SMI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	O1	sing	1.43Å	1.45Å
O1	C6	sing	1.43Å	1.46Å
C2M	C2	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.10Å
C2M	H2M	sing	1.09Å	1.10Å
C2M	H2MA	sing	1.09Å	1.10Å
C2M	H2MB	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.51Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	O4A	sing	1.43Å	1.43Å
C4	O4B	sing	1.43Å	1.37Å
C4	C5	sing	1.53Å	1.51Å
O1B	C5	sing	1.43Å	1.42Å
C5	C6	sing	1.53Å	1.51Å
C5	O5	sing	1.43Å	1.43Å
O5	HO5	sing	0.97Å	0.95Å
C6	O2B	sing	1.43Å	1.44Å
C6	H6	sing	1.09Å	1.10Å
O1B	C7	sing	1.43Å	1.41Å
C12	O2B	sing	1.43Å	1.46Å
C8	C7	sing	1.53Å	1.54Å
C7	C12	sing	1.53Å	1.54Å
C7	H7	sing	1.09Å	1.10Å
N8	C8	sing	1.47Å	1.48Å
C8	C9	sing	1.53Å	1.56Å
C8	H8	sing	1.09Å	1.10Å
C8M	N8	sing	1.47Å	1.47Å
N8	HN8	sing	1.01Å	1.00Å
C8M	H8M	sing	1.09Å	1.10Å
C8M	H8MA	sing	1.09Å	1.10Å
C8M	H8MB	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.56Å
C9	O9	sing	1.43Å	1.44Å
C9	H9	sing	1.09Å	1.10Å
O9	HO9	sing	0.97Å	0.95Å
C10	C11	sing	1.53Å	1.53Å
C10	N10	sing	1.47Å	1.37Å
C10	H10	sing	1.09Å	1.10Å
C1M	N10	sing	1.47Å	1.47Å
N10	HN10	sing	1.01Å	1.00Å
C1M	H1M	sing	1.09Å	1.10Å
C1M	H1MA	sing	1.09Å	1.10Å
C1M	H1MB	sing	1.09Å	1.10Å
C12	C11	sing	1.53Å	1.52Å
C11	O11	sing	1.43Å	1.41Å
C11	H11	sing	1.09Å	1.10Å
O11	HO11	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
O4A	HO4A	sing	0.97Å	0.95Å
O4B	HO4B	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	O1	C6	112.8°	114.3°
O1	C2	C2M	108.7°	109.5°
O1	C2	C3	110.2°	109.3°
O1	C2	H2	110.0°	109.5°
O1	C6	C5	104.8°	109.6°
O1	C6	O2B	99.5°	108.9°
O1	C6	H6	119.8°	109.6°
C2M	C2	C3	110.8°	109.5°
C2M	C2	H2	109.3°	109.5°
C2	C2M	H2M	109.5°	109.5°
C2	C2M	H2MA	109.5°	109.5°
C2	C2M	H2MB	109.4°	109.5°
C3	C2	H2	107.8°	109.5°
C2	C3	C4	105.7°	109.0°
C2	C3	H3	110.7°	109.5°
C2	C3	H3A	111.6°	109.6°
H2M	C2M	H2MA	109.4°	109.5°
H2M	C2M	H2MB	109.4°	109.4°
H2MA	C2M	H2MB	109.5°	109.5°
C4	C3	H3	110.7°	109.5°
C4	C3	H3A	111.5°	109.6°
C3	C4	O4A	114.9°	109.5°
C3	C4	O4B	98.4°	109.5°
C3	C4	C5	104.1°	109.3°
H3	C3	H3A	106.6°	109.6°
O4A	C4	O4B	108.7°	109.5°
O4A	C4	C5	108.2°	109.5°
C4	O4A	HO4A	109.5°	114.0°
O4B	C4	C5	122.5°	109.6°
C4	O4B	HO4B	109.5°	114.0°
C4	C5	O1B	114.5°	109.7°
C4	C5	C6	108.5°	109.7°
C4	C5	O5	105.5°	109.4°
O1B	C5	C6	115.6°	109.6°
O1B	C5	O5	108.7°	109.1°
C5	O1B	C7	109.1°	113.1°
C6	C5	O5	102.9°	109.4°
C5	C6	O2B	113.4°	109.2°
C5	C6	H6	107.2°	109.6°
C5	O5	HO5	109.5°	114.0°
O2B	C6	H6	112.0°	109.9°
C6	O2B	C12	113.1°	113.0°
O1B	C7	C8	108.7°	110.5°
O1B	C7	C12	110.0°	109.0°
O1B	C7	H7	109.9°	109.4°
O2B	C12	C7	110.5°	109.1°
O2B	C12	C11	108.6°	110.5°
O2B	C12	H12	109.2°	109.4°
C8	C7	C12	110.5°	109.1°
C8	C7	H7	109.5°	109.2°
C7	C8	N8	106.3°	109.5°
C7	C8	C9	107.9°	109.1°
C7	C8	H8	113.1°	109.5°
C12	C7	H7	108.2°	109.4°
C7	C12	C11	109.2°	109.2°
C7	C12	H12	108.7°	109.5°
N8	C8	C9	111.4°	109.6°
N8	C8	H8	109.8°	109.6°
C8	N8	C8M	111.2°	111.0°
C8	N8	HN8	108.9°	111.0°
C9	C8	H8	108.2°	109.6°
C8	C9	C10	110.0°	109.8°
C8	C9	O9	109.3°	109.4°
C8	C9	H9	109.1°	109.4°
C8M	N8	HN8	108.9°	111.0°
N8	C8M	H8M	109.5°	109.5°
N8	C8M	H8MA	109.4°	109.5°
N8	C8M	H8MB	109.4°	109.5°
H8M	C8M	H8MA	109.5°	109.5°
H8M	C8M	H8MB	109.4°	109.5°
H8MA	C8M	H8MB	109.5°	109.5°
C10	C9	O9	108.9°	109.4°
C10	C9	H9	109.4°	109.4°
C9	C10	C11	108.9°	109.8°
C9	C10	N10	112.0°	109.4°
C9	C10	H10	107.7°	109.4°
O9	C9	H9	110.1°	109.4°
C9	O9	HO9	109.5°	114.0°
C11	C10	N10	108.2°	109.4°
C11	C10	H10	111.6°	109.4°
C10	C11	C12	111.8°	109.1°
C10	C11	O11	108.3°	109.5°
C10	C11	H11	108.7°	109.5°
N10	C10	H10	108.5°	109.3°
C10	N10	C1M	113.4°	111.0°
C10	N10	HN10	108.2°	110.9°
C1M	N10	HN10	108.2°	111.0°
N10	C1M	H1M	109.5°	109.5°
N10	C1M	H1MA	109.5°	109.5°
N10	C1M	H1MB	109.4°	109.5°
H1M	C1M	H1MA	109.5°	109.5°
H1M	C1M	H1MB	109.5°	109.4°
H1MA	C1M	H1MB	109.5°	109.4°
C12	C11	O11	109.4°	109.5°
C12	C11	H11	107.5°	109.6°
C11	C12	H12	110.6°	109.3°
O11	C11	H11	111.1°	109.5°
C11	O11	HO11	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C2M	C3	121.2°	119.9°
O1	C2	C2M	H2	120.1°	120.1°
O1	C2	C3	H2	120.1°	120.0°
O1	C2	C2M	H2M	68.6°	60.0°
O1	C2	C2M	H2MA	171.4°	180.0°
O1	C2	C2M	H2MB	51.4°	60.0°
O1	C2	C3	C4	58.7°	58.1°
O1	C2	C3	H3	61.3°	61.8°
O1	C2	C3	H3A	179.8°	178.0°
C2	O1	C6	C5	61.2°	60.4°
C2	O1	C6	O2B	178.7°	179.8°
C2	O1	C6	H6	59.1°	59.9°
C6	O1	C2	C2M	179.9°	178.6°
C6	O1	C2	C3	58.5°	61.4°
C6	O1	C2	H2	60.2°	58.5°
O1	C6	C5	C4	68.0°	56.3°
O1	C6	C5	O1B	62.2°	64.2°
O1	C6	C5	O2B	107.5°	119.3°
O1	C6	C5	H6	128.3°	120.3°
O1	C6	C5	O5	179.5°	176.3°
O1	C6	O2B	H6	127.6°	120.1°
O1	C6	O2B	C12	68.2°	61.9°
C2M	C2	C3	H2	119.6°	120.0°
C2	C2M	H2M	H2MA	120.0°	120.0°
C2	C2M	H2M	H2MB	120.0°	120.0°
C2	C2M	H2MA	H2MB	120.0°	120.0°
C2M	C2	C3	C4	179.1°	178.0°
C2M	C2	C3	H3	59.1°	58.2°
C2M	C2	C3	H3A	59.5°	62.0°
C3	C2	C2M	H2M	170.2°	179.8°
C3	C2	C2M	H2MA	50.2°	60.1°
C3	C2	C2M	H2MB	69.8°	59.9°
C2	C3	C4	H3	120.0°	119.8°
C2	C3	C4	H3A	121.5°	119.9°
C2	C3	H3	H3A	121.5°	120.2°
C2	C3	C4	O4A	178.0°	176.8°
C2	C3	C4	O4B	62.8°	63.1°
C2	C3	C4	C5	63.8°	56.9°
H2	C2	C2M	H2M	51.5°	60.1°
H2	C2	C2M	H2MA	68.5°	59.9°
H2	C2	C2M	H2MB	171.4°	179.9°
H2	C2	C3	C4	61.3°	61.9°
H2	C2	C3	H3	178.7°	178.3°
H2	C2	C3	H3A	60.1°	58.0°
H2M	C2M	H2MA	H2MB	120.0°	120.0°
C4	C3	H3	H3A	121.5°	120.3°
C3	C4	O4A	O4B	109.0°	120.0°
C3	C4	O4A	C5	115.9°	119.8°
C3	C4	O4B	C5	112.7°	119.8°
C3	C4	C5	O1B	58.8°	64.3°
C3	C4	C5	C6	72.1°	56.1°
C3	C4	C5	O5	178.2°	176.1°
C3	C4	O4A	HO4A	7.7°	59.9°
C3	C4	O4B	HO4B	150.2°	60.0°
H3	C3	C4	O4A	62.0°	57.0°
H3	C3	C4	O4B	177.2°	177.1°
H3	C3	C4	C5	56.2°	62.9°
H3A	C3	C4	O4A	56.5°	63.2°
H3A	C3	C4	O4B	58.6°	56.8°
H3A	C3	C4	C5	174.7°	176.8°
O4A	C4	O4B	C5	127.3°	120.1°
O4A	C4	C5	O1B	63.9°	55.7°
O4A	C4	C5	C6	165.2°	176.1°
O4A	C4	C5	O5	55.5°	63.9°
O4A	C4	O4B	HO4B	89.9°	60.1°
O4B	C4	C5	O1B	168.5°	175.8°
O4B	C4	C5	C6	37.7°	63.8°
O4B	C4	C5	O5	72.0°	56.2°
O4B	C4	O4A	HO4A	101.3°	60.1°
C4	C5	O1B	C6	127.3°	120.5°
C4	C5	O1B	O5	117.6°	119.8°
C4	C5	C6	O5	111.4°	120.0°
C4	C5	O5	HO5	74.4°	180.0°
C4	C5	C6	O2B	175.5°	175.6°
C4	C5	C6	H6	60.2°	64.0°
C4	C5	O1B	C7	177.8°	178.2°
C5	C4	O4A	HO4A	123.6°	179.8°
C5	C4	O4B	HO4B	37.5°	179.8°
O1B	C5	C6	O5	118.3°	119.6°
O1B	C5	O5	HO5	48.8°	60.1°
O1B	C5	C6	O2B	45.3°	55.1°
O1B	C5	C6	H6	169.5°	175.5°
C5	O1B	C7	C8	177.7°	178.4°
C5	O1B	C7	C12	61.2°	58.4°
C5	O1B	C7	H7	57.8°	61.3°
C6	C5	O5	HO5	171.9°	59.8°
C5	C6	O2B	H6	121.6°	120.3°
C6	C5	O1B	C7	54.9°	57.7°
C5	C6	O2B	C12	42.6°	57.8°
O5	C5	C6	O2B	73.0°	64.5°
O5	C5	C6	H6	51.2°	55.9°
O5	C5	O1B	C7	60.2°	62.0°
C6	O2B	C12	C7	50.0°	58.7°
C6	O2B	C12	C11	169.8°	178.7°
C6	O2B	C12	H12	69.5°	61.0°
H6	C6	O2B	C12	164.2°	178.1°
O1B	C7	C12	O2B	60.4°	56.7°
O1B	C7	C8	C12	120.8°	119.9°
O1B	C7	C8	H7	120.1°	120.5°
O1B	C7	C12	H7	120.1°	119.7°
O1B	C7	C8	N8	59.0°	59.4°
O1B	C7	C8	C9	178.6°	179.3°
O1B	C7	C8	H8	61.6°	60.8°
O1B	C7	C12	C11	179.8°	177.5°
O1B	C7	C12	H12	59.5°	62.9°
O2B	C12	C7	C8	179.6°	177.6°
O2B	C12	C7	C11	119.5°	120.8°
O2B	C12	C7	H12	119.9°	119.6°
O2B	C12	C7	H7	59.7°	62.9°
O2B	C12	C11	C10	179.6°	179.3°
O2B	C12	C11	H12	119.9°	120.4°
O2B	C12	C11	O11	60.4°	59.4°
O2B	C12	C11	H11	60.4°	60.8°
C8	C7	C12	H7	119.8°	119.5°
C7	C8	N8	C9	117.4°	119.6°
C7	C8	N8	H8	122.7°	120.1°
C7	C8	C9	H8	122.8°	119.8°
C7	C8	N8	C8M	179.3°	155.0°
C7	C8	N8	HN8	59.3°	31.0°
C7	C8	C9	C10	59.7°	59.6°
C7	C8	C9	O9	59.8°	60.4°
C7	C8	C9	H9	179.7°	179.7°
C8	C7	C12	C11	60.1°	61.6°
C8	C7	C12	H12	60.6°	58.0°
C12	C7	C8	N8	179.8°	179.3°
C12	C7	C8	C9	60.6°	60.8°
C12	C7	C8	H8	59.2°	59.1°
C7	C12	C11	C10	59.0°	60.8°
C7	C12	C11	H12	119.5°	119.7°
C7	C12	C11	O11	179.0°	179.3°
C7	C12	C11	H11	60.2°	59.1°
H7	C7	C8	N8	61.2°	61.1°
H7	C7	C8	C9	58.5°	58.8°
H7	C7	C8	H8	178.2°	178.7°
H7	C7	C12	C11	59.7°	57.8°
H7	C7	C12	H12	179.6°	177.4°
N8	C8	C9	H8	120.8°	120.3°
C8	N8	C8M	HN8	120.0°	124.0°
C8	N8	C8M	H8M	99.3°	180.0°
C8	N8	C8M	H8MA	140.7°	60.0°
C8	N8	C8M	H8MB	20.6°	60.0°
N8	C8	C9	C10	176.0°	179.5°
N8	C8	C9	O9	56.5°	59.4°
N8	C8	C9	H9	63.9°	60.4°
C9	C8	N8	C8M	63.4°	85.4°
C9	C8	N8	HN8	176.6°	150.6°
C8	C9	C10	O9	119.7°	120.1°
C8	C9	C10	H9	119.8°	120.1°
C8	C9	O9	H9	119.8°	119.8°
C8	C9	O9	HO9	72.0°	180.0°
C8	C9	C10	C11	58.4°	59.2°
C8	C9	C10	N10	178.1°	179.3°
C8	C9	C10	H10	62.8°	60.9°
H8	C8	N8	C8M	56.5°	34.9°
H8	C8	N8	HN8	63.5°	89.1°
H8	C8	C9	C10	63.1°	60.2°
H8	C8	C9	O9	177.4°	179.7°
H8	C8	C9	H9	56.9°	59.9°
N8	C8M	H8M	H8MA	120.0°	120.0°
N8	C8M	H8M	H8MB	120.0°	120.0°
N8	C8M	H8MA	H8MB	120.0°	120.0°
HN8	N8	C8M	H8M	20.7°	56.0°
HN8	N8	C8M	H8MA	99.3°	176.0°
HN8	N8	C8M	H8MB	140.6°	64.0°
H8M	C8M	H8MA	H8MB	120.0°	120.0°
C10	C9	O9	H9	120.0°	119.9°
C10	C9	O9	HO9	167.8°	59.7°
C9	C10	C11	N10	122.0°	120.1°
C9	C10	C11	H10	118.8°	120.1°
C9	C10	N10	H10	118.7°	119.9°
C9	C10	N10	C1M	60.9°	84.0°
C9	C10	N10	HN10	59.1°	40.0°
C9	C10	C11	C12	58.3°	59.6°
C9	C10	C11	O11	179.0°	179.5°
C9	C10	C11	H11	60.2°	60.3°
O9	C9	C10	C11	61.3°	60.8°
O9	C9	C10	N10	58.3°	59.3°
O9	C9	C10	H10	177.5°	179.0°
H9	C9	O9	HO9	47.8°	60.1°
H9	C9	C10	C11	178.2°	179.3°
H9	C9	C10	N10	62.1°	60.6°
H9	C9	C10	H10	57.1°	59.2°
C11	C10	N10	H10	121.2°	119.8°
C11	C10	N10	C1M	179.0°	155.7°
C11	C10	N10	HN10	61.0°	80.4°
C10	C11	C12	O11	120.0°	119.9°
C10	C11	C12	H11	119.2°	119.9°
C10	C11	O11	H11	119.3°	120.1°
C10	C11	O11	HO11	108.2°	65.6°
C10	C11	C12	H12	60.5°	58.9°
C10	N10	C1M	HN10	120.0°	123.9°
C10	N10	C1M	H1M	26.2°	175.3°
C10	N10	C1M	H1MA	93.8°	55.3°
C10	N10	C1M	H1MB	146.2°	64.7°
N10	C10	C11	C12	179.7°	179.8°
N10	C10	C11	O11	59.0°	60.4°
N10	C10	C11	H11	61.8°	59.8°
H10	C10	N10	C1M	57.8°	35.9°
H10	C10	N10	HN10	177.8°	159.8°
H10	C10	C11	C12	60.4°	60.5°
H10	C10	C11	O11	60.2°	59.4°
H10	C10	C11	H11	179.0°	179.5°
N10	C1M	H1M	H1MA	120.0°	120.1°
N10	C1M	H1M	H1MB	120.0°	120.0°
N10	C1M	H1MA	H1MB	120.0°	120.0°
HN10	N10	C1M	H1M	146.2°	60.8°
HN10	N10	C1M	H1MA	26.2°	179.1°
HN10	N10	C1M	H1MB	93.8°	59.2°
H1M	C1M	H1MA	H1MB	120.0°	119.9°
C12	C11	O11	H11	118.6°	120.3°
C12	C11	O11	HO11	129.7°	174.8°
O11	C11	C12	H12	59.5°	61.0°
H11	C11	O11	HO11	11.1°	54.5°
H11	C11	C12	H12	179.7°	178.9°

Definition date:	2009-06-30
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	3I0O