PGI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O6	C6	sing	1.43Å	1.41Å
O6	H6	sing	0.97Å	0.95Å
C6	C5	sing	1.53Å	1.51Å
C6	H6C1	sing	1.09Å	1.10Å
C6	H6C2	sing	1.09Å	1.10Å
C5	C4	sing	1.53Å	1.53Å
C5	N1	sing	1.47Å	1.48Å
C5	H5	sing	1.09Å	1.10Å
C4	O4	sing	1.43Å	1.43Å
C4	C3	sing	1.53Å	1.56Å
C4	H4	sing	1.09Å	1.10Å
O4	HA	sing	0.97Å	0.95Å
C3	O3	sing	1.43Å	1.45Å
C3	C2	sing	1.53Å	1.52Å
C3	H3	sing	1.09Å	1.10Å
O3	HB	sing	0.97Å	0.95Å
C2	O2	sing	1.43Å	1.42Å
C2	C1	sing	1.51Å	1.50Å
C2	H2	sing	1.09Å	1.10Å
O2	HC	sing	0.97Å	0.95Å
N1	C8	sing	1.34Å	1.34Å	Aromatic
N1	C1	doub	1.31Å	1.33Å	Aromatic
C8	C7	doub	1.35Å	1.38Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C7	N2	sing	1.37Å	1.36Å	Aromatic
C7	C9	sing	1.51Å	1.55Å
N2	C1	sing	1.35Å	1.34Å	Aromatic
N2	HD	sing	0.97Å	1.00Å
C9	C10	sing	1.53Å	1.54Å
C9	H9C1	sing	1.09Å	1.10Å
C9	H9C2	sing	1.09Å	1.10Å
C10	C14	sing	1.51Å	1.53Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.41Å	Aromatic
C13	C12	sing	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C11	sing	1.38Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	O6	H6	109.5°	106.8°
O6	C6	C5	109.9°	109.4°
O6	C6	H6C1	109.3°	109.5°
O6	C6	H6C2	109.2°	109.4°
C5	C6	H6C1	109.3°	109.5°
C5	C6	H6C2	109.2°	109.5°
C6	C5	C4	113.3°	109.5°
C6	C5	N1	110.2°	109.5°
C6	C5	H5	105.6°	109.6°
H6C1	C6	H6C2	109.8°	109.5°
C4	C5	N1	107.2°	109.1°
C4	C5	H5	108.7°	109.5°
C5	C4	O4	110.4°	109.5°
C5	C4	C3	109.1°	109.3°
C5	C4	H4	110.3°	109.5°
N1	C5	H5	112.0°	109.6°
C5	N1	C8	128.7°	126.2°
C5	N1	C1	121.8°	124.8°
O4	C4	C3	112.7°	109.6°
O4	C4	H4	106.5°	109.4°
C4	O4	HA	109.5°	106.8°
C3	C4	H4	107.7°	109.5°
C4	C3	O3	114.5°	109.6°
C4	C3	C2	110.5°	108.9°
C4	C3	H3	104.9°	109.6°
O3	C3	C2	108.5°	109.6°
O3	C3	H3	107.0°	109.6°
C3	O3	HB	109.5°	106.8°
C2	C3	H3	111.3°	109.6°
C3	C2	O2	107.7°	109.7°
C3	C2	C1	112.3°	108.4°
C3	C2	H2	109.4°	109.7°
O2	C2	C1	111.2°	109.7°
O2	C2	H2	110.5°	109.7°
C2	O2	HC	109.5°	106.8°
C1	C2	H2	105.7°	109.7°
C2	C1	N1	125.7°	124.8°
C2	C1	N2	127.0°	126.4°
C8	N1	C1	109.5°	109.1°
N1	C8	C7	107.7°	108.1°
N1	C8	H8	126.1°	125.9°
N1	C1	N2	107.3°	108.7°
C7	C8	H8	126.2°	126.0°
C8	C7	N2	105.5°	106.9°
C8	C7	C9	127.3°	126.5°
N2	C7	C9	127.2°	126.6°
C7	N2	C1	110.0°	107.2°
C7	N2	HD	125.0°	126.5°
C7	C9	C10	110.7°	109.5°
C7	C9	H9C1	108.8°	109.5°
C7	C9	H9C2	109.1°	109.4°
C1	N2	HD	125.0°	126.3°
C10	C9	H9C1	108.8°	109.5°
C10	C9	H9C2	109.1°	109.5°
C9	C10	C14	117.5°	109.5°
C9	C10	H101	105.0°	109.5°
C9	C10	H102	106.9°	109.5°
H9C1	C9	H9C2	110.4°	109.5°
C14	C10	H101	105.0°	109.5°
C14	C10	H102	106.9°	109.4°
C10	C14	C13	117.8°	120.0°
C10	C14	C15	122.9°	120.0°
H101	C10	H102	116.0°	109.5°
C13	C14	C15	119.2°	120.0°
C14	C13	C12	121.1°	120.0°
C14	C13	H13	119.4°	120.0°
C14	C15	C16	120.1°	120.0°
C14	C15	H15	120.0°	119.9°
C12	C13	H13	119.4°	120.0°
C13	C12	C11	118.9°	120.0°
C13	C12	H12	120.6°	120.0°
C11	C12	H12	120.6°	120.0°
C12	C11	C16	120.7°	120.0°
C12	C11	H11	119.6°	119.9°
C16	C15	H15	120.0°	120.0°
C15	C16	C11	120.0°	120.0°
C15	C16	H16	120.0°	120.0°
C11	C16	H16	120.0°	120.0°
C16	C11	H11	119.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O6	C6	C5	H6C1	120.0°	120.0°
O6	C6	C5	H6C2	119.8°	120.0°
O6	C6	H6C1	H6C2	119.8°	120.0°
O6	C6	C5	C4	77.1°	175.2°
O6	C6	C5	N1	43.0°	65.2°
O6	C6	C5	H5	164.0°	55.0°
H6	O6	C6	C5	121.2°	180.0°
H6	O6	C6	H6C1	1.2°	60.0°
H6	O6	C6	H6C2	119.0°	60.0°
C5	C6	H6C1	H6C2	119.8°	120.0°
C6	C5	C4	N1	121.8°	119.9°
C6	C5	C4	H5	117.1°	120.2°
C6	C5	N1	H5	117.2°	120.2°
C6	C5	C4	O4	53.3°	69.9°
C6	C5	C4	C3	177.7°	170.1°
C6	C5	C4	H4	64.2°	50.1°
C6	C5	N1	C8	23.6°	42.7°
C6	C5	N1	C1	154.7°	137.2°
H6C1	C6	C5	C4	42.9°	64.8°
H6C1	C6	C5	N1	163.0°	54.8°
H6C1	C6	C5	H5	76.0°	175.0°
H6C2	C6	C5	C4	163.0°	55.2°
H6C2	C6	C5	N1	76.9°	174.8°
H6C2	C6	C5	H5	44.2°	64.9°
C4	C5	N1	H5	119.1°	119.9°
C5	C4	O4	C3	122.3°	119.9°
C5	C4	O4	H4	119.7°	120.1°
C5	C4	C3	H4	119.8°	120.0°
C5	C4	O4	HA	57.8°	180.0°
C5	C4	C3	O3	174.7°	171.8°
C5	C4	C3	C2	62.4°	68.3°
C5	C4	C3	H3	57.7°	51.5°
C4	C5	N1	C8	147.3°	162.5°
C4	C5	N1	C1	30.9°	17.3°
N1	C5	C4	O4	175.0°	170.2°
N1	C5	C4	C3	60.5°	50.2°
N1	C5	C4	H4	57.6°	69.8°
C5	N1	C1	C2	0.5°	0.0°
C5	N1	C8	C1	178.4°	179.9°
C5	N1	C8	C7	179.8°	180.0°
C5	N1	C8	H8	0.2°	0.0°
C5	N1	C1	N2	179.6°	180.0°
H5	C5	C4	O4	63.8°	50.3°
H5	C5	C4	C3	60.6°	69.8°
H5	C5	C4	H4	178.8°	170.3°
H5	C5	N1	C8	93.6°	77.6°
H5	C5	N1	C1	88.1°	102.5°
O4	C4	C3	H4	117.2°	120.0°
O4	C4	C3	O3	51.7°	51.8°
O4	C4	C3	C2	174.6°	171.7°
O4	C4	C3	H3	65.3°	68.4°
C3	C4	O4	HA	64.5°	60.1°
C4	C3	O3	C2	124.0°	119.4°
C4	C3	O3	H3	115.8°	120.3°
C4	C3	C2	H3	116.1°	119.8°
C4	C3	O3	HB	156.8°	180.0°
C4	C3	C2	O2	153.5°	167.8°
C4	C3	C2	C1	30.7°	48.1°
C4	C3	C2	H2	86.4°	71.7°
H4	C4	O4	HA	177.5°	59.9°
H4	C4	C3	O3	65.6°	68.2°
H4	C4	C3	C2	57.4°	51.7°
H4	C4	C3	H3	177.4°	171.5°
O3	C3	C2	H3	117.5°	120.3°
O3	C3	C2	O2	80.1°	72.3°
O3	C3	C2	C1	157.1°	168.0°
O3	C3	C2	H2	40.0°	48.2°
C2	C3	O3	HB	32.8°	60.5°
C3	C2	O2	C1	123.5°	119.0°
C3	C2	O2	H2	119.4°	120.6°
C3	C2	C1	H2	119.2°	119.8°
C3	C2	O2	HC	167.5°	180.0°
C3	C2	C1	N1	0.3°	15.8°
C3	C2	C1	N2	179.2°	164.2°
H3	C3	O3	HB	87.4°	59.8°
H3	C3	C2	O2	37.4°	48.0°
H3	C3	C2	C1	85.5°	71.8°
H3	C3	C2	H2	157.5°	168.5°
O2	C2	C1	H2	120.0°	120.5°
O2	C2	C1	N1	121.1°	135.5°
O2	C2	C1	N2	60.0°	44.5°
C1	C2	O2	HC	69.0°	61.0°
C2	C1	N1	C8	178.1°	179.9°
C2	C1	N1	N2	179.1°	180.0°
C2	C1	N2	C7	178.7°	180.0°
C2	C1	N2	HD	1.3°	0.1°
H2	C2	O2	HC	48.1°	59.5°
H2	C2	C1	N1	118.9°	104.0°
H2	C2	C1	N2	60.0°	76.0°
N1	C8	C7	H8	180.0°	179.9°
N1	C8	C7	N2	1.1°	0.1°
N1	C8	C7	C9	179.5°	179.9°
C8	N1	C1	N2	1.1°	0.1°
C1	N1	C8	C7	1.3°	0.1°
C1	N1	C8	H8	178.7°	180.0°
N1	C1	N2	C7	0.4°	0.1°
N1	C1	N2	HD	179.6°	179.9°
C8	C7	N2	C9	178.4°	180.0°
C8	C7	N2	C1	0.4°	0.0°
C8	C7	N2	HD	179.6°	179.9°
C8	C7	C9	C10	114.3°	85.0°
C8	C7	C9	H9C1	5.2°	35.0°
C8	C7	C9	H9C2	125.7°	155.0°
H8	C8	C7	N2	178.9°	180.0°
H8	C8	C7	C9	0.5°	0.0°
C7	N2	C1	HD	180.0°	179.9°
N2	C7	C9	C10	63.8°	95.0°
N2	C7	C9	H9C1	176.7°	145.0°
N2	C7	C9	H9C2	56.2°	25.0°
C9	C7	N2	C1	178.9°	180.0°
C9	C7	N2	HD	1.1°	0.1°
C7	C9	C10	H9C1	119.5°	120.0°
C7	C9	C10	H9C2	120.0°	120.0°
C7	C9	H9C1	H9C2	119.7°	120.0°
C7	C9	C10	C14	167.3°	180.0°
C7	C9	C10	H101	51.1°	60.0°
C7	C9	C10	H102	72.7°	60.0°
C10	C9	H9C1	H9C2	119.7°	120.0°
C9	C10	C14	H101	116.3°	120.0°
C9	C10	C14	H102	120.0°	120.0°
C9	C10	H101	H102	117.7°	120.0°
C9	C10	C14	C13	170.6°	90.0°
C9	C10	C14	C15	9.5°	90.3°
H9C1	C9	C10	C14	73.2°	60.0°
H9C1	C9	C10	H101	170.6°	NaN°
H9C1	C9	C10	H102	46.8°	60.0°
H9C2	C9	C10	C14	47.3°	60.0°
H9C2	C9	C10	H101	68.9°	60.0°
H9C2	C9	C10	H102	167.3°	NaN°
C14	C10	H101	H102	117.7°	120.0°
C10	C14	C13	C15	179.9°	179.7°
C10	C14	C13	C12	179.9°	180.0°
C10	C14	C13	H13	0.2°	0.1°
C10	C14	C15	C16	180.0°	179.8°
C10	C14	C15	H15	0.0°	0.2°
H101	C10	C14	C13	73.1°	30.0°
H101	C10	C14	C15	106.8°	149.7°
H102	C10	C14	C13	50.6°	150.0°
H102	C10	C14	C15	129.4°	29.7°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	C11	0.2°	0.1°
C14	C13	C12	H12	179.8°	180.0°
C13	C14	C15	C16	0.1°	0.5°
C13	C14	C15	H15	179.9°	179.9°
C15	C14	C13	C12	0.2°	0.3°
C15	C14	C13	H13	179.8°	179.8°
C14	C15	C16	H15	180.0°	179.6°
C14	C15	C16	C11	0.1°	0.4°
C14	C15	C16	H16	179.9°	179.7°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C16	0.0°	0.0°
C13	C12	C11	H11	180.0°	179.9°
H13	C13	C12	C11	179.8°	180.0°
H13	C13	C12	H12	0.2°	0.1°
C12	C11	C16	C15	0.1°	0.2°
C12	C11	C16	H11	180.0°	179.9°
C12	C11	C16	H16	179.9°	179.9°
H12	C12	C11	C16	180.0°	180.0°
H12	C12	C11	H11	0.0°	0.1°
C15	C16	C11	H16	180.0°	179.9°
C15	C16	C11	H11	179.9°	179.9°
H15	C15	C16	C11	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.1°
H16	C16	C11	H11	0.1°	0.0°

Definition date:	2006-02-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2CER