B3B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	S16	sing	1.76Å	1.74Å	Aromatic
C15	C14	doub	1.35Å	1.41Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
S16	C12	sing	1.76Å	1.72Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C14	C17	sing	1.48Å	1.48Å
C14	N13	sing	1.33Å	1.37Å	Aromatic
C17	C22	doub	1.39Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C12	N13	doub	1.30Å	1.34Å	Aromatic
C12	N11	sing	1.38Å	1.34Å
C22	C21	sing	1.38Å	1.39Å	Aromatic
N10	N11	sing	1.40Å	1.31Å
N10	C9	doub	1.30Å	1.25Å
C6	C9	sing	1.47Å	1.48Å
C6	C5	sing	1.41Å	1.39Å	Aromatic
C4	C5	doub	1.40Å	1.40Å	Aromatic
C5	C7	sing	1.47Å	1.50Å
C7	O8	doub	1.21Å	1.23Å
C7	H1	sing	1.08Å	1.08Å
C1	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
N11	H7	sing	0.97Å	1.00Å
C15	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S16	C15	C14	107.1°	108.3°
C15	S16	C12	92.1°	90.0°
S16	C15	H8	126.5°	125.8°
C15	C14	C17	124.0°	122.4°
C15	C14	N13	116.1°	115.4°
C14	C15	H8	126.5°	125.9°
C19	C18	C17	119.1°	119.9°
C18	C19	C20	120.3°	120.1°
C19	C18	H9	120.4°	120.1°
C18	C19	H10	119.9°	119.9°
C18	C17	C14	118.7°	120.1°
C18	C17	C22	121.1°	119.8°
C17	C18	H9	120.5°	120.1°
C19	C20	C21	120.1°	120.3°
C20	C19	H10	119.8°	120.0°
C19	C20	H11	119.9°	119.8°
S16	C12	N13	112.8°	109.4°
S16	C12	N11	124.1°	125.3°
C1	C2	C3	119.6°	120.5°
C2	C1	C6	120.3°	120.0°
C2	C1	H2	119.8°	120.0°
C1	C2	H3	120.2°	119.7°
C2	C3	C4	119.8°	120.5°
C3	C2	H3	120.2°	119.7°
C2	C3	H4	120.1°	119.7°
C17	C14	N13	119.8°	122.3°
C14	C17	C22	120.1°	120.1°
C14	N13	C12	112.0°	117.0°
C17	C22	C21	119.5°	119.9°
C17	C22	H13	120.3°	120.1°
C20	C21	C22	119.8°	120.1°
C21	C20	H11	119.9°	119.9°
C20	C21	H12	120.1°	119.9°
C1	C6	C9	118.2°	120.3°
C1	C6	C5	120.6°	119.5°
C6	C1	H2	119.8°	120.0°
C3	C4	C5	121.4°	120.0°
C4	C3	H4	120.1°	119.8°
C3	C4	H5	119.3°	120.0°
N13	C12	N11	123.1°	125.3°
C12	N11	N10	117.3°	120.0°
C12	N11	H7	121.3°	120.0°
C22	C21	H12	120.1°	120.0°
C21	C22	H13	120.2°	120.0°
N11	N10	C9	119.5°	120.0°
N10	N11	H7	121.3°	120.0°
N10	C9	C6	118.9°	120.0°
N10	C9	H6	120.6°	120.0°
C9	C6	C5	121.2°	120.3°
C6	C9	H6	120.6°	120.0°
C6	C5	C4	118.4°	119.4°
C6	C5	C7	124.1°	120.3°
C4	C5	C7	117.5°	120.3°
C5	C4	H5	119.3°	120.0°
C5	C7	O8	125.3°	120.0°
C5	C7	H1	117.4°	120.0°
O8	C7	H1	117.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S16	C15	C14	H8	180.0°	179.7°
S16	C15	C14	C17	177.7°	179.8°
S16	C15	C14	N13	0.9°	0.3°
C15	S16	C12	N13	0.3°	0.3°
C15	S16	C12	N11	179.0°	179.9°
C15	C14	C17	C18	34.2°	0.3°
C14	C15	S16	C12	0.3°	0.3°
C15	C14	C17	N13	176.7°	180.0°
C15	C14	C17	C22	149.1°	180.0°
C15	C14	N13	C12	1.2°	0.0°
C19	C18	C17	H9	180.0°	180.0°
C18	C19	C20	H10	180.0°	179.9°
C19	C18	C17	C14	178.7°	180.0°
C19	C18	C17	C22	2.1°	0.3°
C18	C19	C20	C21	0.2°	0.1°
C18	C19	C20	H11	179.8°	180.0°
C17	C18	C19	C20	0.8°	0.0°
C18	C17	C14	C22	176.7°	179.7°
C18	C17	C14	N13	142.6°	179.7°
C18	C17	C22	C21	2.3°	0.6°
C17	C18	C19	H10	179.2°	180.0°
C18	C17	C22	H13	177.7°	179.7°
C19	C20	C21	H11	180.0°	179.9°
C19	C20	C21	C22	0.1°	0.2°
C20	C19	C18	H9	179.2°	179.9°
C19	C20	C21	H12	179.9°	180.0°
S16	C12	N13	C14	0.9°	0.2°
S16	C12	N13	N11	178.7°	179.8°
S16	C12	N11	N10	18.5°	0.3°
S16	C12	N11	H7	161.5°	179.7°
C12	S16	C15	H8	179.7°	180.0°
C1	C2	C3	H3	180.0°	180.0°
C2	C1	C6	H2	180.0°	179.9°
C1	C2	C3	C4	0.6°	0.3°
C2	C1	C6	C9	179.6°	179.9°
C2	C1	C6	C5	0.5°	0.0°
C1	C2	C3	H4	179.4°	179.9°
C3	C2	C1	C6	0.1°	0.0°
C2	C3	C4	H4	180.0°	179.7°
C2	C3	C4	C5	1.1°	0.6°
C3	C2	C1	H2	179.8°	179.9°
C2	C3	C4	H5	178.9°	180.0°
C17	C14	N13	C12	178.2°	180.0°
C14	C17	C22	C21	179.0°	179.8°
C17	C14	C15	H8	2.2°	0.1°
C14	C17	C18	H9	1.3°	0.1°
C14	C17	C22	H13	1.0°	0.0°
N13	C14	C17	C22	34.2°	0.0°
C14	N13	C12	N11	179.6°	180.0°
N13	C14	C15	H8	179.1°	180.0°
C17	C22	C21	C20	1.3°	0.5°
C17	C22	C21	H13	180.0°	179.7°
C22	C17	C18	H9	178.0°	179.8°
C17	C22	C21	H12	178.7°	179.7°
C20	C21	C22	H12	180.0°	179.8°
C21	C20	C19	H10	179.8°	180.0°
C20	C21	C22	H13	178.7°	179.7°
C1	C6	C9	N10	30.0°	174.5°
C1	C6	C9	C5	179.1°	179.9°
C1	C6	C5	C4	0.1°	0.3°
C1	C6	C5	C7	179.2°	180.0°
C6	C1	C2	H3	179.9°	180.0°
C1	C6	C9	H6	150.0°	5.4°
C3	C4	C5	C6	0.7°	0.6°
C3	C4	C5	H5	180.0°	179.5°
C3	C4	C5	C7	180.0°	179.7°
C4	C3	C2	H3	179.4°	179.7°
N13	C12	N11	N10	160.1°	180.0°
N13	C12	N11	H7	19.9°	0.0°
C12	N11	N10	H7	180.0°	179.9°
C12	N11	N10	C9	169.3°	180.0°
C22	C21	C20	H11	179.9°	179.7°
N11	N10	C9	C6	178.3°	180.0°
N11	N10	C9	H6	1.6°	0.1°
N10	C9	C6	H6	180.0°	179.9°
N10	C9	C6	C5	149.0°	5.6°
C9	N10	N11	H7	10.7°	0.1°
C9	C6	C5	C4	179.1°	179.8°
C9	C6	C5	C7	0.1°	0.1°
C9	C6	C1	H2	0.4°	0.0°
C6	C5	C4	C7	179.3°	179.7°
C6	C5	C7	O8	20.7°	174.9°
C6	C5	C7	H1	159.3°	4.9°
C5	C6	C1	H2	179.5°	179.9°
C6	C5	C4	H5	179.3°	180.0°
C5	C6	C9	H6	30.9°	174.5°
C4	C5	C7	O8	160.1°	5.4°
C4	C5	C7	H1	20.0°	174.8°
C5	C4	C3	H4	178.9°	179.8°
C5	C7	O8	H1	180.0°	179.8°
C7	C5	C4	H5	0.0°	0.3°
H2	C1	C2	H3	0.2°	0.1°
H3	C2	C3	H4	0.7°	0.0°
H4	C3	C4	H5	1.1°	0.3°
H9	C18	C19	H10	0.8°	0.0°
H10	C19	C20	H11	0.2°	0.1°
H11	C20	C21	H12	0.1°	0.1°
H12	C21	C22	H13	1.3°	0.0°

Release date:	2014-07-23
Definition date:	2013-08-01
Last modified:	2014-07-18
Release status:	REL
Processing site:	PDBJ
Derived from:	4LS0