KI3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	C13	doub	1.22Å	1.21Å
N12	C11	sing	1.39Å	1.41Å
C05	C04	sing	1.51Å	1.52Å
C13	C15	sing	1.48Å	1.50Å
C13	C10	sing	1.41Å	1.51Å
C20	C15	doub	1.40Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.36Å	1.37Å	Aromatic
C11	C06	sing	1.45Å	1.43Å	Aromatic
C15	C16	sing	1.40Å	1.39Å	Aromatic
C10	S09	sing	1.75Å	1.71Å	Aromatic
C19	C18	doub	1.38Å	1.38Å	Aromatic
C04	C06	doub	1.42Å	1.43Å	Aromatic
C04	C03	sing	1.36Å	1.38Å	Aromatic
C06	C07	sing	1.40Å	1.37Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C18	C17	sing	1.38Å	1.38Å	Aromatic
C03	C02	doub	1.39Å	1.39Å	Aromatic
S09	C07	sing	1.76Å	1.73Å	Aromatic
C07	N08	doub	1.34Å	1.36Å	Aromatic
C02	N08	sing	1.32Å	1.34Å	Aromatic
C02	O01	sing	1.36Å	1.41Å
O01	H011	sing	0.97Å	0.95Å
C03	H031	sing	1.08Å	1.08Å
C05	H052	sing	1.09Å	1.10Å
C05	H053	sing	1.09Å	1.10Å
C05	H051	sing	1.09Å	1.10Å
N12	H122	sing	0.97Å	1.00Å
N12	H121	sing	0.97Å	1.00Å
C16	H161	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
C19	H191	sing	1.08Å	1.08Å
C20	H201	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	C13	C15	119.4°	120.0°
O14	C13	C10	120.4°	120.0°
N12	C11	C10	119.4°	122.9°
N12	C11	C06	125.0°	123.0°
C11	N12	H122	109.5°	120.0°
C11	N12	H121	109.5°	120.0°
C05	C04	C06	125.1°	120.5°
C05	C04	C03	116.4°	120.6°
C04	C05	H052	109.5°	109.4°
C04	C05	H053	109.5°	109.4°
C04	C05	H051	109.5°	109.5°
C15	C13	C10	120.2°	120.0°
C13	C15	C20	118.1°	120.1°
C13	C15	C16	121.7°	120.1°
C13	C10	C11	127.3°	124.5°
C13	C10	S09	126.5°	124.5°
C15	C20	C19	119.6°	119.8°
C20	C15	C16	120.2°	119.7°
C15	C20	H201	120.2°	120.1°
C20	C19	C18	120.1°	120.2°
C20	C19	H191	120.0°	120.0°
C19	C20	H201	120.2°	120.1°
C10	C11	C06	115.6°	114.0°
C11	C10	S09	106.2°	110.9°
C11	C06	C04	127.4°	129.2°
C11	C06	C07	114.3°	112.4°
C15	C16	C17	120.2°	119.8°
C15	C16	H161	119.9°	120.1°
C10	S09	C07	97.5°	92.5°
C19	C18	C17	120.3°	120.3°
C19	C18	H181	119.8°	119.8°
C18	C19	H191	119.9°	119.9°
C06	C04	C03	118.5°	118.9°
C04	C06	C07	118.3°	118.5°
C04	C03	C02	120.3°	119.6°
C04	C03	H031	119.8°	120.2°
C06	C07	S09	106.4°	110.1°
C06	C07	N08	121.5°	120.0°
C16	C17	C18	119.6°	120.2°
C17	C16	H161	119.9°	120.0°
C16	C17	H171	120.2°	119.9°
C18	C17	H171	120.2°	119.9°
C17	C18	H181	119.8°	119.9°
C03	C02	N08	120.5°	121.0°
C03	C02	O01	120.4°	119.5°
C02	C03	H031	119.8°	120.2°
S09	C07	N08	132.1°	129.8°
C07	N08	C02	120.9°	122.0°
N08	C02	O01	119.1°	119.5°
C02	O01	H011	109.5°	114.0°
H052	C05	H053	109.5°	109.4°
H052	C05	H051	109.5°	109.5°
H053	C05	H051	109.5°	109.5°
H122	N12	H121	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	C13	C15	C10	179.7°	180.0°
O14	C13	C15	C20	38.4°	155.0°
O14	C13	C10	C11	4.5°	8.4°
O14	C13	C15	C16	141.8°	24.8°
O14	C13	C10	S09	175.2°	171.5°
N12	C11	C10	C13	0.1°	0.0°
N12	C11	C10	C06	179.7°	180.0°
N12	C11	C10	S09	179.9°	180.0°
N12	C11	C06	C04	0.5°	0.0°
N12	C11	C06	C07	179.7°	180.0°
C11	N12	H122	H121	120.0°	180.0°
C05	C04	C06	C11	0.1°	0.1°
C05	C04	C06	C03	180.0°	180.0°
C05	C04	C06	C07	179.9°	180.0°
C05	C04	C03	C02	179.8°	180.0°
C05	C04	C03	H031	0.2°	0.1°
C04	C05	H052	H053	120.0°	119.9°
C04	C05	H052	H051	120.0°	120.0°
C04	C05	H053	H051	120.0°	120.0°
C13	C15	C20	C16	179.8°	179.8°
C13	C15	C20	C19	180.0°	179.7°
C15	C13	C10	C11	175.2°	171.5°
C15	C13	C10	S09	5.0°	8.5°
C13	C15	C16	C17	179.8°	180.0°
C13	C15	C16	H161	0.2°	0.0°
C13	C15	C20	H201	0.0°	0.0°
C10	C13	C15	C20	141.4°	24.9°
C13	C10	C11	S09	179.8°	180.0°
C13	C10	C11	C06	179.6°	180.0°
C10	C13	C15	C16	38.4°	155.3°
C13	C10	S09	C07	179.5°	180.0°
C15	C20	C19	H201	180.0°	179.8°
C15	C20	C19	C18	0.2°	0.6°
C20	C15	C16	C17	0.0°	0.2°
C20	C15	C16	H161	180.0°	179.8°
C15	C20	C19	H191	179.8°	179.7°
C19	C20	C15	C16	0.2°	0.5°
C20	C19	C18	H191	180.0°	179.7°
C20	C19	C18	C17	0.0°	0.3°
C20	C19	C18	H181	180.0°	179.7°
C10	C11	C06	C04	179.8°	180.0°
C10	C11	C06	C07	0.0°	0.0°
C11	C10	S09	C07	0.2°	0.0°
C10	C11	N12	H122	180.0°	8.3°
C10	C11	N12	H121	60.0°	171.8°
C06	C11	C10	S09	0.2°	0.0°
C11	C06	C04	C07	179.8°	180.0°
C11	C06	C04	C03	179.9°	180.0°
C11	C06	C07	S09	0.2°	0.0°
C11	C06	C07	N08	179.7°	180.0°
C06	C11	N12	H122	0.3°	171.7°
C06	C11	N12	H121	119.7°	8.3°
C15	C16	C17	H161	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.1°
C15	C16	C17	H171	179.8°	180.0°
C16	C15	C20	H201	179.8°	179.7°
C10	S09	C07	C06	0.2°	0.0°
C10	S09	C07	N08	179.7°	180.0°
C19	C18	C17	C16	0.2°	0.0°
C19	C18	C17	H181	180.0°	180.0°
C19	C18	C17	H171	179.8°	180.0°
C18	C19	C20	H201	179.8°	179.7°
C06	C04	C03	C02	0.2°	0.0°
C04	C06	C07	S09	179.6°	180.0°
C04	C06	C07	N08	0.1°	0.0°
C06	C04	C03	H031	179.8°	179.9°
C06	C04	C05	H052	90.0°	82.6°
C06	C04	C05	H053	150.0°	157.4°
C06	C04	C05	H051	30.0°	37.4°
C03	C04	C06	C07	0.1°	0.0°
C04	C03	C02	H031	180.0°	179.9°
C04	C03	C02	N08	0.0°	0.0°
C04	C03	C02	O01	179.9°	179.8°
C03	C04	C05	H052	90.0°	97.4°
C03	C04	C05	H053	30.0°	22.5°
C03	C04	C05	H051	150.0°	142.6°
C06	C07	S09	N08	179.5°	180.0°
C06	C07	N08	C02	0.3°	0.0°
C16	C17	C18	H171	180.0°	180.0°
C16	C17	C18	H181	179.8°	180.0°
C18	C17	C16	H161	179.8°	180.0°
C17	C18	C19	H191	180.0°	180.0°
C03	C02	N08	C07	0.2°	0.0°
C03	C02	N08	O01	179.9°	179.8°
C03	C02	O01	H011	179.8°	89.7°
S09	C07	N08	C02	179.7°	180.0°
C07	N08	C02	O01	179.7°	179.8°
N08	C02	O01	H011	0.0°	90.0°
N08	C02	C03	H031	180.0°	180.0°
O01	C02	C03	H031	0.1°	0.3°
H052	C05	H053	H051	120.0°	120.0°
H161	C16	C17	H171	0.2°	0.0°
H171	C17	C18	H181	0.2°	0.0°
H181	C18	C19	H191	0.0°	0.0°
H191	C19	C20	H201	0.2°	0.0°

Release date:	2016-02-24
Definition date:	2016-01-27
Last modified:	2016-02-19
Release status:	REL
Processing site:	PDBJ
Derived from:	5HS3