3X2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C23	doub	1.38Å	1.39Å	Aromatic
C22	C21	sing	1.38Å	1.39Å	Aromatic
C23	C18	sing	1.39Å	1.38Å	Aromatic
C16	S17	sing	1.76Å	1.73Å	Aromatic
C16	C15	doub	1.35Å	1.41Å	Aromatic
S17	C13	sing	1.76Å	1.72Å	Aromatic
C21	C20	doub	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.40Å	Aromatic
C18	C15	sing	1.48Å	1.49Å
C18	C19	doub	1.39Å	1.39Å	Aromatic
C15	N14	sing	1.33Å	1.38Å	Aromatic
C4	C5	sing	1.40Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C19	CL1	sing	1.74Å	1.79Å
C13	N14	doub	1.30Å	1.35Å	Aromatic
C13	N12	sing	1.39Å	1.35Å
C5	C10	sing	1.47Å	1.48Å
C5	C6	doub	1.41Å	1.49Å	Aromatic
N11	N12	sing	1.40Å	1.32Å
N11	C10	doub	1.30Å	1.25Å
C1	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.47Å	1.51Å
C7	O8	doub	1.22Å	1.25Å
C7	O9	sing	1.35Å	1.25Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
O9	H5	sing	0.97Å	0.95Å
C10	H6	sing	1.08Å	1.08Å
N12	H7	sing	0.97Å	1.00Å
C16	H8	sing	1.08Å	1.08Å
C20	H9	sing	1.08Å	1.08Å
C21	H10	sing	1.08Å	1.08Å
C22	H11	sing	1.08Å	1.08Å
C23	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C22	C21	121.0°	120.1°
C22	C23	C18	119.9°	119.9°
C23	C22	H11	119.5°	120.0°
C22	C23	H12	120.0°	120.1°
C22	C21	C20	119.0°	120.3°
C22	C21	H10	120.5°	119.9°
C21	C22	H11	119.5°	119.9°
C23	C18	C15	117.0°	120.1°
C23	C18	C19	119.3°	119.8°
C18	C23	H12	120.0°	120.0°
S17	C16	C15	108.0°	108.2°
C16	S17	C13	91.9°	90.0°
S17	C16	H8	126.0°	125.9°
C16	C15	C18	121.5°	122.3°
C16	C15	N14	115.2°	115.4°
C15	C16	H8	126.0°	125.8°
S17	C13	N14	112.9°	109.4°
S17	C13	N12	123.0°	125.2°
C21	C20	C19	120.0°	120.1°
C21	C20	H9	120.0°	119.9°
C20	C21	H10	120.5°	119.9°
C4	C3	C2	120.5°	120.5°
C3	C4	C5	120.5°	120.0°
C4	C3	H3	119.8°	119.8°
C3	C4	H4	119.8°	120.0°
C3	C2	C1	121.3°	120.5°
C3	C2	H2	119.4°	119.8°
C2	C3	H3	119.7°	119.7°
C15	C18	C19	123.7°	120.1°
C18	C15	N14	123.3°	122.3°
C18	C19	C20	120.7°	119.8°
C18	C19	CL1	121.3°	120.1°
C15	N14	C13	111.9°	117.0°
C4	C5	C10	118.9°	120.2°
C4	C5	C6	119.1°	119.5°
C5	C4	H4	119.8°	120.1°
C2	C1	C6	120.5°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	H2	119.4°	119.7°
C20	C19	CL1	118.0°	120.1°
C19	C20	H9	120.0°	120.0°
N14	C13	N12	124.0°	125.3°
C13	N12	N11	118.4°	120.1°
C13	N12	H7	120.8°	119.9°
C10	C5	C6	122.0°	120.2°
C5	C10	N11	119.5°	120.0°
C5	C10	H6	120.3°	120.0°
C5	C6	C1	118.1°	119.5°
C5	C6	C7	123.3°	120.2°
N12	N11	C10	120.4°	120.0°
N11	N12	H7	120.8°	120.0°
N11	C10	H6	120.2°	120.0°
C1	C6	C7	118.5°	120.2°
C6	C1	H1	119.7°	120.0°
C6	C7	O8	121.7°	120.0°
C6	C7	O9	117.7°	120.0°
O8	C7	O9	120.5°	119.9°
C7	O9	H5	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C22	C21	H11	180.0°	179.4°
C22	C23	C18	H12	180.0°	179.5°
C23	C22	C21	C20	0.5°	0.3°
C22	C23	C18	C15	179.5°	179.7°
C22	C23	C18	C19	0.7°	0.5°
C23	C22	C21	H10	179.5°	179.7°
C21	C22	C23	C18	0.0°	0.6°
C22	C21	C20	H10	180.0°	179.9°
C22	C21	C20	C19	0.3°	0.0°
C22	C21	C20	H9	179.7°	180.0°
C21	C22	C23	H12	179.9°	180.0°
C23	C18	C15	C16	52.6°	0.3°
C23	C18	C15	C19	178.7°	179.7°
C23	C18	C15	N14	126.7°	179.7°
C23	C18	C19	C20	0.9°	0.2°
C23	C18	C19	CL1	179.4°	179.8°
C18	C23	C22	H11	179.9°	180.0°
S17	C16	C15	H8	180.0°	179.7°
S17	C16	C15	C18	179.3°	179.8°
S17	C16	C15	N14	0.0°	0.2°
C16	S17	C13	N14	0.1°	0.3°
C16	S17	C13	N12	179.6°	180.0°
C15	C16	S17	C13	0.0°	0.3°
C16	C15	C18	N14	179.2°	180.0°
C16	C15	C18	C19	128.8°	180.0°
C16	C15	N14	C13	0.1°	0.1°
S17	C13	N14	C15	0.1°	0.3°
S17	C13	N14	N12	179.5°	179.7°
S17	C13	N12	N11	17.7°	0.3°
S17	C13	N12	H7	162.2°	179.7°
C13	S17	C16	H8	180.0°	180.0°
C21	C20	C19	C18	0.3°	0.0°
C21	C20	C19	H9	180.0°	180.0°
C21	C20	C19	CL1	179.9°	180.0°
C20	C21	C22	H11	179.5°	179.8°
C4	C3	C2	H3	180.0°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C4	C3	C2	C1	0.3°	0.0°
C3	C4	C5	C10	179.2°	180.0°
C3	C4	C5	C6	0.6°	0.0°
C4	C3	C2	H2	179.7°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C6	0.3°	0.0°
C3	C2	C1	H1	179.7°	179.7°
C2	C3	C4	H4	179.9°	180.0°
C15	C18	C19	C20	179.5°	180.0°
C15	C18	C19	CL1	0.8°	0.0°
C18	C15	N14	C13	179.4°	179.9°
C18	C15	C16	H8	0.7°	0.1°
C15	C18	C23	H12	0.5°	0.3°
C19	C18	C15	N14	52.0°	0.0°
C18	C19	C20	CL1	179.7°	180.0°
C18	C19	C20	H9	179.6°	180.0°
C19	C18	C23	H12	179.3°	180.0°
C15	N14	C13	N12	179.6°	180.0°
N14	C15	C16	H8	179.9°	179.9°
C4	C5	C10	C6	178.6°	180.0°
C4	C5	C10	N11	66.7°	174.1°
C4	C5	C6	C1	1.1°	0.0°
C4	C5	C6	C7	179.7°	179.7°
C5	C4	C3	H3	179.9°	180.0°
C4	C5	C10	H6	113.3°	5.9°
C2	C1	C6	C5	1.0°	0.0°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	C7	179.6°	179.7°
C1	C2	C3	H3	179.7°	179.9°
C19	C20	C21	H10	179.6°	180.0°
CL1	C19	C20	H9	0.1°	0.0°
N14	C13	N12	N11	161.7°	180.0°
N14	C13	N12	H7	18.3°	0.1°
C13	N12	N11	H7	180.0°	179.9°
C13	N12	N11	C10	142.0°	180.0°
C5	C10	N11	N12	179.5°	180.0°
C5	C10	N11	H6	180.0°	180.0°
C10	C5	C6	C1	179.7°	180.0°
C10	C5	C6	C7	1.7°	0.3°
C10	C5	C4	H4	0.8°	0.0°
C6	C5	C10	N11	114.7°	5.9°
C5	C6	C1	C7	178.7°	179.7°
C5	C6	C7	O8	21.5°	54.0°
C5	C6	C7	O9	159.1°	126.0°
C5	C6	C1	H1	179.0°	179.7°
C6	C5	C4	H4	179.4°	180.0°
C6	C5	C10	H6	65.2°	174.1°
N12	N11	C10	H6	0.5°	0.0°
C10	N11	N12	H7	38.0°	0.0°
C1	C6	C7	O8	159.9°	125.7°
C1	C6	C7	O9	19.5°	54.3°
C6	C1	C2	H2	179.7°	180.0°
C6	C7	O8	O9	179.4°	180.0°
C7	C6	C1	H1	0.4°	0.0°
C6	C7	O9	H5	179.4°	180.0°
O8	C7	O9	H5	0.0°	0.0°
H1	C1	C2	H2	0.3°	0.3°
H2	C2	C3	H3	0.3°	0.0°
H3	C3	C4	H4	0.1°	0.0°
H9	C20	C21	H10	0.3°	0.0°
H10	C21	C22	H11	0.5°	0.3°
H11	C22	C23	H12	0.1°	0.5°

Release date:	2014-07-23
Definition date:	2013-08-01
Last modified:	2014-07-18
Release status:	REL
Processing site:	PDBJ
Derived from:	4LS1