YML

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	sing	1.53Å	1.54Å
C8	C9	sing	1.53Å	1.54Å
C8	CAA	sing	1.53Å	1.53Å
C8	H8	sing	1.09Å	1.10Å
C4	C3	sing	1.51Å	1.56Å
C4	C5	sing	1.53Å	1.56Å
C4	CAC	sing	1.53Å	1.54Å
C4	H4	sing	1.09Å	1.10Å
C3	C2	sing	1.51Å	1.54Å
C3	OC3	doub	1.21Å	1.23Å
C7	C6	sing	1.53Å	1.54Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C6	C5	sing	1.53Å	1.54Å
C6	CAB	sing	1.53Å	1.54Å
C6	H6	sing	1.09Å	1.10Å
C2	P1	sing	1.82Å	1.86Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C5	OC5	sing	1.43Å	1.46Å
C5	H5	sing	1.09Å	1.10Å
C9	OC9	sing	1.43Å	1.44Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
P1	O1P	sing	1.61Å	1.62Å
P1	O2P	doub	1.48Å	1.47Å
P1	HP1	sing	1.42Å	1.42Å
O1P	HO1P	sing	0.97Å	0.95Å
CAC	HAC1	sing	1.09Å	1.10Å
CAC	HAC2	sing	1.09Å	1.10Å
CAC	HAC3	sing	1.09Å	1.10Å
OC5	HOC5	sing	0.97Å	0.95Å
CAB	HAB1	sing	1.09Å	1.10Å
CAB	HAB2	sing	1.09Å	1.10Å
CAB	HAB3	sing	1.09Å	1.10Å
CAA	HAA1	sing	1.09Å	1.10Å
CAA	HAA2	sing	1.09Å	1.10Å
CAA	HAA3	sing	1.09Å	1.10Å
OC9	HOC9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C9	112.2°	109.5°
C7	C8	CAA	109.5°	109.5°
C7	C8	H8	107.7°	109.5°
C8	C7	C6	112.4°	109.4°
C8	C7	H71	108.5°	109.5°
C8	C7	H72	107.9°	109.4°
C9	C8	CAA	109.9°	109.4°
C9	C8	H8	107.4°	109.5°
C8	C9	OC9	109.9°	109.5°
C8	C9	H91	109.3°	109.5°
C8	C9	H92	109.2°	109.4°
CAA	C8	H8	110.1°	109.5°
C8	CAA	HAA1	109.5°	109.5°
C8	CAA	HAA2	109.5°	109.5°
C8	CAA	HAA3	109.5°	109.5°
C3	C4	C5	116.4°	109.5°
C3	C4	CAC	107.2°	109.5°
C3	C4	H4	106.1°	109.5°
C4	C3	C2	121.1°	120.0°
C4	C3	OC3	119.9°	120.0°
C5	C4	CAC	108.4°	109.4°
C5	C4	H4	104.7°	109.5°
C4	C5	C6	116.7°	109.5°
C4	C5	OC5	110.5°	109.4°
C4	C5	H5	102.8°	109.4°
CAC	C4	H4	114.4°	109.4°
C4	CAC	HAC1	109.5°	109.4°
C4	CAC	HAC2	109.5°	109.4°
C4	CAC	HAC3	109.5°	109.5°
C2	C3	OC3	118.9°	120.0°
C3	C2	P1	114.6°	109.5°
C3	C2	H21	107.8°	109.5°
C3	C2	H22	106.6°	109.5°
C6	C7	H71	108.5°	109.5°
C6	C7	H72	107.9°	109.5°
C7	C6	C5	113.2°	109.4°
C7	C6	CAB	110.9°	109.5°
C7	C6	H6	105.7°	109.5°
H71	C7	H72	111.7°	109.5°
C5	C6	CAB	108.9°	109.5°
C5	C6	H6	107.8°	109.4°
C6	C5	OC5	107.2°	109.5°
C6	C5	H5	106.5°	109.5°
CAB	C6	H6	110.2°	109.5°
C6	CAB	HAB1	109.5°	109.5°
C6	CAB	HAB2	109.4°	109.4°
C6	CAB	HAB3	109.4°	109.5°
P1	C2	H21	107.8°	109.5°
P1	C2	H22	106.6°	109.5°
C2	P1	O1P	106.7°	109.5°
C2	P1	O2P	112.7°	109.4°
C2	P1	HP1	110.6°	109.5°
H21	C2	H22	113.5°	109.4°
OC5	C5	H5	113.2°	109.5°
C5	OC5	HOC5	109.5°	106.8°
OC9	C9	H91	109.3°	109.5°
OC9	C9	H92	109.2°	109.5°
C9	OC9	HOC9	109.5°	106.8°
H91	C9	H92	109.8°	109.4°
O1P	P1	O2P	113.2°	109.4°
O1P	P1	HP1	110.0°	109.5°
P1	O1P	HO1P	109.5°	106.8°
O2P	P1	HP1	103.7°	109.5°
HAC1	CAC	HAC2	109.5°	109.5°
HAC1	CAC	HAC3	109.4°	109.5°
HAC2	CAC	HAC3	109.5°	109.5°
HAB1	CAB	HAB2	109.5°	109.5°
HAB1	CAB	HAB3	109.5°	109.5°
HAB2	CAB	HAB3	109.5°	109.5°
HAA1	CAA	HAA2	109.4°	109.5°
HAA1	CAA	HAA3	109.4°	109.4°
HAA2	CAA	HAA3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C9	CAA	122.0°	120.0°
C7	C8	C9	H8	118.2°	120.0°
C7	C8	CAA	H8	118.3°	120.0°
C8	C7	C6	H71	120.0°	120.0°
C8	C7	C6	H72	118.8°	119.9°
C8	C7	H71	H72	118.8°	120.0°
C8	C7	C6	C5	159.4°	174.1°
C8	C7	C6	CAB	77.9°	65.9°
C8	C7	C6	H6	41.6°	54.1°
C7	C8	C9	OC9	131.0°	175.0°
C7	C8	C9	H91	11.1°	65.0°
C7	C8	C9	H92	109.1°	55.0°
C7	C8	CAA	HAA1	94.6°	175.5°
C7	C8	CAA	HAA2	25.4°	64.5°
C7	C8	CAA	HAA3	145.4°	55.6°
C9	C8	CAA	H8	118.1°	120.0°
C9	C8	C7	C6	70.3°	65.8°
C9	C8	C7	H71	169.7°	54.2°
C9	C8	C7	H72	48.4°	174.3°
C8	C9	OC9	H91	120.0°	120.1°
C8	C9	OC9	H92	119.8°	120.0°
C8	C9	H91	H92	119.8°	119.9°
C9	C8	CAA	HAA1	141.8°	55.5°
C9	C8	CAA	HAA2	98.2°	175.6°
C9	C8	CAA	HAA3	21.8°	64.4°
C8	C9	OC9	HOC9	171.6°	180.0°
CAA	C8	C7	C6	167.4°	174.3°
CAA	C8	C7	H71	47.4°	65.7°
CAA	C8	C7	H72	73.8°	54.3°
CAA	C8	C9	OC9	106.9°	65.0°
CAA	C8	C9	H91	133.1°	55.0°
CAA	C8	C9	H92	12.9°	175.0°
C8	CAA	HAA1	HAA2	120.0°	120.0°
C8	CAA	HAA1	HAA3	120.0°	120.0°
C8	CAA	HAA2	HAA3	120.0°	120.0°
H8	C8	C7	C6	47.7°	54.3°
H8	C8	C7	H71	72.3°	174.3°
H8	C8	C7	H72	166.4°	65.7°
H8	C8	C9	OC9	12.9°	54.9°
H8	C8	C9	H91	107.1°	175.0°
H8	C8	C9	H92	132.7°	65.1°
H8	C8	CAA	HAA1	23.7°	64.4°
H8	C8	CAA	HAA2	143.7°	55.6°
H8	C8	CAA	HAA3	96.3°	175.6°
C3	C4	C5	CAC	120.8°	120.0°
C3	C4	C5	H4	116.7°	120.0°
C3	C4	CAC	H4	117.2°	120.0°
C4	C3	C2	OC3	176.6°	180.0°
C3	C4	C5	C6	68.6°	175.0°
C4	C3	C2	P1	140.4°	180.0°
C4	C3	C2	H21	99.6°	60.0°
C4	C3	C2	H22	22.6°	60.0°
C3	C4	C5	OC5	168.6°	65.0°
C3	C4	C5	H5	47.5°	55.0°
C3	C4	CAC	HAC1	156.8°	60.0°
C3	C4	CAC	HAC2	36.7°	60.0°
C3	C4	CAC	HAC3	83.3°	179.9°
C5	C4	CAC	H4	116.4°	119.9°
C5	C4	C3	C2	96.2°	155.0°
C5	C4	C3	OC3	87.2°	25.0°
C4	C5	C6	C7	59.5°	180.0°
C4	C5	C6	OC5	124.5°	120.0°
C4	C5	C6	H5	114.1°	120.0°
C4	C5	C6	CAB	176.6°	60.0°
C4	C5	C6	H6	57.0°	60.0°
C4	C5	OC5	H5	114.7°	119.9°
C5	C4	CAC	HAC1	30.4°	60.1°
C5	C4	CAC	HAC2	89.6°	180.0°
C5	C4	CAC	HAC3	150.4°	60.0°
C4	C5	OC5	HOC5	141.4°	60.1°
CAC	C4	C3	C2	142.3°	85.0°
CAC	C4	C3	OC3	34.3°	95.0°
CAC	C4	C5	C6	170.5°	65.0°
CAC	C4	C5	OC5	47.7°	55.1°
CAC	C4	C5	H5	73.3°	175.0°
C4	CAC	HAC1	HAC2	120.0°	120.0°
C4	CAC	HAC1	HAC3	120.0°	120.0°
C4	CAC	HAC2	HAC3	120.0°	120.0°
H4	C4	C3	C2	19.8°	35.0°
H4	C4	C3	OC3	156.8°	145.0°
H4	C4	C5	C6	48.1°	54.9°
H4	C4	C5	OC5	74.7°	175.0°
H4	C4	C5	H5	164.2°	65.1°
H4	C4	CAC	HAC1	86.0°	180.0°
H4	C4	CAC	HAC2	154.0°	60.0°
H4	C4	CAC	HAC3	34.0°	60.0°
C3	C2	P1	H21	120.0°	120.0°
C3	C2	P1	H22	117.7°	120.0°
C3	C2	H21	H22	117.9°	120.0°
C3	C2	P1	O1P	79.3°	180.0°
C3	C2	P1	O2P	155.8°	60.0°
C3	C2	P1	HP1	40.3°	60.0°
OC3	C3	C2	P1	43.0°	0.0°
OC3	C3	C2	H21	77.0°	120.0°
OC3	C3	C2	H22	160.8°	120.0°
C6	C7	H71	H72	118.8°	120.0°
C7	C6	C5	CAB	123.8°	120.0°
C7	C6	C5	H6	116.5°	120.0°
C7	C6	CAB	H6	116.7°	120.0°
C7	C6	C5	OC5	65.0°	60.0°
C7	C6	C5	H5	173.6°	60.0°
C7	C6	CAB	HAB1	166.9°	54.8°
C7	C6	CAB	HAB2	73.1°	174.8°
C7	C6	CAB	HAB3	46.9°	65.2°
H71	C7	C6	C5	80.6°	54.1°
H71	C7	C6	CAB	42.1°	174.1°
H71	C7	C6	H6	161.6°	65.9°
H72	C7	C6	C5	40.6°	66.0°
H72	C7	C6	CAB	163.3°	54.1°
H72	C7	C6	H6	77.2°	174.1°
C5	C6	CAB	H6	118.1°	120.0°
C6	C5	OC5	H5	117.1°	120.0°
C6	C5	OC5	HOC5	13.2°	60.0°
C5	C6	CAB	HAB1	67.9°	174.8°
C5	C6	CAB	HAB2	52.1°	65.2°
C5	C6	CAB	HAB3	172.1°	54.8°
CAB	C6	C5	OC5	58.9°	180.0°
CAB	C6	C5	H5	62.6°	60.0°
C6	CAB	HAB1	HAB2	120.0°	120.0°
C6	CAB	HAB1	HAB3	120.0°	120.0°
C6	CAB	HAB2	HAB3	120.0°	120.0°
H6	C6	C5	OC5	178.5°	60.0°
H6	C6	C5	H5	57.1°	180.0°
H6	C6	CAB	HAB1	50.2°	65.2°
H6	C6	CAB	HAB2	170.2°	54.8°
H6	C6	CAB	HAB3	69.8°	174.8°
P1	C2	H21	H22	117.9°	120.0°
C2	P1	O1P	O2P	124.5°	119.9°
C2	P1	O1P	HP1	120.0°	120.0°
C2	P1	O2P	HP1	119.6°	120.1°
C2	P1	O1P	HO1P	142.5°	180.0°
H21	C2	P1	O1P	160.7°	60.0°
H21	C2	P1	O2P	35.8°	180.0°
H21	C2	P1	HP1	79.7°	60.0°
H22	C2	P1	O1P	38.4°	60.0°
H22	C2	P1	O2P	86.5°	60.0°
H22	C2	P1	HP1	158.0°	180.0°
H5	C5	OC5	HOC5	103.8°	180.0°
OC9	C9	H91	H92	119.8°	120.0°
H91	C9	OC9	HOC9	51.6°	59.9°
H92	C9	OC9	HOC9	68.6°	60.0°
O1P	P1	O2P	HP1	119.2°	120.0°
O2P	P1	O1P	HO1P	18.0°	60.0°
HP1	P1	O1P	HO1P	97.5°	60.0°
HAC1	CAC	HAC2	HAC3	120.0°	120.1°
HAB1	CAB	HAB2	HAB3	120.0°	120.0°
HAA1	CAA	HAA2	HAA3	120.0°	120.0°

Definition date:	2006-06-26
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB