6JT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C20	sing	1.55Å	1.34Å
C21	C18	sing	1.54Å	1.34Å
C20	C19	sing	1.55Å	1.33Å
C18	C17	sing	1.54Å	1.33Å
C19	C17	sing	1.55Å	1.34Å
C17	C7	sing	1.53Å	1.35Å
C7	C6	sing	1.53Å	1.56Å
C6	C12	sing	1.51Å	1.44Å
C6	C5	sing	1.53Å	1.53Å
O13	N15	sing	1.21Å	1.33Å	Aromatic
O13	C12	sing	1.34Å	1.32Å	Aromatic
N15	C16	doub	1.30Å	1.32Å	Aromatic
C12	N14	doub	1.31Å	1.32Å	Aromatic
O2	N1	sing	1.42Å	1.44Å
C16	N14	sing	1.35Å	1.34Å	Aromatic
N1	C3	sing	1.35Å	1.36Å
C3	C5	sing	1.51Å	1.55Å
C3	O4	doub	1.21Å	1.23Å
N1	H1	sing	0.97Å	1.00Å
O2	H2	sing	0.97Å	0.95Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C18	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C20	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å
C16	C1	sing	1.51Å	14.49Å
C1	C2	sing	1.51Å	0.00Å
C2	C4	sing	1.47Å	0.00Å	Aromatic
C4	C8	doub	1.40Å	0.00Å	Aromatic
C8	O1	sing	1.35Å	0.00Å	Aromatic
O1	C10	sing	1.34Å	0.00Å	Aromatic
C10	C2	doub	1.34Å	0.00Å	Aromatic
C17	H8	sing	1.09Å	1.10Å
C18	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å
C20	H16	sing	1.09Å	1.10Å
C1	H17	sing	1.09Å	0.00Å
C1	H18	sing	1.09Å	0.00Å
C10	H26	sing	1.08Å	0.00Å
C8	C9	sing	1.39Å	0.00Å	Aromatic
C9	C11	doub	1.38Å	0.00Å	Aromatic
C11	C13	sing	1.39Å	0.00Å	Aromatic
C13	C14	doub	1.37Å	0.00Å	Aromatic
C14	C4	sing	1.39Å	0.00Å	Aromatic
C9	H19	sing	1.08Å	0.00Å
C11	H20	sing	1.08Å	0.00Å
C13	H21	sing	1.08Å	0.00Å
C14	H22	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C21	C18	109.2°	106.5°
C21	C20	C19	107.3°	104.2°
C21	C20	H11	110.0°	110.4°
C20	C21	H12	109.5°	110.0°
C20	C21	H13	109.5°	110.0°
C21	C20	H16	110.0°	110.7°
C21	C18	C17	106.4°	106.6°
C21	C18	H9	110.2°	110.0°
C18	C21	H12	109.5°	110.1°
C18	C21	H13	109.5°	110.1°
C21	C18	H14	110.2°	110.1°
C20	C19	C17	108.2°	102.8°
C20	C19	H10	109.8°	110.8°
C19	C20	H11	110.0°	110.5°
C20	C19	H15	109.8°	110.9°
C19	C20	H16	110.0°	110.5°
C18	C17	C19	108.8°	104.3°
C18	C17	C7	123.8°	110.5°
C17	C18	H9	110.3°	110.0°
C18	C17	H8	90.4°	110.5°
C17	C18	H14	110.2°	110.0°
C19	C17	C7	127.4°	110.5°
C17	C19	H10	109.8°	110.7°
C19	C17	H8	90.4°	110.5°
C17	C19	H15	109.8°	110.7°
C17	C7	C6	117.0°	109.5°
C17	C7	H6	107.6°	109.5°
C17	C7	H7	107.6°	109.5°
C7	C17	H8	90.4°	110.4°
C7	C6	C12	109.8°	109.5°
C7	C6	C5	112.4°	109.5°
C7	C6	H5	111.9°	109.5°
C6	C7	H6	107.5°	109.5°
C6	C7	H7	107.5°	109.5°
C12	C6	C5	95.3°	109.5°
C6	C12	O13	130.3°	126.5°
C6	C12	N14	117.7°	126.6°
C12	C6	H5	114.0°	109.4°
C6	C5	C3	108.9°	109.4°
C6	C5	H3	109.6°	109.5°
C6	C5	H4	109.6°	109.5°
C5	C6	H5	112.4°	109.5°
N15	O13	C12	108.4°	109.8°
O13	N15	C16	107.3°	110.3°
O13	C12	N14	108.4°	106.9°
N15	C16	N14	108.6°	107.4°
N15	C16	C1	99.9°	126.3°
C12	N14	C16	107.2°	105.6°
O2	N1	C3	120.3°	120.0°
O2	N1	H1	119.9°	120.1°
N1	O2	H2	109.5°	113.9°
N14	C16	C1	57.5°	126.3°
N1	C3	C5	115.9°	120.0°
N1	C3	O4	123.2°	120.0°
C3	N1	H1	119.8°	119.9°
C5	C3	O4	120.9°	120.0°
C3	C5	H3	109.6°	109.5°
C3	C5	H4	109.6°	109.5°
H3	C5	H4	109.5°	109.5°
H6	C7	H7	109.4°	109.4°
H9	C18	H14	109.5°	110.0°
H10	C19	H15	109.5°	110.7°
H11	C20	H16	109.5°	110.4°
H12	C21	H13	109.4°	110.1°
C16	C1	C2	90.0°	109.5°
C16	C1	H17	90.0°	109.5°
C16	C1	H18	90.0°	109.5°
C1	C2	C4	90.0°	126.9°
C1	C2	C10	90.0°	126.9°
C2	C1	H17	90.0°	109.4°
C2	C1	H18	90.0°	109.5°
C2	C4	C8	90.0°	105.5°
C4	C2	C10	90.0°	106.2°
C2	C4	C14	90.0°	134.3°
C4	C8	O1	90.0°	107.3°
C4	C8	C9	90.0°	119.2°
C8	C4	C14	90.0°	120.2°
C8	O1	C10	90.0°	110.9°
O1	C8	C9	90.0°	133.5°
O1	C10	C2	90.0°	110.2°
O1	C10	H26	90.0°	124.9°
C2	C10	H26	90.0°	124.9°
H17	C1	H18	90.0°	109.5°
C8	C9	C11	90.0°	119.9°
C8	C9	H19	90.0°	120.1°
C9	C11	C13	90.0°	120.7°
C11	C9	H19	90.0°	120.1°
C9	C11	H20	90.0°	119.7°
C11	C13	C14	90.0°	120.4°
C13	C11	H20	90.0°	119.6°
C11	C13	H21	90.0°	119.8°
C13	C14	C4	90.0°	119.7°
C14	C13	H21	90.0°	119.8°
C13	C14	H22	90.0°	120.1°
C4	C14	H22	90.0°	120.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C21	C18	H12	120.0°	119.2°
C20	C21	C18	H13	120.0°	119.2°
C21	C20	C19	H11	119.7°	118.6°
C21	C20	C19	H16	119.7°	118.9°
C20	C21	C18	C17	0.2°	0.0°
C21	C20	C19	C17	0.2°	37.8°
C20	C21	C18	H9	119.7°	119.3°
C21	C20	C19	H10	119.7°	156.1°
C21	C20	H11	H16	121.0°	122.8°
C20	C21	H12	H13	120.1°	121.4°
C20	C21	C18	H14	119.3°	119.3°
C21	C20	C19	H15	119.9°	80.5°
C18	C21	C20	C19	0.0°	23.6°
C21	C18	C17	H9	119.5°	119.3°
C21	C18	C17	H14	119.5°	119.3°
C21	C18	C17	C19	0.3°	23.5°
C21	C18	C17	C7	179.0°	142.3°
C21	C18	H9	H14	121.4°	121.4°
C18	C21	C20	H11	119.6°	95.1°
C18	C21	H12	H13	120.1°	121.5°
C21	C18	C17	H8	90.3°	95.2°
C18	C21	C20	H16	119.7°	142.4°
C20	C19	C17	C18	0.3°	37.8°
C20	C19	C17	H10	119.8°	118.3°
C20	C19	C17	H15	119.8°	118.5°
C20	C19	C17	C7	178.9°	156.6°
C20	C19	H10	H15	120.6°	123.5°
C19	C20	H11	H16	121.0°	122.5°
C19	C20	C21	H12	119.9°	95.7°
C19	C20	C21	H13	120.0°	142.9°
C20	C19	C17	H8	90.3°	80.9°
C18	C17	C19	C7	178.6°	118.8°
C18	C17	C19	H8	90.6°	118.7°
C18	C17	C7	H8	90.8°	122.5°
C18	C17	C7	C6	178.6°	174.7°
C18	C17	C7	H6	57.5°	65.3°
C18	C17	C7	H7	60.3°	54.6°
C17	C18	H9	H14	121.4°	121.4°
C18	C17	C19	H10	119.5°	156.2°
C17	C18	C21	H12	119.8°	119.2°
C17	C18	C21	H13	120.2°	119.3°
C18	C17	C19	H15	120.1°	80.7°
C19	C17	C7	H8	90.8°	122.5°
C19	C17	C7	C6	3.0°	70.4°
C19	C17	C7	H6	124.1°	49.6°
C19	C17	C7	H7	118.1°	169.5°
C19	C17	C18	H9	119.8°	95.8°
C17	C19	H10	H15	120.6°	123.2°
C17	C19	C20	H11	119.8°	80.8°
C19	C17	C18	H14	119.2°	142.9°
C17	C19	C20	H16	119.5°	156.8°
C17	C7	C6	H6	121.1°	120.0°
C17	C7	C6	H7	121.1°	120.0°
C17	C7	C6	C12	78.1°	65.3°
C17	C7	C6	C5	177.1°	174.7°
C17	C7	C6	H5	49.5°	54.7°
C17	C7	H6	H7	116.6°	120.0°
C7	C17	C18	H9	61.5°	23.0°
C7	C17	C19	H10	59.1°	85.0°
C7	C17	C18	H14	59.5°	98.4°
C7	C17	C19	H15	61.3°	38.1°
C7	C6	C12	C5	116.2°	120.1°
C7	C6	C12	H5	126.5°	120.0°
C7	C6	C5	H5	127.4°	120.0°
C7	C6	C12	O13	17.4°	60.3°
C7	C6	C12	N14	138.6°	119.9°
C7	C6	C5	C3	72.2°	66.2°
C7	C6	C5	H3	167.9°	53.7°
C7	C6	C5	H4	47.7°	173.7°
C6	C7	H6	H7	116.5°	120.0°
C6	C7	C17	H8	87.8°	52.1°
C12	C6	C5	H5	118.6°	119.9°
C6	C12	O13	N15	159.1°	180.0°
C6	C12	O13	N14	157.6°	179.8°
C6	C12	N14	C16	162.1°	180.0°
C12	C6	C5	C3	173.8°	173.7°
C12	C6	C5	H3	53.9°	66.3°
C12	C6	C5	H4	66.3°	53.7°
C12	C6	C7	H6	43.0°	174.7°
C12	C6	C7	H7	160.8°	54.7°
C5	C6	C12	O13	98.8°	59.7°
C5	C6	C12	N14	105.3°	120.0°
C6	C5	C3	N1	82.2°	174.0°
C6	C5	C3	H3	119.9°	120.0°
C6	C5	C3	H4	119.9°	120.0°
C6	C5	C3	O4	96.7°	6.0°
C6	C5	H3	H4	120.3°	120.0°
C5	C6	C7	H6	61.8°	54.7°
C5	C6	C7	H7	56.0°	65.3°
N15	O13	C12	N14	1.4°	0.2°
O13	N15	C16	N14	0.2°	0.0°
O13	N15	C16	C1	58.7°	180.0°
C12	O13	N15	C16	1.0°	0.1°
O13	C12	N14	C16	1.3°	0.2°
O13	C12	C6	H5	143.8°	179.7°
N15	C16	N14	C12	0.6°	0.2°
N15	C16	N14	C1	90.1°	180.0°
N15	C16	C1	C2	90.0°	90.0°
N15	C16	C1	H17	90.0°	150.1°
N15	C16	C1	H18	90.0°	30.0°
N14	C12	C6	H5	12.1°	0.1°
C12	N14	C16	C1	90.7°	179.9°
O2	N1	C3	H1	180.0°	179.6°
O2	N1	C3	C5	178.3°	179.7°
O2	N1	C3	O4	0.6°	0.4°
N14	C16	C1	C2	90.0°	90.0°
N14	C16	C1	H17	90.0°	30.0°
N14	C16	C1	H18	90.0°	150.0°
N1	C3	C5	O4	178.9°	179.9°
C3	N1	O2	H2	0.2°	180.0°
N1	C3	C5	H3	157.8°	54.1°
N1	C3	C5	H4	37.7°	66.0°
C5	C3	N1	H1	1.7°	0.1°
C3	C5	H3	H4	120.2°	120.1°
C3	C5	C6	H5	55.2°	53.8°
O4	C3	N1	H1	179.4°	180.0°
O4	C3	C5	H3	23.3°	126.0°
O4	C3	C5	H4	143.4°	114.0°
H1	N1	O2	H2	179.8°	0.4°
H3	C5	C6	H5	64.7°	173.8°
H4	C5	C6	H5	175.1°	66.2°
H5	C6	C7	H6	170.6°	65.3°
H5	C6	C7	H7	71.6°	174.7°
H6	C7	C17	H8	33.3°	172.1°
H7	C7	C17	H8	151.1°	67.9°
H9	C18	C21	H12	0.2°	0.1°
H9	C18	C21	H13	120.3°	121.4°
H9	C18	C17	H8	29.2°	145.5°
H10	C19	C20	H11	0.0°	37.5°
H10	C19	C17	H8	149.9°	37.5°
H10	C19	C20	H16	120.7°	84.9°
H11	C20	C21	H12	120.4°	145.7°
H11	C20	C21	H13	0.4°	24.2°
H11	C20	C19	H15	120.4°	160.9°
H12	C21	C18	H14	120.7°	121.5°
H12	C21	C20	H16	0.3°	23.1°
H13	C21	C18	H14	0.7°	0.0°
H13	C21	C20	H16	120.3°	98.4°
C16	C1	C2	H17	90.0°	120.0°
C16	C1	C2	H18	90.0°	120.0°
C16	C1	C2	C4	90.0°	85.0°
C16	C1	C2	C10	90.0°	95.3°
C16	C1	H17	H18	90.0°	120.0°
C1	C2	C4	C10	90.0°	179.7°
C1	C2	C4	C8	90.0°	179.9°
C1	C2	C10	O1	90.0°	179.9°
C2	C1	H17	H18	90.0°	120.0°
C1	C2	C10	H26	90.0°	0.2°
C1	C2	C4	C14	90.0°	0.1°
C2	C4	C8	C14	90.0°	180.0°
C2	C4	C8	O1	90.0°	0.0°
C4	C2	C10	O1	90.0°	0.3°
C4	C2	C1	H17	90.0°	35.0°
C4	C2	C1	H18	90.0°	155.0°
C4	C2	C10	H26	90.0°	180.0°
C2	C4	C8	C9	90.0°	180.0°
C2	C4	C14	C13	90.0°	180.0°
C2	C4	C14	H22	90.0°	0.0°
C4	C8	O1	C9	90.0°	179.9°
C4	C8	O1	C10	90.0°	0.2°
C8	C4	C2	C10	90.0°	0.2°
C4	C8	C9	C11	90.0°	0.0°
C8	C4	C14	C13	90.0°	0.0°
C4	C8	C9	H19	90.0°	180.0°
C8	C4	C14	H22	90.0°	180.0°
C8	O1	C10	C2	90.0°	0.4°
C8	O1	C10	H26	90.0°	179.9°
O1	C8	C9	C11	90.0°	180.0°
O1	C8	C4	C14	90.0°	180.0°
O1	C8	C9	H19	90.0°	0.1°
O1	C10	C2	H26	90.0°	179.7°
C10	O1	C8	C9	90.0°	179.8°
C10	C2	C1	H17	90.0°	144.7°
C10	C2	C1	H18	90.0°	24.7°
C10	C2	C4	C14	90.0°	179.8°
H8	C17	C18	H14	150.2°	24.2°
H8	C17	C19	H15	29.5°	160.6°
H15	C19	C20	H16	0.3°	38.4°
C8	C9	C11	H19	90.0°	180.0°
C8	C9	C11	C13	90.0°	0.1°
C9	C8	C4	C14	90.0°	0.0°
C8	C9	C11	H20	90.0°	180.0°
C9	C11	C13	H20	90.0°	179.9°
C9	C11	C13	C14	90.0°	0.1°
C9	C11	C13	H21	90.0°	180.0°
C11	C13	C14	H21	90.0°	179.9°
C11	C13	C14	C4	90.0°	0.0°
C13	C11	C9	H19	90.0°	180.0°
C11	C13	C14	H22	90.0°	180.0°
C13	C14	C4	H22	90.0°	180.0°
C14	C13	C11	H20	90.0°	180.0°
C4	C14	C13	H21	90.0°	179.9°
H19	C9	C11	H20	90.0°	0.0°
H20	C11	C13	H21	90.0°	0.1°
H21	C13	C14	H22	90.0°	0.1°

Release date:	2016-11-30
Definition date:	2016-04-19
Last modified:	2016-11-25
Release status:	REL
Processing site:	EBI
Derived from:	5JF4