GWB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CA	CB	trip	1.17Å	1.15Å
CA	O4	sing	1.36Å	1.44Å
CB	CC	sing	1.47Å	1.68Å
CC	CD	sing	1.53Å	1.47Å
CC	CE	sing	1.53Å	1.47Å
CC	HC	sing	1.09Å	1.12Å
CD	CE	sing	1.53Å	1.51Å
CD	HD1	sing	1.09Å	1.12Å
CD	HD2	sing	1.09Å	1.12Å
CE	HE1	sing	1.09Å	1.12Å
CE	HE2	sing	1.09Å	1.12Å
N1	C6	sing	1.34Å	1.40Å	Aromatic
N1	C2	sing	1.38Å	1.38Å	Aromatic
N1	HN1	sing	0.97Å	1.02Å
C6	O2	doub	1.22Å	1.24Å
C6	C5	sing	1.40Å	1.50Å	Aromatic
C5	C4	doub	1.37Å	1.40Å	Aromatic
C5	C11	sing	1.51Å	1.55Å
C4	O4	sing	1.35Å	1.41Å
C4	C3	sing	1.47Å	1.41Å	Aromatic
C2	C3	sing	1.41Å	1.45Å	Aromatic
C2	C10	doub	1.39Å	1.42Å	Aromatic
C3	C7	doub	1.40Å	1.42Å	Aromatic
C7	C8	sing	1.38Å	1.42Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	doub	1.39Å	1.42Å	Aromatic
C8	F	sing	1.35Å	1.38Å
C9	C10	sing	1.38Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.53Å	1.53Å
C11	C13	sing	1.53Å	1.53Å
C11	H11	sing	1.09Å	1.12Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.11Å
C12	H123	sing	1.09Å	1.11Å
C13	H131	sing	1.09Å	1.12Å
C13	H132	sing	1.09Å	1.11Å
C13	H133	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CB	CA	O4	178.6°	179.9°
CA	CB	CC	179.8°	179.9°
CA	O4	C4	116.3°	106.8°
CB	CC	CD	104.0°	117.5°
CB	CC	CE	105.0°	117.5°
CB	CC	HC	106.9°	115.5°
CD	CC	CE	61.9°	60.0°
CD	CC	HC	135.8°	117.5°
CC	CD	CE	59.0°	60.0°
CC	CD	HD1	135.6°	117.5°
CC	CD	HD2	135.6°	117.5°
CE	CC	HC	135.0°	117.5°
CC	CE	CD	59.2°	60.0°
CC	CE	HE1	135.5°	117.5°
CC	CE	HE2	135.5°	117.5°
CE	CD	HD1	135.6°	117.5°
CE	CD	HD2	135.6°	117.5°
CD	CE	HE1	135.5°	117.5°
CD	CE	HE2	135.5°	117.5°
HD1	CD	HD2	69.7°	115.5°
HE1	CE	HE2	69.8°	115.6°
C6	N1	C2	122.3°	121.1°
C6	N1	HN1	119.8°	119.4°
N1	C6	O2	119.0°	119.1°
N1	C6	C5	118.3°	121.8°
C2	N1	HN1	117.8°	119.4°
N1	C2	C3	119.7°	119.6°
N1	C2	C10	119.7°	120.9°
O2	C6	C5	122.7°	119.2°
C6	C5	C4	118.6°	120.2°
C6	C5	C11	122.9°	119.9°
C4	C5	C11	118.3°	119.9°
C5	C4	O4	118.4°	120.8°
C5	C4	C3	121.0°	118.4°
C5	C11	C12	114.7°	109.5°
C5	C11	C13	113.2°	109.5°
C5	C11	H11	103.8°	109.4°
O4	C4	C3	120.6°	120.9°
C4	C3	C2	120.0°	118.9°
C4	C3	C7	121.4°	121.1°
C3	C2	C10	120.5°	119.5°
C2	C3	C7	118.5°	120.0°
C2	C10	C9	120.0°	119.9°
C2	C10	H10	120.2°	120.0°
C3	C7	C8	120.8°	119.5°
C3	C7	H7	119.9°	120.3°
C8	C7	H7	119.3°	120.2°
C7	C8	C9	120.4°	120.4°
C7	C8	F	119.4°	119.8°
C9	C8	F	120.2°	119.9°
C8	C9	C10	119.9°	120.7°
C8	C9	H9	120.3°	119.7°
C10	C9	H9	119.9°	119.6°
C9	C10	H10	119.8°	120.0°
C12	C11	C13	112.2°	109.5°
C12	C11	H11	105.1°	109.5°
C11	C12	H121	110.3°	109.5°
C11	C12	H122	114.6°	109.5°
C11	C12	H123	110.3°	109.5°
C13	C11	H11	106.9°	109.5°
C11	C13	H131	110.8°	109.4°
C11	C13	H132	113.2°	109.4°
C11	C13	H133	110.8°	109.5°
H121	C12	H122	110.3°	109.5°
H121	C12	H123	99.9°	109.4°
H122	C12	H123	110.3°	109.5°
H131	C13	H132	110.9°	109.5°
H131	C13	H133	99.5°	109.5°
H132	C13	H133	110.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CA	CB	CC	CD	50.5°	145.6°
CA	CB	CC	CE	114.6°	145.8°
CA	CB	CC	HC	97.5°	0.1°
CB	CA	O4	C4	69.4°	159.9°
O4	CA	CB	CC	117.3°	165.9°
CA	O4	C4	C5	98.5°	113.2°
CA	O4	C4	C3	79.4°	66.8°
CB	CC	CD	CE	99.7°	107.5°
CB	CC	CD	HC	133.4°	145.0°
CB	CC	CE	HC	134.0°	145.0°
CB	CC	CD	HD1	25.5°	0.0°
CB	CC	CD	HD2	135.0°	145.0°
CB	CC	CE	HE1	136.6°	145.0°
CB	CC	CE	HE2	27.2°	0.1°
CD	CC	CE	HC	128.0°	107.5°
CC	CD	CE	HD1	125.3°	107.5°
CC	CD	CE	HD2	125.3°	107.5°
CC	CD	HD1	HD2	135.3°	145.7°
CD	CC	CE	HE1	125.3°	107.5°
CD	CC	CE	HE2	125.3°	107.5°
CC	CE	HE1	HE2	135.2°	145.6°
HC	CC	CD	HD1	107.9°	145.0°
HC	CC	CD	HD2	1.6°	0.1°
HC	CC	CE	HE1	2.7°	0.0°
HC	CC	CE	HE2	106.7°	145.0°
CE	CD	HD1	HD2	135.3°	145.6°
CD	CE	HE1	HE2	135.3°	145.8°
HD1	CD	CE	HE1	109.5°	145.0°
HD1	CD	CE	HE2	0.0°	0.1°
HD2	CD	CE	HE1	0.0°	0.1°
HD2	CD	CE	HE2	109.5°	145.0°
C6	N1	C2	HN1	180.0°	179.7°
N1	C6	O2	C5	179.7°	179.4°
N1	C6	C5	C4	0.8°	0.6°
N1	C6	C5	C11	175.1°	179.7°
C6	N1	C2	C3	0.6°	0.4°
C6	N1	C2	C10	176.8°	179.7°
C2	N1	C6	O2	179.4°	180.0°
C2	N1	C6	C5	0.3°	0.6°
N1	C2	C3	C4	1.0°	0.1°
N1	C2	C3	C10	177.4°	179.9°
N1	C2	C3	C7	177.9°	180.0°
N1	C2	C10	C9	177.4°	180.0°
N1	C2	C10	H10	2.6°	0.1°
HN1	N1	C6	O2	0.6°	0.2°
HN1	N1	C6	C5	179.7°	179.7°
HN1	N1	C2	C3	179.4°	179.9°
HN1	N1	C2	C10	3.2°	0.0°
O2	C6	C5	C4	178.9°	180.0°
O2	C6	C5	C11	5.2°	0.3°
C6	C5	C4	C11	176.1°	179.7°
C6	C5	C4	O4	178.3°	179.7°
C6	C5	C4	C3	0.4°	0.3°
C6	C5	C11	C12	45.8°	60.3°
C6	C5	C11	C13	84.6°	59.7°
C6	C5	C11	H11	159.9°	179.7°
C5	C4	O4	C3	177.9°	180.0°
C5	C4	C3	C2	0.5°	0.1°
C5	C4	C3	C7	177.3°	180.0°
C4	C5	C11	C12	130.1°	120.0°
C4	C5	C11	C13	99.4°	120.1°
C4	C5	C11	H11	16.1°	0.0°
C11	C5	C4	O4	2.2°	0.0°
C11	C5	C4	C3	175.7°	180.0°
C5	C11	C12	C13	131.0°	120.0°
C5	C11	C12	H11	113.3°	119.9°
C5	C11	C13	H11	113.7°	120.0°
C5	C11	C12	H121	54.7°	180.0°
C5	C11	C12	H122	180.0°	60.0°
C5	C11	C12	H123	54.7°	60.1°
C5	C11	C13	H131	54.7°	60.0°
C5	C11	C13	H132	180.0°	60.0°
C5	C11	C13	H133	54.8°	180.0°
O4	C4	C3	C2	177.4°	179.9°
O4	C4	C3	C7	0.6°	0.0°
C4	C3	C2	C7	176.9°	179.9°
C4	C3	C2	C10	176.4°	180.0°
C4	C3	C7	C8	176.1°	180.0°
C4	C3	C7	H7	3.9°	0.0°
C2	C3	C7	C8	0.7°	0.0°
C2	C3	C7	H7	179.3°	179.9°
C3	C2	C10	C9	0.0°	0.1°
C3	C2	C10	H10	180.0°	179.9°
C10	C2	C3	C7	0.5°	0.1°
C2	C10	C9	C8	0.4°	0.1°
C2	C10	C9	H10	180.0°	179.9°
C2	C10	C9	H9	179.6°	179.9°
C3	C7	C8	H7	180.0°	179.9°
C3	C7	C8	C9	0.4°	0.0°
C3	C7	C8	F	178.9°	180.0°
C7	C8	C9	F	179.3°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H9	179.8°	180.0°
H7	C7	C8	C9	179.6°	179.9°
H7	C7	C8	F	1.1°	0.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	H10	179.6°	180.0°
F	C8	C9	C10	179.5°	180.0°
F	C8	C9	H9	0.5°	0.0°
H9	C9	C10	H10	0.4°	0.0°
C12	C11	C13	H11	114.6°	120.0°
C11	C12	H121	H122	127.7°	120.0°
C11	C12	H121	H123	116.1°	120.0°
C11	C12	H122	H123	125.3°	120.0°
C12	C11	C13	H131	77.0°	60.0°
C12	C11	C13	H132	48.3°	180.0°
C12	C11	C13	H133	173.5°	60.0°
C13	C11	C12	H121	174.3°	60.0°
C13	C11	C12	H122	49.1°	180.0°
C13	C11	C12	H123	76.2°	60.0°
C11	C13	H131	H132	126.6°	119.9°
C11	C13	H131	H133	116.7°	120.0°
C11	C13	H132	H133	125.2°	120.0°
H11	C11	C12	H121	58.6°	60.0°
H11	C11	C12	H122	66.7°	60.0°
H11	C11	C12	H123	168.0°	NaN°
H11	C11	C13	H131	168.4°	180.0°
H11	C11	C13	H132	66.3°	60.0°
H11	C11	C13	H133	58.9°	60.0°
H121	C12	H122	H123	109.4°	120.0°
H131	C13	H132	H133	109.5°	120.1°

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