MFM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.40Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C3	C2	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C2	CL1	sing	1.74Å	1.73Å
C2	C1	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C6	C5	doub	1.40Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C5	C7	sing	1.48Å	1.39Å
C7	O1	sing	1.35Å	1.37Å	Aromatic
C7	C8	doub	1.37Å	1.33Å	Aromatic
O1	C10	sing	1.35Å	1.37Å	Aromatic
C8	C9	sing	1.40Å	1.33Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.33Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	C11	sing	1.41Å	1.39Å
C11	C12	doub	1.37Å	1.39Å
C11	H11	sing	1.08Å	1.08Å
C12	C14	sing	1.42Å	1.40Å
C12	S1	sing	1.78Å	1.71Å
C14	O2	doub	1.22Å	1.23Å
C14	N1	sing	1.32Å	1.34Å
S1	C13	sing	1.77Å	1.71Å
C13	S2	doub	1.71Å	1.75Å
C13	N1	sing	1.34Å	1.33Å
N1	C15	sing	1.46Å	1.47Å
C15	C16	sing	1.53Å	1.53Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	C17	sing	1.51Å	1.53Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	O4	doub	1.21Å	1.23Å
C17	O3	sing	1.34Å	1.23Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	120.2°	119.8°
C3	C4	H4	119.9°	120.1°
C4	C3	C2	120.1°	120.1°
C4	C3	H3	120.0°	119.9°
C5	C4	H4	119.9°	120.1°
C4	C5	C6	119.5°	119.8°
C4	C5	C7	119.6°	120.1°
C2	C3	H3	119.9°	119.9°
C3	C2	CL1	119.5°	119.9°
C3	C2	C1	120.0°	120.3°
CL1	C2	C1	120.5°	119.9°
C2	C1	C6	119.7°	120.2°
C2	C1	H1	120.1°	119.9°
C6	C1	H1	120.1°	119.9°
C1	C6	C5	120.5°	119.8°
C1	C6	H6	119.7°	120.1°
C5	C6	H6	119.8°	120.1°
C6	C5	C7	120.7°	120.1°
C5	C7	O1	123.4°	125.6°
C5	C7	C8	127.7°	125.6°
O1	C7	C8	108.7°	108.8°
C7	O1	C10	105.2°	109.3°
C7	C8	C9	108.8°	107.1°
C7	C8	H8	125.6°	126.4°
O1	C10	C9	109.2°	108.0°
O1	C10	C11	124.5°	126.0°
C9	C8	H8	125.6°	126.5°
C8	C9	C10	108.1°	106.8°
C8	C9	H9	126.0°	126.6°
C10	C9	H9	126.0°	126.7°
C9	C10	C11	126.2°	126.0°
C10	C11	C12	125.4°	120.0°
C10	C11	H11	117.3°	120.0°
C12	C11	H11	117.3°	120.0°
C11	C12	C14	128.2°	127.8°
C11	C12	S1	124.0°	127.8°
C14	C12	S1	106.0°	104.4°
C12	C14	O2	122.9°	121.9°
C12	C14	N1	115.6°	116.2°
C12	S1	C13	94.3°	94.3°
O2	C14	N1	121.5°	121.9°
C14	N1	C13	115.5°	119.0°
C14	N1	C15	122.8°	120.5°
S1	C13	S2	125.7°	127.0°
S1	C13	N1	108.7°	106.1°
S2	C13	N1	125.6°	127.0°
C13	N1	C15	121.7°	120.5°
N1	C15	C16	110.4°	109.5°
N1	C15	H151	109.2°	109.5°
N1	C15	H152	109.2°	109.5°
C16	C15	H151	109.1°	109.5°
C16	C15	H152	109.1°	109.4°
C15	C16	C17	111.1°	109.5°
C15	C16	H161	108.9°	109.5°
C15	C16	H162	108.9°	109.4°
H151	C15	H152	109.8°	109.4°
C17	C16	H161	108.9°	109.5°
C17	C16	H162	108.9°	109.5°
C16	C17	O4	120.4°	120.0°
C16	C17	O3	120.3°	120.0°
H161	C16	H162	110.1°	109.5°
O4	C17	O3	119.2°	120.0°
C17	O3	HO3	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H4	180.0°	179.7°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	CL1	179.4°	180.0°
C4	C3	C2	C1	0.1°	0.1°
C3	C4	C5	C6	0.4°	0.1°
C3	C4	C5	C7	175.2°	179.9°
C5	C4	C3	C2	0.2°	0.1°
C5	C4	C3	H3	179.8°	180.0°
C4	C5	C6	C1	0.4°	0.1°
C4	C5	C6	C7	175.6°	180.0°
C4	C5	C6	H6	179.6°	180.0°
C4	C5	C7	O1	39.3°	0.0°
C4	C5	C7	C8	137.2°	179.7°
H4	C4	C3	C2	179.8°	179.8°
H4	C4	C3	H3	0.2°	0.3°
H4	C4	C5	C6	179.6°	179.7°
H4	C4	C5	C7	4.8°	0.3°
C3	C2	CL1	C1	179.5°	179.9°
C3	C2	C1	C6	0.2°	0.2°
C3	C2	C1	H1	179.9°	179.9°
H3	C3	C2	CL1	0.6°	0.1°
H3	C3	C2	C1	179.9°	180.0°
CL1	C2	C1	C6	179.4°	180.0°
CL1	C2	C1	H1	0.6°	0.1°
C2	C1	C6	H1	180.0°	179.9°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	H6	179.9°	180.0°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	C7	175.2°	179.9°
H1	C1	C6	C5	179.9°	180.0°
H1	C1	C6	H6	0.1°	0.0°
C6	C5	C7	O1	145.1°	180.0°
C6	C5	C7	C8	38.4°	0.3°
H6	C6	C5	C7	4.8°	0.0°
C5	C7	O1	C8	177.1°	179.7°
C5	C7	O1	C10	175.3°	180.0°
C5	C7	C8	C9	175.0°	180.0°
C5	C7	C8	H8	5.0°	0.1°
O1	C7	C8	C9	1.9°	0.3°
O1	C7	C8	H8	178.1°	179.8°
C7	O1	C10	C9	1.0°	0.2°
C7	O1	C10	C11	177.2°	180.0°
C8	C7	O1	C10	1.8°	0.3°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	1.2°	0.2°
C7	C8	C9	H9	178.8°	180.0°
O1	C10	C9	C8	0.1°	0.0°
O1	C10	C9	C11	176.0°	179.9°
O1	C10	C9	H9	179.9°	179.9°
O1	C10	C11	C12	178.3°	7.7°
O1	C10	C11	H11	1.7°	172.3°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	C11	176.0°	179.8°
H8	C8	C9	C10	178.8°	179.8°
H8	C8	C9	H9	1.2°	0.0°
C9	C10	C11	C12	6.2°	172.5°
C9	C10	C11	H11	173.8°	7.5°
H9	C9	C10	C11	4.0°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C14	19.5°	9.8°
C10	C11	C12	S1	178.3°	169.9°
C11	C12	C14	S1	164.7°	179.7°
C11	C12	C14	O2	12.6°	0.0°
C11	C12	C14	N1	165.3°	180.0°
C11	C12	S1	C13	166.0°	180.0°
H11	C11	C12	C14	160.6°	170.2°
H11	C11	C12	S1	1.6°	10.1°
C12	C14	O2	N1	177.7°	180.0°
C14	C12	S1	C13	0.4°	0.2°
C12	C14	N1	C13	0.4°	0.2°
C12	C14	N1	C15	178.9°	180.0°
S1	C12	C14	O2	177.3°	179.8°
S1	C12	C14	N1	0.5°	0.3°
C12	S1	C13	S2	178.0°	179.9°
C12	S1	C13	N1	0.2°	0.1°
O2	C14	N1	C13	177.5°	179.9°
O2	C14	N1	C15	3.2°	0.0°
C14	N1	C13	S1	0.0°	0.0°
C14	N1	C13	S2	178.3°	179.9°
C14	N1	C13	C15	179.3°	179.8°
C14	N1	C15	C16	93.7°	90.0°
C14	N1	C15	H151	146.3°	150.0°
C14	N1	C15	H152	26.3°	30.0°
S1	C13	S2	N1	177.9°	179.9°
S1	C13	N1	C15	179.2°	179.8°
S2	C13	N1	C15	1.0°	0.1°
C13	N1	C15	C16	85.5°	89.9°
C13	N1	C15	H151	34.5°	30.2°
C13	N1	C15	H152	154.5°	150.1°
N1	C15	C16	H151	120.0°	120.0°
N1	C15	C16	H152	120.0°	120.0°
N1	C15	H151	H152	119.6°	120.0°
N1	C15	C16	C17	172.4°	180.0°
N1	C15	C16	H161	67.7°	60.0°
N1	C15	C16	H162	52.4°	60.0°
C16	C15	H151	H152	119.6°	119.9°
C15	C16	C17	H161	120.0°	120.0°
C15	C16	C17	H162	120.0°	120.0°
C15	C16	H161	H162	119.3°	120.0°
C15	C16	C17	O4	101.4°	0.0°
C15	C16	C17	O3	79.1°	180.0°
H151	C15	C16	C17	52.3°	60.0°
H151	C15	C16	H161	172.3°	180.0°
H151	C15	C16	H162	67.7°	60.1°
H152	C15	C16	C17	67.6°	60.0°
H152	C15	C16	H161	52.4°	60.0°
H152	C15	C16	H162	172.4°	180.0°
C17	C16	H161	H162	119.4°	120.0°
C16	C17	O4	O3	179.5°	180.0°
C16	C17	O3	HO3	179.5°	180.0°
H161	C16	C17	O4	138.7°	120.0°
H161	C16	C17	O3	40.8°	60.0°
H162	C16	C17	O4	18.6°	120.0°
H162	C16	C17	O3	160.9°	60.0°
O4	C17	O3	HO3	0.0°	0.0°

Definition date:	2005-06-15
Last modified:	2011-09-26
Release status:	REL
Processing site:	RCSB