LS4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O5	C6	doub	1.22Å	1.23Å
C6	N7	sing	1.34Å	1.36Å
C6	C14	sing	1.47Å	1.52Å
N7	C8	sing	1.39Å	1.37Å
N7	H71	sing	0.97Å	1.02Å
C8	C9	doub	1.39Å	1.48Å	Aromatic
C8	C13	sing	1.40Å	1.46Å	Aromatic
C9	C10	sing	1.38Å	1.49Å	Aromatic
C9	H91	sing	1.08Å	1.10Å
C10	C11	doub	1.39Å	1.49Å	Aromatic
C10	H101	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.49Å	Aromatic
C11	H111	sing	1.08Å	1.10Å
C12	C13	doub	1.39Å	1.49Å	Aromatic
C12	H121	sing	1.08Å	1.10Å
C13	C14	sing	1.48Å	1.44Å
C14	C15	doub	1.37Å	1.34Å
C15	N16	sing	1.36Å	1.48Å
C15	H151	sing	1.08Å	1.10Å
N16	C17	sing	1.40Å	1.35Å
N16	H16N	sing	0.97Å	1.02Å
C17	C18	doub	1.39Å	1.51Å	Aromatic
C17	C22	sing	1.39Å	1.48Å	Aromatic
C18	C19	sing	1.38Å	1.45Å	Aromatic
C18	H181	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.48Å	Aromatic
C19	H191	sing	1.08Å	1.10Å
C20	C21	sing	1.38Å	1.48Å	Aromatic
C20	S23	sing	1.76Å	1.77Å
C21	C22	doub	1.38Å	1.47Å	Aromatic
C21	H211	sing	1.08Å	1.10Å
C22	H221	sing	1.08Å	1.10Å
S23	O24	doub	1.42Å	1.44Å
S23	O25	doub	1.42Å	1.43Å
S23	N26	sing	1.66Å	1.67Å
N26	C27	sing	1.38Å	1.50Å
N26	H26N	sing	0.97Å	1.02Å
C27	S28	sing	1.74Å	1.70Å	Aromatic
C27	N31	doub	1.32Å	1.37Å	Aromatic
S28	C29	sing	1.79Å	1.70Å	Aromatic
C29	C30	doub	1.35Å	1.41Å	Aromatic
C29	H291	sing	1.08Å	1.10Å
C30	N31	sing	1.32Å	1.38Å	Aromatic
C30	H301	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C6	N7	127.4°	126.0°
O5	C6	C14	123.4°	125.9°
N7	C6	C14	109.2°	108.0°
C6	N7	C8	109.9°	111.4°
C6	N7	H71	124.5°	124.3°
C6	C14	C13	104.2°	105.0°
C6	C14	C15	126.1°	127.5°
C8	N7	H71	125.6°	124.3°
N7	C8	C9	129.5°	131.7°
N7	C8	C13	110.0°	109.2°
C9	C8	C13	120.5°	119.2°
C8	C9	C10	119.2°	120.1°
C8	C9	H91	120.0°	120.0°
C8	C13	C12	121.5°	120.3°
C8	C13	C14	106.6°	106.4°
C10	C9	H91	120.9°	119.9°
C9	C10	C11	120.5°	120.6°
C9	C10	H101	119.8°	119.7°
C11	C10	H101	119.7°	119.7°
C10	C11	C12	120.0°	120.0°
C10	C11	H111	120.0°	120.0°
C12	C11	H111	120.0°	120.0°
C11	C12	C13	118.3°	119.8°
C11	C12	H121	120.7°	120.1°
C13	C12	H121	121.0°	120.1°
C12	C13	C14	131.9°	133.3°
C13	C14	C15	129.7°	127.5°
C14	C15	N16	124.1°	120.0°
C14	C15	H151	112.6°	120.0°
N16	C15	H151	123.3°	120.0°
C15	N16	C17	126.2°	120.0°
C15	N16	H16N	106.3°	120.0°
C17	N16	H16N	106.3°	120.0°
N16	C17	C18	125.2°	120.0°
N16	C17	C22	114.9°	120.0°
C18	C17	C22	119.9°	119.9°
C17	C18	C19	120.1°	119.9°
C17	C18	H181	121.9°	120.1°
C17	C22	C21	119.8°	119.8°
C17	C22	H221	120.3°	120.1°
C19	C18	H181	118.0°	120.1°
C18	C19	C20	119.5°	120.1°
C18	C19	H191	119.2°	120.0°
C20	C19	H191	121.3°	119.9°
C19	C20	C21	121.1°	120.1°
C19	C20	S23	117.9°	120.0°
C21	C20	S23	120.9°	119.9°
C20	C21	C22	119.6°	120.1°
C20	C21	H211	120.4°	119.9°
C20	S23	O24	111.1°	105.8°
C20	S23	O25	105.0°	105.8°
C20	S23	N26	107.2°	107.4°
C22	C21	H211	120.0°	120.0°
C21	C22	H221	120.0°	120.1°
O24	S23	O25	117.6°	125.4°
O24	S23	N26	106.9°	105.7°
O25	S23	N26	108.6°	105.8°
S23	N26	C27	123.5°	120.0°
S23	N26	H26N	107.2°	120.0°
C27	N26	H26N	107.2°	120.0°
N26	C27	S28	123.1°	128.9°
N26	C27	N31	127.0°	129.0°
S28	C27	N31	109.9°	102.1°
C27	S28	C29	93.4°	97.5°
C27	N31	C30	114.6°	121.2°
S28	C29	C30	109.9°	100.7°
S28	C29	H291	132.7°	129.7°
C30	C29	H291	117.5°	129.6°
C29	C30	N31	111.9°	118.5°
C29	C30	H301	125.0°	120.8°
N31	C30	H301	123.1°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C6	N7	C14	178.2°	179.7°
O5	C6	N7	C8	178.9°	180.0°
O5	C6	N7	H71	1.1°	0.0°
O5	C6	C14	C13	179.4°	179.9°
O5	C6	C14	C15	1.7°	0.1°
C6	N7	C8	H71	180.0°	180.0°
C6	N7	C8	C9	179.9°	180.0°
C6	N7	C8	C13	1.2°	0.0°
N7	C6	C14	C13	2.3°	0.4°
N7	C6	C14	C15	176.7°	179.8°
C14	C6	N7	C8	0.7°	0.3°
C14	C6	N7	H71	179.3°	179.7°
C6	C14	C13	C8	2.9°	0.4°
C6	C14	C13	C12	176.6°	179.8°
C6	C14	C13	C15	178.9°	179.8°
C6	C14	C15	N16	10.2°	0.3°
C6	C14	C15	H151	169.8°	179.8°
N7	C8	C9	C13	178.5°	179.9°
N7	C8	C9	C10	176.0°	179.9°
N7	C8	C9	H91	3.9°	0.1°
N7	C8	C13	C12	176.9°	179.9°
N7	C8	C13	C14	2.7°	0.3°
H71	N7	C8	C9	0.1°	0.1°
H71	N7	C8	C13	178.7°	180.0°
C8	C9	C10	H91	180.0°	180.0°
C8	C9	C10	C11	1.2°	0.0°
C8	C9	C10	H101	178.8°	180.0°
C9	C8	C13	C12	1.9°	0.0°
C9	C8	C13	C14	178.5°	179.8°
C13	C8	C9	C10	2.5°	0.0°
C13	C8	C9	H91	177.5°	180.0°
C8	C13	C12	C11	0.0°	0.0°
C8	C13	C12	C14	179.5°	179.7°
C8	C13	C12	H121	180.0°	179.9°
C8	C13	C14	C15	176.0°	179.8°
C9	C10	C11	H101	180.0°	180.0°
C9	C10	C11	C12	0.6°	0.0°
C9	C10	C11	H111	179.4°	180.0°
H91	C9	C10	C11	178.8°	180.0°
H91	C9	C10	H101	1.2°	0.0°
C10	C11	C12	H111	180.0°	180.0°
C10	C11	C12	C13	1.2°	0.1°
C10	C11	C12	H121	178.8°	179.9°
H101	C10	C11	C12	179.4°	180.0°
H101	C10	C11	H111	0.6°	0.0°
C11	C12	C13	H121	180.0°	180.0°
C11	C12	C13	C14	179.5°	179.7°
H111	C11	C12	C13	178.8°	180.0°
H111	C11	C12	H121	1.2°	0.1°
C12	C13	C14	C15	4.4°	0.0°
H121	C12	C13	C14	0.5°	0.4°
C13	C14	C15	N16	168.5°	180.0°
C13	C14	C15	H151	11.5°	0.1°
C14	C15	N16	H151	180.0°	179.9°
C14	C15	N16	C17	164.2°	180.0°
C14	C15	N16	H16N	39.0°	0.1°
C15	N16	C17	H16N	125.2°	179.9°
C15	N16	C17	C18	25.5°	180.0°
C15	N16	C17	C22	154.3°	0.2°
H151	C15	N16	C17	15.8°	0.0°
H151	C15	N16	H16N	141.1°	180.0°
N16	C17	C18	C22	179.8°	179.7°
N16	C17	C18	C19	179.0°	180.0°
N16	C17	C18	H181	1.0°	0.1°
N16	C17	C22	C21	179.9°	179.7°
N16	C17	C22	H221	0.1°	0.3°
H16N	N16	C17	C18	99.7°	0.0°
H16N	N16	C17	C22	80.4°	179.7°
C17	C18	C19	H181	180.0°	179.9°
C17	C18	C19	C20	2.5°	0.0°
C17	C18	C19	H191	177.5°	180.0°
C18	C17	C22	C21	0.3°	0.5°
C18	C17	C22	H221	179.8°	180.0°
C22	C17	C18	C19	0.9°	0.2°
C22	C17	C18	H181	179.1°	179.7°
C17	C22	C21	C20	0.3°	0.6°
C17	C22	C21	H221	180.0°	179.5°
C17	C22	C21	H211	179.7°	179.7°
C18	C19	C20	H191	180.0°	180.0°
C18	C19	C20	C21	3.1°	0.0°
C18	C19	C20	S23	179.6°	179.9°
H181	C18	C19	C20	177.5°	179.9°
H181	C18	C19	H191	2.5°	0.1°
C19	C20	C21	S23	177.2°	179.9°
C19	C20	C21	C22	2.0°	0.3°
C19	C20	C21	H211	178.0°	179.9°
C19	C20	S23	O24	171.4°	157.4°
C19	C20	S23	O25	43.3°	22.5°
C19	C20	S23	N26	72.1°	90.1°
H191	C19	C20	C21	176.9°	180.0°
H191	C19	C20	S23	0.4°	0.0°
C20	C21	C22	H211	180.0°	179.8°
C20	C21	C22	H221	179.7°	180.0°
C21	C20	S23	O24	11.3°	22.6°
C21	C20	S23	O25	139.4°	157.4°
C21	C20	S23	N26	105.2°	90.0°
S23	C20	C21	C22	179.2°	179.8°
S23	C20	C21	H211	0.8°	0.0°
C20	S23	O24	O25	121.0°	123.2°
C20	S23	O24	N26	116.7°	113.7°
C20	S23	O25	N26	114.4°	113.7°
C20	S23	N26	C27	67.8°	60.0°
C20	S23	N26	H26N	57.5°	120.0°
H211	C21	C22	H221	0.3°	0.2°
O24	S23	O25	N26	121.4°	123.1°
O24	S23	N26	C27	51.4°	52.6°
O24	S23	N26	H26N	176.7°	127.4°
O25	S23	N26	C27	179.2°	172.6°
O25	S23	N26	H26N	55.5°	7.4°
S23	N26	C27	H26N	125.3°	180.0°
S23	N26	C27	S28	147.7°	180.0°
S23	N26	C27	N31	33.0°	0.3°
N26	C27	S28	N31	179.4°	179.7°
N26	C27	S28	C29	177.3°	180.0°
N26	C27	N31	C30	179.2°	179.8°
H26N	N26	C27	S28	22.4°	0.0°
H26N	N26	C27	N31	158.3°	179.7°
C27	S28	C29	C30	4.3°	0.0°
C27	S28	C29	H291	175.7°	180.0°
S28	C27	N31	C30	1.5°	0.4°
N31	C27	S28	C29	3.3°	0.3°
C27	N31	C30	C29	1.8°	0.5°
C27	N31	C30	H301	178.2°	179.7°
S28	C29	C30	H291	180.0°	180.0°
S28	C29	C30	N31	4.2°	0.2°
S28	C29	C30	H301	175.8°	180.0°
C29	C30	N31	H301	180.0°	179.8°
H291	C29	C30	N31	175.8°	179.8°
H291	C29	C30	H301	4.2°	0.0°

Definition date:	2001-11-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1KE8