47D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C15	doub	1.41Å	1.39Å	Aromatic
C1	C10	sing	1.40Å	1.39Å	Aromatic
C1	N	sing	1.39Å	1.34Å
N	C2	doub	1.30Å	1.27Å
C2	S	sing	1.70Å	1.78Å
C2	C3	sing	1.50Å	1.52Å
C3	N2	sing	1.46Å	1.45Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
N2	C9	sing	1.40Å	1.36Å
N2	C4	sing	1.42Å	1.36Å
C4	O1	doub	1.23Å	1.24Å
C4	N3	sing	1.41Å	1.30Å
N3	C7	sing	1.38Å	1.34Å
N3	C5	sing	1.46Å	1.47Å
C5	C6	sing	1.50Å	1.52Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	O3	doub	1.22Å	1.23Å
C6	O2	sing	1.36Å	1.32Å
O2	HO2	sing	0.98Å	0.95Å
C7	C8	doub	1.33Å	1.34Å
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.48Å	1.47Å
C8	H8	sing	1.08Å	1.08Å
C9	O4	doub	1.23Å	1.24Å
S	C10	sing	1.72Å	1.76Å
C10	C12	doub	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.40Å	1.38Å	Aromatic
C12	H12	sing	1.09Å	1.08Å
C13	C14	doub	1.39Å	1.40Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C14	CL	sing	1.72Å	1.73Å
C14	C15	sing	1.40Å	1.38Å	Aromatic
C15	H15	sing	1.09Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C1	C10	120.0°	118.6°
C15	C1	N	129.6°	126.2°
C1	C15	C14	115.9°	119.8°
C1	C15	H15	122.1°	119.4°
C10	C1	N	110.1°	115.2°
C1	C10	S	114.0°	109.1°
C1	C10	C12	123.0°	121.9°
C1	N	C2	116.3°	108.7°
N	C2	S	115.1°	118.0°
N	C2	C3	124.2°	123.5°
S	C2	C3	120.4°	118.5°
C2	S	C10	84.6°	89.0°
C2	C3	N2	109.4°	112.0°
C2	C3	H31	109.5°	110.6°
C2	C3	H32	109.5°	111.1°
N2	C3	H31	109.5°	107.9°
N2	C3	H32	109.5°	107.8°
C3	N2	C9	117.0°	117.3°
C3	N2	C4	121.8°	117.3°
H31	C3	H32	109.5°	107.3°
C9	N2	C4	121.1°	125.4°
N2	C9	C8	115.2°	115.0°
N2	C9	O4	121.4°	126.0°
N2	C4	O1	117.6°	122.4°
N2	C4	N3	122.2°	114.5°
O1	C4	N3	120.2°	123.1°
C4	N3	C7	120.6°	122.2°
C4	N3	C5	121.5°	118.9°
C7	N3	C5	117.8°	118.9°
N3	C7	C8	121.6°	123.2°
N3	C7	H7	119.2°	116.4°
N3	C5	C6	109.7°	108.6°
N3	C5	H51	109.4°	109.0°
N3	C5	H52	109.4°	109.0°
C6	C5	H51	109.4°	109.7°
C6	C5	H52	109.4°	109.9°
C5	C6	O3	124.9°	126.5°
C5	C6	O2	111.2°	110.0°
H51	C5	H52	109.7°	110.6°
O3	C6	O2	123.8°	123.6°
C6	O2	HO2	109.5°	111.9°
C8	C7	H7	119.2°	120.4°
C7	C8	C9	119.3°	119.7°
C7	C8	H8	120.4°	121.7°
C9	C8	H8	120.3°	118.6°
C8	C9	O4	123.4°	119.0°
S	C10	C12	123.0°	129.0°
C10	C12	C13	117.5°	118.3°
C10	C12	H12	121.3°	121.3°
C13	C12	H12	121.3°	120.4°
C12	C13	C14	118.5°	120.9°
C12	C13	H13	120.7°	118.6°
C14	C13	H13	120.8°	120.5°
C13	C14	CL	116.7°	119.8°
C13	C14	C15	124.4°	120.5°
CL	C14	C15	118.7°	119.6°
C14	C15	H15	122.1°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C1	C10	N	174.3°	180.0°
C15	C1	N	C2	174.0°	180.0°
C15	C1	C10	S	175.1°	180.0°
C15	C1	C10	C12	5.9°	0.1°
C1	C15	C14	C13	10.4°	0.0°
C1	C15	C14	CL	174.8°	180.0°
C1	C15	C14	H15	180.0°	179.9°
C10	C1	N	C2	0.4°	0.0°
C1	C10	S	C2	0.7°	0.0°
C1	C10	S	C12	179.0°	180.0°
C1	C10	C12	C13	0.4°	0.0°
C1	C10	C12	H12	179.5°	180.0°
C10	C1	C15	C14	10.3°	0.1°
C10	C1	C15	H15	169.7°	180.0°
C1	N	C2	S	0.1°	0.0°
C1	N	C2	C3	174.1°	179.9°
N	C1	C10	S	0.8°	0.0°
N	C1	C10	C12	179.8°	180.0°
N	C1	C15	C14	176.7°	180.0°
N	C1	C15	H15	3.3°	0.0°
N	C2	S	C3	174.2°	179.9°
N	C2	C3	N2	169.7°	45.0°
N	C2	C3	H31	70.3°	75.4°
N	C2	C3	H32	49.7°	165.5°
N	C2	S	C10	0.5°	0.0°
S	C2	C3	N2	3.9°	134.9°
S	C2	C3	H31	116.1°	104.7°
S	C2	C3	H32	123.9°	14.4°
C2	S	C10	C12	179.8°	180.0°
C2	C3	N2	H31	120.0°	122.0°
C2	C3	N2	H32	120.0°	122.5°
C2	C3	H31	H32	120.0°	121.3°
C2	C3	N2	C9	87.3°	90.0°
C2	C3	N2	C4	90.2°	90.0°
C3	C2	S	C10	174.7°	179.9°
N2	C3	H31	H32	120.0°	115.9°
C3	N2	C9	C4	177.5°	179.9°
C3	N2	C4	O1	3.2°	0.6°
C3	N2	C4	N3	176.9°	179.5°
C3	N2	C9	C8	176.5°	179.4°
C3	N2	C9	O4	1.9°	0.8°
H31	C3	N2	C9	32.7°	148.0°
H31	C3	N2	C4	149.9°	32.0°
H32	C3	N2	C9	152.7°	32.5°
H32	C3	N2	C4	29.9°	147.6°
C9	N2	C4	O1	179.4°	179.4°
C9	N2	C4	N3	0.4°	0.5°
N2	C9	C8	C7	1.0°	0.3°
N2	C9	C8	O4	178.4°	179.9°
N2	C9	C8	H8	179.0°	179.7°
N2	C4	O1	N3	179.9°	179.9°
N2	C4	N3	C7	0.2°	0.1°
N2	C4	N3	C5	175.9°	179.9°
C4	N2	C9	C8	1.0°	0.6°
C4	N2	C9	O4	179.4°	179.3°
O1	C4	N3	C7	179.9°	179.8°
O1	C4	N3	C5	4.3°	0.2°
C4	N3	C7	C5	175.8°	179.9°
C4	N3	C5	C6	73.5°	90.0°
C4	N3	C5	H51	166.6°	150.5°
C4	N3	C5	H52	46.5°	29.7°
C4	N3	C7	C8	0.2°	0.1°
C4	N3	C7	H7	179.8°	180.0°
C7	N3	C5	C6	102.3°	90.1°
C7	N3	C5	H51	17.7°	29.4°
C7	N3	C5	H52	137.8°	150.2°
N3	C7	C8	H7	180.0°	179.9°
N3	C7	C8	C9	0.4°	0.0°
N3	C7	C8	H8	179.6°	180.0°
N3	C5	C6	H51	120.0°	119.0°
N3	C5	C6	H52	119.9°	119.2°
N3	C5	H51	H52	119.9°	119.9°
N3	C5	C6	O3	5.2°	0.9°
N3	C5	C6	O2	172.8°	179.0°
C5	N3	C7	C8	176.0°	179.8°
C5	N3	C7	H7	4.0°	0.1°
C6	C5	H51	H52	119.9°	121.3°
C5	C6	O3	O2	177.8°	179.9°
C5	C6	O2	HO2	178.0°	180.0°
H51	C5	C6	O3	114.8°	120.0°
H51	C5	C6	O2	67.2°	60.0°
H52	C5	C6	O3	125.1°	118.3°
H52	C5	C6	O2	52.9°	61.8°
O3	C6	O2	HO2	0.0°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	O4	179.4°	179.6°
H7	C7	C8	C9	179.6°	180.0°
H7	C7	C8	H8	0.4°	0.0°
H8	C8	C9	O4	0.7°	0.4°
S	C10	C12	C13	179.4°	180.0°
S	C10	C12	H12	0.6°	0.1°
C10	C12	C13	H12	180.0°	179.9°
C10	C12	C13	C14	0.0°	0.0°
C10	C12	C13	H13	180.0°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	CL	179.7°	179.9°
C12	C13	C14	C15	5.3°	0.0°
H12	C12	C13	C14	180.0°	179.9°
H12	C12	C13	H13	0.0°	0.1°
C13	C14	CL	C15	175.3°	179.9°
C13	C14	C15	H15	169.6°	180.0°
H13	C13	C14	CL	0.2°	0.1°
H13	C13	C14	C15	174.7°	180.0°
CL	C14	C15	H15	5.3°	0.1°

Definition date:	2007-04-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ