53.1°
H6	C6	C7	H71C	57.8°	55.9°
H6	C6	C7	H72C	62.7°	65.1°
H101	C10	N1	HA	43.8°	54.7°
H102	C10	N1	HA	162.4°	173.9°
H71C	C7	C8	H8	60.2°	63.0°
H72C	C7	C8	H8	60.3°	58.0°
HA	N1	C9	H91C	50.3°	58.4°
HA	N1	C9	H92C	168.9°	179.1°
H91C	C9	C8	H8	60.4°	54.9°
H92C	C9	C8	H8	58.2°	65.9°
H3	C3	C2	H2	0.1°	0.5°

Definition date:	2012-01-23
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	4AFO