H20

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CA	CB	sing	1.53Å	1.61Å
CA	CF	sing	1.53Å	1.65Å
CA	O4	sing	1.43Å	1.45Å
CA	HA	sing	1.09Å	1.12Å
CB	CC	sing	1.53Å	1.52Å
CB	HB1	sing	1.09Å	1.11Å
CB	HB2	sing	1.09Å	1.11Å
CC	CD	sing	1.53Å	1.50Å
CC	HC1	sing	1.09Å	1.12Å
CC	HC2	sing	1.09Å	1.12Å
CD	CE	sing	1.53Å	1.53Å
CD	HD1	sing	1.09Å	1.11Å
CD	HD2	sing	1.09Å	1.12Å
CE	CF	sing	1.53Å	1.59Å
CE	HE1	sing	1.09Å	1.12Å
CE	HE2	sing	1.09Å	1.11Å
CF	HF1	sing	1.09Å	1.11Å
CF	HF2	sing	1.09Å	1.11Å
N1	C6	sing	1.34Å	1.39Å	Aromatic
N1	C2	sing	1.38Å	1.36Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C6	O2	doub	1.22Å	1.24Å
C6	C5	sing	1.40Å	1.48Å	Aromatic
C5	C4	doub	1.37Å	1.41Å	Aromatic
C5	C11	sing	1.51Å	1.54Å
C4	O4	sing	1.35Å	1.45Å
C4	C3	sing	1.47Å	1.40Å	Aromatic
C2	C3	sing	1.41Å	1.43Å	Aromatic
C2	C10	doub	1.39Å	1.40Å	Aromatic
C3	C7	doub	1.40Å	1.42Å	Aromatic
C7	C8	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	CL	sing	1.74Å	1.68Å
C9	C10	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.53Å	1.54Å
C11	C13	sing	1.53Å	1.55Å
C11	H11	sing	1.09Å	1.11Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C12	H123	sing	1.09Å	1.11Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.12Å
C13	H133	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CB	CA	CF	110.2°	109.5°
CB	CA	O4	117.7°	109.4°
CB	CA	HA	104.4°	109.5°
CA	CB	CC	113.6°	109.4°
CA	CB	HB1	110.7°	109.5°
CA	CB	HB2	110.7°	109.5°
CF	CA	O4	113.6°	109.5°
CF	CA	HA	109.5°	109.5°
CA	CF	CE	116.9°	109.5°
CA	CF	HF1	109.5°	109.5°
CA	CF	HF2	109.5°	109.5°
O4	CA	HA	100.2°	109.4°
CA	O4	C4	117.9°	106.8°
CC	CB	HB1	110.7°	109.4°
CC	CB	HB2	110.7°	109.5°
CB	CC	CD	109.5°	109.4°
CB	CC	HC1	112.2°	109.4°
CB	CC	HC2	112.2°	109.5°
HB1	CB	HB2	99.6°	109.5°
CD	CC	HC1	112.2°	109.6°
CD	CC	HC2	112.2°	109.5°
CC	CD	CE	110.5°	109.5°
CC	CD	HD1	111.8°	109.4°
CC	CD	HD2	111.8°	109.6°
HC1	CC	HC2	98.2°	109.4°
CE	CD	HD1	111.9°	109.4°
CE	CD	HD2	111.8°	109.4°
CD	CE	CF	113.6°	109.5°
CD	CE	HE1	110.7°	109.5°
CD	CE	HE2	110.7°	109.4°
HD1	CD	HD2	98.6°	109.5°
CF	CE	HE1	110.7°	109.5°
CF	CE	HE2	110.7°	109.6°
CE	CF	HF1	109.5°	109.5°
CE	CF	HF2	109.5°	109.5°
HE1	CE	HE2	99.6°	109.5°
HF1	CF	HF2	100.6°	109.4°
C6	N1	C2	121.4°	121.1°
C6	N1	HN1	120.3°	119.5°
N1	C6	O2	119.8°	119.1°
N1	C6	C5	118.9°	121.9°
C2	N1	HN1	118.3°	119.5°
N1	C2	C3	120.6°	119.6°
N1	C2	C10	118.6°	120.9°
O2	C6	C5	121.2°	119.1°
C6	C5	C4	119.1°	120.2°
C6	C5	C11	116.3°	119.9°
C4	C5	C11	123.8°	120.0°
C5	C4	O4	120.2°	120.8°
C5	C4	C3	119.3°	118.4°
C5	C11	C12	114.7°	109.5°
C5	C11	C13	115.8°	109.5°
C5	C11	H11	102.9°	109.4°
O4	C4	C3	120.5°	120.8°
C4	C3	C2	120.6°	118.9°
C4	C3	C7	121.3°	121.1°
C3	C2	C10	120.5°	119.5°
C2	C3	C7	117.8°	119.9°
C2	C10	C9	120.2°	119.9°
C2	C10	H10	119.4°	120.0°
C3	C7	C8	121.2°	119.6°
C3	C7	H7	120.0°	120.2°
C8	C7	H7	118.7°	120.2°
C7	C8	C9	120.5°	120.4°
C7	C8	CL	119.9°	119.8°
C9	C8	CL	119.6°	119.8°
C8	C9	C10	119.7°	120.6°
C8	C9	H9	119.4°	119.7°
C10	C9	H9	120.9°	119.7°
C9	C10	H10	120.4°	120.1°
C12	C11	C13	115.3°	109.5°
C12	C11	H11	103.5°	109.4°
C11	C12	H121	110.3°	109.5°
C11	C12	H122	114.7°	109.5°
C11	C12	H123	110.3°	109.5°
C13	C11	H11	102.0°	109.5°
C11	C13	H131	109.9°	109.5°
C11	C13	H132	115.8°	109.5°
C11	C13	H133	109.9°	109.5°
H121	C12	H122	110.3°	109.4°
H121	C12	H123	99.9°	109.5°
H122	C12	H123	110.3°	109.4°
H131	C13	H132	110.0°	109.5°
H131	C13	H133	100.3°	109.4°
H132	C13	H133	109.9°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CB	CA	CF	O4	134.6°	119.9°
CB	CA	CF	HA	114.3°	120.1°
CB	CA	O4	HA	112.4°	120.0°
CA	CB	CC	HB1	125.3°	120.0°
CA	CB	CC	HB2	125.3°	120.0°
CA	CB	HB1	HB2	116.6°	120.1°
CA	CB	CC	CD	63.6°	60.0°
CA	CB	CC	HC1	61.7°	60.0°
CA	CB	CC	HC2	171.2°	180.0°
CB	CA	CF	CE	28.5°	60.1°
CB	CA	CF	HF1	96.7°	179.9°
CB	CA	CF	HF2	153.8°	60.0°
CB	CA	O4	C4	103.0°	91.1°
CF	CA	O4	HA	116.6°	120.1°
CF	CA	CB	CC	42.2°	60.0°
CF	CA	CB	HB1	167.5°	59.9°
CF	CA	CB	HB2	83.1°	180.0°
CA	CF	CE	CD	35.2°	60.0°
CA	CF	CE	HF1	125.3°	120.0°
CA	CF	CE	HF2	125.2°	120.1°
CA	CF	CE	HE1	90.0°	59.9°
CA	CF	CE	HE2	160.5°	180.0°
CA	CF	HF1	HF2	115.3°	120.0°
CF	CA	O4	C4	126.0°	149.0°
O4	CA	CB	CC	174.7°	180.0°
O4	CA	CB	HB1	60.0°	60.0°
O4	CA	CB	HB2	49.4°	60.0°
O4	CA	CF	CE	163.1°	180.0°
O4	CA	CF	HF1	37.8°	60.0°
O4	CA	CF	HF2	71.7°	60.0°
CA	O4	C4	C5	104.7°	112.3°
CA	O4	C4	C3	76.2°	67.8°
HA	CA	CB	CC	75.3°	60.1°
HA	CA	CB	HB1	50.0°	180.0°
HA	CA	CB	HB2	159.4°	59.9°
HA	CA	CF	CE	85.8°	60.0°
HA	CA	CF	HF1	148.9°	60.0°
HA	CA	CF	HF2	39.4°	180.0°
HA	CA	O4	C4	9.4°	28.9°
CC	CB	HB1	HB2	116.5°	120.0°
CB	CC	CD	HC1	125.3°	120.0°
CB	CC	CD	HC2	125.3°	120.0°
CB	CC	HC1	HC2	118.1°	120.0°
CB	CC	CD	CE	68.7°	60.0°
CB	CC	CD	HD1	166.0°	179.9°
CB	CC	CD	HD2	56.5°	60.0°
HB1	CB	CC	CD	171.2°	60.0°
HB1	CB	CC	HC1	63.6°	179.9°
HB1	CB	CC	HC2	45.9°	60.0°
HB2	CB	CC	CD	61.7°	180.0°
HB2	CB	CC	HC1	173.0°	60.0°
HB2	CB	CC	HC2	63.5°	60.0°
CD	CC	HC1	HC2	118.1°	120.0°
CC	CD	CE	HD1	125.3°	119.9°
CC	CD	CE	HD2	125.3°	120.1°
CC	CD	HD1	HD2	117.7°	120.1°
CC	CD	CE	CF	54.2°	60.0°
CC	CD	CE	HE1	71.1°	59.9°
CC	CD	CE	HE2	179.4°	179.9°
HC1	CC	CD	CE	56.6°	60.0°
HC1	CC	CD	HD1	68.7°	59.9°
HC1	CC	CD	HD2	178.2°	180.0°
HC2	CC	CD	CE	166.0°	180.0°
HC2	CC	CD	HD1	40.7°	60.1°
HC2	CC	CD	HD2	68.7°	60.0°
CE	CD	HD1	HD2	117.8°	120.0°
CD	CE	CF	HE1	125.3°	120.0°
CD	CE	CF	HE2	125.2°	120.0°
CD	CE	HE1	HE2	116.5°	119.9°
CD	CE	CF	HF1	90.1°	180.0°
CD	CE	CF	HF2	160.5°	60.0°
HD1	CD	CE	CF	179.5°	179.9°
HD1	CD	CE	HE1	54.2°	60.0°
HD1	CD	CE	HE2	55.3°	60.0°
HD2	CD	CE	CF	71.1°	60.1°
HD2	CD	CE	HE1	163.7°	180.0°
HD2	CD	CE	HE2	54.2°	60.0°
CF	CE	HE1	HE2	116.6°	120.1°
CE	CF	HF1	HF2	115.3°	119.9°
HE1	CE	CF	HF1	144.7°	60.1°
HE1	CE	CF	HF2	35.2°	180.0°
HE2	CE	CF	HF1	35.2°	60.0°
HE2	CE	CF	HF2	74.3°	60.0°
C6	N1	C2	HN1	180.0°	179.7°
N1	C6	O2	C5	177.9°	179.4°
N1	C6	C5	C4	2.3°	0.6°
N1	C6	C5	C11	168.0°	179.7°
C6	N1	C2	C3	1.0°	0.3°
C6	N1	C2	C10	173.5°	179.7°
C2	N1	C6	O2	177.8°	180.0°
C2	N1	C6	C5	0.1°	0.6°
N1	C2	C3	C4	0.1°	0.1°
N1	C2	C3	C10	174.4°	180.0°
N1	C2	C3	C7	174.6°	180.0°
N1	C2	C10	C9	174.4°	179.9°
N1	C2	C10	H10	5.5°	0.0°
HN1	N1	C6	O2	2.2°	0.3°
HN1	N1	C6	C5	179.9°	179.7°
HN1	N1	C2	C3	179.0°	179.9°
HN1	N1	C2	C10	6.5°	0.0°
O2	C6	C5	C4	175.6°	180.0°
O2	C6	C5	C11	14.1°	0.3°
C6	C5	C4	C11	169.5°	179.7°
C6	C5	C4	O4	177.7°	179.8°
C6	C5	C4	C3	3.2°	0.3°
C6	C5	C11	C12	93.4°	62.3°
C6	C5	C11	C13	128.6°	57.7°
C6	C5	C11	H11	18.3°	177.8°
C5	C4	O4	C3	179.1°	179.9°
C5	C4	C3	C2	2.1°	0.1°
C5	C4	C3	C7	172.2°	180.0°
C4	C5	C11	C12	96.9°	118.0°
C4	C5	C11	C13	41.1°	122.0°
C4	C5	C11	H11	151.5°	1.9°
C11	C5	C4	O4	12.8°	0.1°
C11	C5	C4	C3	166.3°	180.0°
C5	C11	C12	C13	138.2°	120.0°
C5	C11	C12	H11	111.3°	119.9°
C5	C11	C13	H11	110.9°	120.0°
C5	C11	C12	H121	54.7°	177.5°
C5	C11	C12	H122	180.0°	62.5°
C5	C11	C12	H123	54.7°	57.5°
C5	C11	C13	H131	54.7°	60.1°
C5	C11	C13	H132	180.0°	60.0°
C5	C11	C13	H133	54.8°	180.0°
O4	C4	C3	C2	178.8°	180.0°
O4	C4	C3	C7	6.9°	0.1°
C4	C3	C2	C7	174.5°	179.9°
C4	C3	C2	C10	174.4°	179.9°
C4	C3	C7	C8	174.1°	179.9°
C4	C3	C7	H7	5.9°	0.2°
C2	C3	C7	C8	0.3°	0.0°
C2	C3	C7	H7	179.6°	179.9°
C3	C2	C10	C9	0.1°	0.0°
C3	C2	C10	H10	179.9°	179.9°
C10	C2	C3	C7	0.1°	0.0°
C2	C10	C9	C8	0.1°	0.1°
C2	C10	C9	H10	180.0°	179.9°
C2	C10	C9	H9	179.9°	180.0°
C3	C7	C8	H7	180.0°	179.9°
C3	C7	C8	C9	0.3°	0.1°
C3	C7	C8	CL	179.9°	180.0°
C7	C8	C9	CL	179.6°	179.9°
C7	C8	C9	C10	0.1°	0.1°
C7	C8	C9	H9	179.9°	180.0°
H7	C7	C8	C9	179.7°	179.9°
H7	C7	C8	CL	0.1°	0.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	H10	179.9°	180.0°
CL	C8	C9	C10	179.6°	180.0°
CL	C8	C9	H9	0.4°	0.1°
H9	C9	C10	H10	0.1°	0.1°
C12	C11	C13	H11	111.4°	120.0°
C11	C12	H121	H122	127.7°	120.1°
C11	C12	H121	H123	116.2°	120.0°
C11	C12	H122	H123	125.3°	120.0°
C12	C11	C13	H131	167.5°	60.0°
C12	C11	C13	H132	42.2°	179.9°
C12	C11	C13	H133	83.0°	60.0°
C13	C11	C12	H121	83.5°	57.4°
C13	C11	C12	H122	41.8°	177.5°
C13	C11	C12	H123	167.0°	62.6°
C11	C13	H131	H132	128.5°	120.1°
C11	C13	H131	H133	115.7°	120.0°
C11	C13	H132	H133	125.2°	119.9°
H11	C11	C12	H121	166.0°	62.6°
H11	C11	C12	H122	68.7°	57.4°
H11	C11	C12	H123	56.5°	177.4°
H11	C11	C13	H131	56.1°	179.9°
H11	C11	C13	H132	69.2°	60.0°
H11	C11	C13	H133	165.6°	59.9°
H121	C12	H122	H123	109.5°	119.9°
H131	C13	H132	H133	109.5°	119.9°

Definition date:	2004-07-22
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1TL3