2P8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	sing	1.43Å	1.41Å
C1	C3	sing	1.53Å	1.53Å
C1	C5	sing	1.53Å	1.55Å
C3	O4	sing	1.43Å	1.41Å
C5	C6	sing	1.54Å	1.54Å
C5	N9	sing	1.47Å	1.47Å
C6	C7	sing	1.55Å	1.52Å
C7	C8	sing	1.55Å	1.53Å
C8	N9	sing	1.47Å	1.47Å
N9	C10	sing	1.35Å	1.33Å
C10	O11	doub	1.21Å	1.23Å
C10	C12	sing	1.51Å	1.49Å
C12	C13	sing	1.54Å	1.53Å
C12	N16	sing	1.47Å	1.45Å
C13	C14	sing	1.55Å	1.52Å
C14	C15	sing	1.55Å	1.52Å
C15	N16	sing	1.47Å	1.46Å
N16	C17	sing	1.35Å	1.34Å
C17	O18	doub	1.22Å	1.23Å
C17	N19	sing	1.35Å	1.33Å
N19	C20	sing	1.47Å	1.47Å
C20	C21	sing	1.51Å	1.52Å
C21	C22	doub	1.38Å	1.38Å	Aromatic
C21	C26	sing	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.38Å	1.40Å	Aromatic
C23	C24	doub	1.38Å	1.40Å	Aromatic
C24	C25	sing	1.38Å	1.40Å	Aromatic
C25	C26	doub	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
N19	HN19	sing	0.97Å	1.00Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C3	98.6°	109.5°
O2	C1	C5	109.4°	109.5°
O2	C1	H1	112.4°	109.5°
C1	O2	HO2	109.5°	114.0°
C3	C1	C5	115.3°	109.5°
C1	C3	O4	110.6°	109.5°
C3	C1	H1	110.5°	109.5°
C1	C3	H3	109.2°	109.5°
C1	C3	H3A	109.2°	109.5°
C1	C5	C6	110.5°	109.8°
C1	C5	N9	110.6°	109.9°
C5	C1	H1	110.2°	109.4°
C1	C5	H5	110.8°	109.9°
O4	C3	H3	109.2°	109.4°
O4	C3	H3A	109.2°	109.5°
C3	O4	HO4	109.5°	114.0°
C6	C5	N9	101.5°	107.3°
C5	C6	C7	108.1°	102.9°
C6	C5	H5	111.0°	109.9°
C5	C6	H6	109.8°	110.8°
C5	C6	H6A	109.8°	110.7°
C5	N9	C8	113.6°	108.7°
C5	N9	C10	120.0°	125.7°
N9	C5	H5	112.1°	110.1°
C6	C7	C8	106.2°	101.6°
C7	C6	H6	109.8°	110.7°
C7	C6	H6A	109.8°	110.7°
C6	C7	H7	110.3°	111.0°
C6	C7	H7A	110.3°	111.0°
C7	C8	N9	104.7°	104.8°
C8	C7	H7	110.3°	111.0°
C8	C7	H7A	110.3°	111.0°
C7	C8	H8	110.6°	110.4°
C7	C8	H8A	110.6°	110.4°
C8	N9	C10	126.3°	125.6°
N9	C8	H8	110.7°	110.3°
N9	C8	H8A	110.6°	110.4°
N9	C10	O11	122.7°	119.9°
N9	C10	C12	115.5°	120.0°
O11	C10	C12	121.8°	120.0°
C10	C12	C13	108.8°	109.9°
C10	C12	N16	111.1°	109.9°
C10	C12	H12	110.4°	110.0°
C13	C12	N16	105.5°	107.3°
C12	C13	C14	101.6°	103.0°
C13	C12	H12	109.9°	109.9°
C12	C13	H13	111.4°	110.8°
C12	C13	H13A	111.4°	110.7°
C12	N16	C15	111.7°	108.7°
C12	N16	C17	123.0°	125.6°
N16	C12	H12	111.0°	109.9°
C13	C14	C15	106.4°	101.5°
C14	C13	H13	111.4°	110.7°
C14	C13	H13A	111.4°	110.7°
C13	C14	H14	110.2°	111.0°
C13	C14	H14A	110.3°	111.0°
C14	C15	N16	103.4°	104.7°
C15	C14	H14	110.2°	111.2°
C15	C14	H14A	110.2°	110.9°
C14	C15	H15	110.9°	110.4°
C14	C15	H15A	110.9°	110.3°
C15	N16	C17	125.3°	125.7°
N16	C15	H15	111.0°	110.7°
N16	C15	H15A	111.0°	110.2°
N16	C17	O18	123.1°	120.1°
N16	C17	N19	117.8°	120.0°
O18	C17	N19	119.1°	119.9°
C17	N19	C20	124.4°	120.0°
C17	N19	HN19	117.8°	120.0°
N19	C20	C21	104.5°	109.4°
C20	N19	HN19	117.8°	120.0°
N19	C20	H20	110.7°	109.5°
N19	C20	H20A	110.7°	109.5°
C20	C21	C22	120.3°	120.0°
C20	C21	C26	120.2°	120.0°
C21	C20	H20	110.7°	109.5°
C21	C20	H20A	110.7°	109.4°
C22	C21	C26	119.4°	120.0°
C21	C22	C23	120.1°	120.0°
C21	C22	H22	120.0°	120.0°
C21	C26	C25	121.2°	120.0°
C21	C26	H26	119.4°	120.0°
C22	C23	C24	120.5°	120.0°
C23	C22	H22	120.0°	120.0°
C22	C23	H23	119.8°	120.0°
C23	C24	C25	118.8°	120.0°
C24	C23	H23	119.7°	120.0°
C23	C24	H24	120.6°	120.0°
C24	C25	C26	120.1°	120.0°
C25	C24	H24	120.6°	120.0°
C24	C25	H25	119.9°	120.0°
C26	C25	H25	120.0°	120.0°
C25	C26	H26	119.4°	120.0°
H3	C3	H3A	109.5°	109.5°
H6	C6	H6A	109.4°	110.8°
H7	C7	H7A	109.5°	111.0°
H8	C8	H8A	109.5°	110.4°
H13	C13	H13A	109.5°	110.7°
H14	C14	H14A	109.5°	110.9°
H15	C15	H15A	109.5°	110.4°
H20	C20	H20A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C3	C5	116.3°	120.0°
O2	C1	C3	H1	117.9°	120.0°
O2	C1	C5	H1	124.0°	120.0°
O2	C1	C3	O4	179.1°	65.4°
O2	C1	C5	C6	54.1°	56.9°
O2	C1	C5	N9	57.5°	174.7°
O2	C1	C3	H3	60.7°	54.6°
O2	C1	C3	H3A	59.0°	174.6°
O2	C1	C5	H5	177.6°	64.1°
C3	C1	C5	H1	126.0°	120.0°
C1	C3	O4	H3	120.2°	120.0°
C1	C3	O4	H3A	120.2°	120.0°
C3	C1	C5	C6	164.1°	63.1°
C3	C1	C5	N9	52.5°	54.7°
C3	C1	O2	HO2	180.0°	60.0°
C1	C3	H3	H3A	119.5°	120.0°
C1	C3	O4	HO4	78.2°	180.0°
C3	C1	C5	H5	72.4°	175.9°
C5	C1	C3	O4	62.8°	174.6°
C1	C5	C6	N9	117.4°	119.4°
C1	C5	C6	H5	123.4°	121.0°
C1	C5	N9	H5	124.2°	121.1°
C1	C5	C6	C7	94.2°	141.6°
C1	C5	N9	C8	93.5°	118.3°
C1	C5	N9	C10	90.3°	61.7°
C5	C1	O2	HO2	59.2°	60.0°
C5	C1	C3	H3	177.0°	65.5°
C5	C1	C3	H3A	57.4°	54.6°
C1	C5	C6	H6	25.6°	23.3°
C1	C5	C6	H6A	146.0°	100.1°
O4	C3	C1	H1	63.0°	54.6°
O4	C3	H3	H3A	119.5°	120.0°
C6	C5	N9	H5	118.5°	119.5°
C5	C6	C7	H6	119.8°	118.4°
C5	C6	C7	H6A	119.8°	118.3°
C5	C6	C7	C8	15.4°	35.5°
C6	C5	N9	C8	23.8°	1.0°
C6	C5	N9	C10	152.3°	178.9°
C6	C5	C1	H1	69.9°	176.9°
C5	C6	H6	H6A	120.6°	123.3°
C5	C6	C7	H7	104.1°	153.6°
C5	C6	C7	H7A	134.9°	82.5°
N9	C5	C6	C7	23.2°	22.2°
C5	N9	C8	C7	15.0°	24.1°
C5	N9	C8	C10	175.9°	179.9°
C5	N9	C10	O11	2.0°	5.2°
C5	N9	C10	C12	179.3°	174.7°
N9	C5	C1	H1	178.5°	65.3°
N9	C5	C6	H6	143.0°	96.1°
N9	C5	C6	H6A	96.6°	140.6°
C5	N9	C8	H8	104.2°	94.7°
C5	N9	C8	H8A	134.2°	143.0°
C6	C7	C8	H7	119.5°	118.0°
C6	C7	C8	H7A	119.5°	118.1°
C6	C7	C8	N9	1.0°	37.0°
C7	C6	C5	H5	142.4°	97.4°
C7	C6	H6	H6A	120.6°	123.2°
C6	C7	H7	H7A	121.5°	123.9°
C6	C7	C8	H8	120.2°	81.8°
C6	C7	C8	H8A	118.3°	155.9°
C7	C8	N9	H8	119.2°	118.8°
C7	C8	N9	H8A	119.2°	118.9°
C7	C8	N9	C10	160.9°	155.8°
C8	C7	C6	H6	135.2°	82.9°
C8	C7	C6	H6A	104.5°	153.9°
C8	C7	H7	H7A	121.5°	123.9°
C7	C8	H8	H8A	122.2°	122.3°
C8	N9	C10	O11	177.7°	174.7°
C8	N9	C10	C12	3.6°	5.3°
C8	N9	C5	H5	142.3°	120.6°
N9	C8	C7	H7	118.5°	155.1°
N9	C8	C7	H7A	120.4°	81.0°
N9	C8	H8	H8A	122.2°	122.3°
N9	C10	O11	C12	178.6°	179.9°
N9	C10	C12	C13	74.9°	80.0°
N9	C10	C12	N16	169.3°	162.2°
C10	N9	C5	H5	33.9°	59.4°
C10	N9	C8	H8	79.9°	85.3°
C10	N9	C8	H8A	41.7°	37.0°
N9	C10	C12	H12	45.7°	41.1°
O11	C10	C12	C13	103.8°	100.0°
O11	C10	C12	N16	12.0°	17.8°
O11	C10	C12	H12	135.6°	138.9°
C10	C12	C13	N16	119.3°	119.4°
C10	C12	C13	H12	121.0°	121.2°
C10	C12	N16	H12	123.3°	121.1°
C10	C12	C13	C14	90.6°	97.2°
C10	C12	N16	C15	104.2°	120.7°
C10	C12	N16	C17	74.6°	59.5°
C10	C12	C13	H13	28.1°	21.2°
C10	C12	C13	H13A	150.7°	144.4°
C13	C12	N16	H12	119.0°	119.4°
C12	C13	C14	H13	118.7°	118.4°
C12	C13	C14	H13A	118.7°	118.4°
C12	C13	C14	C15	33.8°	35.7°
C13	C12	N16	C15	13.6°	1.3°
C13	C12	N16	C17	167.7°	179.0°
C12	C13	H13	H13A	123.6°	123.2°
C12	C13	C14	H14	85.7°	82.6°
C12	C13	C14	H14A	153.3°	153.5°
N16	C12	C13	C14	28.7°	22.2°
C12	N16	C15	C14	7.6°	24.5°
C12	N16	C15	C17	178.7°	179.7°
C12	N16	C17	O18	0.7°	0.0°
C12	N16	C17	N19	179.7°	179.8°
N16	C12	C13	H13	147.4°	140.6°
N16	C12	C13	H13A	90.1°	96.2°
C12	N16	C15	H15	126.6°	94.5°
C12	N16	C15	H15A	111.4°	143.1°
C13	C14	C15	H14	119.5°	118.1°
C13	C14	C15	H14A	119.5°	118.0°
C13	C14	C15	N16	26.2°	37.3°
C14	C13	C12	H12	148.4°	141.6°
C14	C13	H13	H13A	123.7°	123.2°
C13	C14	H14	H14A	121.5°	124.0°
C13	C14	C15	H15	145.3°	81.8°
C13	C14	C15	H15A	92.8°	155.8°
C14	C15	N16	H15	119.0°	119.0°
C14	C15	N16	H15A	119.0°	118.6°
C14	C15	N16	C17	171.1°	155.8°
C15	C14	C13	H13	152.5°	154.1°
C15	C14	C13	H13A	84.9°	82.7°
C15	C14	H14	H14A	121.4°	123.9°
C14	C15	H15	H15A	122.8°	122.3°
C15	N16	C17	O18	177.9°	179.7°
C15	N16	C17	N19	1.1°	0.5°
C15	N16	C12	H12	132.6°	118.1°
N16	C15	C14	H14	93.3°	80.8°
N16	C15	C14	H14A	145.7°	155.3°
N16	C15	H15	H15A	122.8°	122.3°
N16	C17	O18	N19	178.9°	179.8°
N16	C17	N19	C20	179.5°	179.7°
C17	N16	C12	H12	48.7°	61.6°
C17	N16	C15	H15	52.1°	85.3°
C17	N16	C15	H15A	69.8°	37.2°
N16	C17	N19	HN19	0.5°	0.2°
O18	C17	N19	C20	0.5°	0.1°
O18	C17	N19	HN19	179.5°	180.0°
C17	N19	C20	HN19	180.0°	179.9°
C17	N19	C20	C21	108.7°	179.9°
C17	N19	C20	H20	10.5°	60.1°
C17	N19	C20	H20A	132.1°	60.0°
N19	C20	C21	H20	119.2°	120.0°
N19	C20	C21	H20A	119.2°	120.0°
N19	C20	C21	C22	109.8°	90.0°
N19	C20	C21	C26	69.0°	90.3°
N19	C20	H20	H20A	122.4°	120.1°
C20	C21	C22	C26	178.8°	179.7°
C20	C21	C22	C23	179.4°	180.0°
C20	C21	C26	C25	178.2°	179.8°
C21	C20	N19	HN19	71.3°	0.0°
C21	C20	H20	H20A	122.3°	120.0°
C20	C21	C22	H22	0.6°	0.0°
C20	C21	C26	H26	1.8°	0.1°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	1.1°	0.0°
C22	C21	C26	C25	0.6°	0.5°
C22	C21	C20	H20	131.0°	30.0°
C22	C21	C20	H20A	9.4°	150.0°
C21	C22	C23	H23	178.9°	180.0°
C22	C21	C26	H26	179.4°	179.8°
C26	C21	C22	C23	0.6°	0.3°
C21	C26	C25	C24	1.3°	0.5°
C21	C26	C25	H26	180.0°	179.7°
C26	C21	C20	H20	50.2°	149.7°
C26	C21	C20	H20A	171.8°	29.7°
C26	C21	C22	H22	179.4°	179.7°
C21	C26	C25	H25	178.7°	179.7°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	C25	0.4°	0.0°
C22	C23	C24	H24	179.6°	179.9°
C23	C24	C25	H24	180.0°	180.0°
C23	C24	C25	C26	0.8°	0.2°
C24	C23	C22	H22	178.9°	179.9°
C23	C24	C25	H25	179.2°	180.0°
C24	C25	C26	H25	180.0°	179.8°
C25	C24	C23	H23	179.6°	180.0°
C24	C25	C26	H26	178.7°	179.8°
C26	C25	C24	H24	179.2°	179.8°
H1	C1	O2	HO2	63.6°	180.0°
H1	C1	C3	H3	57.2°	174.6°
H1	C1	C3	H3A	176.8°	65.4°
H1	C1	C5	H5	53.6°	55.9°
H3	C3	O4	HO4	161.7°	60.0°
H3A	C3	O4	HO4	42.0°	60.0°
H5	C5	C6	H6	97.8°	144.2°
H5	C5	C6	H6A	22.6°	20.9°
H6	C6	C7	H7	15.7°	35.1°
H6	C6	C7	H7A	105.3°	159.0°
H6A	C6	C7	H7	136.0°	88.1°
H6A	C6	C7	H7A	15.0°	35.8°
H7	C7	C8	H8	0.7°	36.3°
H7	C7	C8	H8A	122.2°	86.1°
H7A	C7	C8	H8	120.3°	160.2°
H7A	C7	C8	H8A	1.2°	37.8°
H12	C12	C13	H13	92.9°	100.0°
H12	C12	C13	H13A	29.7°	23.3°
H13	C13	C14	H14	33.0°	35.9°
H13	C13	C14	H14A	88.0°	88.0°
H13A	C13	C14	H14	155.6°	159.1°
H13A	C13	C14	H14A	34.6°	35.1°
H14	C14	C15	H15	25.7°	160.1°
H14	C14	C15	H15A	147.7°	37.7°
H14A	C14	C15	H15	95.2°	36.1°
H14A	C14	C15	H15A	26.7°	86.2°
HN19	N19	C20	H20	169.6°	120.0°
HN19	N19	C20	H20A	47.9°	119.9°
H22	C22	C23	H23	1.1°	0.1°
H23	C23	C24	H24	0.5°	0.0°
H24	C24	C25	H25	0.7°	0.0°
H25	C25	C26	H26	1.3°	0.0°

Definition date:	2012-03-15
Last modified:	2012-05-11
Release status:	REL
Processing site:	EBI
Sub-components:	PMQ PRO TPK