8QS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C	C1	sing	1.53Å	1.50Å
C4	C5	sing	1.37Å	1.39Å	Aromatic
C1	C2	sing	1.51Å	1.51Å
C2	C7	doub	1.39Å	1.40Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.42Å	1.41Å	Aromatic
C7	N	sing	1.37Å	1.38Å	Aromatic
C6	C9	sing	1.45Å	1.44Å	Aromatic
N	C8	sing	1.37Å	1.38Å	Aromatic
C9	C8	doub	1.35Å	1.37Å	Aromatic
C9	C10	sing	1.51Å	1.50Å
C8	C12	sing	1.51Å	1.51Å
C10	C11	sing	1.54Å	1.53Å
C11	O	sing	1.43Å	1.44Å
C12	C15	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.53Å
C12	O	sing	1.43Å	1.45Å
C15	C16	sing	1.51Å	1.51Å
C14	C13	sing	1.53Å	1.52Å
C16	O2	doub	1.21Å	1.31Å
C16	O1	sing	1.34Å	1.22Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
O1	H5	sing	0.97Å	0.95Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
N	H13	sing	0.97Å	1.00Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å
C5	H19	sing	1.08Å	1.08Å
C4	H20	sing	1.08Å	1.08Å
C3	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	121.4°	122.2°
C3	C4	C5	120.8°	122.1°
C3	C4	H20	119.6°	118.9°
C4	C3	H21	119.3°	118.9°
C3	C2	C1	121.1°	121.5°
C3	C2	C7	117.5°	117.0°
C2	C3	H21	119.3°	118.9°
C	C1	C2	117.4°	109.5°
C	C1	H14	107.5°	109.4°
C	C1	H15	107.5°	109.5°
C1	C	H16	109.5°	109.5°
C1	C	H17	109.5°	109.4°
C1	C	H18	109.5°	109.4°
C4	C5	C6	119.5°	116.9°
C4	C5	H19	120.2°	121.5°
C5	C4	H20	119.6°	119.0°
C1	C2	C7	121.4°	121.5°
C2	C1	H14	107.4°	109.5°
C2	C1	H15	107.5°	109.5°
C2	C7	C6	121.6°	120.6°
C2	C7	N	130.6°	132.0°
C5	C6	C7	119.2°	121.2°
C5	C6	C9	134.1°	132.9°
C6	C5	H19	120.2°	121.6°
C6	C7	N	107.8°	107.4°
C7	C6	C9	106.7°	105.9°
C7	N	C8	108.6°	109.7°
C7	N	H13	125.7°	125.1°
C6	C9	C8	107.0°	107.2°
C6	C9	C10	130.4°	129.6°
N	C8	C9	109.9°	109.8°
N	C8	C12	126.6°	127.6°
C8	N	H13	125.7°	125.2°
C8	C9	C10	122.5°	123.2°
C9	C8	C12	123.5°	122.6°
C9	C10	C11	108.0°	107.8°
C9	C10	H1	109.8°	109.8°
C9	C10	H2	109.8°	109.8°
C8	C12	C15	108.1°	109.7°
C8	C12	C13	108.5°	109.8°
C8	C12	O	109.9°	108.2°
C10	C11	O	112.0°	109.4°
C11	C10	H1	109.8°	109.7°
C11	C10	H2	109.8°	109.8°
C10	C11	H3	108.8°	109.4°
C10	C11	H4	108.8°	109.5°
C11	O	C12	114.4°	114.3°
O	C11	H3	108.8°	109.5°
O	C11	H4	108.8°	109.5°
C15	C12	C13	109.3°	109.7°
C15	C12	O	111.1°	109.7°
C12	C15	C16	116.1°	109.5°
C12	C15	H6	107.8°	109.4°
C12	C15	H7	107.8°	109.5°
C13	C12	O	109.9°	109.7°
C12	C13	C14	114.8°	109.5°
C12	C13	H8	108.1°	109.5°
C12	C13	H9	108.1°	109.5°
C15	C16	O2	112.4°	120.0°
C15	C16	O1	124.2°	120.0°
C16	C15	H6	107.8°	109.4°
C16	C15	H7	107.8°	109.5°
C14	C13	H8	108.1°	109.5°
C14	C13	H9	108.1°	109.4°
C13	C14	H10	109.5°	109.4°
C13	C14	H11	109.5°	109.5°
C13	C14	H12	109.5°	109.5°
O2	C16	O1	123.3°	120.0°
C16	O1	H5	109.5°	117.0°
H1	C10	H2	109.5°	109.8°
H3	C11	H4	109.5°	109.5°
H6	C15	H7	109.5°	109.5°
H8	C13	H9	109.5°	109.5°
H10	C14	H11	109.5°	109.5°
H10	C14	H12	109.5°	109.5°
H11	C14	H12	109.5°	109.5°
H14	C1	H15	109.4°	109.4°
H16	C	H17	109.5°	109.5°
H16	C	H18	109.4°	109.5°
H17	C	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H21	180.0°	179.9°
C3	C4	C5	H20	180.0°	179.9°
C4	C3	C2	C1	178.0°	180.0°
C4	C3	C2	C7	0.1°	0.1°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	H19	179.9°	180.0°
C3	C2	C1	C	39.0°	95.1°
C2	C3	C4	C5	0.1°	0.1°
C3	C2	C1	C7	178.0°	179.8°
C3	C2	C7	C6	0.2°	0.1°
C3	C2	C7	N	179.9°	179.9°
C3	C2	C1	H14	160.2°	24.8°
C3	C2	C1	H15	82.2°	144.8°
C2	C3	C4	H20	179.9°	180.0°
C	C1	C2	H14	121.2°	120.0°
C	C1	C2	H15	121.2°	120.0°
C	C1	C2	C7	143.0°	85.0°
C	C1	H14	H15	116.4°	120.0°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	120.0°
C4	C5	C6	H19	180.0°	180.0°
C4	C5	C6	C7	0.0°	0.0°
C4	C5	C6	C9	179.7°	179.9°
C5	C4	C3	H21	179.9°	180.0°
C1	C2	C7	C6	177.9°	179.9°
C1	C2	C7	N	1.9°	0.0°
C2	C1	H14	H15	116.4°	120.0°
C2	C1	C	H16	180.0°	60.0°
C2	C1	C	H17	60.0°	60.0°
C2	C1	C	H18	60.0°	180.0°
C1	C2	C3	H21	2.0°	0.1°
C2	C7	C6	C5	0.2°	0.0°
C2	C7	C6	N	179.8°	180.0°
C2	C7	C6	C9	179.6°	179.9°
C2	C7	N	C8	179.8°	180.0°
C2	C7	N	H13	0.2°	0.0°
C7	C2	C1	H14	21.8°	155.0°
C7	C2	C1	H15	95.9°	35.0°
C7	C2	C3	H21	179.9°	180.0°
C5	C6	C7	C9	179.8°	179.9°
C5	C6	C7	N	180.0°	180.0°
C5	C6	C9	C8	179.9°	180.0°
C5	C6	C9	C10	0.6°	0.1°
C6	C5	C4	H20	179.9°	180.0°
C6	C7	N	C8	0.0°	0.1°
C7	C6	C9	C8	0.3°	0.1°
C7	C6	C9	C10	179.2°	179.9°
C6	C7	N	H13	180.0°	180.0°
C7	C6	C5	H19	179.9°	179.9°
N	C7	C6	C9	0.2°	0.1°
C7	N	C8	H13	180.0°	179.9°
C7	N	C8	C9	0.3°	0.0°
C7	N	C8	C12	178.8°	179.9°
C6	C9	C8	N	0.4°	0.1°
C6	C9	C8	C10	179.6°	180.0°
C6	C9	C8	C12	178.8°	180.0°
C6	C9	C10	C11	162.8°	164.2°
C6	C9	C10	H1	43.0°	44.7°
C6	C9	C10	H2	77.4°	76.2°
C9	C6	C5	H19	0.3°	0.0°
N	C8	C9	C12	179.1°	179.9°
N	C8	C9	C10	179.2°	179.9°
N	C8	C12	C15	69.8°	45.0°
N	C8	C12	C13	48.6°	75.6°
N	C8	C12	O	168.7°	164.6°
C8	C9	C10	C11	16.7°	15.7°
C9	C8	C12	C15	111.2°	135.1°
C9	C8	C12	C13	130.4°	104.3°
C9	C8	C12	O	10.3°	15.4°
C8	C9	C10	H1	136.5°	135.3°
C8	C9	C10	H2	103.1°	103.9°
C9	C8	N	H13	179.7°	179.9°
C10	C9	C8	C12	1.7°	0.0°
C9	C10	C11	H1	119.8°	119.6°
C9	C10	C11	H2	119.8°	119.6°
C9	C10	C11	O	48.4°	47.6°
C9	C10	H1	H2	120.7°	120.9°
C9	C10	C11	H3	72.0°	167.6°
C9	C10	C11	H4	168.7°	72.4°
C8	C12	O	C11	43.4°	51.0°
C8	C12	C15	C13	117.9°	120.7°
C8	C12	C15	O	120.7°	118.7°
C8	C12	C13	O	120.1°	118.8°
C8	C12	C15	C16	174.2°	61.3°
C8	C12	C13	C14	62.9°	178.5°
C8	C12	C15	H6	64.9°	58.6°
C8	C12	C15	H7	53.2°	178.6°
C8	C12	C13	H8	57.8°	58.5°
C8	C12	C13	H9	176.3°	61.5°
C12	C8	N	H13	1.2°	0.0°
C10	C11	O	H3	120.4°	119.9°
C10	C11	O	H4	120.4°	120.0°
C10	C11	O	C12	66.0°	70.7°
C11	C10	H1	H2	120.7°	120.7°
C10	C11	H3	H4	118.8°	120.0°
C11	O	C12	C15	76.2°	170.7°
C11	O	C12	C13	162.7°	68.7°
O	C11	C10	H1	168.1°	167.2°
O	C11	C10	H2	71.4°	72.0°
O	C11	H3	H4	118.8°	120.0°
C15	C12	C13	O	122.2°	120.6°
C12	C15	C16	H6	120.9°	120.0°
C12	C15	C16	H7	121.0°	120.1°
C15	C12	C13	C14	179.4°	60.9°
C12	C15	C16	O2	140.9°	4.3°
C12	C15	C16	O1	39.5°	175.6°
C12	C15	H6	H7	117.0°	120.0°
C15	C12	C13	H8	59.8°	179.1°
C15	C12	C13	H9	58.6°	59.1°
C13	C12	C15	C16	67.9°	178.0°
C12	C13	C14	H8	120.8°	120.0°
C12	C13	C14	H9	120.8°	120.0°
C13	C12	C15	H6	53.0°	62.1°
C13	C12	C15	H7	171.1°	57.9°
C12	C13	H8	H9	117.5°	120.0°
C12	C13	C14	H10	180.0°	54.4°
C12	C13	C14	H11	60.0°	174.4°
C12	C13	C14	H12	60.0°	65.6°
O	C12	C15	C16	53.5°	57.4°
O	C12	C13	C14	57.2°	59.7°
C12	O	C11	H3	54.4°	169.4°
C12	O	C11	H4	173.6°	49.3°
O	C12	C15	H6	174.5°	177.3°
O	C12	C15	H7	67.5°	62.7°
O	C12	C13	H8	178.0°	60.3°
O	C12	C13	H9	63.6°	179.7°
C15	C16	O2	O1	179.6°	179.9°
C15	C16	O1	H5	179.5°	179.9°
C16	C15	H6	H7	117.0°	120.0°
C14	C13	H8	H9	117.6°	120.0°
C13	C14	H10	H11	120.0°	120.0°
C13	C14	H10	H12	120.0°	120.0°
C13	C14	H11	H12	120.0°	120.0°
O2	C16	O1	H5	0.0°	0.0°
O2	C16	C15	H6	20.0°	115.7°
O2	C16	C15	H7	98.1°	124.3°
O1	C16	C15	H6	160.5°	64.4°
O1	C16	C15	H7	81.5°	55.6°
H1	C10	C11	H3	47.8°	72.8°
H1	C10	C11	H4	71.5°	47.2°
H2	C10	C11	H3	168.2°	47.9°
H2	C10	C11	H4	49.0°	168.0°
H8	C13	C14	H10	59.2°	65.6°
H8	C13	C14	H11	179.2°	54.4°
H8	C13	C14	H12	60.8°	174.4°
H9	C13	C14	H10	59.2°	174.4°
H9	C13	C14	H11	60.8°	65.6°
H9	C13	C14	H12	179.2°	54.4°
H10	C14	H11	H12	120.0°	120.0°
H14	C1	C	H16	58.9°	180.0°
H14	C1	C	H17	61.2°	60.0°
H14	C1	C	H18	178.8°	60.0°
H15	C1	C	H16	58.8°	60.0°
H15	C1	C	H17	178.9°	179.9°
H15	C1	C	H18	61.2°	59.9°
H16	C	H17	H18	119.9°	120.0°
H19	C5	C4	H20	0.1°	0.1°
H20	C4	C3	H21	0.0°	0.1°

Release date:	2017-03-15
Definition date:	2017-03-02
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	5V0V