HOC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	sing	1.53Å	1.53Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C7	C6	sing	1.53Å	1.52Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
OH	C2	sing	1.43Å	1.41Å
OH	HOH	sing	0.97Å	0.95Å
C1	C2	sing	1.51Å	1.58Å
C1	O1A	sing	1.34Å	1.38Å
C1	O1B	doub	1.21Å	1.23Å
C2	C3	sing	1.53Å	1.56Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.55Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.56Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.56Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O1A	H1A	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	H81	109.4°	109.5°
C7	C8	H82	109.5°	109.5°
C7	C8	H83	109.5°	109.4°
C8	C7	C6	112.1°	109.5°
C8	C7	H71	108.0°	109.5°
C8	C7	H72	108.6°	109.4°
H81	C8	H82	109.5°	109.5°
H81	C8	H83	109.5°	109.5°
H82	C8	H83	109.5°	109.4°
C6	C7	H71	108.0°	109.5°
C6	C7	H72	108.6°	109.4°
C7	C6	C5	116.3°	109.5°
C7	C6	H61	105.7°	109.5°
C7	C6	H62	107.3°	109.5°
H71	C7	H72	111.6°	109.5°
C2	OH	HOH	109.5°	106.8°
OH	C2	C1	107.7°	109.5°
OH	C2	C3	105.6°	109.4°
OH	C2	H2	116.1°	109.5°
C2	C1	O1A	113.8°	119.9°
C2	C1	O1B	126.1°	120.0°
C1	C2	C3	117.2°	109.5°
C1	C2	H2	104.3°	109.5°
O1A	C1	O1B	120.1°	120.1°
C1	O1A	H1A	109.5°	120.0°
C3	C2	H2	106.4°	109.5°
C2	C3	C4	118.5°	109.5°
C2	C3	H31	104.5°	109.4°
C2	C3	H32	106.6°	109.5°
C4	C3	H31	104.5°	109.5°
C4	C3	H32	106.6°	109.5°
C3	C4	C5	115.2°	109.5°
C3	C4	H41	106.3°	109.5°
C3	C4	H42	107.6°	109.4°
H31	C3	H32	116.8°	109.5°
C5	C4	H41	106.3°	109.5°
C5	C4	H42	107.6°	109.5°
C4	C5	C6	115.6°	109.5°
C4	C5	H51	106.1°	109.5°
C4	C5	H52	107.5°	109.4°
H41	C4	H42	114.0°	109.5°
C6	C5	H51	106.0°	109.4°
C6	C5	H52	107.5°	109.5°
C5	C6	H61	105.7°	109.5°
C5	C6	H62	107.3°	109.5°
H51	C5	H52	114.4°	109.5°
H61	C6	H62	114.9°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	H81	H82	120.0°	120.0°
C7	C8	H81	H83	120.0°	120.0°
C7	C8	H82	H83	120.0°	119.9°
C8	C7	C6	H71	118.9°	120.0°
C8	C7	C6	H72	120.0°	119.9°
C8	C7	H71	H72	119.3°	120.0°
C8	C7	C6	C5	179.9°	180.0°
C8	C7	C6	H61	63.1°	60.0°
C8	C7	C6	H62	60.0°	60.0°
H81	C8	H82	H83	120.0°	120.0°
H81	C8	C7	C6	20.9°	59.9°
H81	C8	C7	H71	139.8°	180.0°
H81	C8	C7	H72	99.1°	60.0°
H82	C8	C7	C6	140.9°	180.0°
H82	C8	C7	H71	100.2°	60.0°
H82	C8	C7	H72	20.9°	60.1°
H83	C8	C7	C6	99.0°	60.1°
H83	C8	C7	H71	19.8°	60.0°
H83	C8	C7	H72	141.0°	180.0°
C6	C7	H71	H72	119.3°	120.0°
C7	C6	C5	C4	179.8°	180.0°
C7	C6	C5	H61	116.9°	120.1°
C7	C6	C5	H62	120.0°	120.0°
C7	C6	C5	H51	63.0°	60.0°
C7	C6	C5	H52	59.7°	60.0°
C7	C6	H61	H62	118.1°	120.0°
H71	C7	C6	C5	61.2°	60.0°
H71	C7	C6	H61	178.1°	179.9°
H71	C7	C6	H62	58.8°	60.0°
H72	C7	C6	C5	59.9°	60.0°
H72	C7	C6	H61	56.9°	60.0°
H72	C7	C6	H62	180.0°	179.9°
OH	C2	C1	C3	118.8°	119.9°
OH	C2	C1	H2	123.9°	120.0°
OH	C2	C1	O1A	16.7°	175.0°
OH	C2	C1	O1B	162.0°	5.0°
OH	C2	C3	H2	124.0°	120.0°
OH	C2	C3	C4	179.7°	65.0°
OH	C2	C3	H31	64.0°	175.0°
OH	C2	C3	H32	60.3°	55.0°
HOH	OH	C2	C1	27.4°	60.0°
HOH	OH	C2	C3	153.4°	60.0°
HOH	OH	C2	H2	89.0°	180.0°
C2	C1	O1A	O1B	178.8°	180.0°
C1	C2	C3	H2	116.1°	120.1°
C1	C2	C3	C4	59.8°	175.0°
C1	C2	C3	H31	55.9°	55.1°
C1	C2	C3	H32	179.8°	64.9°
C2	C1	O1A	H1A	178.9°	180.0°
O1A	C1	C2	C3	102.1°	65.1°
O1A	C1	C2	H2	140.7°	55.0°
O1B	C1	C2	C3	79.2°	114.9°
O1B	C1	C2	H2	38.1°	125.0°
O1B	C1	O1A	H1A	0.0°	0.0°
C2	C3	C4	H31	115.7°	119.9°
C2	C3	C4	H32	120.0°	120.1°
C2	C3	H31	H32	117.4°	120.0°
C2	C3	C4	C5	115.5°	179.9°
C2	C3	C4	H41	127.0°	60.0°
C2	C3	C4	H42	4.5°	60.0°
H2	C2	C3	C4	56.3°	55.0°
H2	C2	C3	H31	172.0°	65.0°
H2	C2	C3	H32	63.7°	175.0°
C4	C3	H31	H32	117.4°	120.0°
C3	C4	C5	H41	117.5°	120.0°
C3	C4	C5	H42	120.0°	119.9°
C3	C4	H41	H42	118.4°	119.9°
C3	C4	C5	C6	31.5°	180.0°
C3	C4	C5	H51	85.7°	60.0°
C3	C4	C5	H52	151.5°	60.0°
H31	C3	C4	C5	0.2°	60.0°
H31	C3	C4	H41	117.2°	179.9°
H31	C3	C4	H42	120.2°	60.0°
H32	C3	C4	C5	124.5°	60.0°
H32	C3	C4	H41	7.0°	60.1°
H32	C3	C4	H42	115.5°	180.0°
C5	C4	H41	H42	118.4°	120.1°
C4	C5	C6	H51	117.2°	120.0°
C4	C5	C6	H52	120.0°	120.0°
C4	C5	H51	H52	118.3°	120.0°
C4	C5	C6	H61	63.4°	59.9°
C4	C5	C6	H62	59.7°	60.0°
H41	C4	C5	C6	148.9°	60.0°
H41	C4	C5	H51	31.7°	180.0°
H41	C4	C5	H52	91.1°	60.0°
H42	C4	C5	C6	88.5°	60.1°
H42	C4	C5	H51	154.3°	59.9°
H42	C4	C5	H52	31.5°	180.0°
C6	C5	H51	H52	118.3°	120.0°
C5	C6	H61	H62	118.1°	120.0°
H51	C5	C6	H61	53.8°	180.0°
H51	C5	C6	H62	176.9°	60.0°
H52	C5	C6	H61	176.6°	60.0°
H52	C5	C6	H62	60.3°	179.9°

Definition date:	2005-07-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2A85