SDN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C10	sing	1.39Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C11	O4	sing	1.36Å	1.24Å
C11	C12	sing	1.40Å	1.42Å	Aromatic
C7	C12	doub	1.41Å	1.42Å	Aromatic
C7	C6	sing	1.46Å	1.40Å
C12	C13	sing	1.47Å	1.40Å
C6	C5	doub	1.34Å	1.40Å
C13	O5	doub	1.22Å	1.24Å
C13	C14	sing	1.47Å	1.41Å
C5	C14	sing	1.47Å	1.39Å
C5	C4	sing	1.51Å	1.53Å
C14	C15	doub	1.37Å	1.48Å
C4	C3	sing	1.54Å	1.53Å
C15	C16	sing	1.51Å	1.45Å
C15	O3	sing	1.33Å	1.44Å
C3	O3	sing	1.44Å	1.39Å
C3	C2	sing	1.53Å	1.53Å
C2	C1	sing	1.51Å	1.53Å
C1	O2	doub	1.21Å	1.25Å
C1	O1	sing	1.34Å	1.24Å
O4	HO4	sing	0.97Å	0.95Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C4	H41	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C9	C8	119.8°	120.9°
C9	C10	C11	120.6°	120.4°
C9	C10	H10	119.7°	119.8°
C10	C9	H9	120.1°	119.5°
C9	C8	C7	120.1°	120.0°
C8	C9	H9	120.1°	119.6°
C9	C8	H8	119.9°	120.0°
C10	C11	O4	120.1°	120.2°
C10	C11	C12	119.8°	119.5°
C11	C10	H10	119.7°	119.8°
C8	C7	C12	120.6°	119.2°
C8	C7	C6	120.1°	120.4°
C7	C8	H8	120.0°	120.1°
O4	C11	C12	120.1°	120.3°
C11	O4	HO4	109.5°	114.0°
C11	C12	C7	119.1°	120.0°
C11	C12	C13	121.7°	121.0°
C12	C7	C6	119.2°	120.5°
C7	C12	C13	119.2°	119.0°
C7	C6	C5	121.3°	120.8°
C7	C6	H6	119.3°	119.7°
C12	C13	O5	118.1°	121.8°
C12	C13	C14	120.6°	116.3°
C6	C5	C14	119.5°	120.7°
C6	C5	C4	118.9°	122.3°
C5	C6	H6	119.4°	119.6°
O5	C13	C14	121.3°	121.8°
C13	C14	C5	120.1°	118.1°
C13	C14	C15	123.4°	122.7°
C14	C5	C4	121.6°	117.0°
C5	C14	C15	116.5°	119.1°
C5	C4	C3	114.4°	107.6°
C5	C4	H41	107.8°	109.8°
C5	C4	H42	106.7°	109.8°
C14	C15	C16	123.4°	119.0°
C14	C15	O3	119.1°	121.9°
C4	C3	O3	113.9°	111.2°
C4	C3	C2	112.0°	109.1°
C3	C4	H41	107.9°	110.0°
C3	C4	H42	106.7°	109.7°
C4	C3	H3	105.2°	109.2°
C16	C15	O3	117.3°	119.1°
C15	C16	H161	109.5°	109.5°
C15	C16	H162	109.5°	109.5°
C15	C16	H163	109.5°	109.5°
C15	O3	C3	112.3°	121.4°
O3	C3	C2	111.5°	108.9°
O3	C3	H3	105.7°	109.4°
C3	C2	C1	112.1°	109.5°
C2	C3	H3	107.9°	109.0°
C3	C2	H21	108.6°	109.4°
C3	C2	H22	108.0°	109.5°
C2	C1	O2	120.6°	120.0°
C2	C1	O1	117.8°	120.0°
C1	C2	H21	108.6°	109.5°
C1	C2	H22	108.0°	109.5°
O2	C1	O1	121.6°	120.0°
C1	O1	HO1	109.5°	117.0°
H161	C16	H162	109.5°	109.4°
H161	C16	H163	109.4°	109.5°
H162	C16	H163	109.5°	109.5°
H41	C4	H42	113.5°	109.9°
H21	C2	H22	111.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C9	C8	H9	180.0°	180.0°
C9	C10	C11	H10	180.0°	180.0°
C10	C9	C8	C7	0.6°	0.1°
C9	C10	C11	O4	179.6°	179.7°
C9	C10	C11	C12	1.0°	0.0°
C10	C9	C8	H8	179.4°	179.8°
C8	C9	C10	C11	0.6°	0.4°
C9	C8	C7	H8	180.0°	179.7°
C9	C8	C7	C12	1.0°	1.0°
C9	C8	C7	C6	178.9°	178.5°
C8	C9	C10	H10	179.4°	179.6°
C10	C11	O4	C12	178.7°	179.6°
C10	C11	C12	C7	1.3°	0.9°
C10	C11	C12	C13	179.6°	178.5°
C10	C11	O4	HO4	35.5°	90.3°
C11	C10	C9	H9	179.4°	179.6°
C8	C7	C12	C11	1.4°	1.4°
C8	C7	C12	C6	177.9°	179.5°
C8	C7	C12	C13	179.7°	178.0°
C8	C7	C6	C5	178.7°	169.8°
C7	C8	C9	H9	179.4°	179.9°
C8	C7	C6	H6	1.3°	9.9°
O4	C11	C12	C7	180.0°	178.8°
O4	C11	C12	C13	1.7°	1.8°
O4	C11	C10	H10	0.4°	0.3°
C11	C12	C7	C13	178.3°	179.4°
C11	C12	C7	C6	179.3°	178.1°
C11	C12	C13	O5	0.8°	18.7°
C11	C12	C13	C14	179.0°	161.2°
C12	C11	O4	HO4	143.2°	90.1°
C12	C11	C10	H10	179.0°	180.0°
C12	C7	C6	C5	0.8°	9.7°
C7	C12	C13	O5	179.0°	160.7°
C7	C12	C13	C14	2.7°	19.4°
C12	C7	C8	H8	178.9°	179.3°
C12	C7	C6	H6	179.2°	170.6°
C6	C7	C12	C13	2.4°	2.5°
C7	C6	C5	H6	180.0°	179.7°
C7	C6	C5	C14	0.6°	3.7°
C7	C6	C5	C4	177.6°	177.3°
C6	C7	C8	H8	1.1°	1.2°
C12	C13	O5	C14	178.3°	179.9°
C12	C13	C14	C5	1.3°	25.0°
C12	C13	C14	C15	179.8°	155.8°
C6	C5	C14	C13	0.3°	13.9°
C6	C5	C14	C4	178.2°	179.0°
C6	C5	C14	C15	178.6°	166.9°
C6	C5	C4	C3	174.5°	140.1°
C6	C5	C4	H41	54.6°	20.3°
C6	C5	C4	H42	67.7°	100.6°
O5	C13	C14	C5	179.5°	155.0°
O5	C13	C14	C15	1.6°	24.1°
C13	C14	C5	C15	179.0°	179.2°
C13	C14	C5	C4	177.8°	165.1°
C13	C14	C15	C16	14.2°	2.7°
C13	C14	C15	O3	160.2°	177.3°
C14	C5	C4	C3	3.6°	40.9°
C5	C14	C15	C16	166.9°	176.5°
C5	C14	C15	O3	18.7°	3.5°
C14	C5	C6	H6	179.4°	176.6°
C14	C5	C4	H41	123.6°	160.7°
C14	C5	C4	H42	114.2°	78.4°
C4	C5	C14	C15	3.2°	14.1°
C5	C4	C3	H41	120.0°	119.6°
C5	C4	C3	H42	117.8°	119.4°
C5	C4	C3	O3	33.0°	52.3°
C5	C4	C3	C2	160.7°	172.5°
C4	C5	C6	H6	2.4°	2.4°
C5	C4	H41	H42	118.0°	120.8°
C5	C4	C3	H3	82.3°	68.5°
C14	C15	C16	O3	174.5°	180.0°
C14	C15	O3	C3	48.7°	10.9°
C14	C15	C16	H161	30.2°	55.0°
C14	C15	C16	H162	150.2°	174.9°
C14	C15	C16	H163	89.8°	65.1°
C4	C3	O3	C15	54.3°	40.3°
C4	C3	O3	C2	127.9°	120.3°
C4	C3	O3	H3	115.0°	120.6°
C4	C3	C2	H3	115.4°	119.2°
C4	C3	C2	C1	173.2°	175.0°
C3	C4	H41	H42	118.0°	120.9°
C4	C3	C2	H21	66.9°	55.0°
C4	C3	C2	H22	54.3°	65.0°
C16	C15	O3	C3	136.6°	169.1°
C15	C16	H161	H162	120.0°	120.0°
C15	C16	H161	H163	120.0°	120.1°
C15	C16	H162	H163	120.0°	120.0°
C15	O3	C3	C2	177.8°	160.6°
O3	C15	C16	H161	155.3°	125.0°
O3	C15	C16	H162	35.3°	5.1°
O3	C15	C16	H163	84.7°	114.9°
C15	O3	C3	H3	60.7°	80.3°
O3	C3	C2	H3	115.7°	119.3°
O3	C3	C2	C1	44.2°	63.5°
O3	C3	C4	H41	152.9°	171.9°
O3	C3	C4	H42	84.8°	67.1°
O3	C3	C2	H21	164.2°	176.5°
O3	C3	C2	H22	74.6°	56.6°
C3	C2	C1	H21	120.0°	120.0°
C3	C2	C1	H22	118.9°	120.0°
C3	C2	C1	O2	32.1°	0.0°
C3	C2	C1	O1	149.7°	180.0°
C2	C3	C4	H41	79.4°	67.9°
C2	C3	C4	H42	42.9°	53.1°
C3	C2	H21	H22	118.9°	120.0°
C2	C1	O2	O1	178.1°	179.9°
C1	C2	C3	H3	71.5°	55.8°
C1	C2	H21	H22	118.9°	120.0°
C2	C1	O1	HO1	178.2°	179.9°
O2	C1	C2	H21	152.0°	120.0°
O2	C1	C2	H22	86.8°	120.0°
O2	C1	O1	HO1	0.0°	0.1°
O1	C1	C2	H21	29.8°	60.0°
O1	C1	C2	H22	91.4°	60.0°
H161	C16	H162	H163	120.0°	120.0°
H10	C10	C9	H9	0.6°	0.4°
H9	C9	C8	H8	0.7°	0.2°
H41	C4	C3	H3	37.6°	51.2°
H42	C4	C3	H3	159.9°	172.2°
H3	C3	C2	H21	48.5°	64.2°
H3	C3	C2	H22	169.7°	175.9°

Definition date:	2007-11-30
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	3B6C