A1IUB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C10	doub	1.21Å	1.23Å
C10	C12	sing	1.51Å	1.51Å
C10	C9	sing	1.46Å	1.45Å
C9	C8	doub	1.33Å	1.31Å
C1	C2	sing	1.51Å	1.50Å
C8	C7	sing	1.51Å	1.50Å
C7	C2	sing	1.50Å	1.44Å
C7	C6	sing	1.53Å	1.46Å
C2	C3	doub	1.29Å	1.32Å
C14	C6	sing	1.53Å	1.53Å
C6	C13	sing	1.53Å	1.54Å
C6	C5	sing	1.53Å	1.54Å
C3	C4	sing	1.50Å	1.47Å
C5	C4	sing	1.53Å	1.52Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.08Å	1.08Å
C7	H16	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C13	H18	sing	1.09Å	1.10Å
C13	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å
C14	H21	sing	1.09Å	1.10Å
C14	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C10	C12	120.7°	120.0°
O11	C10	C9	119.3°	120.0°
C12	C10	C9	120.0°	120.0°
C10	C12	H8	109.5°	109.4°
C10	C12	H9	109.5°	109.5°
C10	C12	H10	109.5°	109.5°
C10	C9	C8	120.3°	120.0°
C10	C9	H7	119.8°	120.0°
C9	C8	C7	126.5°	120.0°
C9	C8	H6	116.8°	120.0°
C8	C9	H7	119.9°	120.0°
C1	C2	C7	113.0°	117.9°
C1	C2	C3	124.9°	117.9°
C2	C1	H11	109.5°	109.5°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.5°	109.5°
C8	C7	C2	111.0°	109.4°
C8	C7	C6	109.6°	109.3°
C7	C8	H6	116.8°	120.1°
C8	C7	H16	107.3°	109.4°
C2	C7	C6	113.0°	110.1°
C7	C2	C3	122.0°	124.1°
C2	C7	H16	108.0°	109.4°
C7	C6	C14	107.5°	110.0°
C7	C6	C13	109.2°	109.2°
C7	C6	C5	114.1°	108.7°
C6	C7	H16	107.7°	109.2°
C2	C3	C4	124.3°	124.1°
C2	C3	H14	117.8°	118.0°
C14	C6	C13	108.4°	109.6°
C14	C6	C5	107.8°	109.6°
C6	C14	H20	109.5°	109.5°
C6	C14	H21	109.5°	109.5°
C6	C14	H22	109.4°	109.5°
C13	C6	C5	109.7°	109.7°
C6	C13	H17	109.5°	109.5°
C6	C13	H18	109.5°	109.5°
C6	C13	H19	109.5°	109.4°
C6	C5	C4	115.2°	108.7°
C6	C5	H4	108.0°	109.8°
C6	C5	H5	108.0°	109.5°
C3	C4	C5	108.0°	110.1°
C3	C4	H2	109.8°	109.4°
C3	C4	H3	109.8°	109.4°
C4	C3	H14	117.8°	118.0°
C5	C4	H2	109.8°	109.3°
C5	C4	H3	109.9°	109.2°
C4	C5	H4	108.0°	109.6°
C4	C5	H5	108.0°	109.6°
H2	C4	H3	109.4°	109.4°
H4	C5	H5	109.4°	109.7°
H8	C12	H9	109.5°	109.4°
H8	C12	H10	109.5°	109.5°
H9	C12	H10	109.5°	109.5°
H11	C1	H12	109.5°	109.4°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.4°	109.5°
H17	C13	H18	109.4°	109.5°
H17	C13	H19	109.5°	109.5°
H18	C13	H19	109.5°	109.4°
H20	C14	H21	109.5°	109.5°
H20	C14	H22	109.5°	109.5°
H21	C14	H22	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C10	C12	C9	178.0°	180.0°
O11	C10	C9	C8	153.3°	0.0°
O11	C10	C9	H7	26.7°	180.0°
O11	C10	C12	H8	0.0°	90.0°
O11	C10	C12	H9	120.0°	29.9°
O11	C10	C12	H10	120.0°	150.0°
C12	C10	C9	C8	24.7°	180.0°
C12	C10	C9	H7	155.3°	0.0°
C10	C12	H8	H9	120.0°	120.0°
C10	C12	H8	H10	120.0°	120.0°
C10	C12	H9	H10	120.0°	120.0°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	C7	176.0°	180.0°
C10	C9	C8	H6	4.0°	0.0°
C9	C10	C12	H8	178.0°	90.0°
C9	C10	C12	H9	62.0°	150.0°
C9	C10	C12	H10	58.0°	30.0°
C9	C8	C7	H6	180.0°	180.0°
C9	C8	C7	C2	98.5°	120.0°
C9	C8	C7	C6	135.9°	119.3°
C9	C8	C7	H16	19.3°	0.2°
C1	C2	C7	C8	34.1°	76.7°
C1	C2	C7	C3	175.3°	179.7°
C1	C2	C7	C6	157.7°	163.2°
C1	C2	C3	C4	137.1°	179.5°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
C1	C2	C3	H14	42.9°	0.5°
C1	C2	C7	H16	83.2°	43.1°
C8	C7	C2	C6	123.6°	120.2°
C8	C7	C2	H16	117.3°	119.8°
C8	C7	C6	H16	116.4°	119.7°
C8	C7	C2	C3	141.2°	103.1°
C8	C7	C6	C14	19.5°	49.0°
C8	C7	C6	C13	136.9°	169.4°
C8	C7	C6	C5	99.9°	71.0°
C7	C8	C9	H7	4.0°	0.0°
C2	C7	C6	H16	119.2°	120.1°
C2	C7	C6	C14	143.9°	169.2°
C2	C7	C6	C13	98.7°	70.5°
C2	C7	C6	C5	24.5°	49.2°
C7	C2	C3	C4	37.6°	0.8°
C2	C7	C8	H6	81.5°	59.9°
C7	C2	C1	H11	180.0°	179.7°
C7	C2	C1	H12	60.0°	60.3°
C7	C2	C1	H13	60.0°	59.7°
C7	C2	C3	H14	142.4°	179.2°
C6	C7	C2	C3	17.6°	17.1°
C7	C6	C14	C13	117.9°	120.1°
C7	C6	C14	C5	123.4°	119.5°
C7	C6	C13	C5	125.7°	119.0°
C7	C6	C5	C4	51.0°	67.0°
C7	C6	C5	H4	69.8°	173.1°
C7	C6	C5	H5	171.9°	52.7°
C6	C7	C8	H6	44.1°	60.7°
C7	C6	C13	H17	180.0°	179.0°
C7	C6	C13	H18	60.0°	60.9°
C7	C6	C13	H19	60.0°	59.0°
C7	C6	C14	H20	180.0°	180.0°
C7	C6	C14	H21	60.0°	59.9°
C7	C6	C14	H22	60.0°	60.0°
C2	C3	C4	H14	180.0°	180.0°
C2	C3	C4	C5	9.1°	17.2°
C2	C3	C4	H2	128.9°	137.3°
C2	C3	C4	H3	110.7°	102.9°
C3	C2	C1	H11	4.8°	0.0°
C3	C2	C1	H12	124.8°	120.0°
C3	C2	C1	H13	115.2°	120.0°
C3	C2	C7	H16	101.5°	137.2°
C14	C6	C13	C5	117.5°	120.4°
C14	C6	C5	C4	170.3°	172.6°
C14	C6	C5	H4	49.5°	52.8°
C14	C6	C5	H5	68.8°	67.6°
C14	C6	C7	H16	96.9°	70.6°
C14	C6	C13	H17	63.1°	60.4°
C14	C6	C13	H18	56.8°	59.7°
C14	C6	C13	H19	176.9°	179.6°
C6	C14	H20	H21	120.0°	120.1°
C6	C14	H20	H22	120.0°	120.0°
C6	C14	H21	H22	120.0°	120.0°
C13	C6	C5	C4	71.8°	52.3°
C13	C6	C5	H4	167.3°	67.5°
C13	C6	C5	H5	49.0°	172.0°
C13	C6	C7	H16	20.5°	49.7°
C6	C13	H17	H18	120.0°	120.0°
C6	C13	H17	H19	120.0°	120.0°
C6	C13	H18	H19	120.0°	119.9°
C13	C6	C14	H20	62.1°	59.9°
C13	C6	C14	H21	177.9°	180.0°
C13	C6	C14	H22	57.9°	60.0°
C6	C5	C4	C3	33.0°	49.2°
C6	C5	C4	H4	120.8°	119.9°
C6	C5	C4	H5	120.9°	119.6°
C6	C5	C4	H2	86.7°	169.4°
C6	C5	C4	H3	152.8°	71.0°
C6	C5	H4	H5	117.4°	120.3°
C5	C6	C7	H16	143.7°	169.3°
C5	C6	C13	H17	54.3°	60.0°
C5	C6	C13	H18	174.3°	180.0°
C5	C6	C13	H19	65.7°	60.1°
C5	C6	C14	H20	56.6°	60.5°
C5	C6	C14	H21	63.4°	59.6°
C5	C6	C14	H22	176.6°	179.5°
C3	C4	C5	H2	119.8°	120.2°
C3	C4	C5	H3	119.8°	120.2°
C3	C4	H2	H3	120.6°	119.8°
C3	C4	C5	H4	87.8°	169.1°
C3	C4	C5	H5	153.9°	70.5°
C5	C4	H2	H3	120.7°	119.5°
C4	C5	H4	H5	117.4°	120.4°
C5	C4	C3	H14	170.9°	162.8°
H2	C4	C5	H4	152.4°	70.7°
H2	C4	C5	H5	34.1°	49.7°
H2	C4	C3	H14	51.1°	42.7°
H3	C4	C5	H4	32.0°	48.9°
H3	C4	C5	H5	86.3°	169.4°
H3	C4	C3	H14	69.3°	77.1°
H6	C8	C9	H7	176.0°	180.0°
H6	C8	C7	H16	160.7°	179.7°
H8	C12	H9	H10	120.0°	120.0°
H11	C1	H12	H13	120.0°	120.0°
H17	C13	H18	H19	120.0°	120.0°
H20	C14	H21	H22	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2024-11-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	PDBE
Derived from:	9HEC