MTC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.47Å
C1	C12	sing	0.00Å	1.54Å
C1	H11A	sing	0.00Å	1.12Å
C1	H12	sing	0.00Å	1.12Å
C2	C3	trip	0.00Å	1.19Å
C3	C4	sing	0.00Å	1.43Å
C4	C5	doub	0.00Å	1.36Å
C4	H4	sing	0.00Å	1.10Å
C5	C6	sing	0.00Å	1.46Å
C5	H5	sing	0.00Å	1.10Å
C6	C7	trip	0.00Å	1.20Å
C7	C8	sing	0.00Å	1.48Å
C8	C9	sing	0.00Å	1.52Å
C8	C13	sing	0.00Å	1.52Å
C8	O8	sing	0.00Å	1.40Å
C9	C10	sing	0.00Å	1.51Å
C9	H91	sing	0.00Å	1.11Å
C9	H92	sing	0.00Å	1.11Å
C10	C11	sing	0.00Å	1.52Å
C10	O10	doub	0.00Å	1.20Å
C11	C12	doub	0.00Å	1.37Å
C11	N11	sing	0.00Å	1.51Å
C12	C13	sing	0.00Å	1.50Å
C13	C14	doub	0.00Å	1.49Å
C14	C15	sing	0.00Å	1.50Å
C14	H14	sing	0.00Å	1.10Å
C15	S1	sing	0.00Å	1.81Å
C15	H151	sing	0.00Å	1.12Å
C15	H152	sing	0.00Å	1.12Å
C16	S3	sing	0.00Å	1.82Å
C16	H161	sing	0.00Å	1.11Å
C16	H162	sing	0.00Å	1.12Å
C16	H163	sing	0.00Å	1.12Å
C17	O71	doub	0.00Å	1.19Å
C17	O72	sing	0.00Å	1.32Å
C17	N11	sing	0.00Å	1.34Å
C18	O72	sing	0.00Å	1.45Å
C18	H181	sing	0.00Å	1.12Å
C18	H182	sing	0.00Å	1.12Å
C18	H183	sing	0.00Å	1.11Å
O8	HO8	sing	0.00Å	0.95Å
N11	H11	sing	0.00Å	1.02Å
S1	S2	sing	0.00Å	2.03Å
S2	S3	sing	0.00Å	2.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C12	96.7°	90.0°
C2	C1	H11A	117.1°	90.0°
C2	C1	H12	117.1°	90.0°
C1	C2	C3	156.9°	90.0°
C12	C1	H11A	117.2°	90.0°
C12	C1	H12	117.2°	90.0°
C1	C12	C11	123.3°	90.0°
C1	C12	C13	117.5°	90.0°
H11A	C1	H12	93.2°	90.0°
C2	C3	C4	165.7°	90.0°
C3	C4	C5	121.9°	90.0°
C3	C4	H4	121.6°	90.0°
C5	C4	H4	116.5°	90.0°
C4	C5	C6	123.6°	90.0°
C4	C5	H5	114.5°	90.0°
C6	C5	H5	122.0°	90.0°
C5	C6	C7	165.5°	90.0°
C6	C7	C8	164.0°	90.0°
C7	C8	C9	113.1°	90.0°
C7	C8	C13	104.7°	90.0°
C7	C8	O8	106.1°	90.0°
C9	C8	C13	112.3°	90.0°
C9	C8	O8	106.7°	90.0°
C8	C9	C10	113.8°	90.0°
C8	C9	H91	110.6°	90.0°
C8	C9	H92	110.6°	90.0°
C13	C8	O8	113.9°	90.0°
C8	C13	C12	114.6°	90.0°
C8	C13	C14	119.4°	90.0°
C8	O8	HO8	106.1°	90.0°
C10	C9	H91	110.6°	90.0°
C10	C9	H92	110.6°	90.0°
C9	C10	C11	120.4°	90.0°
C9	C10	O10	116.6°	90.0°
H91	C9	H92	99.7°	90.0°
C11	C10	O10	122.9°	90.0°
C10	C11	C12	120.2°	90.0°
C10	C11	N11	122.6°	90.0°
C12	C11	N11	117.2°	90.0°
C11	C12	C13	119.2°	90.0°
C11	N11	C17	131.2°	90.0°
C11	N11	H11	121.8°	90.0°
C12	C13	C14	126.0°	90.0°
C13	C14	C15	122.9°	90.0°
C13	C14	H14	118.2°	90.0°
C15	C14	H14	118.8°	90.0°
C14	C15	S1	105.9°	90.0°
C14	C15	H151	113.6°	90.0°
C14	C15	H152	113.6°	90.0°
S1	C15	H151	113.6°	90.0°
S1	C15	H152	113.6°	90.0°
C15	S1	S2	100.2°	90.0°
H151	C15	H152	96.8°	90.0°
S3	C16	H161	102.6°	90.0°
S3	C16	H162	114.8°	90.0°
S3	C16	H163	114.8°	90.0°
C16	S3	S2	102.7°	90.0°
H161	C16	H162	114.8°	90.0°
H161	C16	H163	114.9°	90.0°
H162	C16	H163	95.6°	90.0°
O71	C17	O72	119.7°	90.0°
O71	C17	N11	126.9°	90.0°
O72	C17	N11	113.3°	90.0°
C17	O72	C18	115.9°	90.0°
C17	N11	H11	107.0°	90.0°
O72	C18	H181	115.9°	90.0°
O72	C18	H182	109.8°	90.0°
O72	C18	H183	109.9°	90.0°
H181	C18	H182	109.9°	90.0°
H181	C18	H183	110.0°	90.0°
H182	C18	H183	100.3°	90.0°
S1	S2	S3	102.7°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C12	H11A	125.2°	90.0°
C2	C1	C12	H12	125.2°	90.0°
C2	C1	H11A	H12	122.8°	90.0°
C1	C2	C3	C4	3.7°	90.0°
C2	C1	C12	C11	70.1°	90.0°
C2	C1	C12	C13	108.0°	90.0°
C12	C1	H11A	H12	122.9°	90.0°
C12	C1	C2	C3	59.7°	90.0°
C1	C12	C13	C8	140.3°	90.0°
C1	C12	C11	C10	164.5°	90.0°
C1	C12	C11	C13	178.0°	90.0°
C1	C12	C11	N11	18.2°	90.0°
C1	C12	C13	C14	41.8°	90.0°
H11A	C1	C2	C3	65.6°	90.0°
H11A	C1	C12	C11	164.7°	90.0°
H11A	C1	C12	C13	17.2°	90.0°
H12	C1	C2	C3	175.0°	90.0°
H12	C1	C12	C11	55.1°	90.0°
H12	C1	C12	C13	126.8°	90.0°
C2	C3	C4	C5	19.8°	90.0°
C2	C3	C4	H4	160.2°	90.0°
C3	C4	C5	H4	180.0°	90.0°
C3	C4	C5	C6	6.2°	90.0°
C3	C4	C5	H5	173.8°	90.0°
C4	C5	C6	H5	180.0°	90.0°
C4	C5	C6	C7	17.4°	90.0°
H4	C4	C5	C6	173.8°	90.0°
H4	C4	C5	H5	6.2°	90.0°
C5	C6	C7	C8	21.9°	90.0°
H5	C5	C6	C7	162.7°	90.0°
C6	C7	C8	C9	95.1°	90.0°
C6	C7	C8	C13	27.4°	90.0°
C6	C7	C8	O8	148.2°	90.0°
C7	C8	C9	C13	118.2°	90.0°
C7	C8	C9	O8	116.3°	90.0°
C7	C8	C13	O8	115.5°	90.0°
C7	C8	C9	C10	77.3°	90.0°
C7	C8	C9	H91	48.0°	90.0°
C7	C8	C9	H92	157.4°	90.0°
C7	C8	C13	C12	71.8°	90.0°
C7	C8	C13	C14	110.1°	90.0°
C7	C8	O8	HO8	180.0°	90.0°
C9	C8	C13	O8	121.5°	90.0°
C8	C9	C10	H91	125.2°	90.0°
C8	C9	C10	H92	125.3°	90.0°
C8	C9	H91	H92	116.5°	90.0°
C8	C9	C10	C11	18.3°	90.0°
C8	C9	C10	O10	165.6°	90.0°
C9	C8	C13	C12	51.2°	90.0°
C9	C8	C13	C14	126.9°	90.0°
C9	C8	O8	HO8	59.1°	90.0°
C13	C8	C9	C10	40.9°	90.0°
C13	C8	C9	H91	166.1°	90.0°
C13	C8	C9	H92	84.4°	90.0°
C8	C13	C12	C11	37.9°	90.0°
C8	C13	C12	C14	177.9°	90.0°
C8	C13	C14	C15	165.5°	90.0°
C8	C13	C14	H14	14.5°	90.0°
C13	C8	O8	HO8	65.4°	90.0°
O8	C8	C9	C10	166.4°	90.0°
O8	C8	C9	H91	68.4°	90.0°
O8	C8	C9	H92	41.1°	90.0°
O8	C8	C13	C12	172.7°	90.0°
O8	C8	C13	C14	5.4°	90.0°
C10	C9	H91	H92	116.5°	90.0°
C9	C10	C11	O10	175.9°	90.0°
C9	C10	C11	C12	3.9°	90.0°
C9	C10	C11	N11	173.2°	90.0°
H91	C9	C10	C11	143.5°	90.0°
H91	C9	C10	O10	40.4°	90.0°
H92	C9	C10	C11	107.0°	90.0°
H92	C9	C10	O10	69.1°	90.0°
C10	C11	C12	N11	177.3°	90.0°
C10	C11	C12	C13	13.6°	90.0°
C10	C11	N11	C17	3.3°	90.0°
C10	C11	N11	H11	176.7°	90.0°
O10	C10	C11	C12	179.8°	90.0°
O10	C10	C11	N11	2.6°	90.0°
C11	C12	C13	C14	140.1°	90.0°
C12	C11	N11	C17	173.9°	90.0°
C12	C11	N11	H11	6.1°	90.0°
N11	C11	C12	C13	163.8°	90.0°
C11	N11	C17	O71	2.2°	90.0°
C11	N11	C17	O72	179.6°	90.0°
C11	N11	C17	H11	180.0°	90.0°
C12	C13	C14	C15	12.3°	90.0°
C12	C13	C14	H14	167.6°	90.0°
C13	C14	C15	H14	180.0°	90.0°
C13	C14	C15	S1	116.2°	90.0°
C13	C14	C15	H151	118.5°	90.0°
C13	C14	C15	H152	9.1°	90.0°
C14	C15	S1	H151	125.3°	90.0°
C14	C15	S1	H152	125.3°	90.0°
C14	C15	H151	H152	119.5°	90.0°
C14	C15	S1	S2	135.1°	90.0°
H14	C14	C15	S1	63.9°	90.0°
H14	C14	C15	H151	61.4°	90.0°
H14	C14	C15	H152	170.8°	90.0°
S1	C15	H151	H152	119.5°	90.0°
C15	S1	S2	S3	133.4°	90.0°
H151	C15	S1	S2	99.6°	90.0°
H152	C15	S1	S2	9.8°	90.0°
S3	C16	H161	H162	125.3°	90.0°
S3	C16	H161	H163	125.2°	90.0°
S3	C16	H162	H163	120.6°	90.0°
C16	S3	S2	S1	175.6°	90.0°
H161	C16	H162	H163	120.7°	90.0°
H161	C16	S3	S2	180.0°	90.0°
H162	C16	S3	S2	54.7°	90.0°
H163	C16	S3	S2	54.7°	90.0°
O71	C17	O72	N11	177.6°	90.0°
O71	C17	O72	C18	0.1°	90.0°
O71	C17	N11	H11	177.9°	90.0°
C17	O72	C18	H181	179.9°	90.0°
C17	O72	C18	H182	54.8°	90.0°
C17	O72	C18	H183	54.7°	90.0°
O72	C17	N11	H11	0.4°	90.0°
N11	C17	O72	C18	177.5°	90.0°
O72	C18	H181	H182	125.2°	90.0°
O72	C18	H181	H183	125.3°	90.0°
O72	C18	H182	H183	115.7°	90.0°
H181	C18	H182	H183	115.8°	90.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB