JYJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C17	sing	1.74Å	1.79Å
S	C12	sing	1.70Å	1.73Å	Aromatic
S	C11	sing	1.75Å	1.73Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C12	C9	doub	1.36Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C18	C13	doub	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.33Å	1.39Å	Aromatic
C4	N	sing	1.47Å	1.45Å
C4	C5	sing	1.53Å	1.52Å
C9	C10	sing	1.44Å	1.41Å	Aromatic
C9	C8	sing	1.47Å	1.49Å
N	C7	sing	1.47Å	1.45Å
N	C3	sing	1.35Å	1.33Å
C7	C6	sing	1.53Å	1.52Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
C8	N1	sing	1.35Å	1.33Å
C8	O	doub	1.22Å	1.22Å
C5	N1	sing	1.47Å	1.46Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
C13	C2	sing	1.51Å	1.50Å
O1	C3	doub	1.21Å	1.22Å
C3	C2	sing	1.51Å	1.51Å
N1	C6	sing	1.47Å	1.46Å
C2	C	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.53Å
C	C1	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C4	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
C10	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C17	C16	120.2°	120.1°
CL	C17	C18	119.8°	120.0°
C12	S	C11	97.4°	92.5°
S	C12	C9	106.4°	110.8°
S	C12	H15	126.8°	124.6°
S	C11	C10	105.8°	110.6°
S	C11	H14	127.1°	124.7°
C16	C17	C18	120.1°	119.9°
C17	C16	C15	119.9°	120.0°
C17	C16	H16	120.1°	120.0°
C17	C18	C13	120.2°	120.0°
C17	C18	H11	119.9°	120.0°
C12	C9	C10	114.2°	113.1°
C12	C9	C8	123.1°	123.5°
C9	C12	H15	126.8°	124.6°
C16	C15	C14	120.2°	120.0°
C15	C16	H16	120.1°	120.0°
C16	C15	H17	119.9°	120.0°
C18	C13	C14	119.6°	120.0°
C18	C13	C2	121.4°	120.0°
C13	C18	H11	119.9°	120.0°
C11	C10	C9	116.2°	113.1°
C11	C10	H9	121.9°	123.5°
C10	C11	H14	127.1°	124.7°
N	C4	C5	104.1°	108.6°
C4	N	C7	113.1°	118.8°
C4	N	C3	125.3°	120.6°
N	C4	H3	110.8°	109.6°
N	C4	H4	110.8°	109.6°
C4	C5	N1	106.3°	108.7°
C5	C4	H3	110.8°	109.6°
C5	C4	H4	110.8°	109.6°
C4	C5	H5	110.3°	109.7°
C4	C5	H6	110.3°	109.7°
C10	C9	C8	122.7°	123.4°
C9	C10	H9	121.9°	123.5°
C9	C8	N1	119.7°	120.0°
C9	C8	O	118.6°	120.0°
C7	N	C3	121.7°	120.6°
N	C7	C6	104.2°	108.7°
N	C7	H12	110.8°	109.6°
N	C7	H13	110.8°	109.8°
N	C3	O1	121.6°	120.0°
N	C3	C2	118.8°	120.0°
C7	C6	N1	107.3°	108.6°
C7	C6	H7	110.0°	109.6°
C7	C6	H8	110.0°	109.6°
C6	C7	H12	110.8°	109.6°
C6	C7	H13	110.8°	109.6°
C15	C14	C13	120.0°	120.0°
C15	C14	H10	120.0°	119.9°
C14	C15	H17	119.9°	120.0°
N1	C8	O	121.7°	120.0°
C8	N1	C5	120.9°	120.6°
C8	N1	C6	122.9°	120.5°
C5	N1	C6	116.2°	118.8°
N1	C5	H5	110.3°	109.6°
N1	C5	H6	110.2°	109.6°
C14	C13	C2	118.9°	120.0°
C13	C14	H10	120.0°	120.0°
C13	C2	C3	121.8°	115.5°
C13	C2	C	112.8°	117.5°
C13	C2	C1	116.9°	117.5°
O1	C3	C2	119.7°	120.0°
C3	C2	C	112.3°	117.5°
C3	C2	C1	116.7°	117.5°
N1	C6	H7	110.0°	109.6°
N1	C6	H8	110.0°	109.8°
C	C2	C1	60.2°	60.0°
C2	C	C1	60.0°	60.0°
C2	C	H18	120.0°	117.5°
C2	C	H19	120.0°	117.5°
C2	C1	C	59.9°	60.0°
C2	C1	H1	120.0°	117.4°
C2	C1	H2	120.0°	117.5°
C	C1	H1	120.0°	117.5°
C	C1	H2	120.0°	117.5°
C1	C	H18	120.0°	117.5°
C1	C	H19	120.0°	117.5°
H1	C1	H2	109.4°	115.6°
H3	C4	H4	109.4°	109.8°
H5	C5	H6	109.5°	109.7°
H7	C6	H8	109.5°	109.6°
H12	C7	H13	109.5°	109.6°
H18	C	H19	109.4°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C17	C16	C18	179.8°	179.8°
CL	C17	C16	C15	180.0°	180.0°
CL	C17	C18	C13	179.8°	180.0°
CL	C17	C18	H11	0.2°	0.2°
CL	C17	C16	H16	0.0°	0.3°
S	C12	C9	H15	180.0°	180.0°
C12	S	C11	C10	0.0°	0.2°
S	C12	C9	C10	0.1°	0.1°
S	C12	C9	C8	179.9°	179.8°
C12	S	C11	H14	180.0°	179.8°
C11	S	C12	C9	0.1°	0.0°
S	C11	C10	H14	180.0°	180.0°
S	C11	C10	C9	0.0°	0.3°
S	C11	C10	H9	179.9°	180.0°
C11	S	C12	H15	179.9°	180.0°
C17	C16	C15	H16	180.0°	179.7°
C16	C17	C18	C13	0.4°	0.2°
C17	C16	C15	C14	0.1°	0.1°
C16	C17	C18	H11	179.6°	180.0°
C17	C16	C15	H17	179.9°	179.9°
C18	C17	C16	C15	0.2°	0.3°
C17	C18	C13	H11	180.0°	179.9°
C17	C18	C13	C14	0.5°	0.1°
C17	C18	C13	C2	179.9°	180.0°
C18	C17	C16	H16	179.8°	180.0°
C12	C9	C10	C11	0.1°	0.2°
C12	C9	C10	C8	179.7°	179.9°
C12	C9	C8	N1	40.9°	40.3°
C12	C9	C8	O	137.8°	139.6°
C12	C9	C10	H9	179.9°	179.9°
C16	C15	C14	H17	180.0°	179.9°
C16	C15	C14	C13	0.2°	0.2°
C16	C15	C14	H10	179.8°	180.0°
C18	C13	C14	C15	0.4°	0.2°
C18	C13	C14	C2	179.7°	179.9°
C18	C13	C2	C3	6.8°	40.4°
C18	C13	C2	C	144.9°	173.9°
C18	C13	C2	C1	148.2°	105.3°
C18	C13	C14	H10	179.6°	179.9°
C11	C10	C9	H9	180.0°	179.7°
C11	C10	C9	C8	179.9°	179.7°
N	C4	C5	H3	119.2°	119.7°
N	C4	C5	H4	119.2°	119.7°
C4	N	C7	C3	178.9°	180.0°
C4	N	C7	C6	68.9°	55.2°
N	C4	C5	N1	59.0°	49.4°
C4	N	C3	O1	144.5°	5.2°
C4	N	C3	C2	36.3°	174.8°
N	C4	H3	H4	122.5°	120.4°
N	C4	C5	H5	178.5°	169.2°
N	C4	C5	H6	60.5°	70.3°
C4	N	C7	H12	172.0°	64.5°
C4	N	C7	H13	50.3°	175.1°
C5	C4	N	C7	70.3°	55.2°
C5	C4	N	C3	108.5°	124.8°
C4	C5	N1	C8	122.6°	124.7°
C4	C5	N1	H5	119.5°	119.8°
C4	C5	N1	H6	119.5°	119.8°
C4	C5	N1	C6	59.1°	55.3°
C5	C4	H3	H4	122.5°	120.4°
C4	C5	H5	H6	121.5°	120.5°
C10	C9	C8	N1	139.4°	139.6°
C10	C9	C8	O	41.9°	40.5°
C9	C10	C11	H14	180.0°	179.7°
C10	C9	C12	H15	179.9°	179.9°
C9	C8	N1	O	178.7°	179.9°
C9	C8	N1	C5	132.8°	173.9°
C9	C8	N1	C6	49.0°	6.1°
C8	C9	C10	H9	0.1°	0.0°
C8	C9	C12	H15	0.2°	0.2°
N	C7	C6	H12	119.2°	119.8°
N	C7	C6	H13	119.1°	119.9°
C7	N	C3	O1	36.8°	174.8°
C7	N	C3	C2	142.4°	5.2°
N	C7	C6	N1	56.9°	49.4°
C7	N	C4	H3	48.9°	175.0°
C7	N	C4	H4	170.6°	64.5°
N	C7	C6	H7	62.7°	70.3°
N	C7	C6	H8	176.6°	169.4°
N	C7	H12	H13	122.5°	120.5°
C3	N	C7	C6	110.0°	124.7°
N	C3	C2	C13	85.5°	79.6°
N	C3	O1	C2	179.2°	180.0°
N	C3	C2	C	136.2°	66.0°
N	C3	C2	C1	69.5°	134.7°
C3	N	C4	H3	132.3°	5.0°
C3	N	C4	H4	10.6°	115.5°
C3	N	C7	H12	9.1°	115.5°
C3	N	C7	H13	130.9°	4.9°
C7	C6	N1	C8	123.5°	124.8°
C7	C6	N1	C5	58.2°	55.2°
C7	C6	N1	H7	119.7°	119.7°
C7	C6	N1	H8	119.7°	119.8°
C7	C6	H7	H8	121.0°	120.4°
C6	C7	H12	H13	122.4°	120.3°
C15	C14	C13	H10	180.0°	179.8°
C15	C14	C13	C2	179.9°	179.8°
C14	C15	C16	H16	179.9°	179.8°
C8	N1	C5	C6	178.3°	180.0°
C8	N1	C5	H5	3.1°	4.9°
C8	N1	C5	H6	117.9°	115.5°
C8	N1	C6	H7	116.9°	115.5°
C8	N1	C6	H8	3.8°	4.9°
O	C8	N1	C5	45.9°	6.0°
O	C8	N1	C6	132.3°	174.0°
N1	C5	C4	H3	60.1°	169.2°
N1	C5	C4	H4	178.2°	70.3°
N1	C5	H5	H6	121.4°	120.4°
C5	N1	C6	H7	61.4°	64.5°
C5	N1	C6	H8	177.9°	175.1°
C14	C13	C2	C3	172.9°	139.7°
C14	C13	C2	C	34.8°	6.0°
C14	C13	C2	C1	32.2°	74.6°
C14	C13	C18	H11	179.5°	179.8°
C13	C14	C15	H17	179.8°	179.7°
C13	C2	C3	O1	95.3°	100.3°
C13	C2	C3	C	138.4°	145.7°
C13	C2	C3	C1	155.0°	145.7°
C13	C2	C	C1	108.9°	107.5°
C13	C2	C1	H1	148.4°	145.0°
C13	C2	C1	H2	7.3°	0.0°
C2	C13	C14	H10	0.1°	0.0°
C2	C13	C18	H11	0.1°	0.1°
C13	C2	C	H18	0.6°	145.0°
C13	C2	C	H19	141.6°	0.0°
O1	C3	C2	C	43.0°	114.0°
O1	C3	C2	C1	109.7°	45.3°
C3	C2	C	C1	108.9°	107.5°
C3	C2	C1	H1	7.9°	0.0°
C3	C2	C1	H2	148.9°	145.0°
C3	C2	C	H18	141.6°	0.0°
C3	C2	C	H19	0.6°	145.0°
C6	N1	C5	H5	178.6°	175.1°
C6	N1	C5	H6	60.4°	64.5°
N1	C6	H7	H8	121.0°	120.6°
N1	C6	C7	H12	176.1°	70.4°
N1	C6	C7	H13	62.2°	169.4°
C2	C	C1	H18	109.5°	107.4°
C2	C	C1	H19	109.5°	107.5°
C	C2	C1	H1	109.5°	107.5°
C	C2	C1	H2	109.5°	107.5°
C2	C	H18	H19	144.7°	145.7°
C2	C1	H1	H2	144.8°	145.7°
C	C1	H1	H2	144.9°	145.7°
C1	C	H18	H19	144.7°	145.7°
H1	C1	C	H18	141.1°	0.0°
H1	C1	C	H19	0.1°	145.0°
H2	C1	C	H18	0.1°	145.0°
H2	C1	C	H19	141.1°	0.0°
H3	C4	C5	H5	59.4°	71.1°
H3	C4	C5	H6	179.6°	49.4°
H4	C4	C5	H5	62.3°	49.5°
H4	C4	C5	H6	58.7°	169.9°
H7	C6	C7	H12	56.4°	170.0°
H7	C6	C7	H13	178.1°	49.7°
H8	C6	C7	H12	64.2°	49.6°
H8	C6	C7	H13	57.5°	70.7°
H9	C10	C11	H14	0.0°	0.0°
H10	C14	C15	H17	0.2°	0.1°
H16	C16	C15	H17	0.1°	0.4°

Release date:	2019-01-16
Definition date:	2018-10-22
Last modified:	2019-01-11
Release status:	REL
Processing site:	RCSB
Derived from:	6MTN