BX0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C5	sing	1.43Å	1.43Å
C7	C6	sing	1.53Å	1.55Å
O3	C10	doub	1.22Å	1.18Å
C5	C4	sing	1.52Å	1.53Å
C5	C6	sing	1.53Å	1.57Å
O2	C10	sing	1.35Å	1.35Å
O2	C9	sing	1.45Å	1.46Å
C4	C3	sing	1.52Å	1.53Å
C8	C6	sing	1.53Å	1.55Å
C8	C9	sing	1.52Å	1.51Å
C6	C15	sing	1.52Å	1.55Å
C10	C11	sing	1.47Å	1.50Å
C9	C13	sing	1.53Å	1.55Å
C1	C2	sing	1.53Å	1.54Å
C15	C2	sing	1.51Å	1.52Å
C15	C14	doub	1.29Å	1.33Å
C3	C2	sing	1.53Å	1.54Å
C11	C13	sing	1.52Å	1.54Å
C11	C12	doub	1.33Å	1.52Å
C13	C14	sing	1.49Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
O1	H10	sing	0.97Å	0.95Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C12	H18	sing	1.08Å	1.08Å
C12	H19	sing	1.08Å	1.08Å
C13	H21	sing	1.09Å	1.10Å
C14	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C5	C4	107.6°	109.2°
O1	C5	C6	110.7°	109.2°
O1	C5	H9	109.0°	109.2°
C5	O1	H10	109.5°	114.0°
C7	C6	C5	109.2°	110.7°
C7	C6	C8	108.8°	111.1°
C7	C6	C15	108.6°	110.8°
C6	C7	H11	109.5°	109.4°
C6	C7	H12	109.5°	109.5°
C6	C7	H13	109.5°	109.4°
O3	C10	O2	122.5°	124.9°
O3	C10	C11	128.5°	124.9°
C4	C5	C6	114.5°	110.9°
C5	C4	C3	111.6°	112.4°
C5	C4	H7	109.0°	108.9°
C5	C4	H8	108.9°	108.8°
C4	C5	H9	107.7°	109.2°
C5	C6	C8	108.6°	109.3°
C5	C6	C15	111.1°	107.4°
C6	C5	H9	107.2°	109.1°
C10	O2	C9	108.9°	108.8°
O2	C10	C11	109.0°	110.2°
O2	C9	C8	110.5°	111.2°
O2	C9	C13	104.8°	105.3°
O2	C9	H16	109.4°	108.7°
C4	C3	C2	111.1°	110.8°
C4	C3	H5	109.1°	109.2°
C4	C3	H6	109.1°	109.2°
C3	C4	H7	109.0°	108.9°
C3	C4	H8	109.0°	108.9°
C6	C8	C9	119.4°	109.7°
C8	C6	C15	110.6°	107.5°
C6	C8	H14	106.9°	109.4°
C6	C8	H15	106.9°	109.5°
C8	C9	C13	115.2°	112.5°
C9	C8	H14	106.9°	109.4°
C9	C8	H15	106.9°	109.4°
C8	C9	H16	108.6°	109.5°
C6	C15	C2	118.2°	116.7°
C6	C15	C14	123.1°	121.5°
C10	C11	C13	101.1°	106.0°
C10	C11	C12	112.2°	127.0°
C9	C13	C11	105.1°	102.9°
C9	C13	C14	116.4°	113.1°
C13	C9	H16	108.2°	109.4°
C9	C13	H21	107.9°	110.4°
C1	C2	C15	111.7°	109.9°
C1	C2	C3	112.5°	109.8°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.5°
C1	C2	H4	106.8°	109.8°
C2	C15	C14	118.7°	121.8°
C15	C2	C3	111.7°	107.6°
C15	C2	H4	107.0°	109.8°
C15	C14	C13	123.2°	125.8°
C15	C14	H22	118.4°	117.1°
C3	C2	H4	106.7°	109.8°
C2	C3	H5	109.1°	109.2°
C2	C3	H6	109.1°	109.2°
C13	C11	C12	115.2°	127.0°
C11	C13	C14	110.6°	108.7°
C11	C13	H21	108.0°	110.5°
C11	C12	H18	120.0°	120.0°
C11	C12	H19	120.0°	120.0°
C14	C13	H21	108.4°	110.9°
C13	C14	H22	118.4°	117.1°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°
H5	C3	H6	109.4°	109.2°
H7	C4	H8	109.5°	108.8°
H11	C7	H12	109.5°	109.5°
H11	C7	H13	109.4°	109.5°
H12	C7	H13	109.5°	109.5°
H14	C8	H15	109.5°	109.4°
H18	C12	H19	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C5	C6	C7	45.1°	63.7°
O1	C5	C4	C6	123.6°	120.4°
O1	C5	C4	H9	117.3°	119.3°
O1	C5	C6	H9	118.7°	119.3°
O1	C5	C4	C3	177.4°	152.3°
O1	C5	C6	C8	73.3°	59.0°
O1	C5	C6	C15	164.8°	175.3°
O1	C5	C4	H7	57.1°	86.9°
O1	C5	C4	H8	62.3°	31.6°
C7	C6	C5	C4	76.8°	56.7°
C7	C6	C5	C8	118.4°	122.7°
C7	C6	C5	C15	119.8°	121.0°
C7	C6	C8	C15	119.2°	121.3°
C7	C6	C8	C9	81.1°	62.2°
C7	C6	C15	C2	80.1°	90.1°
C7	C6	C15	C14	100.9°	89.7°
C7	C6	C5	H9	163.8°	177.0°
C6	C7	H11	H12	120.0°	120.0°
C6	C7	H11	H13	120.0°	120.0°
C6	C7	H12	H13	120.0°	120.0°
C7	C6	C8	H14	157.5°	177.8°
C7	C6	C8	H15	40.3°	57.9°
O3	C10	O2	C11	178.4°	179.9°
O3	C10	O2	C9	143.9°	157.3°
O3	C10	C11	C13	146.0°	171.3°
O3	C10	C11	C12	90.7°	8.6°
C4	C5	C6	H9	119.4°	120.3°
C5	C4	C3	H7	120.3°	120.8°
C5	C4	C3	H8	120.3°	120.7°
C4	C5	C6	C8	164.8°	179.4°
C4	C5	C6	C15	43.0°	64.3°
C5	C4	C3	C2	58.5°	32.1°
C5	C4	C3	H5	178.8°	152.5°
C5	C4	C3	H6	61.7°	88.2°
C5	C4	H7	H8	119.0°	118.5°
C4	C5	O1	H10	180.0°	60.0°
C6	C5	C4	C3	53.8°	32.0°
C5	C6	C8	C15	122.1°	116.3°
C5	C6	C8	C9	160.2°	175.4°
C5	C6	C15	C2	40.0°	30.9°
C5	C6	C15	C14	139.0°	149.4°
C6	C5	C4	H7	66.5°	152.7°
C6	C5	C4	H8	174.2°	88.8°
C6	C5	O1	H10	54.2°	178.6°
C5	C6	C7	H11	180.0°	49.6°
C5	C6	C7	H12	60.0°	169.6°
C5	C6	C7	H13	60.0°	70.4°
C5	C6	C8	H14	38.8°	55.4°
C5	C6	C8	H15	78.4°	64.5°
C10	O2	C9	C8	103.8°	149.4°
C10	O2	C9	C13	20.9°	27.2°
O2	C10	C11	C13	32.2°	8.8°
O2	C10	C11	C12	91.1°	171.3°
C10	O2	C9	H16	136.7°	90.0°
O2	C9	C8	C6	89.9°	60.7°
O2	C9	C8	C13	118.5°	117.9°
O2	C9	C8	H16	120.0°	120.1°
C9	O2	C10	C11	34.4°	22.8°
O2	C9	C13	H16	116.6°	116.6°
O2	C9	C13	C11	0.2°	20.3°
O2	C9	C13	C14	123.0°	96.8°
O2	C9	C8	H14	148.7°	179.2°
O2	C9	C8	H15	31.5°	59.3°
O2	C9	C13	H21	114.9°	138.2°
C4	C3	C2	C1	72.7°	176.2°
C4	C3	C2	C15	53.9°	64.2°
C4	C3	C2	H5	120.3°	120.3°
C4	C3	C2	H6	120.3°	120.3°
C4	C3	C2	H4	170.5°	55.3°
C4	C3	H5	H6	119.3°	119.3°
C3	C4	H7	H8	119.1°	118.6°
C3	C4	C5	H9	65.3°	88.3°
C6	C8	C9	H14	121.4°	120.1°
C6	C8	C9	H15	121.4°	120.1°
C6	C8	C9	C13	28.6°	57.2°
C8	C6	C15	C2	160.6°	148.4°
C8	C6	C15	C14	18.4°	31.9°
C8	C6	C5	H9	45.4°	60.3°
C8	C6	C7	H11	61.7°	171.1°
C8	C6	C7	H12	58.3°	68.8°
C8	C6	C7	H13	178.3°	51.2°
C6	C8	H14	H15	115.5°	119.9°
C6	C8	C9	H16	150.2°	179.1°
C9	C8	C6	C15	38.1°	59.2°
C8	C9	C13	H16	121.8°	122.0°
C8	C9	C13	C11	121.5°	141.7°
C8	C9	C13	C14	1.3°	24.6°
C9	C8	H14	H15	115.5°	119.9°
C8	C9	C13	H21	123.4°	100.4°
C6	C15	C2	C1	80.8°	150.0°
C6	C15	C2	C14	179.1°	179.7°
C6	C15	C2	C3	46.2°	30.4°
C6	C15	C14	C13	11.0°	0.3°
C6	C15	C2	H4	162.7°	89.1°
C15	C6	C5	H9	76.4°	56.0°
C15	C6	C7	H11	58.7°	69.5°
C15	C6	C7	H12	178.7°	50.5°
C15	C6	C7	H13	61.3°	170.5°
C15	C6	C8	H14	83.3°	60.9°
C15	C6	C8	H15	159.5°	179.2°
C6	C15	C14	H22	169.0°	179.5°
C10	C11	C13	C9	17.7°	7.7°
C10	C11	C13	C12	121.2°	179.9°
C10	C11	C13	C14	108.8°	112.5°
C10	C11	C12	H18	115.0°	0.0°
C10	C11	C12	H19	65.0°	180.0°
C10	C11	C13	H21	132.8°	125.6°
C9	C13	C14	C15	21.8°	4.8°
C9	C13	C11	C14	126.5°	120.2°
C9	C13	C11	H21	115.0°	117.9°
C9	C13	C11	C12	103.5°	172.2°
C9	C13	C14	H21	121.9°	124.7°
C13	C9	C8	H14	92.8°	62.9°
C13	C9	C8	H15	150.0°	177.3°
C9	C13	C14	H22	158.2°	175.1°
C1	C2	C15	C3	127.0°	119.6°
C1	C2	C15	H4	116.5°	120.9°
C1	C2	C15	C14	100.2°	29.8°
C1	C2	C3	H4	116.8°	120.9°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H5	47.6°	55.9°
C1	C2	C3	H6	167.1°	63.5°
C15	C2	C3	H4	116.6°	119.5°
C2	C15	C14	C13	169.9°	179.4°
C15	C2	C1	H1	180.0°	179.1°
C15	C2	C1	H2	60.0°	60.9°
C15	C2	C1	H3	60.0°	59.1°
C15	C2	C3	H5	174.2°	175.5°
C15	C2	C3	H6	66.4°	56.1°
C2	C15	C14	H22	10.0°	0.8°
C14	C15	C2	C3	132.8°	149.3°
C15	C14	C13	C11	98.1°	108.9°
C15	C14	C13	H22	180.0°	179.8°
C14	C15	C2	H4	16.3°	91.2°
C15	C14	C13	H21	143.7°	129.5°
C3	C2	C1	H1	53.4°	60.9°
C3	C2	C1	H2	173.4°	179.1°
C3	C2	C1	H3	66.6°	59.1°
C2	C3	H5	H6	119.2°	119.4°
C2	C3	C4	H7	61.8°	88.7°
C2	C3	C4	H8	178.8°	152.7°
C11	C13	C14	H21	118.2°	121.6°
C11	C13	C9	H16	116.8°	96.3°
C13	C11	C12	H18	0.0°	179.9°
C13	C11	C12	H19	180.0°	0.1°
C11	C13	C14	H22	81.9°	71.3°
C12	C11	C13	C14	130.0°	67.6°
C11	C12	H18	H19	180.0°	180.0°
C12	C11	C13	H21	11.5°	54.3°
C14	C13	C9	H16	120.4°	146.6°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	63.3°	60.0°
H2	C1	C2	H4	56.7°	60.1°
H3	C1	C2	H4	176.7°	180.0°
H4	C2	C3	H5	69.2°	65.0°
H4	C2	C3	H6	50.3°	175.6°
H5	C3	C4	H7	58.5°	31.7°
H5	C3	C4	H8	60.9°	86.9°
H6	C3	C4	H7	178.0°	151.0°
H6	C3	C4	H8	58.6°	32.5°
H7	C4	C5	H9	174.3°	32.4°
H8	C4	C5	H9	55.0°	151.0°
H9	C5	O1	H10	63.5°	59.4°
H11	C7	H12	H13	120.0°	120.0°
H14	C8	C9	H16	28.8°	59.1°
H15	C8	C9	H16	88.5°	60.8°
H16	C9	C13	H21	1.7°	21.6°
H21	C13	C14	H22	36.3°	50.3°

Release date:	2022-05-04
Definition date:	2022-03-31
Last modified:	2022-04-29
Release status:	REL
Processing site:	PDBJ
Derived from:	7X68