QIF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2P	P	doub	1.48Å	1.54Å
O3P	P	sing	1.61Å	1.50Å
P	O1P	sing	1.61Å	1.53Å
P	O6	sing	1.61Å	1.67Å
O6	C6	sing	1.43Å	1.41Å
C6	C5	sing	1.53Å	1.53Å
O5	C5	sing	1.43Å	1.47Å
O5	C1	sing	1.43Å	1.50Å
C7	C1	sing	1.53Å	1.11Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.43Å	1.41Å
C4	C3	sing	1.53Å	1.50Å
C1	C2	sing	1.53Å	1.56Å
C1	O1	sing	1.43Å	1.35Å
C2	C3	sing	1.53Å	1.47Å
C2	O2	sing	1.43Å	1.48Å
C3	O3	sing	1.43Å	1.49Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å
O1P	H12	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å
O3P	H14	sing	0.97Å	0.95Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2P	P	O3P	108.3°	109.5°
O2P	P	O1P	110.9°	109.5°
O2P	P	O6	109.7°	109.5°
O3P	P	O1P	109.5°	109.4°
O3P	P	O6	109.6°	109.5°
P	O3P	H14	109.5°	114.0°
O1P	P	O6	108.8°	109.5°
P	O1P	H12	109.5°	114.0°
P	O6	C6	118.6°	123.0°
O6	C6	C5	110.3°	109.5°
O6	C6	H61	109.3°	109.5°
O6	C6	H62	109.3°	109.5°
C6	C5	O5	108.9°	109.5°
C6	C5	C4	111.0°	109.5°
C6	C5	H5	108.5°	109.4°
C5	C6	H61	109.3°	109.5°
C5	C6	H62	109.3°	109.4°
C5	O5	C1	112.2°	114.1°
O5	C5	C4	110.8°	109.5°
O5	C5	H5	109.3°	109.5°
O5	C1	C7	109.0°	109.5°
O5	C1	C2	112.6°	109.4°
O5	C1	O1	108.1°	109.5°
C7	C1	C2	108.7°	109.5°
C7	C1	O1	109.9°	109.5°
C1	C7	H7	109.5°	109.4°
C1	C7	H8	109.5°	109.5°
C1	C7	H9	109.5°	109.5°
C5	C4	O4	112.5°	109.6°
C5	C4	C3	109.0°	109.1°
C5	C4	H4	107.9°	109.5°
C4	C5	H5	108.2°	109.5°
O4	C4	C3	109.1°	109.5°
O4	C4	H4	109.7°	109.5°
C4	O4	HO4	109.5°	114.0°
C4	C3	C2	111.2°	109.1°
C4	C3	O3	109.7°	109.5°
C4	C3	H3	108.5°	109.6°
C3	C4	H4	108.5°	109.6°
C2	C1	O1	108.5°	109.5°
C1	C2	C3	110.7°	109.2°
C1	C2	O2	110.2°	109.5°
C1	C2	H2	108.3°	109.5°
C1	O1	HO1	109.5°	114.0°
C3	C2	O2	108.8°	109.5°
C2	C3	O3	109.9°	109.5°
C3	C2	H2	109.5°	109.6°
C2	C3	H3	108.9°	109.6°
O2	C2	H2	109.3°	109.5°
C2	O2	HO2	109.5°	114.0°
O3	C3	H3	108.6°	109.6°
C3	O3	HO3	109.5°	114.0°
H61	C6	H62	109.5°	109.4°
H7	C7	H8	109.5°	109.4°
H7	C7	H9	109.4°	109.5°
H8	C7	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2P	P	O3P	O1P	121.0°	120.0°
O2P	P	O3P	O6	119.6°	120.0°
O2P	P	O1P	O6	120.7°	120.0°
O2P	P	O6	C6	175.8°	55.0°
O2P	P	O1P	H12	0.0°	60.0°
O2P	P	O3P	H14	0.0°	180.0°
O3P	P	O1P	O6	119.8°	120.0°
O3P	P	O6	C6	65.4°	65.0°
O3P	P	O1P	H12	119.5°	60.0°
O1P	P	O6	C6	54.3°	175.0°
O1P	P	O3P	H14	121.0°	60.0°
P	O6	C6	C5	180.0°	180.0°
P	O6	C6	H61	59.9°	60.0°
P	O6	C6	H62	59.9°	60.0°
O6	P	O1P	H12	120.8°	180.0°
O6	P	O3P	H14	119.6°	60.0°
O6	C6	C5	H61	120.1°	120.0°
O6	C6	C5	H62	120.1°	120.1°
O6	C6	C5	O5	73.8°	65.1°
O6	C6	C5	C4	48.4°	174.9°
O6	C6	C5	H5	167.2°	54.9°
O6	C6	H61	H62	119.6°	120.1°
C6	C5	O5	C4	122.3°	120.0°
C6	C5	O5	H5	118.4°	119.9°
C6	C5	O5	C1	176.9°	178.8°
C6	C5	C4	H5	119.0°	119.9°
C6	C5	C4	O4	58.6°	62.5°
C6	C5	C4	C3	179.8°	177.6°
C6	C5	C4	H4	62.5°	57.7°
C5	C6	H61	H62	119.7°	119.9°
C5	O5	C1	C7	171.6°	178.9°
O5	C5	C4	H5	119.9°	120.1°
O5	C5	C4	O4	179.8°	177.5°
O5	C5	C4	C3	59.0°	57.6°
C5	O5	C1	C2	50.8°	61.2°
C5	O5	C1	O1	69.1°	58.8°
O5	C5	C4	H4	58.6°	62.3°
O5	C5	C6	H61	166.1°	174.9°
O5	C5	C6	H62	46.3°	55.0°
O5	C1	C7	C2	123.1°	119.9°
O5	C1	C7	O1	118.2°	120.1°
C1	O5	C5	C4	54.6°	61.2°
O5	C1	C2	O1	119.6°	120.0°
O5	C1	C2	C3	51.4°	57.6°
O5	C1	C2	O2	171.8°	177.6°
O5	C1	C2	H2	68.6°	62.3°
C1	O5	C5	H5	64.6°	58.9°
O5	C1	C7	H7	180.0°	180.0°
O5	C1	C7	H8	60.0°	60.1°
O5	C1	C7	H9	60.0°	59.9°
O5	C1	O1	HO1	180.0°	60.0°
C7	C1	C2	O1	119.5°	120.1°
C7	C1	C2	C3	172.3°	177.6°
C7	C1	C2	O2	67.3°	62.5°
C7	C1	C2	H2	52.3°	57.6°
C1	C7	H7	H8	120.0°	120.0°
C1	C7	H7	H9	120.0°	120.0°
C1	C7	H8	H9	120.0°	120.0°
C7	C1	O1	HO1	61.2°	60.0°
C5	C4	O4	C3	121.1°	119.7°
C5	C4	O4	H4	120.1°	120.1°
C5	C4	C3	H4	117.2°	119.9°
C5	C4	C3	C2	60.8°	57.0°
C5	C4	C3	O3	177.5°	176.8°
C5	C4	C3	H3	59.0°	63.0°
C4	C5	C6	H61	71.7°	54.9°
C4	C5	C6	H62	168.5°	65.0°
C5	C4	O4	HO4	180.0°	180.0°
O4	C4	C3	H4	119.5°	120.2°
O4	C4	C3	C2	176.0°	176.9°
O4	C4	C3	O3	54.3°	63.3°
O4	C4	C3	H3	64.2°	56.9°
O4	C4	C5	H5	60.4°	57.5°
C4	C3	C2	C1	56.9°	57.0°
C4	C3	C2	O3	121.6°	119.8°
C4	C3	C2	H3	119.5°	120.0°
C4	C3	C2	O2	178.1°	176.9°
C4	C3	O3	H3	118.4°	120.3°
C4	C3	C2	H2	62.4°	62.9°
C3	C4	C5	H5	60.8°	62.5°
C4	C3	O3	HO3	180.0°	60.5°
C3	C4	O4	HO4	58.9°	60.4°
C1	C2	C3	O2	121.2°	119.9°
C1	C2	C3	H2	119.3°	120.0°
C1	C2	O2	H2	119.0°	120.1°
C1	C2	C3	O3	178.5°	176.8°
C1	C2	C3	H3	62.6°	63.0°
C2	C1	C7	H7	56.9°	60.1°
C2	C1	C7	H8	176.9°	180.0°
C2	C1	C7	H9	63.1°	60.0°
C2	C1	O1	HO1	57.6°	180.0°
C1	C2	O2	HO2	180.0°	180.0°
O1	C1	C2	C3	68.2°	62.3°
O1	C1	C2	O2	52.2°	57.6°
O1	C1	C2	H2	171.8°	177.7°
O1	C1	C7	H7	61.8°	60.0°
O1	C1	C7	H8	58.2°	60.0°
O1	C1	C7	H9	178.2°	180.0°
C3	C2	O2	H2	119.5°	120.2°
C2	C3	O3	H3	119.1°	120.2°
C2	C3	C4	H4	56.5°	62.9°
C3	C2	O2	HO2	58.5°	60.3°
C2	C3	O3	HO3	57.5°	179.9°
O2	C2	C3	O3	60.2°	63.3°
O2	C2	C3	H3	58.6°	56.9°
O3	C3	C2	H2	59.2°	56.9°
O3	C3	C4	H4	65.3°	56.9°
H2	C2	C3	H3	178.1°	177.1°
H2	C2	O2	HO2	61.1°	59.9°
H3	C3	C4	H4	176.2°	177.1°
H3	C3	O3	HO3	61.6°	59.7°
H4	C4	C5	H5	178.5°	177.6°
H4	C4	O4	HO4	59.9°	59.8°
H5	C5	C6	H61	47.1°	65.0°
H5	C5	C6	H62	72.7°	175.0°
H7	C7	H8	H9	120.0°	120.0°

Release date:	2019-05-01
Definition date:	2018-11-09
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	6N1E