1JU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	O21	sing	1.44Å	1.44Å
C20	O18	sing	1.44Å	1.43Å
O21	C22	sing	1.36Å	1.38Å
O18	C19	sing	1.36Å	1.38Å
C22	C19	doub	1.39Å	1.37Å	Aromatic
C22	C17	sing	1.39Å	1.38Å	Aromatic
C19	C23	sing	1.39Å	1.38Å	Aromatic
C17	C2	doub	1.38Å	1.39Å	Aromatic
C23	C16	doub	1.38Å	1.38Å	Aromatic
C2	C16	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.50Å
C1	N12	sing	1.47Å	1.46Å
C7	C8	sing	1.50Å	1.51Å
C7	C6	sing	1.53Å	1.51Å
C9	C8	doub	1.39Å	1.39Å	Aromatic
C9	C11	sing	1.39Å	1.38Å	Aromatic
N12	C11	sing	1.38Å	1.38Å	Aromatic
N12	C13	sing	1.36Å	1.36Å	Aromatic
C8	C4	sing	1.38Å	1.41Å	Aromatic
C11	C14	doub	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.53Å	1.52Å
C13	N15	doub	1.30Å	1.31Å	Aromatic
C5	C3	sing	1.53Å	1.51Å
C14	N15	sing	1.36Å	1.39Å	Aromatic
C14	C10	sing	1.39Å	1.40Å	Aromatic
C4	C10	doub	1.37Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C17	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.09Å	1.10Å
C23	H17	sing	1.08Å	1.08Å
C20	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C20	O18	108.8°	103.7°
C20	O21	C22	105.3°	105.4°
O21	C20	H16	109.7°	110.5°
O21	C20	H18	109.7°	110.6°
C20	O18	C19	105.2°	105.4°
O18	C20	H16	109.7°	110.5°
O18	C20	H18	109.7°	110.7°
O21	C22	C19	110.2°	108.7°
O21	C22	C17	128.5°	131.5°
O18	C19	C22	110.4°	108.6°
O18	C19	C23	128.4°	131.6°
C19	C22	C17	121.3°	119.8°
C22	C19	C23	121.2°	119.8°
C22	C17	C2	118.5°	120.0°
C22	C17	H15	120.7°	120.0°
C19	C23	C16	117.9°	120.1°
C19	C23	H17	121.1°	119.9°
C17	C2	C16	119.5°	120.1°
C17	C2	C1	120.6°	119.9°
C2	C17	H15	120.8°	120.0°
C23	C16	C2	121.6°	120.1°
C23	C16	H14	119.2°	119.9°
C16	C23	H17	121.0°	120.0°
C16	C2	C1	119.9°	119.9°
C2	C16	H14	119.2°	119.9°
C2	C1	N12	110.9°	109.4°
C2	C1	H1	109.1°	109.5°
C2	C1	H2	109.1°	109.5°
C1	N12	C11	126.1°	126.3°
C1	N12	C13	127.6°	126.3°
N12	C1	H1	109.1°	109.5°
N12	C1	H2	109.1°	109.4°
C8	C7	C6	114.6°	110.6°
C7	C8	C9	119.0°	117.4°
C7	C8	C4	121.5°	122.5°
C8	C7	H9	108.2°	109.3°
C8	C7	H10	108.2°	109.3°
C7	C6	C5	111.7°	108.3°
C7	C6	H7	108.9°	109.7°
C7	C6	H8	108.9°	109.7°
C6	C7	H9	108.2°	109.2°
C6	C7	H10	108.2°	109.2°
C8	C9	C11	119.7°	120.4°
C9	C8	C4	119.5°	120.0°
C8	C9	H11	120.1°	119.9°
C9	C11	N12	132.9°	134.4°
C9	C11	C14	121.6°	119.6°
C11	C9	H11	120.1°	119.8°
C11	N12	C13	106.2°	107.3°
N12	C11	C14	105.3°	106.0°
N12	C13	N15	114.1°	110.1°
N12	C13	H13	123.0°	125.0°
C8	C4	C10	119.9°	120.3°
C8	C4	C3	120.7°	122.4°
C11	C14	N15	110.2°	107.0°
C11	C14	C10	119.3°	119.2°
C6	C5	C3	109.6°	108.4°
C6	C5	H5	109.4°	109.7°
C6	C5	H6	109.4°	109.7°
C5	C6	H7	108.9°	109.7°
C5	C6	H8	108.9°	109.7°
C13	N15	C14	104.2°	109.6°
N15	C13	H13	122.9°	125.0°
C5	C3	C4	110.7°	110.6°
C5	C3	H3	109.1°	109.3°
C5	C3	H4	109.1°	109.3°
C3	C5	H5	109.4°	109.6°
C3	C5	H6	109.4°	109.7°
N15	C14	C10	130.5°	133.8°
C14	C10	C4	119.9°	120.5°
C14	C10	H12	120.1°	119.7°
C10	C4	C3	119.4°	117.3°
C4	C10	H12	120.1°	119.7°
C4	C3	H3	109.2°	109.3°
C4	C3	H4	109.2°	109.3°
H1	C1	H2	109.5°	109.5°
H3	C3	H4	109.5°	109.2°
H5	C5	H6	109.5°	109.7°
H7	C6	H8	109.5°	109.6°
H9	C7	H10	109.4°	109.2°
H16	C20	H18	109.4°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C20	O18	H16	119.9°	118.5°
O21	C20	O18	H18	119.9°	118.6°
O21	C20	O18	C19	0.2°	27.3°
C20	O21	C22	C19	2.1°	17.3°
C20	O21	C22	C17	179.7°	162.8°
O21	C20	H16	H18	120.3°	122.8°
O18	C20	O21	C22	1.2°	27.2°
C20	O18	C19	C22	1.5°	17.5°
C20	O18	C19	C23	177.4°	163.0°
O18	C20	H16	H18	120.3°	123.0°
O21	C22	C19	O18	2.4°	0.1°
O21	C22	C19	C17	177.7°	179.9°
O21	C22	C19	C23	176.6°	179.7°
O21	C22	C17	C2	176.0°	180.0°
O21	C22	C17	H15	4.0°	0.1°
C22	O21	C20	H16	118.7°	145.7°
C22	O21	C20	H18	121.1°	91.5°
O18	C19	C22	C23	179.0°	179.6°
O18	C19	C22	C17	179.9°	179.8°
O18	C19	C23	C16	178.6°	180.0°
C19	O18	C20	H16	120.1°	145.8°
O18	C19	C23	H17	1.4°	0.6°
C19	O18	C20	H18	119.7°	91.3°
C19	C22	C17	C2	1.3°	0.0°
C22	C19	C23	C16	0.2°	0.5°
C19	C22	C17	H15	178.7°	180.0°
C22	C19	C23	H17	179.8°	180.0°
C17	C22	C19	C23	1.1°	0.2°
C22	C17	C2	H15	180.0°	179.9°
C22	C17	C2	C16	0.2°	0.0°
C22	C17	C2	C1	179.5°	179.7°
C19	C23	C16	H17	180.0°	179.4°
C19	C23	C16	C2	1.3°	0.6°
C19	C23	C16	H14	178.7°	179.5°
C17	C2	C16	C23	1.1°	0.3°
C17	C2	C16	C1	179.2°	179.6°
C17	C2	C1	N12	84.4°	90.3°
C17	C2	C1	H1	35.8°	29.7°
C17	C2	C1	H2	155.4°	149.8°
C17	C2	C16	H14	178.9°	179.8°
C23	C16	C2	H14	180.0°	179.9°
C23	C16	C2	C1	178.2°	180.0°
C16	C2	C1	N12	96.3°	90.0°
C16	C2	C1	H1	143.4°	150.0°
C16	C2	C1	H2	23.9°	29.9°
C16	C2	C17	H15	179.8°	179.9°
C2	C16	C23	H17	178.7°	180.0°
C2	C1	N12	H1	120.2°	120.0°
C2	C1	N12	H2	120.2°	120.0°
C2	C1	N12	C11	100.0°	85.0°
C2	C1	N12	C13	77.0°	95.0°
C2	C1	H1	H2	119.3°	120.1°
C1	C2	C16	H14	1.8°	0.1°
C1	C2	C17	H15	0.5°	0.3°
C1	N12	C11	C9	2.5°	0.1°
C1	N12	C11	C13	177.5°	179.9°
C1	N12	C11	C14	178.2°	179.9°
C1	N12	C13	N15	177.7°	179.9°
N12	C1	H1	H2	119.3°	119.9°
C1	N12	C13	H13	2.3°	0.1°
C8	C7	C6	H9	120.8°	120.3°
C8	C7	C6	H10	120.8°	120.3°
C7	C8	C9	C4	180.0°	179.8°
C7	C8	C9	C11	178.0°	179.7°
C8	C7	C6	C5	34.3°	51.2°
C7	C8	C4	C10	177.5°	179.6°
C7	C8	C4	C3	4.5°	0.6°
C8	C7	C6	H7	86.0°	68.5°
C8	C7	C6	H8	154.7°	171.0°
C8	C7	H9	H10	117.7°	119.5°
C7	C8	C9	H11	2.0°	0.4°
C6	C7	C8	C9	178.9°	162.5°
C6	C7	C8	C4	1.1°	17.7°
C7	C6	C5	H7	120.3°	119.7°
C7	C6	C5	H8	120.3°	119.8°
C7	C6	C5	C3	63.0°	70.1°
C7	C6	C5	H5	177.0°	170.2°
C7	C6	C5	H6	57.0°	49.6°
C7	C6	H7	H8	119.0°	120.5°
C6	C7	H9	H10	117.6°	119.4°
C8	C9	C11	H11	180.0°	179.9°
C8	C9	C11	N12	175.5°	180.0°
C8	C9	C11	C14	0.4°	0.0°
C9	C8	C4	C10	2.5°	0.1°
C9	C8	C4	C3	175.5°	179.6°
C9	C8	C7	H9	58.1°	42.2°
C9	C8	C7	H10	60.3°	77.2°
C9	C11	N12	C14	175.7°	180.0°
C9	C11	N12	C13	175.0°	179.9°
C11	C9	C8	C4	2.0°	0.1°
C9	C11	C14	N15	175.3°	179.9°
C9	C11	C14	C10	2.3°	0.1°
C11	N12	C13	N15	0.2°	0.0°
N12	C11	C14	N15	0.9°	0.1°
N12	C11	C14	C10	178.6°	179.9°
C11	N12	C1	H1	20.2°	35.0°
C11	N12	C1	H2	139.8°	155.0°
N12	C11	C9	H11	4.5°	0.1°
C11	N12	C13	H13	179.8°	180.0°
C13	N12	C11	C14	0.7°	0.0°
N12	C13	N15	H13	180.0°	180.0°
N12	C13	N15	C14	0.3°	0.0°
C13	N12	C1	H1	162.8°	144.9°
C13	N12	C1	H2	43.2°	24.9°
C8	C4	C3	C5	23.5°	17.7°
C8	C4	C10	C14	0.6°	0.1°
C8	C4	C10	C3	178.1°	179.8°
C8	C4	C3	H3	96.7°	102.6°
C8	C4	C3	H4	143.7°	138.0°
C4	C8	C7	H9	121.8°	138.0°
C4	C8	C7	H10	119.7°	102.6°
C4	C8	C9	H11	178.0°	179.8°
C8	C4	C10	H12	179.4°	179.9°
C11	C14	N15	C13	0.8°	0.1°
C11	C14	N15	C10	177.3°	180.0°
C11	C14	C10	C4	1.8°	0.0°
C14	C11	C9	H11	179.6°	179.9°
C11	C14	C10	H12	178.2°	180.0°
C6	C5	C3	H5	120.0°	119.7°
C6	C5	C3	H6	120.0°	119.8°
C6	C5	C3	C4	56.2°	51.2°
C6	C5	C3	H3	64.0°	69.1°
C6	C5	C3	H4	176.4°	171.5°
C6	C5	H5	H6	119.9°	120.6°
C5	C6	H7	H8	119.0°	120.5°
C5	C6	C7	H9	155.1°	171.6°
C5	C6	C7	H10	86.4°	69.1°
C13	N15	C14	C10	178.1°	179.9°
C5	C3	C4	C10	154.6°	162.5°
C5	C3	C4	H3	120.2°	120.3°
C5	C3	C4	H4	120.2°	120.3°
C5	C3	H3	H4	119.4°	119.4°
C3	C5	H5	H6	119.9°	120.5°
C3	C5	C6	H7	57.3°	49.6°
C3	C5	C6	H8	176.6°	170.1°
N15	C14	C10	C4	175.3°	180.0°
N15	C14	C10	H12	4.7°	0.0°
C14	N15	C13	H13	179.6°	180.0°
C14	C10	C4	H12	180.0°	180.0°
C14	C10	C4	C3	177.5°	179.7°
C10	C4	C3	H3	85.3°	77.2°
C10	C4	C3	H4	34.4°	42.2°
C4	C3	H3	H4	119.4°	119.5°
C4	C3	C5	H5	176.3°	170.9°
C4	C3	C5	H6	63.8°	68.6°
C3	C4	C10	H12	2.5°	0.3°
H3	C3	C5	H5	56.1°	50.6°
H3	C3	C5	H6	176.0°	171.1°
H4	C3	C5	H5	63.5°	68.8°
H4	C3	C5	H6	56.4°	51.7°
H5	C5	C6	H7	62.7°	70.1°
H5	C5	C6	H8	56.6°	50.4°
H6	C5	C6	H7	177.3°	169.4°
H6	C5	C6	H8	63.3°	70.1°
H7	C6	C7	H9	34.8°	51.8°
H7	C6	C7	H10	153.2°	171.2°
H8	C6	C7	H9	84.5°	68.7°
H8	C6	C7	H10	33.9°	50.7°
H14	C16	C23	H17	1.3°	0.1°

Release date:	2014-07-23
Definition date:	2013-02-21
Last modified:	2014-07-18
Release status:	REL
Processing site:	RCSB
Derived from:	4J4T