6QR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.37Å	Aromatic
C15	C14	sing	1.39Å	1.43Å	Aromatic
C11	N2	sing	1.38Å	1.44Å	Aromatic
C11	C12	doub	1.41Å	1.51Å	Aromatic
N2	C10	sing	1.38Å	1.31Å	Aromatic
C14	C13	doub	1.37Å	1.44Å	Aromatic
C10	C9	doub	1.35Å	1.32Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C12	C9	sing	1.47Å	1.45Å	Aromatic
O4	C7	doub	1.21Å	1.26Å
C9	S1	sing	1.76Å	1.81Å
O3	C7	sing	1.35Å	1.25Å
C7	C6	sing	1.48Å	1.50Å
C6	C8	sing	1.51Å	1.50Å
C6	N1	doub	1.27Å	1.48Å
S1	C8	sing	1.81Å	1.80Å
C8	C17	sing	1.55Å	1.46Å
N1	C5	sing	1.47Å	1.46Å
O1	C1	doub	1.21Å	1.22Å
C17	C5	sing	1.55Å	1.52Å
C17	C18	sing	1.53Å	1.55Å
C5	C2	sing	1.53Å	1.52Å
C1	C2	sing	1.51Å	1.54Å
C2	C3	sing	1.53Å	1.51Å
C3	C4	sing	1.53Å	1.50Å
C3	O2	sing	1.43Å	1.40Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C18	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.08Å	1.08Å
C17	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
O2	H14	sing	0.97Å	0.95Å
N2	H15	sing	0.97Å	1.00Å
C3	H16	sing	1.09Å	1.10Å
O3	H17	sing	0.97Å	0.95Å
C4	H18	sing	1.09Å	1.10Å
C4	H19	sing	1.09Å	1.10Å
C4	H20	sing	1.09Å	1.10Å
C5	H21	sing	1.09Å	1.10Å
C8	H23	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C16	C11	119.0°	119.8°
C16	C15	C14	120.3°	120.7°
C16	C15	H4	119.9°	119.7°
C15	C16	H5	120.5°	120.1°
C16	C11	N2	135.6°	133.4°
C16	C11	C12	123.2°	119.3°
C11	C16	H5	120.5°	120.1°
C15	C14	C13	121.6°	120.5°
C15	C14	H3	119.2°	119.8°
C14	C15	H4	119.9°	119.7°
N2	C11	C12	101.2°	107.3°
C11	N2	C10	119.1°	109.9°
C11	N2	H15	120.4°	125.1°
C11	C12	C13	117.1°	119.9°
C11	C12	C9	99.4°	106.2°
N2	C10	C9	100.5°	109.7°
N2	C10	H1	129.7°	125.2°
C10	N2	H15	120.4°	125.1°
C14	C13	C12	118.8°	119.8°
C14	C13	H2	120.6°	120.1°
C13	C14	H3	119.2°	119.7°
C10	C9	C12	119.8°	107.0°
C10	C9	S1	117.1°	126.5°
C9	C10	H1	129.7°	125.1°
C13	C12	C9	143.5°	133.9°
C12	C13	H2	120.6°	120.1°
C12	C9	S1	123.0°	126.5°
O4	C7	O3	119.6°	119.9°
O4	C7	C6	120.4°	120.0°
C9	S1	C8	117.7°	103.0°
O3	C7	C6	120.0°	120.0°
C7	O3	H17	109.5°	117.0°
C7	C6	C8	122.4°	124.4°
C7	C6	N1	122.4°	124.4°
C8	C6	N1	107.1°	111.2°
C6	C8	S1	115.7°	110.6°
C6	C8	C17	107.8°	103.8°
C6	C8	H23	107.3°	110.6°
C6	N1	C5	110.0°	112.6°
S1	C8	C17	113.3°	110.5°
S1	C8	H23	104.4°	110.5°
C8	C17	C5	108.8°	100.8°
C8	C17	C18	107.8°	111.2°
C8	C17	H12	110.5°	111.2°
C17	C8	H23	107.8°	110.7°
N1	C5	C17	106.1°	105.1°
N1	C5	C2	109.0°	110.4°
N1	C5	H21	109.3°	110.3°
O1	C1	C2	119.4°	120.0°
O1	C1	H9	120.3°	120.0°
C5	C17	C18	110.7°	111.2°
C17	C5	C2	115.2°	110.3°
C5	C17	H12	109.7°	111.2°
C17	C5	H21	108.5°	110.3°
C17	C18	H6	109.5°	109.4°
C17	C18	H7	109.5°	109.5°
C17	C18	H8	109.5°	109.5°
C18	C17	H12	109.3°	111.0°
C5	C2	C1	108.5°	109.5°
C5	C2	C3	116.7°	109.5°
C5	C2	H13	108.4°	109.5°
C2	C5	H21	108.6°	110.4°
C1	C2	C3	106.4°	109.4°
C2	C1	H9	120.3°	120.1°
C1	C2	H13	108.2°	109.5°
C2	C3	C4	113.7°	109.5°
C2	C3	O2	110.3°	109.5°
C3	C2	H13	108.5°	109.4°
C2	C3	H16	107.9°	109.5°
C4	C3	O2	107.6°	109.5°
C4	C3	H16	107.9°	109.4°
C3	C4	H18	109.5°	109.4°
C3	C4	H19	109.5°	109.4°
C3	C4	H20	109.5°	109.5°
C3	O2	H14	109.5°	114.0°
O2	C3	H16	109.4°	109.5°
H6	C18	H7	109.5°	109.4°
H6	C18	H8	109.4°	109.5°
H7	C18	H8	109.5°	109.5°
H18	C4	H19	109.5°	109.5°
H18	C4	H20	109.5°	109.5°
H19	C4	H20	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C16	C11	H5	180.0°	179.9°
C16	C15	C14	H4	180.0°	179.9°
C15	C16	C11	N2	179.9°	180.0°
C15	C16	C11	C12	0.1°	0.2°
C16	C15	C14	C13	0.0°	0.1°
C16	C15	C14	H3	180.0°	180.0°
C11	C16	C15	C14	0.0°	0.1°
C16	C11	N2	C12	179.9°	179.8°
C16	C11	N2	C10	179.9°	180.0°
C16	C11	C12	C13	0.1°	0.2°
C16	C11	C12	C9	179.7°	179.8°
C11	C16	C15	H4	180.0°	179.8°
C16	C11	N2	H15	0.1°	0.0°
C15	C14	C13	H3	180.0°	179.9°
C15	C14	C13	C12	0.0°	0.1°
C15	C14	C13	H2	180.0°	179.8°
C14	C15	C16	H5	180.0°	179.8°
C11	N2	C10	H15	180.0°	180.0°
C11	N2	C10	C9	0.4°	0.0°
N2	C11	C12	C13	180.0°	180.0°
N2	C11	C12	C9	0.4°	0.4°
C11	N2	C10	H1	179.7°	179.7°
N2	C11	C16	H5	0.0°	0.1°
C12	C11	N2	C10	0.0°	0.2°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C9	C10	0.7°	0.4°
C11	C12	C13	C9	179.4°	179.5°
C11	C12	C9	S1	179.3°	179.6°
C11	C12	C13	H2	179.9°	180.0°
C12	C11	C16	H5	179.9°	179.7°
C12	C11	N2	H15	180.0°	179.8°
N2	C10	C9	H1	180.0°	179.7°
N2	C10	C9	C12	0.7°	0.2°
N2	C10	C9	S1	179.4°	179.7°
C14	C13	C12	H2	180.0°	180.0°
C14	C13	C12	C9	179.4°	179.5°
C13	C14	C15	H4	180.0°	180.0°
C10	C9	C12	C13	179.8°	179.9°
C10	C9	C12	S1	178.6°	179.9°
C10	C9	S1	C8	126.1°	5.5°
C9	C10	N2	H15	179.6°	180.0°
C13	C12	C9	S1	1.2°	0.0°
C12	C13	C14	H3	180.0°	180.0°
C12	C9	S1	C8	55.2°	174.4°
C12	C9	C10	H1	179.3°	179.9°
C9	C12	C13	H2	0.6°	0.5°
O4	C7	O3	C6	179.2°	179.9°
O4	C7	C6	C8	83.1°	4.7°
O4	C7	C6	N1	132.1°	175.3°
O4	C7	O3	H17	0.0°	0.0°
C9	S1	C8	C6	58.1°	172.1°
C9	S1	C8	C17	176.6°	73.6°
S1	C9	C10	H1	0.6°	0.1°
C9	S1	C8	H23	59.6°	49.3°
O3	C7	C6	C8	96.1°	175.4°
O3	C7	C6	N1	48.7°	4.6°
C7	C6	C8	N1	149.4°	180.0°
C7	C6	C8	S1	18.3°	45.5°
C7	C6	C8	C17	146.3°	164.0°
C7	C6	N1	C5	147.7°	179.9°
C6	C7	O3	H17	179.2°	180.0°
C7	C6	C8	H23	97.7°	77.2°
C6	C8	S1	C17	125.2°	114.3°
C6	C8	S1	H23	117.7°	122.8°
C6	C8	C17	H23	115.6°	118.7°
C8	C6	N1	C5	1.7°	0.1°
C6	C8	C17	C5	3.2°	23.6°
C6	C8	C17	C18	116.9°	94.4°
C6	C8	C17	H12	123.7°	141.5°
N1	C6	C8	S1	131.0°	134.5°
N1	C6	C8	C17	3.0°	15.9°
C6	N1	C5	C17	0.3°	16.2°
C6	N1	C5	C2	124.8°	135.1°
C6	N1	C5	H21	116.6°	102.6°
N1	C6	C8	H23	112.9°	102.8°
S1	C8	C17	H23	115.0°	122.8°
S1	C8	C17	C5	132.6°	142.1°
S1	C8	C17	C18	12.5°	24.2°
S1	C8	C17	H12	106.9°	100.0°
C8	C17	C5	N1	2.2°	24.0°
C8	C17	C5	C18	118.3°	117.9°
C8	C17	C5	H12	121.0°	117.9°
C8	C17	C18	H12	120.2°	124.3°
C8	C17	C5	C2	122.9°	142.9°
C8	C17	C18	H6	180.0°	49.6°
C8	C17	C18	H7	60.0°	70.4°
C8	C17	C18	H8	60.0°	169.6°
C8	C17	C5	H21	115.2°	94.9°
N1	C5	C17	C2	120.7°	118.9°
N1	C5	C17	H21	117.4°	118.9°
N1	C5	C17	C18	116.1°	93.9°
N1	C5	C2	H21	119.0°	122.2°
N1	C5	C2	C1	21.5°	51.9°
N1	C5	C2	C3	141.5°	68.0°
N1	C5	C17	H12	123.2°	141.9°
N1	C5	C2	H13	95.8°	172.0°
O1	C1	C2	C5	88.8°	127.3°
O1	C1	C2	H9	180.0°	180.0°
O1	C1	C2	C3	144.9°	112.8°
O1	C1	C2	H13	28.5°	7.2°
C5	C17	C18	H12	120.9°	124.3°
C17	C5	C2	H21	121.9°	122.1°
C17	C5	C2	C1	140.5°	63.7°
C17	C5	C2	C3	99.4°	176.3°
C5	C17	C18	H6	61.1°	61.9°
C5	C17	C18	H7	58.9°	178.1°
C5	C17	C18	H8	178.9°	58.1°
C17	C5	C2	H13	23.3°	56.4°
C5	C17	C8	H23	112.4°	95.1°
C18	C17	C5	C2	4.6°	25.0°
C17	C18	H6	H7	120.0°	120.0°
C17	C18	H6	H8	120.0°	120.0°
C17	C18	H7	H8	120.0°	120.0°
C18	C17	C5	H21	126.5°	147.2°
C18	C17	C8	H23	127.5°	147.0°
C5	C2	C1	C3	126.3°	119.9°
C5	C2	C1	H13	117.4°	120.1°
C5	C2	C3	H13	122.7°	120.0°
C5	C2	C3	C4	28.5°	60.0°
C5	C2	C3	O2	92.4°	180.0°
C5	C2	C1	H9	91.2°	52.7°
C2	C5	C17	H12	116.1°	99.2°
C5	C2	C3	H16	148.2°	59.9°
C1	C2	C3	H13	116.2°	120.0°
C1	C2	C3	C4	92.6°	180.0°
C1	C2	C3	O2	146.5°	60.1°
C1	C2	C3	H16	27.0°	60.0°
C1	C2	C5	H21	97.6°	174.1°
C2	C3	C4	O2	122.4°	120.0°
C2	C3	C4	H16	119.6°	120.0°
C2	C3	O2	H16	118.5°	120.1°
C3	C2	C1	H9	35.1°	67.2°
C2	C3	O2	H14	180.0°	180.0°
C2	C3	C4	H18	180.0°	60.0°
C2	C3	C4	H19	60.0°	60.0°
C2	C3	C4	H20	60.0°	180.0°
C3	C2	C5	H21	22.5°	54.2°
C4	C3	O2	H16	117.0°	119.9°
C4	C3	C2	H13	151.2°	60.0°
C4	C3	O2	H14	55.5°	60.0°
C3	C4	H18	H19	120.0°	119.9°
C3	C4	H18	H20	120.0°	120.0°
C3	C4	H19	H20	120.0°	120.0°
O2	C3	C2	H13	30.3°	60.0°
O2	C3	C4	H18	57.6°	60.0°
O2	C3	C4	H19	62.4°	180.0°
O2	C3	C4	H20	177.6°	60.0°
H1	C10	N2	H15	0.3°	0.3°
H2	C13	C14	H3	0.0°	0.1°
H3	C14	C15	H4	0.0°	0.1°
H4	C15	C16	H5	0.0°	0.3°
H6	C18	H7	H8	120.0°	120.0°
H6	C18	C17	H12	59.8°	173.8°
H7	C18	C17	H12	179.8°	53.8°
H8	C18	C17	H12	60.2°	66.2°
H9	C1	C2	H13	151.4°	172.8°
H12	C17	C5	H21	5.8°	23.0°
H12	C17	C8	H23	8.1°	22.8°
H13	C2	C3	H16	89.1°	180.0°
H13	C2	C5	H21	145.2°	65.8°
H14	O2	C3	H16	61.5°	59.9°
H16	C3	C4	H18	60.4°	180.0°
H16	C3	C4	H19	179.6°	60.1°
H16	C3	C4	H20	59.6°	60.0°
H18	C4	H19	H20	120.0°	120.1°

Release date:	2016-11-09
Definition date:	2016-05-25
Last modified:	2016-11-04
Release status:	REL
Processing site:	RCSB
Derived from:	5K69