A1I31

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	sing	1.45Å	1.46Å
C1	C5	sing	1.51Å	1.46Å
C1	C13	sing	1.53Å	1.52Å
O2	C3	sing	1.34Å	1.36Å
C3	C4	sing	1.47Å	1.48Å
C3	O12	doub	1.22Å	1.21Å
C4	C5	doub	1.38Å	1.35Å
C4	C6	sing	1.46Å	1.50Å
C5	O11	sing	1.34Å	1.33Å
C6	O7	doub	1.21Å	1.23Å
C6	C10	sing	1.51Å	1.51Å
C8	C9	sing	1.53Å	1.52Å
C8	C17	sing	1.53Å	1.51Å
C8	O20	sing	1.43Å	1.43Å
C9	C10	sing	1.53Å	1.53Å
C13	C14	sing	1.51Å	1.52Å
C14	O15	sing	1.34Å	1.26Å
C14	O16	doub	1.21Å	1.24Å
C17	C18	sing	1.53Å	1.52Å
C1	H19	sing	1.09Å	1.10Å
C10	H25	sing	1.09Å	1.10Å
C10	H24	sing	1.09Å	1.10Å
C13	H27	sing	1.09Å	1.10Å
C13	H28	sing	1.09Å	1.10Å
C17	H30	sing	1.09Å	1.10Å
C17	H31	sing	1.09Å	1.10Å
C18	H33	sing	1.09Å	1.10Å
C18	H32	sing	1.09Å	1.10Å
C18	H34	sing	1.09Å	1.10Å
C8	H21	sing	1.09Å	1.10Å
C9	H22	sing	1.09Å	1.10Å
C9	H23	sing	1.09Å	1.10Å
O11	H26	sing	0.97Å	0.95Å
O15	H1	sing	0.97Å	0.95Å
O20	H35	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C5	103.7°	106.3°
O2	C1	C13	109.2°	110.1°
C1	O2	C3	109.5°	108.6°
O2	C1	H19	110.2°	110.1°
C5	C1	C13	114.0°	110.1°
C1	C5	C4	111.9°	106.2°
C1	C5	O11	119.7°	126.9°
C5	C1	H19	110.2°	110.1°
C1	C13	C14	112.4°	109.5°
C13	C1	H19	109.3°	110.1°
C1	C13	H27	108.8°	109.5°
C1	C13	H28	108.7°	109.5°
O2	C3	C4	109.1°	110.3°
O2	C3	O12	120.3°	124.9°
C4	C3	O12	130.6°	124.8°
C3	C4	C5	105.8°	108.6°
C3	C4	C6	125.9°	125.7°
C5	C4	C6	128.2°	125.7°
C4	C5	O11	128.4°	126.9°
C4	C6	O7	119.6°	120.0°
C4	C6	C10	119.8°	120.0°
C5	O11	H26	109.5°	117.0°
O7	C6	C10	120.5°	120.0°
C6	C10	C9	114.6°	109.5°
C6	C10	H25	108.2°	109.4°
C6	C10	H24	108.2°	109.5°
C9	C8	C17	113.4°	109.5°
C9	C8	O20	108.5°	109.5°
C8	C9	C10	113.2°	109.5°
C9	C8	H21	108.4°	109.5°
C8	C9	H22	108.6°	109.5°
C8	C9	H23	108.5°	109.5°
C17	C8	O20	108.3°	109.4°
C8	C17	C18	115.2°	109.5°
C8	C17	H30	108.0°	109.5°
C8	C17	H31	108.0°	109.5°
C17	C8	H21	108.6°	109.5°
O20	C8	H21	109.6°	109.5°
C8	O20	H35	109.5°	114.0°
C9	C10	H25	108.2°	109.5°
C9	C10	H24	108.2°	109.5°
C10	C9	H22	108.5°	109.4°
C10	C9	H23	108.6°	109.4°
C13	C14	O15	117.8°	120.0°
C13	C14	O16	118.2°	120.0°
C14	C13	H27	108.7°	109.5°
C14	C13	H28	108.8°	109.4°
O15	C14	O16	124.0°	120.0°
C14	O15	H1	109.5°	117.0°
C18	C17	H30	108.0°	109.4°
C18	C17	H31	108.0°	109.5°
C17	C18	H33	109.5°	109.5°
C17	C18	H32	109.4°	109.4°
C17	C18	H34	109.5°	109.5°
H25	C10	H24	109.5°	109.5°
H27	C13	H28	109.5°	109.5°
H30	C17	H31	109.4°	109.5°
H33	C18	H32	109.5°	109.5°
H33	C18	H34	109.5°	109.5°
H32	C18	H34	109.5°	109.5°
H22	C9	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C5	C13	118.6°	119.2°
O2	C1	C5	H19	118.0°	119.3°
O2	C1	C13	H19	120.7°	121.6°
C1	O2	C3	C4	0.1°	0.0°
C1	O2	C3	O12	179.3°	180.0°
O2	C1	C5	C4	0.3°	0.0°
O2	C1	C5	O11	179.0°	180.0°
O2	C1	C13	C14	50.3°	66.5°
O2	C1	C13	H27	70.1°	53.5°
O2	C1	C13	H28	170.8°	173.5°
C5	C1	C13	H19	123.9°	121.5°
C5	C1	O2	C3	0.2°	0.0°
C1	C5	C4	C3	0.3°	0.0°
C1	C5	C4	O11	179.3°	180.0°
C1	C5	C4	C6	177.7°	180.0°
C5	C1	C13	C14	165.8°	176.7°
C5	C1	C13	H27	45.3°	63.3°
C5	C1	C13	H28	73.8°	56.7°
C1	C5	O11	H26	177.7°	180.0°
C13	C1	O2	C3	122.1°	119.2°
C13	C1	C5	C4	119.0°	119.2°
C13	C1	C5	O11	60.4°	60.8°
C1	C13	C14	H27	120.5°	120.0°
C1	C13	C14	H28	120.4°	120.0°
C1	C13	C14	O15	20.3°	180.0°
C1	C13	C14	O16	159.9°	0.0°
C1	C13	H27	H28	118.7°	120.0°
O2	C3	C4	O12	179.3°	179.9°
O2	C3	C4	C5	0.1°	0.0°
O2	C3	C4	C6	177.9°	179.9°
C3	O2	C1	H19	117.8°	119.2°
C3	C4	C5	C6	178.0°	180.0°
C3	C4	C5	O11	179.0°	180.0°
C3	C4	C6	O7	175.8°	180.0°
C3	C4	C6	C10	1.7°	0.1°
O12	C3	C4	C5	179.4°	180.0°
O12	C3	C4	C6	1.4°	0.0°
C5	C4	C6	O7	1.8°	0.0°
C5	C4	C6	C10	179.3°	180.0°
C4	C5	C1	H19	117.7°	119.3°
C4	C5	O11	H26	3.1°	0.0°
C6	C4	C5	O11	3.0°	0.0°
C4	C6	O7	C10	177.5°	179.9°
C4	C6	C10	C9	150.2°	180.0°
C4	C6	C10	H25	29.5°	60.0°
C4	C6	C10	H24	89.0°	60.0°
O11	C5	C1	H19	63.0°	60.7°
O7	C6	C10	C9	32.3°	0.0°
O7	C6	C10	H25	153.0°	120.0°
O7	C6	C10	H24	88.5°	120.0°
C6	C10	C9	C8	82.4°	180.0°
C6	C10	C9	H25	120.8°	120.0°
C6	C10	C9	H24	120.8°	120.0°
C6	C10	H25	H24	117.7°	120.0°
C6	C10	C9	H22	157.0°	60.0°
C6	C10	C9	H23	38.1°	60.0°
C9	C8	C17	O20	120.5°	120.0°
C9	C8	C17	H21	120.6°	120.0°
C9	C8	O20	H21	118.2°	120.0°
C8	C9	C10	H22	120.6°	120.0°
C8	C9	C10	H23	120.5°	120.0°
C9	C8	C17	C18	62.1°	175.0°
C8	C9	C10	H25	156.8°	60.0°
C8	C9	C10	H24	38.4°	60.0°
C9	C8	C17	H30	177.1°	55.0°
C9	C8	C17	H31	58.8°	65.0°
C8	C9	H22	H23	118.3°	120.0°
C9	C8	O20	H35	11.5°	60.0°
C17	C8	O20	H21	118.3°	120.0°
C17	C8	C9	C10	179.9°	175.0°
C8	C17	C18	H30	120.8°	120.0°
C8	C17	C18	H31	120.9°	120.1°
C8	C17	H30	H31	117.4°	120.1°
C8	C17	C18	H33	180.0°	59.9°
C8	C17	C18	H32	60.0°	60.0°
C8	C17	C18	H34	60.0°	180.0°
C17	C8	C9	H22	59.5°	65.0°
C17	C8	C9	H23	59.4°	55.1°
C17	C8	O20	H35	135.0°	60.0°
O20	C8	C9	C10	59.6°	65.0°
O20	C8	C17	C18	177.4°	65.0°
O20	C8	C17	H30	56.6°	175.0°
O20	C8	C17	H31	61.7°	55.0°
O20	C8	C9	H22	179.9°	55.0°
O20	C8	C9	H23	61.0°	175.0°
C9	C10	H25	H24	117.6°	120.0°
C10	C9	C8	H21	59.4°	55.0°
C10	C9	H22	H23	118.3°	120.0°
C13	C14	O15	O16	179.8°	180.0°
C14	C13	C1	H19	70.4°	55.1°
C14	C13	H27	H28	118.7°	120.0°
C13	C14	O15	H1	179.8°	180.0°
O15	C14	C13	H27	140.8°	60.0°
O15	C14	C13	H28	100.1°	60.0°
O16	C14	C13	H27	39.4°	120.0°
O16	C14	C13	H28	79.7°	120.0°
O16	C14	O15	H1	0.0°	0.0°
C18	C17	H30	H31	117.4°	120.0°
C17	C18	H33	H32	120.0°	119.9°
C17	C18	H33	H34	120.0°	120.0°
C17	C18	H32	H34	120.0°	120.0°
C18	C17	C8	H21	58.5°	55.0°
H19	C1	C13	H27	169.2°	175.1°
H19	C1	C13	H28	50.1°	64.8°
H25	C10	C9	H22	36.3°	180.0°
H25	C10	C9	H23	82.6°	60.0°
H24	C10	C9	H22	82.2°	60.0°
H24	C10	C9	H23	158.9°	180.0°
H30	C17	C18	H33	59.2°	60.0°
H30	C17	C18	H32	179.2°	180.0°
H30	C17	C18	H34	60.9°	60.0°
H30	C17	C8	H21	62.3°	65.0°
H31	C17	C18	H33	59.1°	180.0°
H31	C17	C18	H32	60.9°	60.0°
H31	C17	C18	H34	179.1°	60.0°
H31	C17	C8	H21	179.4°	175.0°
H33	C18	H32	H34	120.0°	120.1°
H21	C8	C9	H22	61.2°	175.0°
H21	C8	C9	H23	179.9°	64.9°
H21	C8	O20	H35	106.7°	180.0°

Release date:	2026-03-04
Definition date:	2025-02-19
Last modified:	2026-02-27
Release status:	REL
Processing site:	PDBE
Derived from:	9IG5