CA2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C7	doub	1.21Å	1.27Å
C7	O1	sing	1.34Å	1.27Å
C7	C1	sing	1.51Å	1.48Å
O1	H1	sing	0.97Å	0.95Å
C1	O3	sing	1.43Å	1.50Å
C1	C2	sing	1.53Å	1.54Å
C1	C6	sing	1.53Å	1.54Å
O3	H3	sing	0.97Å	0.95Å
C2	C3	sing	1.53Å	1.54Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.56Å
C3	C8	sing	1.53Å	1.55Å
C3	HA	sing	1.09Å	1.10Å
C4	O4	sing	1.43Å	1.48Å
C4	C5	sing	1.53Å	1.50Å
C4	H4	sing	1.09Å	1.10Å
O4	HB	sing	0.97Å	0.95Å
C5	O5	sing	1.43Å	1.47Å
C5	C6	sing	1.53Å	1.56Å
C5	H5	sing	1.09Å	1.10Å
O5	HC	sing	0.97Å	0.95Å
C6	H6C1	sing	1.09Å	1.10Å
C6	H6C2	sing	1.09Å	1.10Å
C8	C9	sing	1.53Å	1.52Å
C8	H8C1	sing	1.09Å	1.10Å
C8	H8C2	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.52Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
C10	O11	sing	1.43Å	1.43Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
O11	C12	sing	1.36Å	1.36Å
C12	C17	doub	1.39Å	1.37Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C15	C14	sing	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C7	O1	122.9°	120.0°
O2	C7	C1	117.8°	120.0°
O1	C7	C1	119.2°	120.0°
C7	O1	H1	109.5°	120.0°
C7	C1	O3	104.8°	109.5°
C7	C1	C2	104.8°	109.5°
C7	C1	C6	114.0°	109.5°
O3	C1	C2	116.7°	109.4°
O3	C1	C6	107.0°	109.5°
C1	O3	H3	109.5°	106.8°
C2	C1	C6	109.8°	109.5°
C1	C2	C3	115.0°	109.5°
C1	C2	H2C1	106.4°	109.4°
C1	C2	H2C2	107.7°	109.5°
C1	C6	C5	114.5°	109.5°
C1	C6	H6C1	106.7°	109.5°
C1	C6	H6C2	107.8°	109.5°
C3	C2	H2C1	106.4°	109.5°
C3	C2	H2C2	107.6°	109.5°
C2	C3	C4	117.4°	109.5°
C2	C3	C8	110.8°	109.5°
C2	C3	HA	102.8°	109.5°
H2C1	C2	H2C2	113.9°	109.4°
C4	C3	C8	109.7°	109.5°
C4	C3	HA	104.1°	109.4°
C3	C4	O4	111.9°	109.4°
C3	C4	C5	115.5°	109.5°
C3	C4	H4	102.3°	109.4°
C8	C3	HA	111.7°	109.5°
C3	C8	C9	112.2°	109.5°
C3	C8	H8C1	107.9°	109.5°
C3	C8	H8C2	108.5°	109.5°
O4	C4	C5	105.5°	109.5°
O4	C4	H4	112.9°	109.5°
C4	O4	HB	109.5°	106.8°
C5	C4	H4	109.0°	109.5°
C4	C5	O5	103.9°	109.5°
C4	C5	C6	107.4°	109.5°
C4	C5	H5	115.5°	109.5°
O5	C5	C6	112.9°	109.5°
O5	C5	H5	110.2°	109.5°
C5	O5	HC	109.5°	106.8°
C6	C5	H5	106.9°	109.4°
C5	C6	H6C1	106.7°	109.4°
C5	C6	H6C2	107.8°	109.5°
H6C1	C6	H6C2	113.5°	109.4°
C9	C8	H8C1	107.9°	109.4°
C9	C8	H8C2	108.5°	109.4°
C8	C9	C10	115.7°	109.5°
C8	C9	H9C1	106.0°	109.5°
C8	C9	H9C2	107.4°	109.5°
H8C1	C8	H8C2	111.7°	109.5°
C10	C9	H9C1	106.0°	109.5°
C10	C9	H9C2	107.4°	109.5°
C9	C10	O11	108.5°	109.5°
C9	C10	H101	110.0°	109.5°
C9	C10	H102	109.8°	109.5°
H9C1	C9	H9C2	114.5°	109.4°
O11	C10	H101	110.0°	109.5°
O11	C10	H102	109.8°	109.5°
C10	O11	C12	114.8°	106.8°
H101	C10	H102	108.8°	109.4°
O11	C12	C17	116.6°	120.1°
O11	C12	C13	120.9°	120.0°
C17	C12	C13	122.5°	119.9°
C12	C17	C16	119.0°	120.0°
C12	C17	H17	120.5°	120.0°
C12	C13	C14	119.1°	119.9°
C12	C13	H13	120.4°	120.1°
C16	C17	H17	120.5°	120.0°
C17	C16	C15	118.7°	120.0°
C17	C16	H16	120.6°	120.0°
C15	C16	H16	120.6°	120.0°
C16	C15	C14	122.6°	120.1°
C16	C15	H15	118.7°	120.0°
C14	C15	H15	118.7°	119.9°
C15	C14	C13	117.9°	120.1°
C15	C14	H14	121.0°	120.0°
C13	C14	H14	121.0°	120.0°
C14	C13	H13	120.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C7	O1	C1	177.1°	180.0°
O2	C7	O1	H1	0.0°	0.0°
O2	C7	C1	O3	38.8°	145.0°
O2	C7	C1	C2	84.6°	25.0°
O2	C7	C1	C6	155.4°	95.0°
O1	C7	C1	O3	138.5°	35.0°
O1	C7	C1	C2	98.1°	155.0°
O1	C7	C1	C6	21.9°	85.0°
C1	C7	O1	H1	177.1°	180.0°
C7	C1	O3	C2	115.3°	120.0°
C7	C1	O3	C6	121.4°	120.0°
C7	C1	C2	C6	122.8°	120.0°
C7	C1	O3	H3	121.5°	60.0°
C7	C1	C2	C3	164.6°	180.0°
C7	C1	C2	H2C1	78.0°	60.0°
C7	C1	C2	H2C2	44.6°	59.9°
C7	C1	C6	C5	175.5°	180.0°
C7	C1	C6	H6C1	57.7°	60.0°
C7	C1	C6	H6C2	64.5°	60.0°
O3	C1	C2	C6	121.9°	120.0°
O3	C1	C2	C3	80.1°	60.0°
O3	C1	C2	H2C1	37.4°	180.0°
O3	C1	C2	H2C2	159.9°	60.1°
O3	C1	C6	C5	69.2°	60.0°
O3	C1	C6	H6C1	173.0°	180.0°
O3	C1	C6	H6C2	50.8°	60.0°
C2	C1	O3	H3	6.2°	180.0°
C1	C2	C3	H2C1	117.5°	120.0°
C1	C2	C3	H2C2	120.0°	120.0°
C1	C2	H2C1	H2C2	118.5°	119.9°
C1	C2	C3	C4	33.3°	60.0°
C1	C2	C3	C8	160.3°	180.0°
C1	C2	C3	HA	80.2°	60.0°
C2	C1	C6	C5	58.3°	60.0°
C2	C1	C6	H6C1	59.5°	60.0°
C2	C1	C6	H6C2	178.3°	180.0°
C6	C1	O3	H3	117.1°	60.0°
C6	C1	C2	C3	41.7°	60.0°
C6	C1	C2	H2C1	159.2°	60.0°
C6	C1	C2	H2C2	78.2°	179.9°
C1	C6	C5	C4	62.3°	60.0°
C1	C6	C5	O5	176.3°	180.0°
C1	C6	C5	H6C1	117.8°	120.0°
C1	C6	C5	H6C2	120.0°	120.0°
C1	C6	C5	H5	62.3°	60.0°
C1	C6	H6C1	H6C2	118.6°	120.0°
C3	C2	H2C1	H2C2	118.4°	120.0°
C2	C3	C4	C8	127.6°	120.0°
C2	C3	C4	HA	112.8°	120.0°
C2	C3	C8	HA	114.0°	120.0°
C2	C3	C4	O4	159.2°	180.0°
C2	C3	C4	C5	38.5°	60.0°
C2	C3	C4	H4	79.7°	60.0°
C2	C3	C8	C9	71.8°	65.6°
C2	C3	C8	H8C1	47.1°	174.4°
C2	C3	C8	H8C2	168.3°	54.4°
H2C1	C2	C3	C4	150.8°	60.0°
H2C1	C2	C3	C8	82.2°	60.0°
H2C1	C2	C3	HA	37.3°	180.0°
H2C2	C2	C3	C4	86.7°	180.0°
H2C2	C2	C3	C8	40.3°	60.0°
H2C2	C2	C3	HA	159.8°	60.0°
C4	C3	C8	HA	114.9°	120.0°
C3	C4	O4	C5	126.3°	120.0°
C3	C4	O4	H4	114.7°	120.0°
C3	C4	C5	H4	114.5°	120.0°
C3	C4	O4	HB	136.0°	180.0°
C3	C4	C5	O5	169.7°	180.0°
C3	C4	C5	C6	49.8°	60.0°
C3	C4	C5	H5	69.4°	60.0°
C4	C3	C8	C9	157.1°	174.4°
C4	C3	C8	H8C1	84.1°	54.4°
C4	C3	C8	H8C2	37.1°	65.6°
C8	C3	C4	O4	73.2°	60.0°
C8	C3	C4	C5	166.1°	NaN°
C8	C3	C4	H4	47.8°	60.0°
C3	C8	C9	H8C1	118.8°	120.0°
C3	C8	C9	H8C2	120.0°	120.0°
C3	C8	H8C1	H8C2	119.2°	120.0°
C3	C8	C9	C10	153.3°	174.8°
C3	C8	C9	H9C1	89.5°	65.2°
C3	C8	C9	H9C2	33.3°	54.7°
HA	C3	C4	O4	46.4°	60.0°
HA	C3	C4	C5	74.2°	60.0°
HA	C3	C4	H4	167.5°	180.0°
HA	C3	C8	C9	42.2°	54.4°
HA	C3	C8	H8C1	161.0°	65.6°
HA	C3	C8	H8C2	77.8°	174.4°
O4	C4	C5	H4	121.5°	120.1°
O4	C4	C5	O5	66.2°	60.0°
O4	C4	C5	C6	173.9°	179.9°
O4	C4	C5	H5	54.7°	60.0°
C5	C4	O4	HB	9.7°	60.0°
C4	C5	O5	C6	116.1°	120.0°
C4	C5	O5	H5	124.4°	120.0°
C4	C5	C6	H5	124.6°	120.0°
C4	C5	O5	HC	175.4°	180.0°
C4	C5	C6	H6C1	55.5°	60.0°
C4	C5	C6	H6C2	177.7°	180.0°
H4	C4	O4	HB	109.3°	60.0°
H4	C4	C5	O5	55.3°	60.0°
H4	C4	C5	C6	64.6°	60.0°
H4	C4	C5	H5	176.2°	179.9°
O5	C5	C6	H5	121.4°	120.0°
O5	C5	C6	H6C1	58.5°	60.0°
O5	C5	C6	H6C2	63.7°	59.9°
C6	C5	O5	HC	59.4°	60.0°
C5	C6	H6C1	H6C2	118.6°	120.0°
H5	C5	O5	HC	60.2°	60.0°
H5	C5	C6	H6C1	179.9°	180.0°
H5	C5	C6	H6C2	57.7°	60.1°
C9	C8	H8C1	H8C2	119.2°	120.0°
C8	C9	C10	H9C1	117.1°	120.1°
C8	C9	C10	H9C2	120.0°	120.0°
C8	C9	H9C1	H9C2	118.2°	120.0°
C8	C9	C10	O11	77.4°	180.0°
C8	C9	C10	H101	43.0°	60.0°
C8	C9	C10	H102	162.6°	60.0°
H8C1	C8	C9	C10	34.5°	54.8°
H8C1	C8	C9	H9C1	151.7°	174.8°
H8C1	C8	C9	H9C2	85.5°	65.3°
H8C2	C8	C9	C10	86.7°	65.2°
H8C2	C8	C9	H9C1	30.5°	54.8°
H8C2	C8	C9	H9C2	153.3°	174.7°
C10	C9	H9C1	H9C2	118.3°	119.9°
C9	C10	O11	H101	120.4°	120.0°
C9	C10	O11	H102	120.0°	120.0°
C9	C10	H101	H102	120.3°	120.0°
C9	C10	O11	C12	176.1°	180.0°
H9C1	C9	C10	O11	165.5°	60.0°
H9C1	C9	C10	H101	74.2°	180.0°
H9C1	C9	C10	H102	45.5°	60.1°
H9C2	C9	C10	O11	42.6°	59.9°
H9C2	C9	C10	H101	163.0°	60.1°
H9C2	C9	C10	H102	77.4°	180.0°
O11	C10	H101	H102	120.3°	120.0°
C10	O11	C12	C17	20.5°	180.0°
C10	O11	C12	C13	161.2°	0.3°
H101	C10	O11	C12	55.8°	60.0°
H102	C10	O11	C12	63.9°	60.0°
O11	C12	C17	C13	178.3°	179.7°
O11	C12	C17	C16	178.4°	179.9°
O11	C12	C17	H17	1.6°	0.0°
O11	C12	C13	C14	179.7°	179.7°
O11	C12	C13	H13	0.3°	0.3°
C12	C17	C16	H17	180.0°	180.0°
C12	C17	C16	C15	0.8°	0.1°
C12	C17	C16	H16	179.2°	180.0°
C17	C12	C13	C14	1.4°	0.6°
C17	C12	C13	H13	178.6°	180.0°
C13	C12	C17	C16	0.1°	0.3°
C13	C12	C17	H17	179.9°	179.7°
C12	C13	C14	C15	1.8°	0.7°
C12	C13	C14	H13	180.0°	179.3°
C12	C13	C14	H14	178.2°	179.7°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	0.4°	0.0°
C17	C16	C15	H15	179.6°	180.0°
H17	C17	C16	C15	179.2°	180.0°
H17	C17	C16	H16	0.8°	0.1°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.9°	0.3°
C16	C15	C14	H14	179.1°	180.0°
H16	C16	C15	C14	179.6°	179.9°
H16	C16	C15	H15	0.4°	0.0°
C15	C14	C13	H14	180.0°	179.6°
C15	C14	C13	H13	178.2°	180.0°
H15	C15	C14	C13	179.1°	179.7°
H15	C15	C14	H14	0.9°	0.0°
H14	C14	C13	H13	1.8°	0.3°

Definition date:	2005-05-26
Last modified:	2021-03-13
Release status:	REL
Processing site:	EBI
Derived from:	2BT4