1JT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C13	sing	1.51Å	1.51Å
O21	C22	sing	1.43Å	1.43Å
O21	C14	sing	1.36Å	1.37Å
C13	C14	doub	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C11	C16	sing	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.51Å	1.51Å
C10	N9	sing	1.47Å	1.47Å
C17	C18	sing	1.53Å	1.51Å
C17	C2	sing	1.51Å	1.51Å
C4	C2	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C18	C19	sing	1.53Å	1.52Å
C2	C1	sing	1.38Å	1.41Å	Aromatic
N9	C5	sing	1.38Å	1.39Å	Aromatic
N9	C8	sing	1.36Å	1.36Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.53Å	1.54Å
C8	N7	doub	1.30Å	1.31Å	Aromatic
C1	C20	sing	1.51Å	1.51Å
C1	C3	doub	1.37Å	1.40Å	Aromatic
C6	C3	sing	1.39Å	1.39Å	Aromatic
C6	N7	sing	1.36Å	1.39Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.09Å	1.10Å
C17	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C20	H15	sing	1.09Å	1.10Å
C20	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å
C22	H18	sing	1.09Å	1.10Å
C22	H19	sing	1.09Å	1.10Å
C23	H20	sing	1.09Å	1.10Å
C23	H21	sing	1.09Å	1.10Å
C23	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C13	C14	121.4°	120.0°
C23	C13	C12	120.8°	120.0°
C13	C23	H20	109.5°	109.4°
C13	C23	H21	109.5°	109.5°
C13	C23	H22	109.5°	109.5°
C22	O21	C14	117.4°	117.0°
O21	C22	H17	109.5°	109.5°
O21	C22	H18	109.5°	109.5°
O21	C22	H19	109.5°	109.4°
O21	C14	C13	115.3°	120.0°
O21	C14	C15	123.5°	120.1°
C14	C13	C12	117.7°	120.0°
C13	C14	C15	121.1°	119.9°
C13	C12	C11	122.3°	120.0°
C13	C12	H6	118.9°	120.0°
C14	C15	C16	119.4°	120.0°
C14	C15	H7	120.3°	120.0°
C12	C11	C16	118.2°	120.1°
C12	C11	C10	121.2°	120.0°
C11	C12	H6	118.8°	119.9°
C15	C16	C11	121.2°	120.1°
C16	C15	H7	120.3°	120.0°
C15	C16	H8	119.4°	120.0°
C16	C11	C10	120.6°	119.9°
C11	C16	H8	119.4°	120.0°
C11	C10	N9	113.0°	109.5°
C11	C10	H4	108.6°	109.5°
C11	C10	H5	108.6°	109.4°
C10	N9	C5	126.1°	126.4°
C10	N9	C8	127.6°	126.3°
N9	C10	H4	108.6°	109.5°
N9	C10	H5	108.6°	109.5°
C18	C17	C2	113.4°	110.6°
C17	C18	C19	112.2°	108.4°
C18	C17	H9	108.5°	109.2°
C18	C17	H10	108.5°	109.2°
C17	C18	H11	108.8°	109.7°
C17	C18	H12	108.8°	109.7°
C17	C2	C4	119.1°	117.4°
C17	C2	C1	121.2°	122.5°
C2	C17	H9	108.5°	109.3°
C2	C17	H10	108.5°	109.2°
C2	C4	C5	119.6°	120.3°
C4	C2	C1	119.6°	120.1°
C2	C4	H2	120.2°	119.9°
C4	C5	N9	133.1°	134.4°
C4	C5	C6	121.5°	119.6°
C5	C4	H2	120.2°	119.8°
C18	C19	C20	112.5°	108.4°
C19	C18	H11	108.8°	109.7°
C19	C18	H12	108.8°	109.6°
C18	C19	H13	108.7°	109.6°
C18	C19	H14	108.7°	109.7°
C2	C1	C20	121.2°	122.4°
C2	C1	C3	119.7°	120.2°
C5	N9	C8	106.3°	107.3°
N9	C5	C6	105.3°	106.0°
N9	C8	N7	114.0°	110.1°
N9	C8	H3	123.0°	125.0°
C5	C6	C3	119.2°	119.2°
C5	C6	N7	110.2°	106.9°
C19	C20	C1	115.3°	110.7°
C20	C19	H13	108.7°	109.7°
C20	C19	H14	108.7°	109.7°
C19	C20	H15	108.0°	109.1°
C19	C20	H16	108.0°	109.5°
C8	N7	C6	104.2°	109.6°
N7	C8	H3	123.0°	124.9°
C20	C1	C3	119.0°	117.4°
C1	C20	H15	108.0°	109.3°
C1	C20	H16	108.0°	109.2°
C1	C3	C6	120.4°	120.6°
C1	C3	H1	119.8°	119.7°
C3	C6	N7	130.6°	133.8°
C6	C3	H1	119.8°	119.7°
H4	C10	H5	109.5°	109.5°
H9	C17	H10	109.5°	109.2°
H11	C18	H12	109.5°	109.7°
H13	C19	H14	109.4°	109.7°
H15	C20	H16	109.5°	109.1°
H17	C22	H18	109.5°	109.5°
H17	C22	H19	109.4°	109.5°
H18	C22	H19	109.4°	109.5°
H20	C23	H21	109.4°	109.5°
H20	C23	H22	109.4°	109.5°
H21	C23	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C13	C14	O21	5.2°	0.0°
C23	C13	C14	C12	178.2°	180.0°
C23	C13	C14	C15	176.8°	180.0°
C23	C13	C12	C11	177.3°	180.0°
C23	C13	C12	H6	2.6°	0.0°
C13	C23	H20	H21	120.0°	120.0°
C13	C23	H20	H22	120.0°	120.0°
C13	C23	H21	H22	120.0°	120.0°
C22	O21	C14	C13	169.4°	180.0°
C22	O21	C14	C15	8.6°	0.0°
O21	C22	H17	H18	120.0°	120.0°
O21	C22	H17	H19	120.0°	120.0°
O21	C22	H18	H19	120.0°	120.0°
O21	C14	C13	C15	178.0°	180.0°
O21	C14	C13	C12	176.7°	179.9°
O21	C14	C15	C16	177.0°	180.0°
O21	C14	C15	H7	3.0°	0.1°
C14	O21	C22	H17	180.0°	180.0°
C14	O21	C22	H18	60.0°	60.0°
C14	O21	C22	H19	60.0°	60.0°
C14	C13	C12	C11	0.8°	0.0°
C13	C14	C15	C16	0.9°	0.0°
C14	C13	C12	H6	179.2°	180.0°
C13	C14	C15	H7	179.1°	180.0°
C14	C13	C23	H20	89.1°	90.0°
C14	C13	C23	H21	151.0°	150.0°
C14	C13	C23	H22	30.9°	30.0°
C12	C13	C14	C15	1.4°	0.0°
C13	C12	C11	H6	180.0°	180.0°
C13	C12	C11	C16	0.2°	0.1°
C13	C12	C11	C10	179.4°	179.7°
C12	C13	C23	H20	89.0°	89.9°
C12	C13	C23	H21	30.9°	30.0°
C12	C13	C23	H22	151.0°	150.1°
C14	C15	C16	H7	180.0°	180.0°
C14	C15	C16	C11	0.2°	0.0°
C14	C15	C16	H8	179.8°	179.7°
C12	C11	C16	C15	0.7°	0.1°
C12	C11	C16	C10	179.2°	179.8°
C12	C11	C10	N9	76.4°	89.7°
C12	C11	C10	H4	44.1°	150.2°
C12	C11	C10	H5	163.1°	30.2°
C12	C11	C16	H8	179.3°	179.8°
C15	C16	C11	H8	180.0°	179.7°
C15	C16	C11	C10	179.9°	179.7°
C16	C11	C10	N9	104.4°	90.1°
C16	C11	C10	H4	135.0°	30.0°
C16	C11	C10	H5	16.1°	150.0°
C16	C11	C12	H6	179.8°	180.0°
C11	C16	C15	H7	179.8°	179.9°
C11	C10	N9	H4	120.5°	120.0°
C11	C10	N9	H5	120.5°	120.0°
C11	C10	N9	C5	88.7°	85.0°
C11	C10	N9	C8	90.4°	95.0°
C11	C10	H4	H5	118.4°	120.0°
C10	C11	C12	H6	0.6°	0.2°
C10	C11	C16	H8	0.1°	0.0°
C10	N9	C5	C4	0.8°	0.1°
C10	N9	C5	C8	179.2°	180.0°
C10	N9	C5	C6	179.6°	179.7°
C10	N9	C8	N7	179.1°	179.7°
C10	N9	C8	H3	0.9°	0.2°
N9	C10	H4	H5	118.4°	120.0°
C18	C17	C2	H9	120.6°	120.3°
C18	C17	C2	H10	120.6°	120.3°
C18	C17	C2	C4	155.8°	162.6°
C17	C18	C19	H11	120.4°	119.8°
C17	C18	C19	H12	120.4°	119.7°
C18	C17	C2	C1	26.0°	17.8°
C17	C18	C19	C20	55.2°	70.0°
C18	C17	H9	H10	118.2°	119.4°
C17	C18	H11	H12	118.8°	120.5°
C17	C18	C19	H13	65.3°	49.7°
C17	C18	C19	H14	175.7°	170.2°
C17	C2	C4	C1	178.3°	179.6°
C17	C2	C4	C5	177.2°	179.3°
C2	C17	C18	C19	49.0°	51.2°
C17	C2	C1	C20	8.4°	0.8°
C17	C2	C1	C3	175.9°	179.5°
C17	C2	C4	H2	2.8°	0.7°
C2	C17	H9	H10	118.2°	119.4°
C2	C17	C18	H11	169.4°	171.0°
C2	C17	C18	H12	71.4°	68.5°
C2	C4	C5	H2	180.0°	179.9°
C2	C4	C5	N9	178.6°	179.9°
C2	C4	C5	C6	0.9°	0.3°
C4	C2	C1	C20	173.4°	179.6°
C4	C2	C1	C3	2.3°	0.1°
C4	C2	C17	H9	35.3°	77.1°
C4	C2	C17	H10	83.6°	42.3°
C5	C4	C2	C1	1.1°	0.3°
C4	C5	N9	C6	179.6°	179.8°
C4	C5	N9	C8	179.9°	179.8°
C4	C5	C6	C3	1.6°	0.1°
C4	C5	C6	N7	179.7°	179.9°
C18	C19	C20	H13	120.5°	119.7°
C18	C19	C20	H14	120.5°	119.7°
C18	C19	C20	C1	37.0°	51.3°
C19	C18	C17	H9	169.6°	69.2°
C19	C18	C17	H10	71.5°	171.4°
C19	C18	H11	H12	118.8°	120.5°
C18	C19	H13	H14	118.6°	120.5°
C18	C19	C20	H15	157.9°	68.9°
C18	C19	C20	H16	83.8°	171.7°
C2	C1	C20	C19	14.0°	17.9°
C2	C1	C20	C3	175.7°	179.7°
C2	C1	C3	C6	1.6°	0.1°
C2	C1	C3	H1	178.4°	179.9°
C1	C2	C4	H2	178.9°	179.7°
C1	C2	C17	H9	146.5°	102.5°
C1	C2	C17	H10	94.6°	138.1°
C2	C1	C20	H15	134.9°	102.2°
C2	C1	C20	H16	106.8°	138.5°
C5	N9	C8	N7	0.1°	0.4°
N9	C5	C6	C3	178.1°	180.0°
N9	C5	C6	N7	0.7°	0.2°
N9	C5	C4	H2	1.4°	0.1°
C5	N9	C8	H3	179.9°	179.8°
C5	N9	C10	H4	31.8°	155.0°
C5	N9	C10	H5	150.8°	35.0°
C8	N9	C5	C6	0.4°	0.4°
N9	C8	N7	H3	180.0°	179.9°
N9	C8	N7	C6	0.5°	0.2°
C8	N9	C10	H4	149.1°	25.0°
C8	N9	C10	H5	30.2°	145.0°
C5	C6	N7	C8	0.8°	0.0°
C5	C6	C3	C1	0.3°	0.1°
C5	C6	C3	N7	178.5°	179.7°
C5	C6	C3	H1	179.7°	180.0°
C6	C5	C4	H2	179.1°	179.7°
C19	C20	C1	H15	120.9°	120.1°
C19	C20	C1	H16	120.8°	120.6°
C19	C20	C1	C3	170.3°	162.4°
C20	C19	C18	H11	175.6°	170.2°
C20	C19	C18	H12	65.2°	49.7°
C20	C19	H13	H14	118.7°	120.6°
C19	C20	H15	H16	117.3°	119.6°
C8	N7	C6	C3	177.8°	179.8°
C20	C1	C3	C6	174.1°	179.8°
C20	C1	C3	H1	5.9°	0.2°
C1	C20	C19	H13	83.5°	68.4°
C1	C20	C19	H14	157.5°	171.0°
C1	C20	H15	H16	117.4°	119.4°
C1	C3	C6	H1	180.0°	180.0°
C1	C3	C6	N7	178.8°	179.7°
C3	C1	C20	H15	49.5°	77.5°
C3	C1	C20	H16	68.8°	41.8°
N7	C6	C3	H1	1.2°	0.3°
C6	N7	C8	H3	179.5°	179.9°
H7	C15	C16	H8	0.2°	0.2°
H9	C17	C18	H11	70.0°	50.6°
H9	C17	C18	H12	49.2°	171.2°
H10	C17	C18	H11	48.8°	68.8°
H10	C17	C18	H12	168.0°	51.8°
H11	C18	C19	H13	55.2°	70.1°
H11	C18	C19	H14	63.9°	50.4°
H12	C18	C19	H13	174.3°	169.3°
H12	C18	C19	H14	55.3°	70.1°
H13	C19	C20	H15	37.4°	171.4°
H13	C19	C20	H16	155.7°	52.1°
H14	C19	C20	H15	81.7°	50.8°
H14	C19	C20	H16	36.6°	68.5°
H17	C22	H18	H19	119.9°	120.1°
H20	C23	H21	H22	119.9°	120.0°

Release date:	2014-07-23
Definition date:	2013-02-21
Last modified:	2014-07-18
Release status:	REL
Processing site:	RCSB
Derived from:	4J3F