PRD_900013

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C1	O1	sing	1.43Å	1.45Å
C1	O5	sing	1.43Å	1.42Å
C1	H1	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.51Å
C2	O2	sing	1.43Å	1.47Å
C2	H2	sing	1.09Å	1.11Å
C3	C4	sing	1.53Å	1.54Å
C3	O3	sing	1.43Å	1.45Å
C3	H3	sing	1.09Å	1.12Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.43Å	1.44Å
C4	H4	sing	1.09Å	1.12Å
C5	C6	sing	1.53Å	1.53Å
C5	O5	sing	1.42Å	1.41Å
C5	H5	sing	1.09Å	1.12Å
C6	O6	sing	1.43Å	1.43Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C11	C12	sing	1.53Å	1.55Å
C11	O81	sing	1.43Å	1.47Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.54Å	1.51Å
C12	O1	sing	1.43Å	1.45Å
C12	O10	sing	1.44Å	1.45Å
C13	C14	sing	1.55Å	1.50Å
C13	O91	sing	1.43Å	1.40Å
C13	H13	sing	1.09Å	1.11Å
C14	C15	sing	1.55Å	1.50Å
C14	O71	sing	1.43Å	1.42Å
C14	H14	sing	1.09Å	1.12Å
C15	C16	sing	1.53Å	1.54Å
C15	O10	sing	1.44Å	1.45Å
C15	H15	sing	1.09Å	1.12Å
C16	O51	sing	1.43Å	1.46Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
O2	S2	sing	1.52Å	1.49Å
O22	S2	doub	1.42Å	1.46Å
O23	S2	doub	1.42Å	1.47Å
O24	S2	sing	1.52Å	1.45Å
O24	H24	sing	0.97Å	0.95Å
O3	S3	sing	1.52Å	1.49Å
O32	S3	doub	1.42Å	1.46Å
O33	S3	doub	1.42Å	1.47Å
O34	S3	sing	1.52Å	1.45Å
O34	H34	sing	0.97Å	0.95Å
O4	S4	sing	1.52Å	1.43Å
O42	S4	doub	1.42Å	1.42Å
O43	S4	doub	1.42Å	1.42Å
O44	S4	sing	1.52Å	1.45Å
O44	H44	sing	0.97Å	0.95Å
O6	S6	sing	1.52Å	1.47Å
O62	S6	doub	1.42Å	1.44Å
O63	S6	doub	1.42Å	1.43Å
O64	S6	sing	1.52Å	1.44Å
O64	H64	sing	0.97Å	0.95Å
O51	S14	sing	1.52Å	1.46Å
O52	S14	doub	1.42Å	1.44Å
O53	S14	doub	1.42Å	1.45Å
O54	S14	sing	1.52Å	1.43Å
O54	H54	sing	0.97Å	0.95Å
O71	S13	sing	1.52Å	1.45Å
O72	S13	doub	1.42Å	1.46Å
O73	S13	doub	1.42Å	1.45Å
O74	S13	sing	1.52Å	1.46Å
O74	H74	sing	0.97Å	0.95Å
O81	S11	sing	1.52Å	1.46Å
O82	S11	doub	1.42Å	1.45Å
O83	S11	doub	1.42Å	1.46Å
O84	S11	sing	1.52Å	1.44Å
O84	H84	sing	0.97Å	0.95Å
O91	S12	sing	1.52Å	1.39Å
O92	S12	doub	1.42Å	1.44Å
O93	S12	doub	1.42Å	1.44Å
O94	S12	sing	1.52Å	1.44Å
O94	H94	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	109.6°	109.3°
C2	C1	O5	105.7°	109.8°
C2	C1	H1	112.0°	109.5°
C1	C2	C3	102.8°	109.1°
C1	C2	O2	109.9°	109.5°
C1	C2	H2	115.3°	109.6°
O1	C1	O5	109.9°	109.4°
O1	C1	H1	107.9°	109.4°
C1	O1	C12	122.9°	106.8°
O5	C1	H1	111.7°	109.4°
C1	O5	C5	110.6°	107.6°
C3	C2	O2	114.3°	109.6°
C3	C2	H2	111.0°	109.6°
C2	C3	C4	108.9°	108.6°
C2	C3	O3	111.0°	109.6°
C2	C3	H3	109.5°	109.6°
O2	C2	H2	104.0°	109.4°
C2	O2	S2	123.6°	106.8°
C4	C3	O3	111.4°	109.7°
C4	C3	H3	109.1°	109.6°
C3	C4	C5	112.8°	109.0°
C3	C4	O4	101.2°	109.6°
C3	C4	H4	112.1°	109.5°
O3	C3	H3	106.9°	109.6°
C3	O3	S3	123.8°	106.9°
C5	C4	O4	107.1°	109.6°
C5	C4	H4	106.6°	109.7°
C4	C5	C6	121.8°	109.4°
C4	C5	O5	110.0°	109.8°
C4	C5	H5	98.7°	109.4°
O4	C4	H4	117.2°	109.5°
C4	O4	S4	118.2°	106.8°
C6	C5	O5	104.9°	109.4°
C6	C5	H5	104.4°	109.4°
C5	C6	O6	114.7°	109.4°
C5	C6	H61	110.4°	109.4°
C5	C6	H62	110.3°	109.5°
O5	C5	H5	117.6°	109.4°
O6	C6	H61	110.3°	109.5°
O6	C6	H62	110.3°	109.4°
C6	O6	S6	121.9°	106.8°
H61	C6	H62	99.9°	109.5°
C12	C11	O81	112.9°	109.4°
C12	C11	H111	110.9°	109.5°
C12	C11	H112	110.9°	109.5°
C11	C12	C13	108.7°	109.8°
C11	C12	O1	110.9°	109.9°
C11	C12	O10	109.6°	109.9°
O81	C11	H111	111.0°	109.5°
O81	C11	H112	111.0°	109.4°
C11	O81	S11	119.4°	106.8°
H111	C11	H112	99.4°	109.5°
C13	C12	O1	112.6°	109.9°
C13	C12	O10	104.1°	107.4°
C12	C13	C14	107.4°	104.0°
C12	C13	O91	109.3°	110.6°
C12	C13	H13	107.9°	110.7°
O1	C12	O10	110.7°	109.9°
C12	O10	C15	112.5°	107.0°
C14	C13	O91	98.1°	110.5°
C14	C13	H13	117.5°	110.5°
C13	C14	C15	108.1°	102.0°
C13	C14	O71	110.0°	110.8°
C13	C14	H14	113.0°	111.0°
O91	C13	H13	116.0°	110.4°
C13	O91	S12	116.0°	106.8°
C15	C14	O71	116.8°	110.9°
C15	C14	H14	105.5°	110.9°
C14	C15	C16	109.4°	110.7°
C14	C15	O10	104.6°	103.5°
C14	C15	H15	112.4°	110.6°
O71	C14	H14	103.5°	110.8°
C14	O71	S13	110.2°	106.8°
C16	C15	O10	109.0°	110.6°
C16	C15	H15	108.4°	110.5°
C15	C16	O51	114.6°	109.5°
C15	C16	H161	110.4°	109.5°
C15	C16	H162	110.3°	109.5°
O10	C15	H15	112.9°	110.6°
O51	C16	H161	110.3°	109.5°
O51	C16	H162	110.3°	109.4°
C16	O51	S14	123.8°	106.9°
H161	C16	H162	99.9°	109.5°
O2	S2	O22	107.8°	105.8°
O2	S2	O23	111.1°	105.8°
O2	S2	O24	111.7°	107.4°
O22	S2	O23	110.1°	125.3°
O22	S2	O24	109.1°	105.7°
O23	S2	O24	107.1°	105.8°
S2	O24	H24	111.7°	106.8°
O3	S3	O32	113.6°	105.8°
O3	S3	O33	107.6°	105.8°
O3	S3	O34	110.4°	107.4°
O32	S3	O33	109.3°	125.4°
O32	S3	O34	105.9°	105.7°
O33	S3	O34	110.0°	105.7°
S3	O34	H34	110.5°	106.8°
O4	S4	O42	107.4°	105.8°
O4	S4	O43	106.5°	105.8°
O4	S4	O44	113.6°	107.4°
O42	S4	O43	108.6°	125.3°
O42	S4	O44	107.9°	105.7°
O43	S4	O44	112.7°	105.7°
S4	O44	H44	113.5°	106.9°
O6	S6	O62	111.4°	105.7°
O6	S6	O63	112.1°	105.7°
O6	S6	O64	106.9°	107.4°
O62	S6	O63	108.0°	125.4°
O62	S6	O64	110.6°	105.8°
O63	S6	O64	107.8°	105.8°
S6	O64	H64	106.8°	106.7°
O51	S14	O52	112.1°	105.8°
O51	S14	O53	108.1°	105.7°
O51	S14	O54	110.4°	107.4°
O52	S14	O53	111.9°	125.4°
O52	S14	O54	107.8°	105.7°
O53	S14	O54	106.5°	105.7°
S14	O54	H54	110.5°	106.8°
O71	S13	O72	109.4°	105.8°
O71	S13	O73	109.4°	105.7°
O71	S13	O74	110.6°	107.4°
O72	S13	O73	110.6°	125.4°
O72	S13	O74	110.5°	105.8°
O73	S13	O74	106.3°	105.7°
S13	O74	H74	110.6°	106.9°
O81	S11	O82	108.2°	105.8°
O81	S11	O83	112.0°	105.7°
O81	S11	O84	108.5°	107.4°
O82	S11	O83	112.0°	125.4°
O82	S11	O84	109.2°	105.8°
O83	S11	O84	106.8°	105.8°
S11	O84	H84	108.5°	106.9°
O91	S12	O92	109.6°	105.8°
O91	S12	O93	109.4°	105.8°
O91	S12	O94	107.8°	107.4°
O92	S12	O93	107.4°	125.4°
O92	S12	O94	109.6°	105.8°
O93	S12	O94	113.1°	105.7°
S12	O94	H94	107.9°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	115.7°	120.3°
C2	C1	O1	H1	122.2°	119.9°
C2	C1	O5	H1	122.0°	120.2°
C1	C2	C3	O2	119.0°	119.9°
C1	C2	C3	H2	123.7°	119.9°
C1	C2	O2	H2	123.9°	120.1°
C1	C2	C3	C4	61.5°	53.8°
C1	C2	C3	O3	175.5°	173.6°
C1	C2	C3	H3	57.6°	66.0°
C2	C1	O5	C5	75.6°	67.5°
C2	C1	O1	C12	159.9°	169.4°
C1	C2	O2	S2	151.1°	105.7°
O1	C1	O5	H1	119.7°	119.9°
O1	C1	C2	C3	43.1°	58.8°
O1	C1	C2	O2	78.9°	61.2°
O1	C1	C2	H2	163.9°	178.7°
O1	C1	O5	C5	42.7°	52.5°
C1	O1	C12	C11	99.3°	38.2°
C1	O1	C12	C13	138.7°	159.2°
C1	O1	C12	O10	22.6°	82.8°
O5	C1	C2	C3	75.3°	61.2°
O5	C1	C2	O2	162.7°	178.8°
O5	C1	C2	H2	45.6°	58.7°
C1	O5	C5	C4	57.4°	67.6°
C1	O5	C5	C6	170.0°	172.3°
C1	O5	C5	H5	54.5°	52.5°
O5	C1	O1	C12	84.4°	70.4°
H1	C1	C2	C3	162.9°	178.6°
H1	C1	C2	O2	40.8°	58.6°
H1	C1	C2	H2	76.3°	61.4°
H1	C1	O5	C5	162.4°	172.3°
H1	C1	O1	C12	37.6°	49.5°
C3	C2	O2	H2	121.1°	120.2°
C2	C3	C4	O3	122.8°	119.8°
C2	C3	C4	H3	119.4°	119.8°
C2	C3	O3	H3	119.4°	120.4°
C2	C3	C4	C5	48.3°	53.8°
C2	C3	C4	O4	162.4°	173.7°
C2	C3	C4	H4	72.0°	66.2°
C3	C2	O2	S2	94.0°	134.6°
C2	C3	O3	S3	103.8°	122.6°
O2	C2	C3	C4	179.5°	173.7°
O2	C2	C3	O3	56.4°	66.4°
O2	C2	C3	H3	61.4°	53.9°
C2	O2	S2	O22	152.6°	177.7°
C2	O2	S2	O23	31.9°	42.9°
C2	O2	S2	O24	87.6°	69.8°
H2	C2	C3	C4	62.2°	66.2°
H2	C2	C3	O3	60.8°	53.7°
H2	C2	C3	H3	178.6°	174.1°
H2	C2	O2	S2	27.2°	14.4°
C4	C3	O3	H3	119.1°	120.4°
C3	C4	C5	O4	110.4°	119.9°
C3	C4	C5	H4	123.4°	119.9°
C3	C4	O4	H4	122.2°	120.2°
C3	C4	C5	C6	167.2°	178.6°
C3	C4	C5	O5	44.0°	61.4°
C3	C4	C5	H5	79.7°	58.7°
C4	C3	O3	S3	134.6°	118.2°
C3	C4	O4	S4	90.8°	107.1°
O3	C3	C4	C5	171.1°	173.6°
O3	C3	C4	O4	74.8°	66.5°
O3	C3	C4	H4	50.8°	53.7°
C3	O3	S3	O32	33.9°	180.0°
C3	O3	S3	O33	155.1°	45.1°
C3	O3	S3	O34	84.9°	67.5°
H3	C3	C4	C5	71.1°	66.0°
H3	C3	C4	O4	42.9°	53.9°
H3	C3	C4	H4	168.6°	174.1°
H3	C3	O3	S3	15.6°	2.2°
C5	C4	O4	H4	119.6°	120.3°
C4	C5	C6	O5	125.5°	120.3°
C4	C5	C6	H5	110.1°	119.8°
C4	C5	O5	H5	111.9°	120.1°
C4	C5	C6	O6	12.0°	172.3°
C4	C5	C6	H61	113.3°	52.3°
C4	C5	C6	H62	137.2°	67.8°
C5	C4	O4	S4	150.9°	133.4°
O4	C4	C5	C6	82.4°	58.7°
O4	C4	C5	O5	154.4°	178.8°
O4	C4	C5	H5	30.7°	61.1°
C4	O4	S4	O42	122.7°	179.0°
C4	O4	S4	O43	6.6°	44.2°
C4	O4	S4	O44	118.0°	68.4°
H4	C4	C5	C6	43.8°	61.5°
H4	C4	C5	O5	79.4°	58.5°
H4	C4	C5	H5	156.9°	178.6°
H4	C4	O4	S4	31.3°	13.0°
C6	C5	O5	H5	115.5°	119.8°
C5	C6	O6	H61	125.3°	120.0°
C5	C6	O6	H62	125.3°	120.0°
C5	C6	H61	H62	116.2°	120.1°
C5	C6	O6	S6	123.8°	151.1°
O5	C5	C6	O6	137.5°	52.0°
O5	C5	C6	H61	12.2°	68.0°
O5	C5	C6	H62	97.2°	171.9°
H5	C5	C6	O6	98.2°	67.9°
H5	C5	C6	H61	136.5°	172.1°
H5	C5	C6	H62	27.1°	52.1°
O6	C6	H61	H62	116.1°	120.0°
C6	O6	S6	O62	49.6°	46.5°
C6	O6	S6	O63	71.6°	178.8°
C6	O6	S6	O64	170.5°	66.2°
H61	C6	O6	S6	110.9°	31.2°
H62	C6	O6	S6	1.5°	88.9°
C12	C11	O81	H111	125.2°	120.0°
C12	C11	O81	H112	125.3°	120.0°
C12	C11	H111	H112	116.8°	120.1°
C11	C12	C13	O1	123.2°	121.0°
C11	C12	C13	O10	116.7°	119.5°
C11	C12	O1	O10	121.9°	121.1°
C11	C12	C13	C14	129.2°	117.6°
C11	C12	C13	O91	125.3°	123.8°
C11	C12	C13	H13	1.6°	1.1°
C11	C12	O10	C15	134.9°	93.0°
C12	C11	O81	S11	95.4°	180.0°
O81	C11	H111	H112	116.8°	120.0°
O81	C11	C12	C13	58.5°	164.3°
O81	C11	C12	O1	65.8°	74.7°
O81	C11	C12	O10	171.7°	46.4°
C11	O81	S11	O82	68.7°	157.4°
C11	O81	S11	O83	167.3°	22.6°
C11	O81	S11	O84	49.6°	90.0°
H111	C11	C12	C13	66.8°	75.7°
H111	C11	C12	O1	168.9°	45.3°
H111	C11	C12	O10	46.4°	166.4°
H111	C11	O81	S11	139.4°	60.0°
H112	C11	C12	C13	176.2°	44.3°
H112	C11	C12	O1	59.5°	165.3°
H112	C11	C12	O10	63.1°	73.6°
H112	C11	O81	S11	29.9°	60.0°
C13	C12	O1	O10	116.1°	118.0°
C12	C13	C14	O91	113.2°	118.7°
C12	C13	C14	H13	121.8°	118.9°
C12	C13	O91	H13	122.1°	122.9°
C12	C13	C14	C15	2.7°	21.0°
C12	C13	C14	O71	131.2°	139.2°
C12	C13	C14	H14	113.7°	97.2°
C13	C12	O10	C15	18.8°	26.4°
C12	C13	O91	S12	87.4°	121.4°
O1	C12	C13	C14	107.6°	121.4°
O1	C12	C13	O91	2.1°	2.8°
O1	C12	C13	H13	124.8°	119.9°
O1	C12	O10	C15	102.5°	145.9°
O10	C12	C13	C14	12.5°	1.9°
O10	C12	C13	O91	118.0°	116.7°
O10	C12	C13	H13	115.2°	120.6°
C12	O10	C15	C14	17.2°	40.1°
C12	O10	C15	C16	99.8°	158.8°
C12	O10	C15	H15	139.8°	78.4°
C14	C13	O91	H13	126.1°	122.5°
C13	C14	C15	O71	124.6°	118.1°
C13	C14	C15	H14	121.2°	118.2°
C13	C14	O71	H14	121.0°	123.7°
C13	C14	C15	C16	108.4°	155.7°
C13	C14	C15	O10	8.3°	37.1°
C13	C14	C15	H15	131.2°	81.4°
C13	C14	O71	S13	72.9°	106.9°
C14	C13	O91	S12	160.8°	124.0°
O91	C13	C14	C15	115.9°	139.7°
O91	C13	C14	O71	115.5°	102.1°
O91	C13	C14	H14	0.5°	21.5°
C13	O91	S12	O92	179.2°	178.6°
C13	O91	S12	O93	63.4°	43.8°
C13	O91	S12	O94	60.0°	68.8°
H13	C13	C14	C15	119.1°	97.9°
H13	C13	C14	O71	9.5°	20.3°
H13	C13	C14	H14	124.5°	143.9°
H13	C13	O91	S12	34.7°	1.5°
C15	C14	O71	H14	115.4°	123.7°
C14	C15	C16	O10	113.9°	114.2°
C14	C15	C16	H15	122.9°	122.9°
C14	C15	O10	H15	122.6°	118.5°
C14	C15	C16	O51	61.6°	179.6°
C14	C15	C16	H161	63.7°	60.3°
C14	C15	C16	H162	173.2°	59.6°
C15	C14	O71	S13	163.5°	140.5°
O71	C14	C15	C16	127.1°	86.2°
O71	C14	C15	O10	116.3°	155.2°
O71	C14	C15	H15	6.6°	36.7°
C14	O71	S13	O72	170.5°	177.2°
C14	O71	S13	O73	49.2°	42.5°
C14	O71	S13	O74	67.6°	70.1°
H14	C14	C15	C16	12.8°	37.5°
H14	C14	C15	O10	129.4°	81.1°
H14	C14	C15	H15	107.7°	160.4°
H14	C14	O71	S13	48.1°	16.8°
C16	C15	O10	H15	120.5°	122.8°
C15	C16	O51	H161	125.3°	120.1°
C15	C16	O51	H162	125.2°	120.0°
C15	C16	H161	H162	116.2°	120.0°
C15	C16	O51	S14	74.5°	177.7°
O10	C15	C16	O51	175.4°	65.4°
O10	C15	C16	H161	50.2°	174.5°
O10	C15	C16	H162	59.3°	54.5°
H15	C15	C16	O51	61.3°	57.5°
H15	C15	C16	H161	173.4°	62.6°
H15	C15	C16	H162	63.9°	177.4°
O51	C16	H161	H162	116.2°	119.9°
C16	O51	S14	O52	13.1°	175.7°
C16	O51	S14	O53	110.7°	40.9°
C16	O51	S14	O54	133.2°	71.7°
H161	C16	O51	S14	50.8°	62.2°
H162	C16	O51	S14	160.3°	57.8°
O2	S2	O22	O23	121.3°	123.1°
O2	S2	O22	O24	121.5°	113.8°
O2	S2	O23	O24	122.2°	113.8°
O2	S2	O24	H24	180.0°	180.0°
O22	S2	O23	O24	118.5°	123.1°
O22	S2	O24	H24	61.0°	67.3°
O23	S2	O24	H24	58.2°	67.4°
O3	S3	O32	O33	120.2°	123.2°
O3	S3	O32	O34	121.3°	113.7°
O3	S3	O33	O34	120.3°	113.7°
O3	S3	O34	H34	180.0°	179.9°
O32	S3	O33	O34	115.8°	123.1°
O32	S3	O34	H34	56.6°	67.4°
O33	S3	O34	H34	61.4°	67.4°
O4	S4	O42	O43	114.8°	123.2°
O4	S4	O42	O44	122.8°	113.8°
O4	S4	O43	O44	125.2°	113.8°
O4	S4	O44	H44	180.0°	180.0°
O42	S4	O43	O44	119.5°	123.1°
O42	S4	O44	H44	61.1°	67.4°
O43	S4	O44	H44	58.8°	67.4°
O6	S6	O62	O63	123.5°	123.1°
O6	S6	O62	O64	118.7°	113.7°
O6	S6	O63	O64	117.4°	113.7°
O6	S6	O64	H64	180.0°	180.0°
O62	S6	O63	O64	119.5°	123.2°
O62	S6	O64	H64	58.6°	67.4°
O63	S6	O64	H64	59.3°	67.5°
O51	S14	O52	O53	121.6°	123.2°
O51	S14	O52	O54	121.7°	113.7°
O51	S14	O53	O54	118.6°	113.7°
O51	S14	O54	H54	180.0°	175.0°
O52	S14	O53	O54	117.5°	123.1°
O52	S14	O54	H54	57.3°	72.3°
O53	S14	O54	H54	62.9°	62.5°
O71	S13	O72	O73	120.5°	123.1°
O71	S13	O72	O74	122.1°	113.8°
O71	S13	O73	O74	119.5°	113.7°
O71	S13	O74	H74	180.0°	180.0°
O72	S13	O73	O74	119.9°	123.2°
O72	S13	O74	H74	58.6°	67.3°
O73	S13	O74	H74	61.4°	67.5°
O81	S11	O82	O83	124.0°	123.1°
O81	S11	O82	O84	117.9°	113.8°
O81	S11	O83	O84	118.6°	113.7°
O81	S11	O84	H84	180.0°	180.0°
O82	S11	O83	O84	119.5°	123.1°
O82	S11	O84	H84	62.3°	67.4°
O83	S11	O84	H84	59.0°	67.4°
O91	S12	O92	O93	118.7°	123.2°
O91	S12	O92	O94	118.1°	113.7°
O91	S12	O93	O94	120.2°	113.7°
O91	S12	O94	H94	179.9°	180.0°
O92	S12	O93	O94	121.0°	123.2°
O92	S12	O94	H94	60.7°	67.4°
O93	S12	O94	H94	59.0°	67.5°

Release date:	2020-07-29
Last modified:	2020-07-29
Processing site:	RCSB