PRD_900038

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	1.43Å
O14	C14	sing	1.43Å	1.49Å
O3	C3	sing	1.43Å	1.43Å
O13	C13	sing	1.43Å	1.43Å
C3	C4	sing	1.55Å	1.50Å
C3	C2	sing	1.54Å	1.59Å
C1	C2	sing	1.53Å	1.53Å
C12	O12	sing	1.43Å	1.42Å
C12	C13	sing	1.53Å	1.55Å
C12	C11	sing	1.53Å	1.52Å
O4	C4	sing	1.43Å	1.43Å
O4	C11	sing	1.43Å	1.46Å
C14	C13	sing	1.53Å	1.51Å
C14	C15	sing	1.53Å	1.53Å
C4	C5	sing	1.55Å	1.55Å
O15	C11	sing	1.43Å	1.45Å
O15	C15	sing	1.43Å	1.45Å
C2	O2	sing	1.43Å	1.45Å
C2	O5	sing	1.44Å	1.53Å
O6	C6	sing	1.43Å	1.44Å
C5	O5	sing	1.44Å	1.48Å
C5	C6	sing	1.53Å	1.50Å
C15	C16	sing	1.53Å	1.52Å
C16	O16	sing	1.43Å	1.43Å
O16	H1	sing	0.97Å	0.95Å
C16	H2	sing	1.09Å	1.10Å
C16	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
O14	H6	sing	0.97Å	0.95Å
C13	H7	sing	1.09Å	1.10Å
O13	H8	sing	0.97Å	0.95Å
C12	H9	sing	1.09Å	1.10Å
O12	H10	sing	0.97Å	0.95Å
C11	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
O6	H16	sing	0.97Å	0.95Å
C3	H17	sing	1.09Å	1.10Å
O3	H18	sing	0.97Å	0.95Å
O2	H19	sing	0.97Å	0.95Å
C1	H20	sing	1.09Å	1.10Å
C1	H21	sing	1.09Å	1.10Å
O1	H22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	106.7°	109.5°
O1	C1	H20	110.2°	109.4°
O1	C1	H21	110.2°	109.5°
C1	O1	H22	109.5°	114.0°
O14	C14	C13	109.5°	109.5°
O14	C14	C15	112.7°	109.5°
O14	C14	H5	109.2°	109.6°
C14	O14	H6	109.5°	114.0°
O3	C3	C4	112.0°	110.5°
O3	C3	C2	114.3°	110.5°
O3	C3	H17	111.7°	110.5°
C3	O3	H18	109.5°	114.0°
O13	C13	C12	108.9°	109.7°
O13	C13	C14	108.9°	109.5°
O13	C13	H7	110.4°	109.6°
C13	O13	H8	109.5°	114.1°
C4	C3	C2	97.9°	104.2°
C3	C4	O4	111.5°	110.9°
C3	C4	C5	95.0°	102.1°
C3	C4	H12	111.2°	110.9°
C4	C3	H17	110.7°	110.5°
C3	C2	C1	112.9°	109.9°
C3	C2	O2	108.4°	109.9°
C3	C2	O5	104.8°	107.3°
C2	C3	H17	109.5°	110.5°
C1	C2	O2	112.8°	109.8°
C1	C2	O5	105.1°	110.0°
C2	C1	H20	110.2°	109.5°
C2	C1	H21	110.2°	109.5°
O12	C12	C13	109.3°	109.5°
O12	C12	C11	106.8°	109.6°
O12	C12	H9	110.4°	109.5°
C12	O12	H10	109.5°	114.0°
C13	C12	C11	112.7°	109.2°
C12	C13	C14	110.6°	109.0°
C12	C13	H7	108.8°	109.5°
C13	C12	H9	108.7°	109.5°
C12	C11	O4	106.5°	109.5°
C12	C11	O15	110.7°	109.4°
C11	C12	H9	109.0°	109.6°
C12	C11	H11	107.9°	109.5°
C4	O4	C11	113.0°	114.0°
O4	C4	C5	115.2°	110.9°
O4	C4	H12	112.2°	110.8°
O4	C11	O15	114.2°	109.5°
O4	C11	H11	108.6°	109.5°
C13	C14	C15	107.7°	109.1°
C13	C14	H5	108.9°	109.5°
C14	C13	H7	109.3°	109.5°
C14	C15	O15	109.6°	109.4°
C14	C15	C16	109.7°	109.5°
C14	C15	H4	108.4°	109.5°
C15	C14	H5	108.7°	109.5°
C4	C5	O5	97.7°	103.5°
C4	C5	C6	110.6°	110.6°
C5	C4	H12	110.5°	111.0°
C4	C5	H13	108.0°	110.6°
C11	O15	C15	114.9°	114.1°
O15	C11	H11	108.8°	109.5°
O15	C15	C16	111.1°	109.5°
O15	C15	H4	109.4°	109.5°
O2	C2	O5	112.6°	109.9°
C2	O2	H19	109.5°	114.0°
C2	O5	C5	100.9°	107.0°
O6	C6	C5	106.3°	109.4°
O6	C6	H14	110.3°	109.5°
O6	C6	H15	110.3°	109.4°
C6	O6	H16	109.5°	113.9°
O5	C5	C6	122.0°	110.6°
O5	C5	H13	108.9°	110.7°
C6	C5	H13	108.6°	110.7°
C5	C6	H14	110.3°	109.5°
C5	C6	H15	110.3°	109.5°
C15	C16	O16	103.7°	109.5°
C15	C16	H2	110.9°	109.5°
C15	C16	H3	110.9°	109.5°
C16	C15	H4	108.6°	109.5°
C16	O16	H1	109.5°	114.0°
O16	C16	H2	110.9°	109.4°
O16	C16	H3	110.9°	109.5°
H2	C16	H3	109.5°	109.5°
H14	C6	H15	109.4°	109.5°
H20	C1	H21	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C3	34.6°	180.0°
O1	C1	C2	H20	119.6°	120.0°
O1	C1	C2	H21	119.5°	120.0°
O1	C1	C2	O2	88.7°	59.0°
O1	C1	C2	O5	148.3°	62.1°
O1	C1	H20	H21	121.3°	120.0°
O14	C14	C13	O13	54.0°	57.1°
O14	C14	C13	C12	65.6°	62.9°
O14	C14	C13	C15	122.9°	119.9°
O14	C14	C13	H5	119.4°	120.2°
O14	C14	C15	H5	121.2°	120.2°
O14	C14	C15	O15	59.5°	62.3°
O14	C14	C15	C16	62.7°	57.7°
O14	C14	C15	H4	178.9°	177.7°
O14	C14	C13	H7	174.7°	177.2°
O3	C3	C4	C2	120.3°	118.7°
O3	C3	C4	H17	125.4°	122.7°
O3	C3	C2	H17	126.2°	122.7°
O3	C3	C2	C1	102.7°	123.8°
O3	C3	C4	O4	67.2°	102.2°
O3	C3	C4	C5	173.1°	139.6°
O3	C3	C2	O2	23.0°	2.8°
O3	C3	C2	O5	143.5°	116.7°
O3	C3	C4	H12	58.8°	21.3°
O13	C13	C12	O12	69.9°	63.2°
O13	C13	C12	C14	119.6°	119.9°
O13	C13	C12	H7	120.4°	120.3°
O13	C13	C12	C11	171.6°	176.9°
O13	C13	C14	H7	120.7°	120.2°
O13	C13	C14	C15	177.0°	177.0°
O13	C13	C14	H5	65.4°	63.1°
O13	C13	C12	H9	50.7°	56.9°
C4	C3	C2	H17	115.3°	118.7°
C4	C3	C2	C1	138.8°	117.5°
C3	C4	O4	C5	106.8°	112.7°
C3	C4	O4	H12	125.5°	123.6°
C3	C4	O4	C11	129.9°	155.8°
C3	C4	C5	H12	114.8°	118.2°
C4	C3	C2	O2	95.5°	121.5°
C4	C3	C2	O5	25.0°	2.0°
C3	C4	C5	O5	65.8°	37.0°
C3	C4	C5	C6	165.8°	155.5°
C3	C4	C5	H13	47.1°	81.5°
C4	C3	O3	H18	180.0°	180.0°
C3	C2	C1	O2	123.2°	121.0°
C3	C2	C1	O5	113.7°	117.9°
C2	C3	C4	O4	172.5°	139.1°
C2	C3	C4	C5	52.8°	20.9°
C3	C2	O2	O5	115.5°	117.9°
C3	C2	O5	C5	15.1°	26.5°
C2	C3	C4	H12	61.4°	97.3°
C2	C3	O3	H18	69.8°	65.2°
C3	C2	O2	H19	180.0°	180.0°
C3	C2	C1	H20	154.1°	60.0°
C3	C2	C1	H21	85.0°	60.0°
C1	C2	O2	O5	118.8°	121.1°
C1	C2	O5	C5	104.1°	92.9°
C1	C2	C3	H17	23.5°	1.2°
C1	C2	O2	H19	54.3°	59.0°
C2	C1	H20	H21	121.3°	120.0°
C2	C1	O1	H22	180.0°	180.0°
O12	C12	C13	C11	118.5°	119.9°
O12	C12	C13	H9	120.6°	120.0°
O12	C12	C11	H9	119.3°	120.2°
O12	C12	C11	O4	67.6°	62.5°
O12	C12	C13	C14	170.5°	176.9°
O12	C12	C11	O15	167.8°	177.5°
O12	C12	C13	H7	50.5°	57.1°
O12	C12	C11	H11	48.9°	57.5°
C13	C12	C11	H9	120.7°	119.9°
C13	C12	C11	O4	172.5°	177.6°
C12	C13	C14	H7	119.7°	119.8°
C12	C13	C14	C15	57.3°	57.0°
C13	C12	C11	O15	47.9°	57.6°
C12	C13	C14	H5	175.0°	176.9°
C12	C13	O13	H8	180.0°	60.4°
C13	C12	O12	H10	180.0°	180.0°
C13	C12	C11	H11	71.1°	62.4°
C12	C11	O4	C4	171.8°	175.0°
C12	C11	O4	O15	122.5°	120.0°
C12	C11	O4	H11	115.9°	120.0°
C11	C12	C13	C14	52.0°	57.0°
C12	C11	O15	H11	118.4°	120.0°
C12	C11	O15	C15	53.7°	61.2°
C11	C12	C13	H7	68.0°	62.8°
C11	C12	O12	H10	57.9°	60.3°
O4	C4	C5	H12	128.5°	123.7°
C4	O4	C11	O15	65.7°	65.1°
O4	C4	C5	O5	177.6°	155.2°
O4	C4	C5	C6	49.2°	86.3°
C4	O4	C11	H11	55.9°	54.9°
O4	C4	C5	H13	69.6°	36.6°
O4	C4	C3	H17	58.1°	20.4°
C11	O4	C4	C5	123.3°	91.5°
O4	C11	O15	H11	121.5°	120.0°
O4	C11	O15	C15	173.8°	178.9°
O4	C11	C12	H9	51.8°	57.6°
C11	O4	C4	H12	4.4°	32.3°
C13	C14	C15	H5	117.9°	119.9°
C13	C14	C15	O15	61.4°	57.6°
C13	C14	C15	C16	176.4°	177.6°
C13	C14	C15	H4	58.0°	62.4°
C13	C14	O14	H6	180.0°	60.0°
C14	C13	O13	H8	59.4°	180.0°
C14	C13	C12	H9	68.9°	63.0°
C14	C15	O15	C11	61.4°	61.2°
C14	C15	O15	C16	121.3°	120.0°
C14	C15	O15	H4	118.8°	120.0°
C14	C15	C16	H4	118.3°	120.0°
C14	C15	C16	O16	174.0°	175.1°
C14	C15	C16	H2	66.9°	65.0°
C14	C15	C16	H3	54.9°	55.0°
C15	C14	O14	H6	60.1°	179.7°
C15	C14	C13	H7	62.4°	62.9°
C4	C5	O5	C2	48.4°	40.1°
C4	C5	C6	O6	83.1°	175.0°
C4	C5	O5	C6	120.1°	118.4°
C4	C5	O5	H13	112.1°	118.5°
C4	C5	C6	H13	118.4°	122.9°
C4	C5	C6	H14	157.4°	55.0°
C4	C5	C6	H15	36.4°	65.1°
C5	C4	C3	H17	61.5°	97.8°
C11	O15	C15	C16	177.3°	178.9°
C11	O15	C15	H4	57.4°	58.8°
O15	C11	C12	H9	72.9°	62.3°
O15	C15	C16	H4	120.4°	120.1°
O15	C15	C16	O16	52.7°	65.0°
O15	C15	C16	H2	171.8°	55.0°
O15	C15	C16	H3	66.4°	175.0°
O15	C15	C14	H5	179.3°	177.5°
C15	O15	C11	H11	64.6°	58.8°
O2	C2	O5	C5	132.7°	146.0°
O2	C2	C3	H17	149.1°	119.8°
O2	C2	C1	H20	30.9°	61.0°
O2	C2	C1	H21	151.8°	179.0°
C2	O5	C5	C6	168.5°	158.5°
C2	O5	C5	H13	63.8°	78.4°
O5	C2	C3	H17	90.4°	120.7°
O5	C2	O2	H19	64.4°	62.1°
O5	C2	C1	H20	92.2°	177.9°
O5	C2	C1	H21	28.7°	57.9°
O6	C6	C5	O5	163.2°	71.0°
O6	C6	C5	H14	119.5°	120.0°
O6	C6	C5	H15	119.5°	119.9°
O6	C6	C5	H13	35.3°	52.1°
O6	C6	H14	H15	121.5°	120.0°
O5	C5	C6	H13	127.9°	123.0°
O5	C5	C4	H12	49.1°	81.2°
O5	C5	C6	H14	43.7°	169.0°
O5	C5	C6	H15	77.3°	49.0°
C6	C5	C4	H12	79.4°	37.3°
C5	C6	H14	H15	121.5°	120.0°
C5	C6	O6	H16	180.0°	180.0°
C15	C16	O16	H2	119.1°	120.0°
C15	C16	O16	H3	119.0°	120.1°
C15	C16	O16	H1	180.0°	179.9°
C15	C16	H2	H3	122.7°	120.0°
C16	C15	C14	H5	58.6°	62.5°
O16	C16	H2	H3	122.7°	120.0°
O16	C16	C15	H4	67.7°	55.1°
H1	O16	C16	H2	60.9°	60.1°
H1	O16	C16	H3	61.0°	59.9°
H2	C16	C15	H4	51.4°	175.0°
H3	C16	C15	H4	173.2°	65.0°
H4	C15	C14	H5	59.9°	57.5°
H5	C14	O14	H6	60.8°	60.1°
H5	C14	C13	H7	55.3°	57.0°
H7	C13	O13	H8	60.6°	59.9°
H7	C13	C12	H9	171.1°	177.1°
H9	C12	O12	H10	60.5°	59.9°
H9	C12	C11	H11	168.2°	177.7°
H12	C4	C5	H13	161.9°	160.3°
H12	C4	C3	H17	175.8°	144.0°
H13	C5	C6	H14	84.3°	67.9°
H13	C5	C6	H15	154.8°	172.0°
H14	C6	O6	H16	60.5°	60.0°
H15	C6	O6	H16	60.5°	60.0°
H17	C3	O3	H18	55.2°	57.4°
H20	C1	O1	H22	60.4°	60.0°
H21	C1	O1	H22	60.4°	60.0°

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