CI4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CAP	CL	sing	1.74Å	1.71Å
CAH	CA0	sing	1.51Å	1.52Å
CA0	NAV	sing	1.46Å	1.44Å
CA0	HA0	sing	1.09Å	1.10Å
CA0	HA0A	sing	1.09Å	1.10Å
CAS	OAB	doub	1.22Å	1.23Å
CAM	OAC	sing	1.36Å	1.40Å
OAC	HOAC	sing	0.97Å	0.95Å
CAO	OAD	sing	1.36Å	1.38Å
OAD	HOAD	sing	0.97Å	0.95Å
CAN	FAE	sing	1.35Å	1.34Å
CAJ	CAG	doub	1.39Å	1.39Å	Aromatic
CAG	CAM	sing	1.39Å	1.41Å	Aromatic
CAG	HAG	sing	1.08Å	1.08Å
CAI	CAH	doub	1.38Å	1.39Å	Aromatic
CAH	CAN	sing	1.38Å	1.38Å	Aromatic
CAQ	CAI	sing	1.38Å	1.39Å	Aromatic
CAI	HAI	sing	1.08Å	1.08Å
CAJ	CAT	sing	1.37Å	1.39Å	Aromatic
CAJ	HAJ	sing	1.08Å	1.08Å
CAQ	CAK	doub	1.38Å	1.40Å	Aromatic
CAK	CAP	sing	1.38Å	1.38Å	Aromatic
CAK	HAK	sing	1.08Å	1.08Å
CAM	CAO	doub	1.39Å	1.41Å	Aromatic
CAP	CAN	doub	1.39Å	1.38Å	Aromatic
CAU	CAO	sing	1.40Å	1.42Å	Aromatic
CAQ	HAQ	sing	1.08Å	1.08Å
CAR	NAV	sing	1.47Å	1.47Å
CAR	CAT	sing	1.51Å	1.53Å
CAR	HAR	sing	1.09Å	1.10Å
CAR	HARA	sing	1.09Å	1.10Å
NAV	CAS	sing	1.34Å	1.33Å
CAS	CAU	sing	1.47Å	1.41Å
CAT	CAU	doub	1.40Å	1.42Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	CAP	CAK	121.4°	120.0°
CL	CAP	CAN	117.3°	120.0°
CAH	CA0	NAV	113.4°	109.5°
CAH	CA0	HA0	108.5°	109.4°
CAH	CA0	HA0A	108.5°	109.5°
CA0	CAH	CAI	120.3°	120.0°
CA0	CAH	CAN	122.3°	120.0°
NAV	CA0	HA0	108.5°	109.5°
NAV	CA0	HA0A	108.5°	109.5°
CA0	NAV	CAR	126.1°	125.6°
CA0	NAV	CAS	122.6°	125.6°
HA0	CA0	HA0A	109.5°	109.4°
OAB	CAS	NAV	122.2°	124.9°
OAB	CAS	CAU	125.9°	124.8°
CAM	OAC	HOAC	109.5°	114.0°
OAC	CAM	CAG	121.3°	119.9°
OAC	CAM	CAO	119.9°	120.0°
CAO	OAD	HOAD	109.5°	114.0°
OAD	CAO	CAM	118.6°	120.2°
OAD	CAO	CAU	121.6°	120.2°
FAE	CAN	CAH	118.6°	120.0°
FAE	CAN	CAP	119.1°	120.1°
CAJ	CAG	CAM	121.8°	120.2°
CAJ	CAG	HAG	119.1°	119.9°
CAG	CAJ	CAT	119.3°	120.2°
CAG	CAJ	HAJ	120.4°	119.9°
CAM	CAG	HAG	119.1°	119.9°
CAG	CAM	CAO	118.8°	120.2°
CAI	CAH	CAN	117.3°	120.0°
CAH	CAI	CAQ	120.3°	120.0°
CAH	CAI	HAI	119.9°	120.0°
CAH	CAN	CAP	122.3°	119.9°
CAQ	CAI	HAI	119.8°	120.0°
CAI	CAQ	CAK	122.0°	120.0°
CAI	CAQ	HAQ	119.0°	120.0°
CAT	CAJ	HAJ	120.4°	119.9°
CAJ	CAT	CAR	131.6°	133.2°
CAJ	CAT	CAU	120.7°	120.4°
CAQ	CAK	CAP	116.6°	120.0°
CAQ	CAK	HAK	121.7°	120.0°
CAK	CAQ	HAQ	119.0°	120.0°
CAP	CAK	HAK	121.7°	120.0°
CAK	CAP	CAN	121.3°	120.0°
CAM	CAO	CAU	119.8°	119.6°
CAO	CAU	CAS	132.8°	132.4°
CAO	CAU	CAT	119.6°	119.4°
NAV	CAR	CAT	101.7°	106.2°
NAV	CAR	HAR	111.4°	110.1°
NAV	CAR	HARA	111.4°	110.1°
CAR	NAV	CAS	111.2°	108.8°
CAT	CAR	HAR	111.4°	110.5°
CAT	CAR	HARA	111.4°	109.8°
CAR	CAT	CAU	107.7°	106.4°
HAR	CAR	HARA	109.5°	110.1°
NAV	CAS	CAU	111.7°	110.4°
CAS	CAU	CAT	107.6°	108.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	CAP	CAN	FAE	0.8°	0.3°
CL	CAP	CAN	CAH	178.0°	179.7°
CL	CAP	CAK	CAQ	179.5°	180.0°
CL	CAP	CAK	CAN	179.8°	179.7°
CL	CAP	CAK	HAK	0.5°	0.1°
CAH	CA0	NAV	HA0	120.6°	120.0°
CAH	CA0	NAV	HA0A	120.6°	120.0°
CAH	CA0	HA0	HA0A	118.2°	120.0°
CA0	CAH	CAN	FAE	3.5°	0.1°
CA0	CAH	CAI	CAN	175.7°	179.7°
CA0	CAH	CAI	CAQ	176.7°	180.0°
CA0	CAH	CAI	HAI	3.3°	0.1°
CA0	CAH	CAN	CAP	177.8°	180.0°
CAH	CA0	NAV	CAR	69.3°	90.0°
CAH	CA0	NAV	CAS	114.2°	90.3°
NAV	CA0	HA0	HA0A	118.2°	120.0°
CA0	NAV	CAS	OAB	0.4°	0.1°
NAV	CA0	CAH	CAI	93.9°	99.7°
NAV	CA0	CAH	CAN	90.6°	80.0°
CA0	NAV	CAR	CAS	176.8°	179.7°
CA0	NAV	CAR	CAT	175.5°	179.9°
CA0	NAV	CAR	HAR	65.7°	60.5°
CA0	NAV	CAR	HARA	56.8°	61.1°
CA0	NAV	CAS	CAU	176.3°	179.8°
HA0	CA0	CAH	CAI	26.7°	20.3°
HA0	CA0	CAH	CAN	148.8°	160.0°
HA0	CA0	NAV	CAR	51.3°	30.0°
HA0	CA0	NAV	CAS	125.2°	149.7°
HA0A	CA0	CAH	CAI	145.5°	140.2°
HA0A	CA0	CAH	CAN	29.9°	40.1°
HA0A	CA0	NAV	CAR	170.1°	150.0°
HA0A	CA0	NAV	CAS	6.4°	29.7°
OAB	CAS	CAU	CAO	3.6°	0.9°
OAB	CAS	NAV	CAR	177.4°	179.7°
OAB	CAS	NAV	CAU	176.8°	179.8°
OAB	CAS	CAU	CAT	176.2°	180.0°
OAC	CAM	CAO	OAD	0.8°	0.0°
OAC	CAM	CAG	CAJ	179.3°	179.7°
OAC	CAM	CAG	CAO	179.9°	180.0°
OAC	CAM	CAG	HAG	0.8°	0.1°
OAC	CAM	CAO	CAU	179.1°	180.0°
HOAC	OAC	CAM	CAG	180.0°	89.9°
HOAC	OAC	CAM	CAO	0.1°	90.0°
OAD	CAO	CAM	CAG	179.3°	180.0°
OAD	CAO	CAM	CAU	180.0°	180.0°
OAD	CAO	CAU	CAS	1.0°	0.5°
OAD	CAO	CAU	CAT	179.2°	179.5°
HOAD	OAD	CAO	CAM	180.0°	90.0°
HOAD	OAD	CAO	CAU	0.1°	90.0°
FAE	CAN	CAH	CAI	179.1°	179.7°
FAE	CAN	CAH	CAP	178.7°	179.9°
FAE	CAN	CAP	CAK	179.4°	180.0°
CAJ	CAG	CAM	HAG	180.0°	179.7°
CAG	CAJ	CAT	HAJ	180.0°	179.9°
CAJ	CAG	CAM	CAO	0.6°	0.3°
CAG	CAJ	CAT	CAR	179.0°	179.9°
CAG	CAJ	CAT	CAU	0.6°	0.5°
CAM	CAG	CAJ	CAT	0.6°	0.1°
CAM	CAG	CAJ	HAJ	179.5°	180.0°
CAG	CAM	CAO	CAU	0.8°	0.0°
HAG	CAG	CAJ	CAT	179.4°	179.7°
HAG	CAG	CAJ	HAJ	0.6°	0.3°
HAG	CAG	CAM	CAO	179.3°	180.0°
CAH	CAI	CAQ	HAI	180.0°	180.0°
CAH	CAI	CAQ	CAK	0.4°	0.0°
CAI	CAH	CAN	CAP	2.2°	0.3°
CAH	CAI	CAQ	HAQ	179.6°	180.0°
CAN	CAH	CAI	CAQ	1.1°	0.3°
CAN	CAH	CAI	HAI	178.9°	179.7°
CAH	CAN	CAP	CAK	1.9°	0.1°
CAI	CAQ	CAK	HAQ	180.0°	180.0°
CAI	CAQ	CAK	CAP	0.8°	0.3°
CAI	CAQ	CAK	HAK	179.2°	179.8°
HAI	CAI	CAQ	CAK	179.6°	180.0°
HAI	CAI	CAQ	HAQ	0.4°	0.0°
CAJ	CAT	CAU	CAO	0.8°	0.7°
CAJ	CAT	CAR	NAV	178.9°	180.0°
CAJ	CAT	CAR	CAU	179.6°	179.5°
CAJ	CAT	CAR	HAR	62.4°	60.7°
CAJ	CAT	CAR	HARA	60.1°	61.0°
CAJ	CAT	CAU	CAS	179.1°	180.0°
HAJ	CAJ	CAT	CAR	1.0°	0.0°
HAJ	CAJ	CAT	CAU	179.4°	179.5°
CAQ	CAK	CAP	HAK	180.0°	180.0°
CAQ	CAK	CAP	CAN	0.3°	0.3°
CAP	CAK	CAQ	HAQ	179.2°	179.7°
HAK	CAK	CAP	CAN	179.7°	179.8°
HAK	CAK	CAQ	HAQ	0.8°	0.2°
CAM	CAO	CAU	CAS	179.0°	179.5°
CAM	CAO	CAU	CAT	0.8°	0.5°
CAO	CAU	CAT	CAR	178.9°	179.7°
CAO	CAU	CAS	NAV	179.7°	179.3°
CAO	CAU	CAS	CAT	179.8°	179.1°
NAV	CAR	CAT	HAR	118.7°	119.3°
NAV	CAR	CAT	HARA	118.8°	119.0°
NAV	CAR	HAR	HARA	123.6°	121.6°
CAR	NAV	CAS	CAU	0.6°	0.1°
NAV	CAR	CAT	CAU	1.5°	0.5°
CAT	CAR	HAR	HARA	123.6°	121.5°
CAT	CAR	NAV	CAS	1.3°	0.3°
CAR	CAT	CAU	CAS	1.3°	0.4°
HAR	CAR	NAV	CAS	117.4°	119.3°
HAR	CAR	CAT	CAU	117.2°	118.9°
HARA	CAR	NAV	CAS	120.0°	119.1°
HARA	CAR	CAT	CAU	120.3°	119.5°
NAV	CAS	CAU	CAT	0.4°	0.2°

Release date:	2012-10-26
Definition date:	2012-10-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	4BE1