ID3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.56Å
C16	C1	sing	1.53Å	1.54Å
C1	C6	sing	1.50Å	1.54Å
C1	C17	sing	1.53Å	1.57Å
C9	O1	doub	1.21Å	1.40Å
C3	C2	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.58Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.50Å	1.49Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	doub	1.32Å	1.38Å
C5	C18	sing	1.51Å	1.53Å
C6	C7	sing	1.46Å	1.56Å
C7	C8	doub	1.36Å	1.39Å
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.41Å	1.44Å
C8	H8	sing	1.08Å	1.08Å
C9	C19	sing	1.51Å	1.53Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C19	H19B	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C16	113.8°	109.2°
C2	C1	C6	113.6°	110.1°
C2	C1	C17	101.1°	109.4°
C1	C2	C3	117.1°	108.5°
C1	C2	H2	107.0°	109.6°
C1	C2	H2A	107.0°	109.6°
C16	C1	C6	110.0°	109.4°
C16	C1	C17	113.9°	109.4°
C1	C16	H16	109.5°	109.4°
C1	C16	H16A	109.5°	109.5°
C1	C16	H16B	109.5°	109.5°
C6	C1	C17	103.8°	109.4°
C1	C6	C5	122.4°	123.7°
C1	C6	C7	114.7°	118.2°
C1	C17	H17	109.5°	109.5°
C1	C17	H17A	109.5°	109.5°
C1	C17	H17B	109.4°	109.5°
O1	C9	C8	119.2°	120.0°
O1	C9	C19	119.3°	120.0°
C3	C2	H2	107.0°	109.7°
C3	C2	H2A	107.0°	109.8°
C2	C3	C4	116.3°	108.6°
C2	C3	H3	107.2°	109.6°
C2	C3	H3A	107.3°	109.7°
H2	C2	H2A	111.8°	109.6°
C4	C3	H3	107.3°	109.6°
C3	C4	C5	117.6°	110.1°
C3	C4	H4	106.8°	109.4°
C4	C3	H3A	107.3°	109.6°
C3	C4	H4A	106.9°	109.4°
H3	C3	H3A	111.6°	109.7°
C5	C4	H4	106.8°	109.4°
C4	C5	C6	123.6°	123.7°
C4	C5	C18	113.2°	118.1°
C5	C4	H4A	106.8°	109.3°
H4	C4	H4A	112.0°	109.3°
C6	C5	C18	123.3°	118.1°
C5	C6	C7	122.9°	118.1°
C5	C18	H18	109.5°	109.5°
C5	C18	H18A	109.5°	109.4°
C5	C18	H18B	109.5°	109.5°
C6	C7	C8	124.9°	120.1°
C6	C7	H7	117.6°	120.0°
C8	C7	H7	117.5°	120.0°
C7	C8	C9	121.2°	120.1°
C7	C8	H8	119.4°	119.9°
C9	C8	H8	119.5°	120.0°
C8	C9	C19	121.5°	120.0°
C9	C19	H19	109.5°	109.4°
C9	C19	H19A	109.5°	109.5°
C9	C19	H19B	109.5°	109.4°
H16	C16	H16A	109.4°	109.5°
H16	C16	H16B	109.5°	109.4°
H16A	C16	H16B	109.5°	109.5°
H17	C17	H17A	109.4°	109.5°
H17	C17	H17B	109.5°	109.4°
H17A	C17	H17B	109.5°	109.4°
H18	C18	H18A	109.5°	109.5°
H18	C18	H18B	109.5°	109.5°
H18A	C18	H18B	109.5°	109.5°
H19	C19	H19A	109.5°	109.5°
H19	C19	H19B	109.4°	109.5°
H19A	C19	H19B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C16	C6	128.8°	120.6°
C2	C1	C16	C17	115.2°	119.6°
C2	C1	C6	C17	108.9°	120.2°
C1	C2	C3	H2	120.0°	119.7°
C1	C2	C3	H2A	120.0°	119.8°
C1	C2	H2	H2A	116.9°	120.3°
C1	C2	C3	C4	25.0°	68.2°
C1	C2	C3	H3	95.0°	51.5°
C2	C1	C6	C5	23.3°	17.1°
C2	C1	C6	C7	157.5°	162.8°
C2	C1	C16	H16	180.0°	179.4°
C2	C1	C16	H16A	60.0°	59.4°
C2	C1	C16	H16B	60.0°	60.6°
C2	C1	C17	H17	180.0°	66.1°
C2	C1	C17	H17A	60.0°	54.0°
C2	C1	C17	H17B	60.0°	174.0°
C1	C2	C3	H3A	145.0°	172.1°
C16	C1	C6	C17	122.2°	119.7°
C16	C1	C2	C3	91.2°	70.3°
C16	C1	C2	H2	28.8°	49.4°
C16	C1	C2	H2A	148.8°	169.8°
C16	C1	C6	C5	105.6°	102.9°
C16	C1	C6	C7	73.6°	77.1°
C1	C16	H16	H16A	120.0°	120.0°
C1	C16	H16	H16B	120.0°	120.0°
C1	C16	H16A	H16B	120.0°	120.0°
C16	C1	C17	H17	57.5°	174.4°
C16	C1	C17	H17A	177.5°	65.6°
C16	C1	C17	H17B	62.5°	54.4°
C6	C1	C2	C3	35.7°	49.8°
C6	C1	C2	H2	155.7°	169.6°
C6	C1	C2	H2A	84.3°	70.1°
C1	C6	C5	C4	1.6°	0.4°
C1	C6	C5	C7	179.2°	179.9°
C1	C6	C5	C18	179.7°	179.5°
C1	C6	C7	C8	111.5°	124.0°
C1	C6	C7	H7	68.5°	56.0°
C6	C1	C16	H16	51.2°	60.0°
C6	C1	C16	H16A	171.2°	180.0°
C6	C1	C16	H16B	68.8°	60.0°
C6	C1	C17	H17	62.1°	54.6°
C6	C1	C17	H17A	57.9°	174.6°
C6	C1	C17	H17B	177.9°	65.3°
C17	C1	C2	C3	146.3°	170.1°
C17	C1	C2	H2	93.7°	70.2°
C17	C1	C2	H2A	26.3°	50.1°
C17	C1	C6	C5	132.2°	137.3°
C17	C1	C6	C7	48.6°	42.6°
C17	C1	C16	H16	64.8°	59.8°
C17	C1	C16	H16A	55.2°	60.2°
C17	C1	C16	H16B	175.2°	179.7°
C1	C17	H17	H17A	120.0°	120.1°
C1	C17	H17	H17B	120.0°	120.0°
C1	C17	H17A	H17B	120.0°	120.0°
O1	C9	C8	C7	177.1°	0.0°
O1	C9	C8	C19	179.9°	180.0°
O1	C9	C8	H8	2.9°	180.0°
O1	C9	C19	H19	0.0°	180.0°
O1	C9	C19	H19A	120.0°	60.0°
O1	C9	C19	H19B	120.0°	60.1°
C3	C2	H2	H2A	116.9°	120.7°
C2	C3	C4	H3	120.0°	119.7°
C2	C3	C4	H3A	120.0°	119.8°
C2	C3	H3	H3A	117.2°	120.5°
C2	C3	C4	C5	0.5°	49.8°
C2	C3	C4	H4	120.5°	170.0°
C2	C3	C4	H4A	119.5°	70.3°
H2	C2	C3	C4	145.0°	172.1°
H2	C2	C3	H3	25.0°	68.2°
H2	C2	C3	H3A	94.9°	52.4°
H2A	C2	C3	C4	95.0°	51.5°
H2A	C2	C3	H3	145.0°	171.3°
H2A	C2	C3	H3A	25.1°	68.2°
C4	C3	H3	H3A	117.2°	120.4°
C3	C4	C5	H4	120.0°	120.2°
C3	C4	C5	H4A	120.0°	120.1°
C3	C4	H4	H4A	116.7°	119.7°
C3	C4	C5	C6	13.5°	17.1°
C3	C4	C5	C18	167.7°	162.8°
H3	C3	C4	C5	119.5°	69.9°
H3	C3	C4	H4	0.5°	50.3°
H3	C3	C4	H4A	120.5°	170.0°
C5	C4	H4	H4A	116.6°	119.6°
C4	C5	C6	C18	178.6°	179.9°
C4	C5	C6	C7	177.6°	179.6°
C4	C5	C18	H18	180.0°	5.1°
C4	C5	C18	H18A	60.0°	114.9°
C4	C5	C18	H18B	60.0°	125.1°
C5	C4	C3	H3A	120.5°	169.6°
H4	C4	C5	C6	106.5°	137.3°
H4	C4	C5	C18	72.3°	42.6°
H4	C4	C3	H3A	119.5°	70.2°
C5	C6	C7	C8	67.8°	56.0°
C5	C6	C7	H7	112.2°	124.0°
C6	C5	C18	H18	1.2°	174.8°
C6	C5	C18	H18A	118.8°	65.2°
C6	C5	C18	H18B	121.2°	54.8°
C6	C5	C4	H4A	133.5°	103.0°
C18	C5	C6	C7	1.1°	0.5°
C5	C18	H18	H18A	120.0°	120.0°
C5	C18	H18	H18B	120.0°	120.0°
C5	C18	H18A	H18B	120.0°	120.0°
C18	C5	C4	H4A	47.7°	77.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	180.0°	176.7°
C6	C7	C8	H8	0.0°	3.3°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C19	3.0°	180.0°
H7	C7	C8	C9	0.0°	3.3°
H7	C7	C8	H8	180.0°	176.7°
C8	C9	C19	H19	179.9°	0.0°
C8	C9	C19	H19A	59.9°	120.0°
C8	C9	C19	H19B	60.1°	119.9°
H8	C8	C9	C19	177.0°	0.0°
C9	C19	H19	H19A	120.0°	120.0°
C9	C19	H19	H19B	120.0°	119.9°
C9	C19	H19A	H19B	120.0°	120.0°
H16	C16	H16A	H16B	120.0°	120.0°
H17	C17	H17A	H17B	120.0°	120.0°
H18	C18	H18A	H18B	120.0°	120.0°
H19	C19	H19A	H19B	120.0°	120.0°
H3A	C3	C4	H4A	0.5°	49.5°

Definition date:	2010-10-12
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ
Derived from:	3OAX