GPW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C7	sing	1.40Å	1.31Å
N1	C2A	sing	1.35Å	1.42Å
N1	C6A	sing	1.37Å	1.40Å
N1	C1	sing	1.46Å	1.50Å
C2A	O2A	doub	1.22Å	1.24Å
C2A	N3	sing	1.35Å	1.41Å
F2	C7	sing	1.40Å	1.33Å
F3	C7	sing	1.40Å	1.31Å
N3	C4A	sing	1.35Å	1.42Å
C4A	O4A	doub	1.22Å	1.23Å
C4A	C5A	sing	1.42Å	1.41Å
C5A	C6A	doub	1.35Å	1.40Å
C5A	C7	sing	1.51Å	1.55Å
C1	C2	sing	1.53Å	1.57Å
C1	O5	sing	1.43Å	1.44Å
C2	O2	sing	1.43Å	1.45Å
C2	C3	sing	1.53Å	1.56Å
C3	O3	sing	1.43Å	1.44Å
C3	C4	sing	1.53Å	1.54Å
C4	O4	sing	1.43Å	1.44Å
C4	C5	sing	1.53Å	1.57Å
C5	O5	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.51Å
C6	O6	sing	1.43Å	1.42Å
N3	HN3	sing	0.97Å	1.00Å
C6A	H6	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C7	F2	109.2°	109.5°
F1	C7	F3	109.9°	109.5°
F1	C7	C5A	114.1°	109.5°
C2A	N1	C6A	120.1°	120.6°
C2A	N1	C1	118.5°	119.7°
N1	C2A	O2A	119.4°	119.5°
N1	C2A	N3	120.5°	121.0°
C6A	N1	C1	121.4°	119.7°
N1	C6A	C5A	120.2°	119.7°
N1	C6A	H6	119.9°	120.1°
N1	C1	C2	115.2°	109.5°
N1	C1	O5	112.3°	109.5°
N1	C1	H1	103.3°	109.5°
O2A	C2A	N3	120.1°	119.5°
C2A	N3	C4A	118.7°	120.3°
C2A	N3	HN3	120.7°	119.9°
F2	C7	F3	104.4°	109.5°
F2	C7	C5A	109.2°	109.5°
F3	C7	C5A	109.5°	109.4°
N3	C4A	O4A	119.1°	120.3°
N3	C4A	C5A	120.9°	119.3°
C4A	N3	HN3	120.7°	119.8°
O4A	C4A	C5A	120.0°	120.3°
C4A	C5A	C6A	119.7°	119.1°
C4A	C5A	C7	121.2°	120.4°
C6A	C5A	C7	119.0°	120.4°
C5A	C6A	H6	119.9°	120.2°
C2	C1	O5	109.7°	109.4°
C1	C2	O2	110.6°	109.6°
C1	C2	C3	109.4°	109.2°
C2	C1	H1	106.2°	109.5°
C1	C2	H2	110.0°	109.5°
C1	O5	C5	111.9°	114.1°
O5	C1	H1	109.6°	109.5°
O2	C2	C3	112.9°	109.5°
O2	C2	H2	106.3°	109.5°
C2	O2	HO2	109.5°	114.0°
C2	C3	O3	113.6°	109.5°
C2	C3	C4	110.3°	109.0°
C3	C2	H2	107.6°	109.5°
C2	C3	H3	105.8°	109.5°
O3	C3	C4	109.1°	109.5°
O3	C3	H3	107.2°	109.6°
C3	O3	HO3	109.5°	114.0°
C3	C4	O4	108.1°	109.5°
C3	C4	C5	112.7°	109.2°
C4	C3	H3	110.6°	109.6°
C3	C4	H4	108.7°	109.5°
O4	C4	C5	110.9°	109.5°
O4	C4	H4	110.5°	109.5°
C4	O4	HO4	109.5°	113.9°
C4	C5	O5	113.6°	109.4°
C4	C5	C6	117.9°	109.5°
C5	C4	H4	105.8°	109.6°
C4	C5	H5	97.9°	109.5°
O5	C5	C6	100.0°	109.5°
O5	C5	H5	116.5°	109.5°
C5	C6	O6	113.0°	109.4°
C6	C5	H5	112.0°	109.5°
C5	C6	H61	108.3°	109.5°
C5	C6	H62	108.3°	109.4°
O6	C6	H61	108.3°	109.5°
O6	C6	H62	108.3°	109.5°
C6	O6	HO6	109.5°	113.9°
H61	C6	H62	110.6°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C7	F2	F3	117.5°	120.0°
F1	C7	F2	C5A	125.5°	120.0°
F1	C7	F3	C5A	126.1°	120.0°
F1	C7	C5A	C4A	69.7°	84.9°
F1	C7	C5A	C6A	112.7°	95.0°
C2A	N1	C6A	C1	178.9°	179.6°
N1	C2A	O2A	N3	178.9°	180.0°
N1	C2A	N3	C4A	0.5°	0.0°
C2A	N1	C6A	C5A	0.1°	0.0°
C2A	N1	C1	C2	123.7°	65.0°
C2A	N1	C1	O5	109.7°	55.0°
N1	C2A	N3	HN3	179.4°	180.0°
C2A	N1	C6A	H6	180.0°	180.0°
C2A	N1	C1	H1	8.3°	175.0°
C6A	N1	C2A	O2A	179.2°	179.9°
C6A	N1	C2A	N3	0.3°	0.0°
N1	C6A	C5A	C4A	0.2°	0.0°
N1	C6A	C5A	H6	180.0°	180.0°
N1	C6A	C5A	C7	177.5°	179.9°
C6A	N1	C1	C2	55.2°	114.7°
C6A	N1	C1	O5	71.3°	125.4°
C6A	N1	C1	H1	170.6°	5.4°
C1	N1	C2A	O2A	0.3°	0.3°
C1	N1	C2A	N3	178.6°	179.7°
C1	N1	C6A	C5A	179.0°	179.7°
N1	C1	C2	O5	127.8°	120.0°
N1	C1	C2	H1	113.8°	120.0°
N1	C1	O5	H1	114.2°	120.0°
N1	C1	C2	O2	45.5°	62.5°
N1	C1	C2	C3	170.4°	177.6°
N1	C1	O5	C5	166.2°	178.8°
C1	N1	C6A	H6	1.1°	0.3°
N1	C1	C2	H2	71.6°	57.6°
O2A	C2A	N3	C4A	179.4°	180.0°
O2A	C2A	N3	HN3	0.6°	0.1°
C2A	N3	C4A	HN3	180.0°	179.9°
C2A	N3	C4A	O4A	179.8°	180.0°
C2A	N3	C4A	C5A	0.4°	0.1°
F2	C7	F3	C5A	116.9°	120.0°
F2	C7	C5A	C4A	52.9°	155.0°
F2	C7	C5A	C6A	124.8°	25.0°
F3	C7	C5A	C4A	166.7°	35.1°
F3	C7	C5A	C6A	11.0°	145.0°
N3	C4A	O4A	C5A	179.8°	179.9°
N3	C4A	C5A	C6A	0.0°	0.1°
N3	C4A	C5A	C7	177.6°	180.0°
O4A	C4A	C5A	C6A	179.8°	179.9°
O4A	C4A	C5A	C7	2.6°	0.1°
O4A	C4A	N3	HN3	0.2°	0.1°
C4A	C5A	C6A	C7	177.7°	179.9°
C5A	C4A	N3	HN3	179.6°	180.0°
C4A	C5A	C6A	H6	179.8°	180.0°
C7	C5A	C6A	H6	2.5°	0.1°
C2	C1	O5	H1	116.3°	120.0°
C1	C2	O2	C3	122.9°	119.7°
C1	C2	O2	H2	119.4°	120.2°
C1	C2	C3	H2	119.5°	119.9°
C1	C2	C3	O3	175.0°	176.8°
C1	C2	C3	C4	52.1°	57.0°
C2	C1	O5	C5	64.3°	61.2°
C1	C2	O2	HO2	180.0°	180.0°
C1	C2	C3	H3	67.7°	63.0°
O5	C1	C2	O2	173.3°	177.5°
O5	C1	C2	C3	61.8°	57.6°
C1	O5	C5	C4	57.1°	61.2°
C1	O5	C5	C6	176.4°	178.9°
O5	C1	C2	H2	56.2°	62.3°
C1	O5	C5	H5	55.5°	58.8°
O2	C2	C3	H2	116.9°	120.1°
O2	C2	C3	O3	61.4°	63.2°
O2	C2	C3	C4	175.7°	176.9°
O2	C2	C1	H1	68.3°	57.5°
O2	C2	C3	H3	56.0°	57.0°
C2	C3	O3	C4	123.6°	119.5°
C2	C3	O3	H3	116.6°	120.2°
C2	C3	C4	H3	116.8°	119.9°
C2	C3	C4	O4	168.2°	176.9°
C2	C3	C4	C5	45.2°	57.0°
C3	C2	C1	H1	56.6°	62.4°
C3	C2	O2	HO2	57.1°	60.3°
C2	C3	O3	HO3	180.0°	180.0°
C2	C3	C4	H4	71.8°	63.0°
O3	C3	C4	H3	117.7°	120.3°
O3	C3	C4	O4	66.4°	63.3°
O3	C3	C4	C5	170.7°	176.9°
O3	C3	C2	H2	55.5°	56.9°
O3	C3	C4	H4	53.7°	56.9°
C3	C4	O4	C5	124.0°	119.7°
C3	C4	O4	H4	118.9°	120.1°
C3	C4	C5	H4	118.7°	120.0°
C3	C4	C5	O5	47.5°	57.7°
C3	C4	C5	C6	163.9°	177.6°
C4	C3	C2	H2	67.4°	63.0°
C4	C3	O3	HO3	56.4°	60.5°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	76.0°	62.4°
O4	C4	C5	H4	119.9°	120.2°
O4	C4	C5	O5	168.9°	177.5°
O4	C4	C5	C6	74.7°	62.5°
O4	C4	C3	H3	51.4°	57.0°
O4	C4	C5	H5	45.4°	57.5°
C4	C5	O5	C6	126.5°	119.9°
C4	C5	O5	H5	112.7°	120.0°
C4	C5	C6	H5	112.5°	120.1°
C4	C5	C6	O6	16.3°	175.1°
C5	C4	C3	H3	71.6°	62.9°
C5	C4	O4	HO4	56.0°	179.7°
C4	C5	C6	H61	136.3°	55.1°
C4	C5	C6	H62	103.7°	65.0°
O5	C5	C6	H5	124.0°	120.0°
O5	C5	C6	O6	107.2°	65.0°
C5	O5	C1	H1	52.0°	58.8°
O5	C5	C4	H4	71.2°	62.3°
O5	C5	C6	H61	12.8°	175.0°
O5	C5	C6	H62	132.8°	54.9°
C5	C6	O6	H61	120.0°	120.0°
C5	C6	O6	H62	120.0°	119.9°
C6	C5	C4	H4	45.2°	57.6°
C5	C6	H61	H62	118.6°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
O6	C6	C5	H5	128.8°	55.0°
O6	C6	H61	H62	118.6°	120.0°
H1	C1	C2	H2	174.6°	177.7°
H2	C2	O2	HO2	60.6°	59.8°
H2	C2	C3	H3	172.9°	177.1°
H3	C3	O3	HO3	63.4°	59.8°
H3	C3	C4	H4	171.4°	177.1°
H4	C4	O4	HO4	61.1°	60.1°
H4	C4	C5	H5	165.3°	177.7°
H5	C5	C6	H61	111.2°	65.0°
H5	C5	C6	H62	8.8°	174.9°
H61	C6	O6	HO6	60.0°	60.0°
H62	C6	O6	HO6	60.0°	60.1°

Definition date:	2011-08-10
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	3T3I