0KD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	S3	sing	1.76Å	1.71Å	Aromatic
C2	C1	doub	1.33Å	1.37Å	Aromatic
S3	C4	sing	1.71Å	1.73Å	Aromatic
C1	C5	sing	1.44Å	1.43Å	Aromatic
C4	C5	doub	1.35Å	1.39Å	Aromatic
C5	C6	sing	1.47Å	1.45Å
C6	N7	sing	1.37Å	1.36Å	Aromatic
C6	N10	doub	1.31Å	1.30Å	Aromatic
N7	C8	sing	1.38Å	1.37Å	Aromatic
N10	C9	sing	1.34Å	1.43Å	Aromatic
C8	N11	doub	1.32Å	1.35Å	Aromatic
C8	C9	sing	1.41Å	1.42Å	Aromatic
N11	C12	sing	1.32Å	1.35Å	Aromatic
C9	C14	doub	1.41Å	1.42Å	Aromatic
C12	C13	doub	1.38Å	1.43Å	Aromatic
C14	C13	sing	1.40Å	1.43Å	Aromatic
C14	C15	sing	1.48Å	1.51Å
C18	C19	doub	1.38Å	1.43Å	Aromatic
C18	C17	sing	1.39Å	1.45Å	Aromatic
N16	C15	sing	1.35Å	1.41Å
N16	C17	sing	1.40Å	1.44Å
C15	O23	doub	1.22Å	1.23Å
C19	C20	sing	1.38Å	1.42Å	Aromatic
C17	C22	doub	1.39Å	1.45Å	Aromatic
C20	N21	doub	1.32Å	1.36Å	Aromatic
C22	N21	sing	1.32Å	1.37Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
N7	H4	sing	0.97Å	1.00Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
N16	H8	sing	0.97Å	1.00Å
C18	H9	sing	1.08Å	1.08Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S3	C2	C1	112.9°	110.3°
C2	S3	C4	91.2°	92.4°
S3	C2	H2	123.6°	124.8°
C2	C1	C5	112.5°	113.0°
C2	C1	H1	123.7°	123.5°
C1	C2	H2	123.5°	124.8°
S3	C4	C5	112.5°	111.0°
S3	C4	H3	123.8°	124.6°
C1	C5	C4	110.9°	113.4°
C1	C5	C6	126.2°	123.3°
C5	C1	H1	123.7°	123.5°
C4	C5	C6	122.9°	123.4°
C5	C4	H3	123.8°	124.5°
C5	C6	N7	123.4°	125.1°
C5	C6	N10	122.7°	125.2°
N7	C6	N10	113.9°	109.7°
C6	N7	C8	107.9°	107.1°
C6	N7	H4	126.0°	126.4°
C6	N10	C9	104.5°	109.6°
N7	C8	N11	126.3°	133.6°
N7	C8	C9	105.4°	106.0°
C8	N7	H4	126.1°	126.5°
N10	C9	C8	108.3°	107.6°
N10	C9	C14	133.0°	133.7°
N11	C8	C9	128.3°	120.5°
C8	N11	C12	112.8°	122.0°
C8	C9	C14	118.7°	118.8°
N11	C12	C13	124.7°	121.6°
N11	C12	H6	117.6°	119.2°
C9	C14	C13	114.0°	117.8°
C9	C14	C15	127.0°	121.1°
C12	C13	C14	121.5°	119.4°
C13	C12	H6	117.6°	119.2°
C12	C13	H7	119.2°	120.3°
C13	C14	C15	119.0°	121.1°
C14	C13	H7	119.3°	120.3°
C14	C15	N16	117.3°	120.0°
C14	C15	O23	118.8°	120.0°
C19	C18	C17	119.3°	118.4°
C18	C19	C20	118.6°	119.2°
C19	C18	H9	120.3°	120.8°
C18	C19	H10	120.7°	120.3°
C18	C17	N16	118.9°	120.4°
C18	C17	C22	116.5°	119.0°
C17	C18	H9	120.4°	120.8°
C15	N16	C17	127.0°	120.0°
N16	C15	O23	124.0°	120.0°
C15	N16	H8	116.4°	120.0°
N16	C17	C22	124.6°	120.6°
C17	N16	H8	116.5°	119.9°
C19	C20	N21	123.1°	120.9°
C20	C19	H10	120.7°	120.4°
C19	C20	H11	118.4°	119.5°
C17	C22	N21	123.4°	120.7°
C17	C22	H12	118.3°	119.7°
C20	N21	C22	119.1°	121.8°
N21	C20	H11	118.4°	119.5°
N21	C22	H12	118.3°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S3	C2	C1	H2	180.0°	180.0°
S3	C2	C1	C5	0.1°	0.0°
C2	S3	C4	C5	0.2°	0.0°
S3	C2	C1	H1	179.9°	179.8°
C2	S3	C4	H3	179.7°	180.0°
C1	C2	S3	C4	0.1°	0.0°
C2	C1	C5	H1	180.0°	179.8°
C2	C1	C5	C4	0.3°	0.0°
C2	C1	C5	C6	180.0°	179.8°
S3	C4	C5	C1	0.3°	0.0°
S3	C4	C5	H3	180.0°	180.0°
S3	C4	C5	C6	179.9°	179.7°
C4	S3	C2	H2	179.9°	180.0°
C1	C5	C4	C6	179.8°	179.7°
C1	C5	C6	N7	0.9°	180.0°
C1	C5	C6	N10	179.8°	0.2°
C5	C1	C2	H2	179.9°	180.0°
C1	C5	C4	H3	179.7°	180.0°
C4	C5	C6	N7	179.4°	0.3°
C4	C5	C6	N10	0.5°	179.5°
C4	C5	C1	H1	179.7°	179.8°
C5	C6	N7	N10	179.0°	179.8°
C5	C6	N7	C8	179.0°	180.0°
C5	C6	N10	C9	179.2°	179.8°
C6	C5	C1	H1	0.0°	0.1°
C6	C5	C4	H3	0.1°	0.3°
C5	C6	N7	H4	1.0°	0.1°
C6	N7	C8	H4	180.0°	180.0°
N7	C6	N10	C9	0.1°	0.4°
C6	N7	C8	N11	179.8°	180.0°
C6	N7	C8	C9	0.1°	0.0°
N10	C6	N7	C8	0.0°	0.3°
C6	N10	C9	C8	0.2°	0.4°
C6	N10	C9	C14	179.9°	179.9°
N10	C6	N7	H4	180.0°	179.7°
N7	C8	C9	N10	0.2°	0.2°
N7	C8	N11	C9	180.0°	180.0°
N7	C8	N11	C12	179.8°	180.0°
N7	C8	C9	C14	179.9°	180.0°
N10	C9	C8	N11	179.8°	179.8°
N10	C9	C8	C14	179.7°	179.8°
N10	C9	C14	C13	179.5°	179.7°
N10	C9	C14	C15	1.1°	0.3°
N11	C8	C9	C14	0.0°	0.0°
C8	N11	C12	C13	0.2°	0.1°
N11	C8	N7	H4	0.2°	0.0°
C8	N11	C12	H6	179.8°	180.0°
C9	C8	N11	C12	0.2°	0.0°
C8	C9	C14	C13	0.1°	0.0°
C8	C9	C14	C15	179.3°	180.0°
C9	C8	N7	H4	179.9°	180.0°
N11	C12	C13	H6	180.0°	179.9°
N11	C12	C13	C14	0.0°	0.1°
N11	C12	C13	H7	180.0°	180.0°
C9	C14	C13	C12	0.2°	0.0°
C9	C14	C13	C15	179.5°	180.0°
C9	C14	C15	N16	1.0°	180.0°
C9	C14	C15	O23	180.0°	0.0°
C9	C14	C13	H7	179.8°	180.0°
C12	C13	C14	H7	180.0°	180.0°
C12	C13	C14	C15	179.3°	180.0°
C13	C14	C15	N16	178.4°	0.0°
C13	C14	C15	O23	0.6°	180.0°
C14	C13	C12	H6	180.0°	180.0°
C14	C15	N16	O23	179.0°	179.9°
C14	C15	N16	C17	178.0°	175.3°
C15	C14	C13	H7	0.7°	0.0°
C14	C15	N16	H8	2.0°	4.6°
C19	C18	C17	H9	180.0°	180.0°
C19	C18	C17	N16	179.2°	180.0°
C18	C19	C20	H10	180.0°	180.0°
C19	C18	C17	C22	0.1°	0.3°
C18	C19	C20	N21	0.0°	0.0°
C18	C19	C20	H11	180.0°	180.0°
C18	C17	N16	C15	158.0°	35.3°
C18	C17	N16	C22	179.1°	179.7°
C17	C18	C19	C20	0.0°	0.0°
C18	C17	C22	N21	0.2°	0.5°
C18	C17	N16	H8	21.9°	144.8°
C17	C18	C19	H10	180.0°	180.0°
C18	C17	C22	H12	179.8°	179.7°
C15	N16	C17	H8	180.0°	179.9°
C15	N16	C17	C22	21.1°	145.0°
C17	N16	C15	O23	1.1°	4.8°
N16	C17	C22	N21	179.3°	179.8°
N16	C17	C18	H9	0.8°	0.0°
N16	C17	C22	H12	0.7°	0.0°
O23	C15	N16	H8	178.9°	175.3°
C19	C20	N21	H11	180.0°	180.0°
C19	C20	N21	C22	0.1°	0.2°
C20	C19	C18	H9	180.0°	180.0°
C17	C22	N21	C20	0.1°	0.5°
C17	C22	N21	H12	180.0°	179.8°
C22	C17	N16	H8	159.0°	34.9°
C22	C17	C18	H9	179.9°	179.8°
N21	C20	C19	H10	180.0°	180.0°
C20	N21	C22	H12	179.8°	179.7°
C22	N21	C20	H11	179.9°	179.8°
H1	C1	C2	H2	0.1°	0.2°
H6	C12	C13	H7	0.0°	0.0°
H9	C18	C19	H10	0.0°	0.0°
H10	C19	C20	H11	0.0°	0.0°

Definition date:	2012-02-01
Last modified:	2012-02-10
Release status:	REL
Processing site:	PDBJ
Derived from:	4DIT