CI3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	CZB	sing	1.74Å	1.78Å
CZB	CEB	doub	1.38Å	1.39Å	Aromatic
CZB	CEA	sing	1.38Å	1.40Å	Aromatic
CEB	CDB	sing	1.38Å	1.38Å	Aromatic
CDB	CGA	doub	1.38Å	1.40Å	Aromatic
CEA	CDA	doub	1.38Å	1.39Å	Aromatic
CDA	CGA	sing	1.38Å	1.41Å	Aromatic
CGA	CO	sing	1.51Å	1.50Å
CO	CF	sing	1.53Å	1.54Å
CF	CB	sing	1.51Å	1.50Å
CF	CG	sing	1.53Å	1.54Å
CF	CH	sing	1.53Å	1.54Å
CB	CM	sing	1.42Å	1.49Å
CB	O13	doub	1.21Å	1.23Å
CM	CA	doub	1.36Å	1.35Å
CA	CE	sing	1.48Å	1.46Å
CA	O14	sing	1.35Å	1.33Å
CE	OAO	doub	1.21Å	1.24Å
CE	OAN	sing	1.35Å	1.25Å
CG	CK	sing	1.53Å	1.53Å
CK	CI	sing	1.53Å	1.53Å
CI	NJ	sing	1.47Å	1.49Å
NJ	CH	sing	1.47Å	1.50Å
NJ	CP	sing	1.47Å	1.51Å
CP	CGB	sing	1.51Å	1.51Å
CGB	CD1	doub	1.38Å	1.39Å	Aromatic
CGB	CD2	sing	1.38Å	1.40Å	Aromatic
CD1	CE1	sing	1.38Å	1.39Å	Aromatic
CE1	CZ	doub	1.38Å	1.41Å	Aromatic
CZ	CE2	sing	1.38Å	1.39Å	Aromatic
CE2	CD2	doub	1.38Å	1.39Å	Aromatic
CEB	HEB	sing	1.08Å	1.08Å
CEA	HEA	sing	1.08Å	1.08Å
CDB	HDB	sing	1.08Å	1.08Å
CDA	HDA	sing	1.08Å	1.08Å
CO	HO1C	sing	1.09Å	1.10Å
CO	HO2C	sing	1.09Å	1.10Å
CG	HG1C	sing	1.09Å	1.10Å
CG	HG2C	sing	1.09Å	1.10Å
CH	HH1C	sing	1.09Å	1.10Å
CH	HH2C	sing	1.09Å	1.10Å
CM	HM	sing	1.08Å	1.08Å
O14	H14	sing	0.97Å	0.95Å
OAN	HAN	sing	0.97Å	0.95Å
CK	HK1C	sing	1.09Å	1.10Å
CK	HK2C	sing	1.09Å	1.10Å
CI	HI1C	sing	1.09Å	1.10Å
CI	HI2C	sing	1.09Å	1.10Å
CP	HP1C	sing	1.09Å	1.10Å
CP	HP2C	sing	1.09Å	1.10Å
CD1	HD1	sing	1.08Å	1.08Å
CD2	HD2	sing	1.08Å	1.08Å
CE1	HE1	sing	1.08Å	1.08Å
CZ	HZ	sing	1.08Å	1.08Å
CE2	HE2	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	CZB	CEB	116.3°	119.9°
CL	CZB	CEA	121.3°	120.0°
CEB	CZB	CEA	122.4°	120.0°
CZB	CEB	CDB	119.5°	119.9°
CZB	CEB	HEB	120.3°	120.0°
CZB	CEA	CDA	118.3°	120.0°
CZB	CEA	HEA	120.9°	120.1°
CEB	CDB	CGA	119.3°	120.0°
CDB	CEB	HEB	120.2°	120.0°
CEB	CDB	HDB	120.3°	120.0°
CDB	CGA	CDA	121.0°	120.0°
CDB	CGA	CO	118.4°	120.0°
CGA	CDB	HDB	120.3°	120.0°
CEA	CDA	CGA	119.5°	120.0°
CDA	CEA	HEA	120.8°	120.0°
CEA	CDA	HDA	120.2°	119.9°
CDA	CGA	CO	120.6°	120.0°
CGA	CDA	HDA	120.2°	120.1°
CGA	CO	CF	113.6°	109.5°
CGA	CO	HO1C	108.4°	109.5°
CGA	CO	HO2C	108.4°	109.5°
CO	CF	CB	99.9°	109.5°
CO	CF	CG	114.1°	109.5°
CO	CF	CH	112.8°	109.5°
CF	CO	HO1C	108.4°	109.5°
CF	CO	HO2C	108.5°	109.5°
CB	CF	CG	110.6°	109.5°
CB	CF	CH	109.1°	109.5°
CF	CB	CM	118.6°	120.0°
CF	CB	O13	118.4°	120.0°
CG	CF	CH	109.8°	109.3°
CF	CG	CK	114.6°	109.2°
CF	CG	HG1C	108.2°	109.5°
CF	CG	HG2C	108.2°	109.5°
CF	CH	NJ	116.1°	109.5°
CF	CH	HH1C	107.8°	109.5°
CF	CH	HH2C	107.8°	109.4°
CM	CB	O13	122.9°	120.0°
CB	CM	CA	123.7°	120.0°
CB	CM	HM	118.1°	120.0°
CM	CA	CE	118.2°	120.0°
CM	CA	O14	122.8°	120.0°
CA	CM	HM	118.1°	120.0°
CE	CA	O14	118.9°	120.0°
CA	CE	OAO	119.5°	120.0°
CA	CE	OAN	119.7°	120.0°
CA	O14	H14	109.5°	114.0°
OAO	CE	OAN	120.8°	120.0°
CE	OAN	HAN	109.5°	117.0°
CG	CK	CI	112.5°	109.3°
CK	CG	HG1C	108.2°	109.6°
CK	CG	HG2C	108.2°	109.5°
CG	CK	HK1C	108.7°	109.5°
CG	CK	HK2C	108.7°	109.5°
CK	CI	NJ	113.3°	109.5°
CI	CK	HK1C	108.7°	109.5°
CI	CK	HK2C	108.7°	109.5°
CK	CI	HI1C	108.5°	109.5°
CK	CI	HI2C	108.5°	109.5°
CI	NJ	CH	119.0°	111.2°
CI	NJ	CP	110.0°	111.0°
NJ	CI	HI1C	108.5°	109.4°
NJ	CI	HI2C	108.5°	109.4°
CH	NJ	CP	108.8°	111.0°
NJ	CH	HH1C	107.8°	109.5°
NJ	CH	HH2C	107.8°	109.5°
NJ	CP	CGB	106.7°	109.5°
NJ	CP	HP1C	110.2°	109.5°
NJ	CP	HP2C	110.2°	109.5°
CP	CGB	CD1	120.7°	120.0°
CP	CGB	CD2	119.1°	120.0°
CGB	CP	HP1C	110.2°	109.4°
CGB	CP	HP2C	110.2°	109.5°
CD1	CGB	CD2	120.1°	120.0°
CGB	CD1	CE1	119.5°	120.0°
CGB	CD1	HD1	120.2°	120.0°
CGB	CD2	CE2	120.9°	120.0°
CGB	CD2	HD2	119.6°	120.0°
CD1	CE1	CZ	119.8°	120.0°
CE1	CD1	HD1	120.2°	119.9°
CD1	CE1	HE1	120.1°	120.0°
CE1	CZ	CE2	121.0°	120.0°
CZ	CE1	HE1	120.1°	120.0°
CE1	CZ	HZ	119.5°	120.0°
CZ	CE2	CD2	118.7°	120.0°
CE2	CZ	HZ	119.5°	120.0°
CZ	CE2	HE2	120.7°	120.0°
CE2	CD2	HD2	119.6°	120.0°
CD2	CE2	HE2	120.6°	120.0°
HO1C	CO	HO2C	109.5°	109.4°
HG1C	CG	HG2C	109.5°	109.5°
HH1C	CH	HH2C	109.5°	109.4°
HK1C	CK	HK2C	109.5°	109.5°
HI1C	CI	HI2C	109.5°	109.5°
HP1C	CP	HP2C	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	CZB	CEB	CEA	179.5°	179.7°
CL	CZB	CEB	CDB	180.0°	180.0°
CL	CZB	CEA	CDA	179.9°	180.0°
CL	CZB	CEB	HEB	0.0°	0.0°
CL	CZB	CEA	HEA	0.1°	0.0°
CZB	CEB	CDB	HEB	180.0°	180.0°
CZB	CEB	CDB	CGA	0.7°	0.0°
CEB	CZB	CEA	CDA	0.5°	0.3°
CEB	CZB	CEA	HEA	179.5°	179.7°
CZB	CEB	CDB	HDB	179.3°	179.9°
CEA	CZB	CEB	CDB	0.5°	0.3°
CZB	CEA	CDA	HEA	180.0°	180.0°
CZB	CEA	CDA	CGA	0.7°	0.0°
CEA	CZB	CEB	HEB	179.5°	179.7°
CZB	CEA	CDA	HDA	179.3°	180.0°
CEB	CDB	CGA	HDB	180.0°	179.9°
CEB	CDB	CGA	CDA	1.0°	0.3°
CEB	CDB	CGA	CO	179.5°	180.0°
CDB	CGA	CDA	CEA	1.0°	0.3°
CDB	CGA	CDA	CO	179.5°	179.7°
CDB	CGA	CO	CF	77.2°	87.8°
CGA	CDB	CEB	HEB	179.3°	180.0°
CDB	CGA	CDA	HDA	179.0°	179.7°
CDB	CGA	CO	HO1C	162.2°	32.2°
CDB	CGA	CO	HO2C	43.4°	152.2°
CEA	CDA	CGA	HDA	180.0°	179.9°
CEA	CDA	CGA	CO	179.5°	179.9°
CDA	CGA	CO	CF	103.2°	91.9°
CGA	CDA	CEA	HEA	179.3°	180.0°
CDA	CGA	CDB	HDB	179.0°	179.7°
CDA	CGA	CO	HO1C	17.4°	148.0°
CDA	CGA	CO	HO2C	136.2°	28.1°
CGA	CO	CF	HO1C	120.6°	120.0°
CGA	CO	CF	HO2C	120.6°	120.0°
CGA	CO	CF	CB	160.1°	58.4°
CGA	CO	CF	CG	42.1°	178.5°
CGA	CO	CF	CH	84.2°	61.7°
CO	CGA	CDB	HDB	0.5°	0.0°
CO	CGA	CDA	HDA	0.5°	0.0°
CGA	CO	HO1C	HO2C	118.1°	120.0°
CO	CF	CB	CG	120.6°	120.1°
CO	CF	CB	CH	118.4°	120.1°
CO	CF	CG	CH	127.8°	120.0°
CO	CF	CB	CM	70.3°	65.2°
CO	CF	CB	O13	105.7°	114.9°
CO	CF	CG	CK	176.0°	62.3°
CO	CF	CH	NJ	128.6°	60.7°
CF	CO	HO1C	HO2C	118.1°	120.0°
CO	CF	CG	HG1C	63.3°	177.8°
CO	CF	CG	HG2C	55.2°	57.6°
CO	CF	CH	HH1C	7.6°	59.3°
CO	CF	CH	HH2C	110.4°	179.2°
CB	CF	CG	CH	120.5°	119.9°
CF	CB	CM	O13	175.9°	179.9°
CF	CB	CM	CA	161.8°	174.8°
CB	CF	CG	CK	72.3°	177.6°
CB	CF	CH	NJ	121.4°	179.2°
CB	CF	CO	HO1C	79.3°	61.7°
CB	CF	CO	HO2C	39.5°	178.3°
CB	CF	CG	HG1C	48.4°	57.7°
CB	CF	CG	HG2C	166.9°	62.5°
CB	CF	CH	HH1C	117.6°	60.8°
CB	CF	CH	HH2C	0.4°	59.1°
CF	CB	CM	HM	18.2°	5.3°
CG	CF	CB	CM	50.3°	54.9°
CG	CF	CB	O13	133.7°	125.0°
CF	CG	CK	HG1C	120.8°	119.9°
CF	CG	CK	HG2C	120.7°	119.9°
CF	CG	CK	CI	56.4°	57.7°
CG	CF	CH	NJ	0.0°	59.2°
CG	CF	CO	HO1C	162.7°	58.4°
CG	CF	CO	HO2C	78.5°	61.6°
CF	CG	HG1C	HG2C	117.6°	120.1°
CG	CF	CH	HH1C	120.9°	179.3°
CG	CF	CH	HH2C	121.0°	60.8°
CF	CG	CK	HK1C	64.1°	177.6°
CF	CG	CK	HK2C	176.8°	62.3°
CH	CF	CB	CM	171.2°	174.7°
CH	CF	CB	O13	12.7°	5.2°
CH	CF	CG	CK	48.2°	57.7°
CF	CH	NJ	CI	42.8°	61.7°
CF	CH	NJ	HH1C	121.0°	120.0°
CF	CH	NJ	HH2C	121.0°	120.0°
CF	CH	NJ	CP	169.8°	174.2°
CH	CF	CO	HO1C	36.4°	178.3°
CH	CF	CO	HO2C	155.2°	58.3°
CH	CF	CG	HG1C	168.9°	62.3°
CH	CF	CG	HG2C	72.6°	177.6°
CF	CH	HH1C	HH2C	117.0°	119.9°
CB	CM	CA	HM	180.0°	179.9°
CB	CM	CA	CE	178.3°	179.9°
CB	CM	CA	O14	4.4°	0.1°
O13	CB	CM	CA	14.0°	5.1°
O13	CB	CM	HM	166.0°	174.8°
CM	CA	CE	O14	177.4°	180.0°
CM	CA	CE	OAO	170.8°	0.0°
CM	CA	CE	OAN	11.2°	180.0°
CM	CA	O14	H14	177.3°	180.0°
CA	CE	OAO	OAN	178.0°	180.0°
CE	CA	CM	HM	1.7°	0.0°
CE	CA	O14	H14	5.4°	0.0°
CA	CE	OAN	HAN	177.9°	180.0°
O14	CA	CE	OAO	11.8°	180.0°
O14	CA	CE	OAN	166.2°	0.0°
O14	CA	CM	HM	175.6°	180.0°
OAO	CE	OAN	HAN	0.0°	0.0°
CG	CK	CI	HK1C	120.5°	119.9°
CG	CK	CI	HK2C	120.4°	120.0°
CG	CK	CI	NJ	13.4°	59.2°
CK	CG	HG1C	HG2C	117.7°	120.1°
CG	CK	HK1C	HK2C	118.6°	120.1°
CG	CK	CI	HI1C	134.0°	60.7°
CG	CK	CI	HI2C	107.1°	179.2°
CK	CI	NJ	HI1C	120.6°	120.0°
CK	CI	NJ	HI2C	120.6°	120.0°
CK	CI	NJ	CH	34.9°	61.7°
CK	CI	NJ	CP	161.3°	174.2°
CI	CK	CG	HG1C	177.1°	62.2°
CI	CK	CG	HG2C	64.4°	177.6°
CI	CK	HK1C	HK2C	118.6°	120.1°
CK	CI	HI1C	HI2C	118.3°	120.1°
CI	NJ	CH	CP	127.0°	124.1°
CI	NJ	CP	CGB	145.7°	66.1°
CI	NJ	CH	HH1C	163.7°	178.2°
CI	NJ	CH	HH2C	78.2°	58.3°
NJ	CI	CK	HK1C	107.0°	179.1°
NJ	CI	CK	HK2C	133.9°	60.8°
NJ	CI	HI1C	HI2C	118.2°	119.9°
CI	NJ	CP	HP1C	94.7°	174.0°
CI	NJ	CP	HP2C	26.1°	53.9°
CH	NJ	CP	CGB	82.3°	169.7°
NJ	CH	HH1C	HH2C	117.0°	120.0°
CH	NJ	CI	HI1C	85.6°	58.3°
CH	NJ	CI	HI2C	155.5°	178.2°
CH	NJ	CP	HP1C	37.2°	49.8°
CH	NJ	CP	HP2C	158.1°	70.3°
NJ	CP	CGB	HP1C	119.6°	120.0°
NJ	CP	CGB	HP2C	119.6°	120.0°
NJ	CP	CGB	CD1	122.1°	90.0°
NJ	CP	CGB	CD2	55.1°	90.2°
CP	NJ	CH	HH1C	69.3°	54.2°
CP	NJ	CH	HH2C	48.8°	65.8°
CP	NJ	CI	HI1C	40.7°	65.8°
CP	NJ	CI	HI2C	78.1°	54.2°
NJ	CP	HP1C	HP2C	121.3°	120.0°
CP	CGB	CD1	CD2	177.2°	179.8°
CP	CGB	CD1	CE1	177.5°	180.0°
CP	CGB	CD2	CE2	177.2°	179.8°
CGB	CP	HP1C	HP2C	121.3°	120.0°
CP	CGB	CD1	HD1	2.5°	0.0°
CP	CGB	CD2	HD2	2.8°	0.1°
CGB	CD1	CE1	HD1	180.0°	180.0°
CGB	CD1	CE1	CZ	0.3°	0.0°
CD1	CGB	CD2	CE2	0.0°	0.4°
CD1	CGB	CP	HP1C	2.5°	30.0°
CD1	CGB	CP	HP2C	118.4°	150.1°
CD1	CGB	CD2	HD2	180.0°	179.7°
CGB	CD1	CE1	HE1	179.7°	180.0°
CD2	CGB	CD1	CE1	0.3°	0.2°
CGB	CD2	CE2	CZ	0.4°	0.4°
CGB	CD2	CE2	HD2	180.0°	179.8°
CD2	CGB	CP	HP1C	174.7°	149.8°
CD2	CGB	CP	HP2C	64.4°	29.8°
CD2	CGB	CD1	HD1	179.6°	179.8°
CGB	CD2	CE2	HE2	179.5°	179.8°
CD1	CE1	CZ	HE1	180.0°	180.0°
CD1	CE1	CZ	CE2	0.1°	0.0°
CD1	CE1	CZ	HZ	179.9°	179.9°
CE1	CZ	CE2	HZ	180.0°	179.9°
CE1	CZ	CE2	CD2	0.5°	0.2°
CZ	CE1	CD1	HD1	179.7°	180.0°
CE1	CZ	CE2	HE2	179.5°	180.0°
CZ	CE2	CD2	HE2	180.0°	179.8°
CZ	CE2	CD2	HD2	179.6°	179.7°
CE2	CZ	CE1	HE1	179.9°	180.0°
CD2	CE2	CZ	HZ	179.5°	179.9°
HEB	CEB	CDB	HDB	0.7°	0.0°
HEA	CEA	CDA	HDA	0.7°	0.0°
HG1C	CG	CK	HK1C	56.7°	57.7°
HG1C	CG	CK	HK2C	62.4°	177.8°
HG2C	CG	CK	HK1C	175.2°	62.5°
HG2C	CG	CK	HK2C	56.1°	57.7°
HK1C	CK	CI	HI1C	13.5°	59.2°
HK1C	CK	CI	HI2C	132.4°	60.9°
HK2C	CK	CI	HI1C	105.6°	179.3°
HK2C	CK	CI	HI2C	13.3°	59.2°
HD1	CD1	CE1	HE1	0.3°	0.0°
HD2	CD2	CE2	HE2	0.5°	0.1°
HE1	CE1	CZ	HZ	0.1°	0.1°
HZ	CZ	CE2	HE2	0.5°	0.1°

Definition date:	2012-06-03
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4AWG