S23

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	P	doub	1.48Å	1.43Å
C3	P	sing	1.82Å	1.60Å
P	O1	sing	1.61Å	1.46Å
P	C1	sing	1.82Å	1.61Å
O1	HO1	sing	0.97Å	0.95Å
C1	N1	sing	1.47Å	1.47Å
C1	C2	sing	1.53Å	1.54Å
C1	H1	sing	1.09Å	1.10Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN1A	sing	1.01Å	1.00Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C4	C3	sing	1.53Å	1.56Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C6	C4	sing	1.53Å	1.55Å
C4	C5	sing	1.51Å	1.52Å
C4	H4	sing	1.09Å	1.10Å
C7	C6	sing	1.51Å	1.52Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C9	C7	doub	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.40Å	Aromatic
C10	C8	doub	1.38Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C12	C10	sing	1.38Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C11	C9	sing	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
O3	C5	doub	1.21Å	1.22Å
C5	N2	sing	1.35Å	1.34Å
C13	N2	sing	1.46Å	1.46Å
N2	HN2	sing	0.97Å	1.00Å
C14	C13	sing	1.51Å	1.50Å
C13	C15	sing	1.53Å	1.53Å
C13	H13	sing	1.09Å	1.10Å
O4	C14	doub	1.21Å	1.26Å
C14	O5	sing	1.34Å	1.25Å
O5	HO5	sing	0.97Å	0.95Å
C15	C16	sing	1.51Å	1.52Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C17	C16	doub	1.38Å	1.40Å	Aromatic
C16	C18	sing	1.38Å	1.40Å	Aromatic
C17	C19	sing	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C19	C21	doub	1.38Å	1.40Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	C20	sing	1.38Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C18	C20	doub	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	P	C3	112.6°	109.5°
O2	P	O1	105.2°	109.5°
O2	P	C1	108.8°	109.5°
C3	P	O1	110.9°	109.5°
C3	P	C1	110.4°	109.5°
P	C3	C4	119.1°	109.4°
P	C3	H3	106.4°	109.4°
P	C3	H3A	104.1°	109.5°
O1	P	C1	108.7°	109.4°
P	O1	HO1	109.5°	114.1°
P	C1	N1	114.4°	109.5°
P	C1	C2	115.5°	109.5°
P	C1	H1	99.7°	109.4°
N1	C1	C2	103.0°	109.5°
N1	C1	H1	112.9°	109.5°
C1	N1	HN1	109.5°	111.0°
C1	N1	HN1A	109.5°	111.0°
C2	C1	H1	111.8°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H2A	109.4°	109.5°
C1	C2	H2B	109.4°	109.5°
HN1	N1	HN1A	109.4°	110.9°
H2	C2	H2A	109.5°	109.4°
H2	C2	H2B	109.4°	109.5°
H2A	C2	H2B	109.5°	109.5°
C4	C3	H3	106.3°	109.4°
C4	C3	H3A	104.1°	109.5°
C3	C4	C6	112.9°	109.5°
C3	C4	C5	114.3°	109.4°
C3	C4	H4	103.1°	109.5°
H3	C3	H3A	117.4°	109.5°
C6	C4	C5	108.1°	109.4°
C6	C4	H4	110.0°	109.5°
C4	C6	C7	110.6°	109.5°
C4	C6	H6	109.1°	109.4°
C4	C6	H6A	108.9°	109.5°
C5	C4	H4	108.3°	109.4°
C4	C5	O3	122.2°	120.0°
C4	C5	N2	116.0°	120.0°
C7	C6	H6	109.1°	109.4°
C7	C6	H6A	108.8°	109.5°
C6	C7	C9	120.6°	120.0°
C6	C7	C8	119.4°	120.1°
H6	C6	H6A	110.4°	109.5°
C9	C7	C8	120.0°	120.0°
C7	C9	C11	119.7°	120.0°
C7	C9	H9	120.1°	120.0°
C7	C8	C10	120.3°	120.0°
C7	C8	H8	119.9°	120.0°
C10	C8	H8	119.9°	120.0°
C8	C10	C12	119.3°	120.0°
C8	C10	H10	120.3°	120.0°
C12	C10	H10	120.3°	120.0°
C10	C12	C11	121.2°	120.0°
C10	C12	H12	119.4°	120.0°
C11	C12	H12	119.4°	120.0°
C12	C11	C9	119.4°	120.0°
C12	C11	H11	120.3°	120.0°
C9	C11	H11	120.3°	120.0°
C11	C9	H9	120.1°	120.0°
O3	C5	N2	121.8°	120.0°
C5	N2	C13	123.3°	120.0°
C5	N2	HN2	118.4°	120.0°
C13	N2	HN2	118.4°	120.1°
N2	C13	C14	110.2°	109.5°
N2	C13	C15	111.5°	109.5°
N2	C13	H13	107.3°	109.5°
C14	C13	C15	108.6°	109.5°
C14	C13	H13	110.3°	109.4°
C13	C14	O4	118.4°	120.0°
C13	C14	O5	118.8°	120.0°
C15	C13	H13	109.0°	109.5°
C13	C15	C16	112.8°	109.4°
C13	C15	H15	108.4°	109.5°
C13	C15	H15A	107.6°	109.5°
O4	C14	O5	122.8°	120.0°
C14	O5	HO5	109.5°	117.0°
C16	C15	H15	108.4°	109.5°
C16	C15	H15A	107.6°	109.5°
C15	C16	C17	119.8°	120.0°
C15	C16	C18	120.1°	120.0°
H15	C15	H15A	112.1°	109.5°
C17	C16	C18	120.2°	120.0°
C16	C17	C19	120.2°	120.0°
C16	C17	H17	119.9°	120.0°
C16	C18	C20	119.5°	120.0°
C16	C18	H18	120.2°	120.0°
C19	C17	H17	119.9°	120.0°
C17	C19	C21	119.8°	120.0°
C17	C19	H19	120.1°	120.0°
C21	C19	H19	120.1°	120.0°
C19	C21	C20	119.9°	120.0°
C19	C21	H21	120.1°	120.0°
C20	C21	H21	120.1°	120.0°
C21	C20	C18	120.3°	120.0°
C21	C20	H20	119.8°	120.0°
C18	C20	H20	119.8°	120.0°
C20	C18	H18	120.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	P	C3	O1	117.6°	120.0°
O2	P	C3	C1	121.9°	120.0°
O2	P	O1	C1	116.5°	120.0°
O2	P	O1	HO1	53.5°	180.0°
O2	P	C1	N1	66.3°	60.1°
O2	P	C1	C2	174.4°	60.0°
O2	P	C1	H1	54.4°	179.9°
O2	P	C3	C4	73.0°	55.4°
O2	P	C3	H3	47.0°	64.5°
O2	P	C3	H3A	171.7°	175.5°
C3	P	O1	C1	121.5°	120.0°
C3	P	O1	HO1	68.5°	59.9°
C3	P	C1	N1	169.6°	60.0°
C3	P	C1	C2	50.3°	180.0°
C3	P	C1	H1	69.7°	60.0°
P	C3	C4	H3	120.0°	119.9°
P	C3	C4	H3A	115.4°	120.0°
P	C3	H3	H3A	116.0°	120.0°
P	C3	C4	C6	87.7°	119.2°
P	C3	C4	C5	148.2°	120.8°
P	C3	C4	H4	30.9°	0.9°
O1	P	C1	N1	47.8°	180.0°
O1	P	C1	C2	71.6°	60.0°
O1	P	C1	H1	168.5°	60.0°
O1	P	C3	C4	44.6°	64.6°
O1	P	C3	H3	164.6°	175.5°
O1	P	C3	H3A	70.8°	55.4°
C1	P	O1	HO1	169.9°	60.0°
P	C1	N1	C2	126.1°	120.0°
P	C1	N1	H1	113.1°	120.0°
P	C1	C2	H1	113.0°	120.0°
P	C1	N1	HN1	49.8°	64.0°
P	C1	N1	HN1A	70.1°	60.0°
P	C1	C2	H2	138.8°	60.0°
P	C1	C2	H2A	18.8°	180.0°
P	C1	C2	H2B	101.2°	60.0°
C1	P	C3	C4	165.1°	175.5°
C1	P	C3	H3	74.9°	55.6°
C1	P	C3	H3A	49.8°	64.5°
N1	C1	C2	H1	121.5°	120.1°
C1	N1	HN1	HN1A	120.0°	124.0°
N1	C1	C2	H2	13.3°	180.0°
N1	C1	C2	H2A	106.7°	60.0°
N1	C1	C2	H2B	133.3°	60.0°
C2	C1	N1	HN1	176.0°	176.1°
C2	C1	N1	HN1A	56.0°	60.0°
C1	C2	H2	H2A	120.0°	120.0°
C1	C2	H2	H2B	120.0°	120.1°
C1	C2	H2A	H2B	120.0°	120.1°
H1	C1	N1	HN1	63.3°	56.0°
H1	C1	N1	HN1A	176.8°	180.0°
H1	C1	C2	H2	108.2°	59.9°
H1	C1	C2	H2A	131.8°	60.0°
H1	C1	C2	H2B	11.8°	179.9°
H2	C2	H2A	H2B	120.0°	120.0°
C4	C3	H3	H3A	116.0°	120.1°
C3	C4	C6	C5	127.4°	120.0°
C3	C4	C6	H4	114.5°	120.1°
C3	C4	C5	H4	114.3°	120.0°
C3	C4	C6	C7	175.9°	63.9°
C3	C4	C6	H6	56.0°	56.0°
C3	C4	C6	H6A	64.5°	176.0°
C3	C4	C5	O3	59.5°	120.0°
C3	C4	C5	N2	122.0°	60.0°
H3	C3	C4	C6	32.3°	0.7°
H3	C3	C4	C5	91.8°	119.2°
H3	C3	C4	H4	150.9°	120.8°
H3A	C3	C4	C6	156.9°	120.8°
H3A	C3	C4	C5	32.8°	0.8°
H3A	C3	C4	H4	84.5°	119.1°
C6	C4	C5	H4	119.1°	120.0°
C4	C6	C7	H6	120.0°	119.9°
C4	C6	C7	H6A	119.5°	120.1°
C4	C6	H6	H6A	119.6°	120.0°
C4	C6	C7	C9	89.7°	84.6°
C4	C6	C7	C8	88.8°	95.7°
C6	C4	C5	O3	67.1°	0.0°
C6	C4	C5	N2	111.4°	180.0°
C5	C4	C6	C7	56.6°	176.1°
C5	C4	C6	H6	176.6°	64.0°
C5	C4	C6	H6A	62.9°	56.1°
C4	C5	O3	N2	178.4°	180.0°
C4	C5	N2	C13	168.6°	180.0°
C4	C5	N2	HN2	11.4°	0.0°
H4	C4	C6	C7	61.5°	56.2°
H4	C4	C6	H6	58.5°	176.1°
H4	C4	C6	H6A	179.0°	63.9°
H4	C4	C5	O3	173.8°	120.0°
H4	C4	C5	N2	7.7°	60.0°
C7	C6	H6	H6A	119.5°	120.0°
C6	C7	C9	C8	178.5°	179.7°
C6	C7	C8	C10	179.3°	180.0°
C6	C7	C8	H8	0.7°	0.0°
C6	C7	C9	C11	178.5°	179.7°
C6	C7	C9	H9	1.5°	0.3°
H6	C6	C7	C9	150.3°	155.5°
H6	C6	C7	C8	31.2°	24.2°
H6A	C6	C7	C9	29.8°	35.5°
H6A	C6	C7	C8	151.7°	144.2°
C9	C7	C8	C10	0.8°	0.3°
C9	C7	C8	H8	179.2°	179.7°
C7	C9	C11	C12	0.8°	0.5°
C7	C9	C11	H9	180.0°	179.4°
C7	C9	C11	H11	179.2°	179.6°
C7	C8	C10	H8	180.0°	180.0°
C7	C8	C10	C12	0.7°	0.0°
C7	C8	C10	H10	179.3°	179.9°
C8	C7	C9	C11	0.0°	0.6°
C8	C7	C9	H9	180.0°	179.9°
C8	C10	C12	H10	180.0°	179.9°
C8	C10	C12	C11	0.1°	0.0°
C8	C10	C12	H12	179.9°	180.0°
H8	C8	C10	C12	179.3°	180.0°
H8	C8	C10	H10	0.7°	0.1°
C10	C12	C11	H12	180.0°	180.0°
C10	C12	C11	C9	0.9°	0.3°
C10	C12	C11	H11	179.1°	179.9°
H10	C10	C12	C11	179.9°	179.9°
H10	C10	C12	H12	0.1°	0.1°
C12	C11	C9	H11	180.0°	179.8°
C12	C11	C9	H9	179.2°	179.9°
H12	C12	C11	C9	179.1°	179.8°
H12	C12	C11	H11	0.9°	0.1°
H11	C11	C9	H9	0.8°	0.3°
O3	C5	N2	C13	10.0°	0.0°
O3	C5	N2	HN2	170.1°	180.0°
C5	N2	C13	HN2	180.0°	180.0°
C5	N2	C13	C14	132.7°	85.0°
C5	N2	C13	C15	106.7°	155.0°
C5	N2	C13	H13	12.6°	35.0°
N2	C13	C14	C15	122.3°	120.0°
N2	C13	C14	H13	118.3°	120.0°
N2	C13	C15	H13	118.3°	120.1°
N2	C13	C14	O4	149.1°	0.1°
N2	C13	C14	O5	30.3°	180.0°
N2	C13	C15	C16	61.4°	65.0°
N2	C13	C15	H15	58.7°	55.0°
N2	C13	C15	H15A	179.9°	175.0°
HN2	N2	C13	C14	47.2°	95.0°
HN2	N2	C13	C15	73.4°	25.0°
HN2	N2	C13	H13	167.4°	145.0°
C14	C13	C15	H13	120.2°	120.0°
C13	C14	O4	O5	179.4°	180.0°
C13	C14	O5	HO5	179.4°	180.0°
C14	C13	C15	C16	177.1°	175.0°
C14	C13	C15	H15	62.9°	65.0°
C14	C13	C15	H15A	58.6°	55.0°
C15	C13	C14	O4	88.5°	120.0°
C15	C13	C14	O5	92.0°	60.0°
C13	C15	C16	H15	120.0°	120.0°
C13	C15	C16	H15A	118.6°	120.0°
C13	C15	H15	H15A	118.6°	120.0°
C13	C15	C16	C17	87.6°	89.8°
C13	C15	C16	C18	92.4°	90.0°
H13	C13	C14	O4	30.8°	119.9°
H13	C13	C14	O5	148.7°	60.0°
H13	C13	C15	C16	56.9°	55.0°
H13	C13	C15	H15	177.0°	175.0°
H13	C13	C15	H15A	61.6°	65.0°
O4	C14	O5	HO5	0.0°	0.0°
C16	C15	H15	H15A	118.7°	120.0°
C15	C16	C17	C18	179.9°	179.8°
C15	C16	C17	C19	179.6°	180.0°
C15	C16	C17	H17	0.4°	0.0°
C15	C16	C18	C20	179.6°	179.8°
C15	C16	C18	H18	0.4°	0.0°
H15	C15	C16	C17	152.4°	150.3°
H15	C15	C16	C18	27.6°	30.0°
H15A	C15	C16	C17	31.0°	30.2°
H15A	C15	C16	C18	149.1°	150.0°
C16	C17	C19	H17	180.0°	180.0°
C16	C17	C19	C21	0.0°	0.1°
C16	C17	C19	H19	180.0°	180.0°
C17	C16	C18	C20	0.3°	0.5°
C17	C16	C18	H18	179.6°	179.7°
C18	C16	C17	C19	0.5°	0.3°
C18	C16	C17	H17	179.6°	179.7°
C16	C18	C20	C21	1.7°	0.4°
C16	C18	C20	H18	180.0°	179.8°
C16	C18	C20	H20	178.3°	179.7°
C17	C19	C21	H19	180.0°	180.0°
C17	C19	C21	C20	1.3°	0.0°
C17	C19	C21	H21	178.7°	179.9°
H17	C17	C19	C21	179.9°	180.0°
H17	C17	C19	H19	0.0°	0.0°
C19	C21	C20	H21	180.0°	179.9°
C19	C21	C20	C18	2.2°	0.2°
C19	C21	C20	H20	177.8°	180.0°
H19	C19	C21	C20	178.7°	180.0°
H19	C19	C21	H21	1.3°	0.1°
C21	C20	C18	H20	180.0°	179.8°
C21	C20	C18	H18	178.3°	179.8°
H21	C21	C20	C18	177.8°	179.9°
H21	C21	C20	H20	2.2°	0.1°
H20	C20	C18	H18	1.7°	0.0°

Definition date:	2008-12-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	2ZXG