PRD_900026

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.57Å
C1	O3	sing	1.43Å	1.45Å
C1	C4	sing	1.53Å	1.55Å
C1	H1	sing	1.09Å	1.11Å
C2	O5	sing	1.43Å	1.46Å
C2	C6	sing	1.53Å	1.55Å
C2	H2	sing	1.09Å	1.12Å
O3	C7	sing	1.43Å	1.47Å
C4	C8	sing	1.53Å	1.53Å
C4	O9	sing	1.43Å	1.43Å
C4	H4	sing	1.09Å	1.12Å
O5	C10	sing	1.43Å	1.45Å
C6	O11	sing	1.43Å	1.44Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C7	C12	sing	1.54Å	1.56Å
C7	O13	sing	1.42Å	1.47Å
C7	H7	sing	1.09Å	1.12Å
C8	C10	sing	1.53Å	1.54Å
C8	N14	sing	1.47Å	1.46Å
C8	H8	sing	1.09Å	1.12Å
O9	HO9	sing	0.97Å	0.95Å
C10	O15	sing	1.43Å	1.44Å
C10	H10	sing	1.09Å	1.12Å
O11	S16	sing	1.52Å	1.54Å
C12	C17	sing	1.54Å	1.57Å
C12	O18	sing	1.43Å	1.45Å
C12	H12	sing	1.09Å	1.12Å
O13	C19	sing	1.34Å	1.37Å
N14	S20	sing	1.66Å	1.65Å
N14	H14	sing	0.97Å	1.02Å
O15	H15	sing	0.97Å	0.95Å
S16	O21	doub	1.45Å	1.43Å
S16	O22	doub	1.45Å	1.41Å
S16	O23	sing	1.45Å	1.66Å
C17	C24	sing	1.51Å	1.53Å
C17	O25	sing	1.43Å	1.43Å
C17	H17	sing	1.09Å	1.12Å
O18	S26	sing	1.52Å	1.54Å
C19	C24	doub	1.32Å	1.35Å
C19	C27	sing	1.47Å	1.47Å
S20	O28	doub	1.45Å	1.42Å
S20	O29	doub	1.45Å	1.42Å
S20	O30	sing	1.45Å	1.66Å
C24	H24	sing	1.08Å	1.10Å
O25	H25	sing	0.97Å	0.95Å
S26	O31	doub	1.45Å	1.42Å
S26	O32	doub	1.45Å	1.43Å
S26	O33	sing	1.45Å	1.66Å
C27	O34	sing	1.22Å	1.21Å
C27	O35	doub	1.22Å	1.40Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O3	110.6°	109.5°
C2	C1	C4	107.4°	109.0°
C2	C1	H1	112.3°	109.6°
C1	C2	O5	112.8°	109.8°
C1	C2	C6	110.1°	109.4°
C1	C2	H2	106.9°	109.4°
O3	C1	C4	115.3°	109.6°
O3	C1	H1	103.9°	109.5°
C1	O3	C7	112.2°	106.7°
C4	C1	H1	107.4°	109.5°
C1	C4	C8	109.9°	108.6°
C1	C4	O9	108.7°	109.6°
C1	C4	H4	110.1°	109.6°
O5	C2	C6	110.2°	109.4°
O5	C2	H2	106.9°	109.4°
C2	O5	C10	112.2°	107.6°
C6	C2	H2	109.7°	109.4°
C2	C6	O11	111.7°	109.5°
C2	C6	H61	111.4°	109.5°
C2	C6	H62	111.4°	109.5°
O3	C7	C12	111.3°	109.5°
O3	C7	O13	109.9°	109.5°
O3	C7	H7	107.3°	109.6°
C8	C4	O9	110.8°	109.7°
C8	C4	H4	108.0°	109.6°
C4	C8	C10	108.4°	109.1°
C4	C8	N14	109.4°	109.6°
C4	C8	H8	110.4°	109.6°
O9	C4	H4	109.3°	109.6°
C4	O9	HO9	108.7°	106.8°
O5	C10	C8	110.9°	109.8°
O5	C10	O15	109.7°	109.4°
O5	C10	H10	108.5°	109.4°
O11	C6	H61	111.4°	109.4°
O11	C6	H62	111.4°	109.5°
C6	O11	S16	108.1°	106.8°
H61	C6	H62	99.0°	109.5°
C12	C7	O13	107.5°	109.3°
C12	C7	H7	109.7°	109.4°
C7	C12	C17	108.9°	107.4°
C7	C12	O18	108.5°	110.0°
C7	C12	H12	110.2°	109.8°
O13	C7	H7	111.1°	109.5°
C7	O13	C19	119.7°	110.2°
C10	C8	N14	109.9°	109.5°
C10	C8	H8	109.9°	109.5°
C8	C10	O15	109.9°	109.4°
C8	C10	H10	108.3°	109.4°
N14	C8	H8	108.9°	109.5°
C8	N14	S20	119.4°	120.0°
C8	N14	H14	108.6°	120.0°
O15	C10	H10	109.6°	109.4°
C10	O15	H15	109.7°	106.8°
O11	S16	O21	110.2°	106.4°
O11	S16	O22	109.2°	106.4°
O11	S16	O23	110.2°	106.4°
C17	C12	O18	108.5°	109.9°
C17	C12	H12	110.1°	109.9°
C12	C17	C24	112.0°	108.2°
C12	C17	O25	109.6°	109.8°
C12	C17	H17	107.6°	109.7°
O18	C12	H12	110.6°	109.9°
C12	O18	S26	111.6°	106.8°
O13	C19	C24	121.2°	126.4°
O13	C19	C27	118.2°	116.8°
S20	N14	H14	108.6°	120.0°
N14	S20	O28	109.7°	106.5°
N14	S20	O29	109.3°	106.4°
N14	S20	O30	109.2°	106.4°
O21	S16	O22	108.6°	112.4°
O21	S16	O23	109.5°	112.4°
O22	S16	O23	109.1°	112.3°
C24	C17	O25	109.1°	109.7°
C24	C17	H17	108.0°	109.8°
C17	C24	C19	122.2°	122.3°
C17	C24	H24	125.1°	118.9°
O25	C17	H17	110.5°	109.7°
C17	O25	H25	109.6°	106.7°
O18	S26	O31	108.1°	106.4°
O18	S26	O32	110.4°	106.4°
O18	S26	O33	110.4°	106.4°
C24	C19	C27	120.6°	116.8°
C19	C24	H24	112.6°	118.8°
C19	C27	O34	119.4°	120.0°
C19	C27	O35	120.9°	120.0°
O28	S20	O29	109.2°	112.3°
O28	S20	O30	109.8°	112.3°
O29	S20	O30	109.6°	112.4°
O31	S26	O32	108.9°	112.3°
O31	S26	O33	109.1°	112.3°
O32	S26	O33	109.9°	112.4°
O34	C27	O35	119.7°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O3	C4	122.0°	119.6°
C2	C1	O3	H1	120.8°	120.3°
C2	C1	C4	H1	121.0°	120.0°
C1	C2	O5	C6	123.5°	120.0°
C1	C2	O5	H2	117.3°	120.1°
C1	C2	C6	H2	117.5°	119.9°
C2	C1	O3	C7	64.1°	101.6°
C2	C1	C4	C8	56.7°	53.8°
C2	C1	C4	O9	178.1°	173.6°
C2	C1	C4	H4	62.2°	66.0°
C1	C2	O5	C10	56.9°	67.6°
C1	C2	C6	O11	86.4°	174.7°
C1	C2	C6	H61	38.8°	54.7°
C1	C2	C6	H62	148.3°	65.3°
O3	C1	C4	H1	115.3°	120.2°
O3	C1	C2	O5	178.7°	178.8°
O3	C1	C2	C6	55.1°	58.8°
O3	C1	C2	H2	64.1°	61.1°
O3	C1	C4	C8	179.6°	173.6°
O3	C1	C4	O9	58.2°	66.5°
O3	C1	C4	H4	61.5°	53.9°
C1	O3	C7	C12	144.9°	170.1°
C1	O3	C7	O13	96.1°	70.1°
C1	O3	C7	H7	24.8°	50.1°
C4	C1	C2	O5	54.8°	61.3°
C4	C1	C2	C6	178.3°	178.6°
C4	C1	C2	H2	62.5°	58.8°
C4	C1	O3	C7	57.9°	138.8°
C1	C4	C8	O9	120.1°	119.8°
C1	C4	C8	H4	120.2°	119.7°
C1	C4	O9	H4	120.2°	120.4°
C1	C4	C8	C10	60.2°	53.8°
C1	C4	C8	N14	179.9°	173.6°
C1	C4	C8	H8	60.2°	66.1°
C1	C4	O9	HO9	180.0°	179.9°
H1	C1	C2	O5	63.1°	58.6°
H1	C1	C2	C6	60.5°	61.4°
H1	C1	C2	H2	179.7°	178.7°
H1	C1	O3	C7	175.1°	18.7°
H1	C1	C4	C8	64.4°	66.2°
H1	C1	C4	O9	57.1°	53.7°
H1	C1	C4	H4	176.8°	174.1°
O5	C2	C6	H2	117.4°	119.9°
O5	C2	C6	O11	38.7°	65.0°
O5	C2	C6	H61	163.9°	175.0°
O5	C2	C6	H62	86.6°	55.0°
C2	O5	C10	C8	58.9°	67.6°
C2	O5	C10	O15	62.6°	52.5°
C2	O5	C10	H10	177.8°	172.4°
C6	C2	O5	C10	179.6°	172.4°
C2	C6	O11	H61	125.3°	120.0°
C2	C6	O11	H62	125.3°	120.0°
C2	C6	H61	H62	117.3°	120.0°
C2	C6	O11	S16	149.9°	180.0°
H2	C2	O5	C10	60.4°	52.5°
H2	C2	C6	O11	156.1°	54.9°
H2	C2	C6	H61	78.6°	65.1°
H2	C2	C6	H62	30.8°	174.9°
O3	C7	C12	O13	120.4°	119.9°
O3	C7	C12	H7	118.6°	120.1°
O3	C7	O13	H7	118.6°	120.2°
O3	C7	C12	C17	61.3°	171.4°
O3	C7	C12	O18	179.2°	51.8°
O3	C7	C12	H12	59.6°	69.2°
O3	C7	O13	C19	70.8°	176.9°
C8	C4	O9	H4	118.9°	120.5°
C4	C8	C10	O5	60.3°	61.3°
C4	C8	C10	N14	119.5°	119.9°
C4	C8	C10	H8	120.7°	119.9°
C4	C8	N14	H8	120.7°	120.3°
C8	C4	O9	HO9	59.1°	60.8°
C4	C8	C10	O15	61.1°	58.8°
C4	C8	C10	H10	179.3°	178.6°
C4	C8	N14	S20	106.0°	145.0°
C4	C8	N14	H14	128.8°	34.9°
O9	C4	C8	C10	179.6°	173.6°
O9	C4	C8	N14	59.8°	66.6°
O9	C4	C8	H8	60.0°	53.7°
H4	C4	C8	C10	60.0°	66.0°
H4	C4	C8	N14	59.9°	53.9°
H4	C4	C8	H8	179.6°	174.1°
H4	C4	O9	HO9	59.8°	59.7°
O5	C10	C8	O15	121.4°	120.1°
O5	C10	C8	H10	119.0°	120.1°
O5	C10	C8	N14	179.8°	178.8°
O5	C10	C8	H8	60.4°	58.6°
O5	C10	O15	H10	119.0°	119.8°
O5	C10	O15	H15	180.0°	59.9°
O11	C6	H61	H62	117.3°	120.0°
C6	O11	S16	O21	61.7°	75.0°
C6	O11	S16	O22	179.1°	165.0°
C6	O11	S16	O23	59.3°	45.0°
H61	C6	O11	S16	24.6°	60.0°
H62	C6	O11	S16	84.8°	60.0°
C12	C7	O13	H7	120.1°	119.9°
C7	C12	C17	O18	117.9°	119.7°
C7	C12	C17	H12	121.0°	119.4°
C7	C12	O18	H12	121.0°	120.9°
C12	C7	O13	C19	50.5°	57.0°
C7	C12	C17	C24	41.7°	42.7°
C7	C12	C17	O25	79.5°	162.3°
C7	C12	C17	H17	160.3°	77.0°
C7	C12	O18	S26	102.7°	146.9°
O13	C7	C12	C17	59.1°	68.6°
O13	C7	C12	O18	58.8°	171.8°
O13	C7	C12	H12	180.0°	50.8°
C7	O13	C19	C24	20.4°	23.9°
C7	O13	C19	C27	160.2°	156.1°
H7	C7	C12	C17	179.9°	51.3°
H7	C7	C12	O18	62.1°	68.3°
H7	C7	C12	H12	59.0°	170.7°
H7	C7	O13	C19	170.6°	62.9°
C10	C8	N14	H8	120.4°	120.1°
C8	C10	O15	H10	118.9°	119.9°
C10	C8	N14	S20	135.2°	95.4°
C10	C8	N14	H14	9.9°	84.7°
C8	C10	O15	H15	57.9°	179.9°
N14	C8	C10	O15	58.5°	61.1°
N14	C8	C10	H10	61.2°	58.7°
C8	N14	S20	H14	125.2°	179.9°
C8	N14	S20	O28	66.8°	64.9°
C8	N14	S20	O29	173.5°	175.0°
C8	N14	S20	O30	53.6°	55.0°
H8	C8	C10	O15	178.2°	178.7°
H8	C8	C10	H10	58.6°	61.4°
H8	C8	N14	S20	14.7°	24.7°
H8	C8	N14	H14	110.5°	155.2°
H10	C10	O15	H15	61.0°	60.0°
O11	S16	O21	O22	119.5°	116.1°
O11	S16	O21	O23	121.4°	116.1°
O11	S16	O22	O23	120.6°	116.0°
C17	C12	O18	H12	120.9°	121.0°
C12	C17	C24	O25	121.5°	119.7°
C12	C17	C24	H17	118.3°	119.6°
C12	C17	O25	H17	118.4°	120.6°
C17	C12	O18	S26	139.1°	95.0°
C12	C17	C24	C19	12.5°	11.9°
C12	C17	C24	H24	167.5°	168.1°
C12	C17	O25	H25	180.0°	178.8°
O18	C12	C17	C24	76.2°	162.3°
O18	C12	C17	O25	162.6°	78.0°
O18	C12	C17	H17	42.4°	42.6°
C12	O18	S26	O31	173.3°	75.0°
C12	O18	S26	O32	67.6°	165.0°
C12	O18	S26	O33	54.1°	45.0°
H12	C12	C17	C24	162.7°	76.7°
H12	C12	C17	O25	41.4°	43.0°
H12	C12	C17	H17	78.8°	163.6°
H12	C12	O18	S26	18.3°	26.0°
O13	C19	C24	C17	0.2°	0.8°
O13	C19	C24	C27	179.3°	179.9°
O13	C19	C24	H24	179.8°	179.2°
O13	C19	C27	O34	23.4°	0.0°
O13	C19	C27	O35	157.2°	180.0°
N14	S20	O28	O29	119.8°	116.1°
N14	S20	O28	O30	120.0°	116.1°
N14	S20	O29	O30	119.6°	116.0°
H14	N14	S20	O28	168.0°	115.0°
H14	N14	S20	O29	48.2°	5.1°
H14	N14	S20	O30	71.7°	125.1°
O21	S16	O22	O23	119.3°	127.9°
C24	C17	O25	H17	118.7°	120.7°
C17	C24	C19	H24	180.0°	180.0°
C17	C24	C19	C27	179.1°	179.2°
C24	C17	O25	H25	57.1°	60.0°
O25	C17	C24	C19	109.0°	131.6°
O25	C17	C24	H24	71.0°	48.4°
H17	C17	C24	C19	130.8°	107.7°
H17	C17	C24	H24	49.2°	72.3°
H17	C17	O25	H25	61.6°	60.6°
O18	S26	O31	O32	120.0°	116.0°
O18	S26	O31	O33	120.1°	116.1°
O18	S26	O32	O33	122.0°	116.1°
C24	C19	C27	O34	156.0°	180.0°
C24	C19	C27	O35	23.4°	0.0°
C27	C19	C24	H24	0.9°	0.8°
C19	C27	O34	O35	179.4°	180.0°
O28	S20	O29	O30	120.3°	127.8°
O31	S26	O32	O33	119.4°	127.9°

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