PRD_900094

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.60Å
C1	O3	sing	1.43Å	1.44Å
C1	C4	sing	1.53Å	1.54Å
C1	H1	sing	1.09Å	1.11Å
C2	O5	sing	1.43Å	1.47Å
C2	C6	sing	1.53Å	1.55Å
C2	H2	sing	1.09Å	1.11Å
O3	C7	sing	1.43Å	1.49Å
C4	C8	sing	1.53Å	1.54Å
C4	O9	sing	1.43Å	1.44Å
C4	H4	sing	1.09Å	1.11Å
O5	C10	sing	1.43Å	1.47Å
C6	O11	sing	1.43Å	1.44Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C7	C12	sing	1.53Å	1.58Å
C7	O13	sing	1.42Å	1.49Å
C7	H7	sing	1.09Å	1.11Å
C8	C10	sing	1.53Å	1.55Å
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	1.45Å
C10	H10	sing	1.09Å	1.12Å
O11	H11	sing	0.97Å	0.95Å
C12	C17	sing	1.54Å	1.59Å
C12	O18	sing	1.43Å	1.45Å
C12	H12	sing	1.09Å	1.11Å
O13	C19	sing	1.34Å	1.38Å
N14	S20	sing	1.66Å	1.64Å
N14	H14	sing	0.97Å	1.02Å
O15	H15	sing	0.97Å	0.95Å
C17	C24	sing	1.51Å	1.55Å
C17	O25	sing	1.43Å	1.43Å
C17	H17	sing	1.09Å	1.12Å
O18	S26	sing	1.52Å	1.56Å
C19	C24	doub	1.32Å	1.37Å
C19	C27	sing	1.47Å	1.48Å
S20	O28	doub	1.45Å	1.43Å
S20	O29	doub	1.46Å	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	1.43Å
S26	O32	doub	1.45Å	1.44Å
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	111.2°	109.6°
C2	C1	C4	107.1°	109.1°
C2	C1	H1	112.1°	109.7°
C1	C2	O5	113.1°	109.7°
C1	C2	C6	110.8°	109.4°
C1	C2	H2	106.1°	109.4°
O3	C1	C4	115.2°	109.5°
O3	C1	H1	103.4°	109.5°
C1	O3	C7	115.4°	106.8°
C4	C1	H1	107.9°	109.5°
C1	C4	C8	110.5°	108.6°
C1	C4	O9	108.2°	109.8°
C1	C4	H4	110.2°	109.7°
O5	C2	C6	109.8°	109.4°
O5	C2	H2	107.3°	109.4°
C2	O5	C10	113.1°	107.6°
C6	C2	H2	109.6°	109.5°
C2	C6	O11	111.6°	109.4°
C2	C6	H61	111.4°	109.5°
C2	C6	H62	111.5°	109.5°
O3	C7	C12	111.9°	109.5°
O3	C7	O13	109.8°	109.5°
O3	C7	H7	107.0°	109.5°
C8	C4	O9	111.3°	109.6°
C8	C4	H4	107.1°	109.6°
C4	C8	C10	109.3°	109.0°
C4	C8	N14	110.3°	109.6°
C4	C8	H8	108.9°	109.5°
O9	C4	H4	109.5°	109.6°
C4	O9	HO9	108.1°	106.8°
O5	C10	C8	110.6°	109.8°
O5	C10	O15	109.9°	109.4°
O5	C10	H10	108.5°	109.5°
O11	C6	H61	111.4°	109.5°
O11	C6	H62	111.4°	109.5°
C6	O11	H11	111.6°	106.8°
H61	C6	H62	98.9°	109.5°
C12	C7	O13	107.4°	109.3°
C12	C7	H7	109.4°	109.5°
C7	C12	C17	109.0°	107.4°
C7	C12	O18	108.6°	110.0°
C7	C12	H12	109.8°	109.8°
O13	C7	H7	111.5°	109.6°
C7	O13	C19	120.4°	110.1°
C10	C8	N14	109.3°	109.6°
C10	C8	H8	110.0°	109.6°
C8	C10	O15	109.9°	109.3°
C8	C10	H10	108.6°	109.4°
N14	C8	H8	109.0°	109.6°
C8	N14	S20	118.9°	120.0°
C8	N14	H14	108.8°	120.0°
O15	C10	H10	109.3°	109.4°
C10	O15	H15	109.9°	106.8°
C17	C12	O18	107.6°	109.9°
C17	C12	H12	110.7°	109.9°
C12	C17	C24	113.4°	108.1°
C12	C17	O25	109.2°	109.8°
C12	C17	H17	106.8°	109.6°
O18	C12	H12	111.1°	109.9°
C12	O18	S26	113.8°	106.8°
O13	C19	C24	120.5°	126.5°
O13	C19	C27	117.9°	116.7°
S20	N14	H14	108.8°	120.0°
N14	S20	O28	109.9°	106.4°
N14	S20	O29	109.1°	106.4°
N14	S20	O30	109.0°	106.4°
C24	C17	O25	108.9°	109.8°
C24	C17	H17	107.1°	109.7°
C17	C24	C19	121.9°	122.3°
C17	C24	H24	125.1°	118.8°
O25	C17	H17	111.4°	109.7°
C17	O25	H25	109.2°	106.8°
O18	S26	O31	107.6°	106.4°
O18	S26	O32	111.0°	106.4°
O18	S26	O33	110.8°	106.4°
C24	C19	C27	121.5°	116.8°
C19	C24	H24	112.9°	118.9°
C19	C27	O34	119.3°	120.0°
C19	C27	O35	121.6°	120.0°
O28	S20	O29	109.0°	112.3°
O28	S20	O30	109.5°	112.4°
O29	S20	O30	110.4°	112.3°
O31	S26	O32	108.4°	112.3°
O31	S26	O33	108.8°	112.3°
O32	S26	O33	110.2°	112.4°
O34	C27	O35	119.1°	120.0°

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	120.5°	120.3°
C2	C1	C4	H1	120.8°	120.0°
C1	C2	O5	C6	124.3°	120.0°
C1	C2	O5	H2	116.6°	120.1°
C1	C2	C6	H2	116.8°	119.9°
C2	C1	O3	C7	66.0°	101.6°
C2	C1	C4	C8	56.5°	53.8°
C2	C1	C4	O9	178.6°	173.6°
C2	C1	C4	H4	61.7°	65.9°
C1	C2	O5	C10	55.7°	67.6°
C1	C2	C6	O11	71.0°	174.7°
C1	C2	C6	H61	54.3°	65.3°
C1	C2	C6	H62	163.7°	54.8°
O3	C1	C4	H1	114.9°	120.1°
O3	C1	C2	O5	179.1°	178.8°
O3	C1	C2	C6	55.3°	58.7°
O3	C1	C2	H2	63.6°	61.2°
O3	C1	C4	C8	179.3°	173.7°
O3	C1	C4	O9	57.2°	66.5°
O3	C1	C4	H4	62.5°	54.0°
C1	O3	C7	C12	143.4°	169.9°
C1	O3	C7	O13	97.5°	70.4°
C1	O3	C7	H7	23.6°	49.8°
C4	C1	C2	O5	54.3°	61.4°
C4	C1	C2	C6	178.1°	178.6°
C4	C1	C2	H2	63.0°	58.7°
C4	C1	O3	C7	56.0°	138.8°
C1	C4	C8	O9	120.2°	119.9°
C1	C4	C8	H4	120.1°	119.7°
C1	C4	O9	H4	120.2°	120.5°
C1	C4	C8	C10	60.2°	53.7°
C1	C4	C8	N14	179.6°	173.6°
C1	C4	C8	H8	60.0°	66.2°
C1	C4	O9	HO9	180.0°	179.2°
H1	C1	C2	O5	63.8°	58.6°
H1	C1	C2	C6	59.9°	61.5°
H1	C1	C2	H2	178.9°	178.6°
H1	C1	O3	C7	173.5°	18.7°
H1	C1	C4	C8	64.3°	66.2°
H1	C1	C4	O9	57.7°	53.6°
H1	C1	C4	H4	177.4°	174.1°
O5	C2	C6	H2	117.6°	119.8°
O5	C2	C6	O11	54.6°	65.0°
O5	C2	C6	H61	179.9°	55.0°
O5	C2	C6	H62	70.7°	175.0°
C2	O5	C10	C8	56.9°	67.6°
C2	O5	C10	O15	64.7°	52.4°
C2	O5	C10	H10	175.9°	172.3°
C6	C2	O5	C10	179.9°	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	H11	180.0°	180.0°
H2	C2	O5	C10	60.9°	52.5°
H2	C2	C6	O11	172.2°	54.8°
H2	C2	C6	H61	62.5°	174.8°
H2	C2	C6	H62	46.9°	65.2°
O3	C7	C12	O13	120.5°	119.9°
O3	C7	C12	H7	118.3°	120.1°
O3	C7	O13	H7	118.4°	120.1°
O3	C7	C12	C17	63.5°	171.4°
O3	C7	C12	O18	179.5°	51.9°
O3	C7	C12	H12	57.9°	69.1°
O3	C7	O13	C19	69.4°	176.9°
C8	C4	O9	H4	118.2°	120.3°
C4	C8	C10	O5	58.4°	61.2°
C4	C8	C10	N14	120.8°	119.9°
C4	C8	C10	H8	119.6°	119.9°
C4	C8	N14	H8	119.5°	120.2°
C8	C4	O9	HO9	58.4°	60.0°
C4	C8	C10	O15	63.2°	58.8°
C4	C8	C10	H10	177.3°	178.6°
C4	C8	N14	S20	100.7°	145.4°
C4	C8	N14	H14	134.0°	34.6°
O9	C4	C8	C10	179.6°	173.6°
O9	C4	C8	N14	59.4°	66.4°
O9	C4	C8	H8	60.2°	53.8°
H4	C4	C8	C10	59.9°	66.0°
H4	C4	C8	N14	60.3°	53.9°
H4	C4	C8	H8	179.9°	174.1°
H4	C4	O9	HO9	59.9°	60.3°
O5	C10	C8	O15	121.5°	120.0°
O5	C10	C8	H10	119.0°	120.1°
O5	C10	C8	N14	179.2°	178.9°
O5	C10	C8	H8	61.2°	58.6°
O5	C10	O15	H10	119.0°	119.9°
O5	C10	O15	H15	180.0°	60.0°
O11	C6	H61	H62	117.3°	120.0°
H61	C6	O11	H11	54.7°	60.0°
H62	C6	O11	H11	54.7°	60.0°
C12	C7	O13	H7	119.8°	120.0°
C7	C12	C17	O18	117.6°	119.6°
C7	C12	C17	H12	120.8°	119.4°
C7	C12	O18	H12	120.8°	121.0°
C12	C7	O13	C19	52.4°	57.0°
C7	C12	C17	C24	38.1°	42.6°
C7	C12	C17	O25	83.5°	162.4°
C7	C12	C17	H17	155.8°	77.0°
C7	C12	O18	S26	101.4°	147.0°
O13	C7	C12	C17	57.0°	68.7°
O13	C7	C12	O18	59.9°	171.8°
O13	C7	C12	H12	178.4°	50.7°
C7	O13	C19	C24	23.2°	23.9°
C7	O13	C19	C27	157.2°	156.1°
H7	C7	C12	C17	178.1°	51.3°
H7	C7	C12	O18	61.2°	68.2°
H7	C7	C12	H12	60.5°	170.8°
H7	C7	O13	C19	172.2°	63.0°
C10	C8	N14	H8	120.2°	120.2°
C8	C10	O15	H10	119.0°	119.8°
C10	C8	N14	S20	139.1°	95.0°
C10	C8	N14	H14	13.8°	85.0°
C8	C10	O15	H15	58.0°	179.7°
N14	C8	C10	O15	57.7°	61.1°
N14	C8	C10	H10	61.8°	58.7°
C8	N14	S20	H14	125.3°	180.0°
C8	N14	S20	O28	61.3°	65.0°
C8	N14	S20	O29	179.3°	175.0°
C8	N14	S20	O30	58.8°	55.0°
H8	C8	C10	O15	177.2°	178.7°
H8	C8	C10	H10	57.8°	61.5°
H8	C8	N14	S20	18.8°	25.2°
H8	C8	N14	H14	106.5°	154.8°
H10	C10	O15	H15	61.0°	59.9°
C17	C12	O18	H12	121.3°	121.0°
C12	C17	C24	O25	121.8°	119.8°
C12	C17	C24	H17	117.5°	119.5°
C12	C17	O25	H17	117.7°	120.5°
C17	C12	O18	S26	140.7°	95.0°
C12	C17	C24	C19	9.5°	11.9°
C12	C17	C24	H24	170.5°	168.0°
C12	C17	O25	H25	180.0°	178.7°
O18	C12	C17	C24	79.5°	162.2°
O18	C12	C17	O25	158.9°	78.0°
O18	C12	C17	H17	38.3°	42.6°
C12	O18	S26	O31	179.8°	75.0°
C12	O18	S26	O32	61.8°	165.0°
C12	O18	S26	O33	60.9°	45.0°
H12	C12	C17	C24	158.9°	76.8°
H12	C12	C17	O25	37.3°	43.0°
H12	C12	C17	H17	83.4°	163.6°
H12	C12	O18	S26	19.4°	26.0°
O13	C19	C24	C17	0.1°	0.8°
O13	C19	C24	C27	179.6°	180.0°
O13	C19	C24	H24	179.9°	179.1°
O13	C19	C27	O34	10.1°	0.0°
O13	C19	C27	O35	170.3°	179.9°
N14	S20	O28	O29	119.4°	116.1°
N14	S20	O28	O30	119.7°	116.1°
N14	S20	O29	O30	119.7°	116.1°
H14	N14	S20	O28	173.5°	115.0°
H14	N14	S20	O29	54.1°	5.0°
H14	N14	S20	O30	66.5°	125.0°
C24	C17	O25	H17	117.9°	120.7°
C17	C24	C19	H24	180.0°	179.9°
C17	C24	C19	C27	179.5°	179.2°
C24	C17	O25	H25	55.7°	60.0°
O25	C17	C24	C19	112.3°	131.6°
O25	C17	C24	H24	67.7°	48.2°
H17	C17	C24	C19	127.1°	107.7°
H17	C17	C24	H24	53.0°	72.4°
H17	C17	O25	H25	62.2°	60.7°
O18	S26	O31	O32	120.1°	116.0°
O18	S26	O31	O33	120.1°	116.1°
O18	S26	O32	O33	123.1°	116.1°
C24	C19	C27	O34	169.5°	180.0°
C24	C19	C27	O35	10.1°	0.1°
C27	C19	C24	H24	0.5°	0.9°
C19	C27	O34	O35	179.6°	179.9°
O28	S20	O29	O30	120.3°	127.8°
O31	S26	O32	O33	118.9°	127.8°

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