HCA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.66Å
C1	O1	doub	1.21Å	1.17Å
C1	O2	sing	1.34Å	1.31Å
C2	C3	sing	1.53Å	1.47Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.53Å
C3	C7	sing	1.51Å	1.56Å
C3	O7	sing	1.43Å	1.52Å
C4	C5	sing	1.53Å	1.55Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.12Å
C5	C6	sing	1.51Å	1.53Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.12Å
C6	O3	doub	1.21Å	1.28Å
C6	O4	sing	1.34Å	1.24Å
C7	O5	doub	1.21Å	1.30Å
C7	O6	sing	1.34Å	1.18Å
O2	HO2	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å
O6	HO6	sing	0.97Å	0.95Å
O7	HO7	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	111.3°	120.0°
C2	C1	O2	107.3°	120.0°
C1	C2	C3	111.1°	109.4°
C1	C2	H21	111.6°	109.4°
C1	C2	H22	111.6°	109.4°
O1	C1	O2	141.5°	120.0°
C1	O2	HO2	107.3°	120.0°
C3	C2	H21	111.6°	109.5°
C3	C2	H22	111.6°	109.5°
C2	C3	C4	125.8°	109.5°
C2	C3	C7	112.8°	109.5°
C2	C3	O7	107.8°	109.5°
H21	C2	H22	98.8°	109.5°
C4	C3	C7	104.2°	109.5°
C4	C3	O7	98.3°	109.4°
C3	C4	C5	112.9°	109.5°
C3	C4	H41	110.9°	109.4°
C3	C4	H42	111.0°	109.4°
C7	C3	O7	105.4°	109.5°
C3	C7	O5	119.8°	120.0°
C3	C7	O6	119.2°	120.0°
C3	O7	HO7	107.8°	106.9°
C5	C4	H41	110.9°	109.5°
C5	C4	H42	110.9°	109.5°
C4	C5	C6	120.8°	109.6°
C4	C5	H51	108.2°	109.4°
C4	C5	H52	108.2°	109.4°
H41	C4	H42	99.3°	109.4°
C6	C5	H51	108.1°	109.4°
C6	C5	H52	108.1°	109.5°
C5	C6	O3	114.1°	119.9°
C5	C6	O4	119.0°	120.1°
H51	C5	H52	101.8°	109.5°
O3	C6	O4	126.8°	120.0°
C6	O4	HO4	119.0°	120.0°
O5	C7	O6	120.9°	119.9°
C7	O6	HO6	119.2°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O2	179.2°	179.9°
C1	C2	C3	H21	125.3°	120.0°
C1	C2	C3	H22	125.2°	119.9°
C1	C2	H21	H22	117.5°	120.0°
C1	C2	C3	C4	63.7°	180.0°
C1	C2	C3	C7	167.1°	60.0°
C1	C2	C3	O7	51.1°	60.1°
C2	C1	O2	HO2	179.9°	180.0°
O1	C1	C2	C3	138.9°	0.0°
O1	C1	C2	H21	95.8°	120.0°
O1	C1	C2	H22	13.7°	119.9°
O1	C1	O2	HO2	0.7°	0.0°
O2	C1	C2	C3	40.5°	179.9°
O2	C1	C2	H21	84.7°	60.0°
O2	C1	C2	H22	165.8°	60.0°
C3	C2	H21	H22	117.5°	120.1°
C2	C3	C4	C7	132.6°	120.0°
C2	C3	C4	O7	119.1°	119.9°
C2	C3	C7	O7	117.4°	120.0°
C2	C3	C4	C5	172.2°	180.0°
C2	C3	C4	H41	46.9°	59.9°
C2	C3	C4	H42	62.5°	60.0°
C2	C3	C7	O5	120.2°	120.0°
C2	C3	C7	O6	62.5°	60.0°
C2	C3	O7	HO7	180.0°	59.9°
H21	C2	C3	C4	171.1°	60.0°
H21	C2	C3	C7	41.8°	180.0°
H21	C2	C3	O7	74.2°	59.9°
H22	C2	C3	C4	61.6°	60.1°
H22	C2	C3	C7	67.6°	59.9°
H22	C2	C3	O7	176.3°	180.0°
C4	C3	C7	O7	102.9°	119.9°
C3	C4	C5	H41	125.3°	120.0°
C3	C4	C5	H42	125.3°	120.0°
C3	C4	H41	H42	116.8°	119.9°
C3	C4	C5	C6	161.7°	180.0°
C3	C4	C5	H51	36.4°	60.0°
C3	C4	C5	H52	73.0°	60.0°
C4	C3	C7	O5	100.1°	120.0°
C4	C3	C7	O6	77.2°	60.0°
C4	C3	O7	HO7	48.1°	60.0°
C7	C3	C4	C5	39.6°	60.0°
C7	C3	C4	H41	85.7°	179.9°
C7	C3	C4	H42	164.9°	60.0°
C3	C7	O5	O6	177.2°	180.0°
C3	C7	O6	HO6	180.0°	180.0°
C7	C3	O7	HO7	59.2°	180.0°
O7	C3	C4	C5	68.7°	60.0°
O7	C3	C4	H41	166.0°	60.1°
O7	C3	C4	H42	56.6°	180.0°
O7	C3	C7	O5	2.8°	0.0°
O7	C3	C7	O6	179.9°	179.9°
C5	C4	H41	H42	116.8°	120.0°
C4	C5	C6	H51	125.3°	120.0°
C4	C5	C6	H52	125.2°	120.0°
C4	C5	H51	H52	113.8°	119.9°
C4	C5	C6	O3	35.3°	0.0°
C4	C5	C6	O4	146.2°	180.0°
H41	C4	C5	C6	73.0°	60.0°
H41	C4	C5	H51	161.7°	180.0°
H41	C4	C5	H52	52.2°	60.1°
H42	C4	C5	C6	36.4°	60.0°
H42	C4	C5	H51	88.9°	60.0°
H42	C4	C5	H52	161.6°	180.0°
C6	C5	H51	H52	113.8°	120.0°
C5	C6	O3	O4	178.3°	180.0°
C5	C6	O4	HO4	180.0°	180.0°
H51	C5	C6	O3	89.9°	120.0°
H51	C5	C6	O4	88.5°	60.0°
H52	C5	C6	O3	160.6°	120.0°
H52	C5	C6	O4	21.0°	60.0°
O3	C6	O4	HO4	1.8°	0.1°
O5	C7	O6	HO6	2.7°	0.1°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1QH8