ECE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C1	doub	1.21Å	1.23Å
C2	C1	sing	1.48Å	1.54Å
C2	C3	sing	1.54Å	1.54Å
C1	O7	sing	1.37Å	1.38Å
C3	C4	sing	1.55Å	1.55Å
O7	C6	sing	1.39Å	1.48Å
C4	C5	sing	1.50Å	1.53Å
C6	C5	sing	1.53Å	1.53Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
C2	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C1	C2	119.2°	120.9°
O	C1	O7	117.4°	120.9°
C1	C2	C3	113.5°	114.9°
C2	C1	O7	123.4°	118.2°
C1	C2	H7	108.5°	108.4°
C1	C2	H8	108.4°	108.4°
C2	C3	C4	113.9°	109.2°
C3	C2	H7	108.4°	108.4°
C3	C2	H8	108.4°	108.4°
C2	C3	H9	108.4°	109.4°
C2	C3	H10	108.4°	109.5°
C1	O7	C6	108.1°	115.3°
C3	C4	C5	111.9°	112.0°
C3	C4	H1	108.8°	109.0°
C3	C4	H2	108.9°	108.9°
C4	C3	H9	108.4°	109.5°
C4	C3	H10	108.3°	109.5°
O7	C6	C5	110.6°	113.5°
O7	C6	H5	109.2°	108.7°
O7	C6	H6	109.2°	108.6°
C4	C5	C6	113.5°	106.6°
C5	C4	H1	108.9°	109.0°
C5	C4	H2	108.8°	109.0°
C4	C5	H3	108.5°	110.1°
C4	C5	H4	108.5°	110.0°
C6	C5	H3	108.4°	110.0°
C6	C5	H4	108.4°	110.1°
C5	C6	H5	109.2°	108.7°
C5	C6	H6	109.2°	108.7°
H1	C4	H2	109.5°	108.9°
H3	C5	H4	109.5°	110.0°
H5	C6	H6	109.4°	108.6°
H7	C2	H8	109.5°	108.2°
H9	C3	H10	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C1	C2	O7	179.6°	179.9°
O	C1	C2	C3	119.2°	89.4°
O	C1	O7	C6	126.2°	109.6°
O	C1	C2	H7	1.4°	149.2°
O	C1	C2	H8	120.2°	32.0°
C1	C2	C3	H7	120.6°	121.4°
C1	C2	C3	H8	120.6°	121.4°
C1	C2	C3	C4	82.5°	40.4°
C2	C1	O7	C6	53.4°	70.5°
C1	C2	H7	H8	118.2°	117.4°
C1	C2	C3	H9	38.2°	160.4°
C1	C2	C3	H10	156.9°	79.5°
C3	C2	C1	O7	60.5°	90.6°
C2	C3	C4	H9	120.7°	119.9°
C2	C3	C4	H10	120.7°	119.9°
C2	C3	C4	C5	51.8°	39.1°
C2	C3	C4	H1	172.2°	159.8°
C2	C3	C4	H2	68.5°	81.5°
C3	C2	H7	H8	118.2°	117.4°
C2	C3	H9	H10	118.0°	120.1°
C1	O7	C6	C5	85.3°	55.2°
C1	O7	C6	H5	154.6°	65.8°
C1	O7	C6	H6	34.9°	176.2°
O7	C1	C2	H7	179.0°	30.7°
O7	C1	C2	H8	60.1°	148.0°
C3	C4	C5	H1	120.4°	120.7°
C3	C4	C5	H2	120.4°	120.6°
C3	C4	C5	C6	25.4°	96.3°
C3	C4	H1	H2	118.9°	118.7°
C3	C4	C5	H3	146.0°	144.4°
C3	C4	C5	H4	95.1°	23.0°
C4	C3	C2	H7	156.9°	81.0°
C4	C3	C2	H8	38.1°	161.8°
C4	C3	H9	H10	118.0°	120.2°
O7	C6	C5	C4	96.1°	81.5°
O7	C6	C5	H5	120.2°	121.1°
O7	C6	C5	H6	120.2°	121.0°
O7	C6	C5	H3	143.3°	159.2°
O7	C6	C5	H4	24.4°	37.9°
O7	C6	H5	H6	119.5°	118.0°
C4	C5	C6	H3	120.6°	119.3°
C4	C5	C6	H4	120.6°	119.3°
C5	C4	H1	H2	118.9°	118.8°
C4	C5	H3	H4	118.2°	121.4°
C4	C5	C6	H5	143.7°	39.6°
C4	C5	C6	H6	24.0°	157.6°
C5	C4	C3	H9	68.8°	80.8°
C5	C4	C3	H10	172.5°	159.0°
C6	C5	C4	H1	94.9°	143.0°
C6	C5	C4	H2	145.8°	24.3°
C6	C5	H3	H4	118.2°	121.4°
C5	C6	H5	H6	119.5°	118.1°
H1	C4	C5	H3	25.7°	23.7°
H1	C4	C5	H4	144.5°	97.7°
H1	C4	C3	H9	51.6°	39.9°
H1	C4	C3	H10	67.1°	80.3°
H2	C4	C5	H3	93.6°	95.0°
H2	C4	C5	H4	25.2°	143.6°
H2	C4	C3	H9	170.8°	158.6°
H2	C4	C3	H10	52.1°	38.4°
H3	C5	C6	H5	23.1°	79.7°
H3	C5	C6	H6	96.6°	38.3°
H4	C5	C6	H5	95.7°	158.9°
H4	C5	C6	H6	144.6°	83.1°
H7	C2	C3	H9	82.4°	39.0°
H7	C2	C3	H10	36.3°	159.1°
H8	C2	C3	H9	158.8°	78.2°
H8	C2	C3	H10	82.6°	41.9°

Release date:	2014-10-15
Definition date:	2014-10-06
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	4RG3