3CU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O7	C7	sing	1.43Å	1.44Å
C7	C7A	sing	1.54Å	1.53Å
C7	C6	sing	1.55Å	1.55Å
C7A	C1	sing	1.55Å	1.54Å
C7A	N4	sing	1.49Å	1.47Å
C1	O1	sing	1.43Å	1.43Å
C1	C2	sing	1.55Å	1.54Å
C2	O2	sing	1.43Å	1.45Å
C2	C3	sing	1.54Å	1.54Å
C3	C8	sing	1.53Å	1.54Å
C3	N4	sing	1.47Å	1.48Å
C8	O8	sing	1.43Å	1.40Å
N4	C5	sing	1.49Å	1.45Å
C5	C6	sing	1.55Å	1.55Å
C6	OXT	sing	1.43Å	1.46Å
O7	H7	sing	0.97Å	0.95Å
C7	HA	sing	1.09Å	1.10Å
C7A	H7A	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
O1	HB	sing	0.97Å	0.95Å
C2	H2	sing	1.09Å	1.10Å
O2	HC	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C8	H8C1	sing	1.09Å	1.10Å
C8	H8C2	sing	1.09Å	1.10Å
O8	H8	sing	0.97Å	0.95Å
C5	H5C1	sing	1.09Å	1.10Å
C5	H5C2	sing	1.09Å	1.10Å
OXT	HOT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O7	C7	C7A	107.5°	110.3°
O7	C7	C6	107.6°	110.3°
C7	O7	H7	109.5°	114.0°
O7	C7	HA	111.2°	110.3°
C7A	C7	C6	107.1°	105.2°
C7	C7A	C1	114.8°	109.2°
C7	C7A	N4	98.6°	107.4°
C7A	C7	HA	111.6°	110.3°
C7	C7A	H7A	109.7°	111.5°
C7	C6	C5	101.4°	102.9°
C7	C6	OXT	99.4°	110.7°
C6	C7	HA	111.6°	110.3°
C7	C6	H6	124.2°	110.7°
C1	C7A	N4	96.8°	104.8°
C7A	C1	O1	112.9°	111.0°
C7A	C1	C2	104.7°	101.7°
C1	C7A	H7A	111.2°	111.5°
C7A	C1	H1	111.1°	110.9°
C7A	N4	C3	118.5°	108.3°
C7A	N4	C5	113.4°	105.9°
N4	C7A	H7A	125.1°	112.1°
O1	C1	C2	111.6°	111.0°
O1	C1	H1	104.2°	110.8°
C1	O1	HB	109.5°	114.0°
C1	C2	O2	113.2°	110.7°
C1	C2	C3	102.3°	103.1°
C2	C1	H1	112.5°	111.0°
C1	C2	H2	111.1°	110.7°
O2	C2	C3	107.3°	110.7°
O2	C2	H2	106.5°	110.6°
C2	O2	HC	109.5°	114.0°
C2	C3	C8	116.0°	109.9°
C2	C3	N4	98.4°	107.4°
C3	C2	H2	116.6°	110.9°
C2	C3	H3	116.8°	109.8°
C8	C3	N4	119.4°	109.9°
C3	C8	O8	111.2°	109.5°
C8	C3	H3	94.4°	109.9°
C3	C8	H8C1	108.9°	109.5°
C3	C8	H8C2	108.5°	109.4°
C3	N4	C5	124.8°	109.5°
N4	C3	H3	113.2°	110.0°
O8	C8	H8C1	108.9°	109.5°
O8	C8	H8C2	108.5°	109.4°
C8	O8	H8	109.5°	114.0°
N4	C5	C6	94.6°	103.7°
N4	C5	H5C1	114.7°	110.6°
N4	C5	H5C2	117.7°	110.6°
C5	C6	OXT	119.6°	110.8°
C5	C6	H6	105.7°	110.7°
C6	C5	H5C1	114.8°	110.6°
C6	C5	H5C2	117.7°	110.6°
OXT	C6	H6	107.5°	110.8°
C6	OXT	HOT	109.5°	114.0°
H8C1	C8	H8C2	110.8°	109.5°
H5C1	C5	H5C2	98.6°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O7	C7	C7A	C6	115.4°	119.0°
O7	C7	C7A	HA	122.2°	122.1°
O7	C7	C6	HA	122.2°	122.1°
O7	C7	C7A	C1	146.8°	127.0°
O7	C7	C7A	N4	111.6°	119.9°
O7	C7	C6	C5	83.5°	142.0°
O7	C7	C6	OXT	153.5°	99.6°
O7	C7	C7A	H7A	20.6°	3.3°
O7	C7	C6	H6	34.7°	23.7°
C7A	C7	C6	HA	122.5°	118.9°
C7	C7A	C1	N4	102.8°	114.8°
C7	C7A	C1	H7A	125.4°	123.7°
C7	C7A	N4	H7A	121.6°	122.8°
C7	C7A	C1	O1	100.1°	90.0°
C7	C7A	C1	C2	138.2°	151.9°
C7	C7A	N4	C3	131.0°	140.2°
C7	C7A	N4	C5	29.5°	22.8°
C7A	C7	C6	C5	31.8°	23.0°
C7A	C7	C6	OXT	91.2°	141.5°
C7A	C7	O7	H7	118.8°	180.0°
C7A	C7	C6	H6	150.0°	95.3°
C7	C7A	C1	H1	16.5°	33.7°
C6	C7	C7A	C1	97.8°	114.0°
C6	C7	C7A	N4	3.8°	0.9°
C7	C6	C5	N4	45.0°	37.2°
C7	C6	C5	OXT	107.9°	118.4°
C7	C6	C5	H6	130.8°	118.3°
C7	C6	OXT	H6	130.6°	123.2°
C6	C7	O7	H7	126.2°	64.2°
C6	C7	C7A	H7A	136.0°	122.3°
C7	C6	C5	H5C1	165.0°	81.4°
C7	C6	C5	H5C2	79.6°	155.7°
C7	C6	OXT	HOT	121.3°	180.0°
C1	C7A	N4	H7A	122.0°	121.1°
C7A	C1	O1	C2	117.6°	112.4°
C7A	C1	O1	H1	120.7°	123.8°
C7A	C1	C2	H1	120.8°	118.1°
C7A	C1	C2	O2	160.7°	154.1°
C7A	C1	C2	C3	45.6°	35.7°
C1	C7A	N4	C3	14.5°	24.1°
C1	C7A	N4	C5	145.9°	93.2°
C1	C7A	C7	HA	24.5°	4.9°
C7A	C1	O1	HB	43.4°	180.0°
C7A	C1	C2	H2	79.6°	82.9°
N4	C7A	C1	O1	157.1°	155.2°
N4	C7A	C1	C2	35.4°	37.1°
C7A	N4	C3	C2	12.1°	1.0°
C7A	N4	C3	C8	138.3°	118.5°
C7A	N4	C3	C5	158.1°	115.0°
C7A	N4	C5	C6	48.7°	37.5°
N4	C7A	C7	HA	126.2°	118.0°
N4	C7A	C1	H1	86.3°	81.1°
C7A	N4	C3	H3	111.9°	120.4°
C7A	N4	C5	H5C1	168.7°	81.1°
C7A	N4	C5	H5C2	76.0°	156.0°
O1	C1	C2	H1	116.7°	123.8°
O1	C1	C2	O2	76.8°	87.7°
O1	C1	C2	C3	168.1°	153.8°
O1	C1	C7A	H7A	25.2°	33.7°
O1	C1	C2	H2	42.9°	35.3°
C1	C2	O2	C3	112.1°	113.6°
C1	C2	O2	H2	122.4°	123.1°
C1	C2	C3	H2	121.5°	118.5°
C1	C2	C3	C8	162.0°	141.7°
C1	C2	C3	N4	33.4°	22.3°
C2	C1	C7A	H7A	96.4°	84.4°
C2	C1	O1	HB	161.1°	67.7°
C1	C2	O2	HC	168.5°	61.4°
C1	C2	C3	H3	88.0°	97.3°
O2	C2	C3	H2	119.2°	123.1°
O2	C2	C3	C8	78.7°	99.9°
O2	C2	C3	N4	152.7°	140.7°
O2	C2	C1	H1	39.9°	36.0°
O2	C2	C3	H3	31.4°	21.1°
C2	C3	C8	N4	117.5°	117.9°
C2	C3	C8	H3	122.8°	120.9°
C2	C3	N4	H3	124.0°	119.5°
C2	C3	C8	O8	53.6°	53.5°
C2	C3	N4	C5	170.1°	114.1°
C3	C2	C1	H1	75.2°	82.4°
C3	C2	O2	HC	56.4°	175.1°
C2	C3	C8	H8C1	173.6°	173.6°
C2	C3	C8	H8C2	65.7°	66.4°
C8	C3	N4	H3	109.8°	121.1°
C3	C8	O8	H8C1	120.0°	120.1°
C3	C8	O8	H8C2	119.3°	119.9°
C8	C3	N4	C5	63.6°	126.5°
C8	C3	C2	H2	40.5°	23.3°
C3	C8	H8C1	H8C2	119.3°	120.0°
C3	C8	O8	H8	45.7°	179.9°
N4	C3	C8	O8	63.8°	64.4°
C3	N4	C5	C6	110.4°	154.1°
C3	N4	C7A	H7A	107.4°	97.0°
N4	C3	C2	H2	88.1°	96.2°
N4	C3	C8	H8C1	56.1°	55.7°
N4	C3	C8	H8C2	176.9°	175.7°
C3	N4	C5	H5C1	9.6°	35.5°
C3	N4	C5	H5C2	125.0°	87.4°
O8	C8	C3	H3	176.4°	174.4°
O8	C8	H8C1	H8C2	119.3°	120.0°
N4	C5	C6	H5C1	120.0°	118.5°
N4	C5	C6	H5C2	124.6°	118.6°
N4	C5	C6	OXT	62.9°	155.5°
C5	N4	C7A	H7A	92.1°	145.6°
N4	C5	C6	H6	175.8°	81.1°
C5	N4	C3	H3	46.1°	5.4°
N4	C5	H5C1	H5C2	126.0°	122.9°
C5	C6	OXT	H6	120.5°	123.3°
C5	C6	C7	HA	154.3°	95.9°
C6	C5	H5C1	H5C2	126.0°	122.9°
C5	C6	OXT	HOT	12.4°	66.5°
OXT	C6	C7	HA	31.3°	22.5°
OXT	C6	C5	H5C1	57.1°	37.0°
OXT	C6	C5	H5C2	172.5°	85.9°
H7	O7	C7	HA	3.7°	57.9°
HA	C7	C7A	H7A	101.6°	118.8°
HA	C7	C6	H6	87.5°	145.8°
H7A	C7A	C1	H1	141.9°	157.4°
H6	C6	C5	H5C1	64.2°	160.3°
H6	C6	C5	H5C2	51.2°	37.4°
H6	C6	OXT	HOT	108.1°	56.8°
H1	C1	O1	HB	77.3°	56.2°
H1	C1	C2	H2	159.6°	159.0°
H2	C2	O2	HC	69.2°	61.7°
H2	C2	C3	H3	150.6°	144.3°
H3	C3	C8	H8C1	63.7°	65.5°
H3	C3	C8	H8C2	57.1°	54.5°
H8C1	C8	O8	H8	74.3°	59.9°
H8C2	C8	O8	H8	165.0°	60.1°

Definition date:	2008-03-28
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	2JJB