QS4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.53Å	1.51Å
C5	C6	sing	1.53Å	1.53Å
C4	C3	sing	1.53Å	1.51Å
C6	N1	sing	1.47Å	1.47Å
C1	C2	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
N1	C2	sing	1.47Å	1.49Å
N1	C7	sing	1.47Å	1.47Å
C7	C8	sing	1.51Å	1.52Å
O1	C8	doub	1.21Å	1.22Å
C8	C9	sing	1.42Å	1.49Å
C11	C10	sing	1.51Å	1.49Å
C9	C10	doub	1.38Å	1.40Å	Aromatic
C9	C17	sing	1.48Å	1.45Å	Aromatic
C10	N2	sing	1.35Å	1.36Å	Aromatic
C17	C16	doub	1.39Å	1.40Å	Aromatic
C17	C12	sing	1.40Å	1.41Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
N2	C12	sing	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C15	C14	doub	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
N2	H15	sing	0.97Å	1.00Å
C3	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C1	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å
C1	H20	sing	1.09Å	1.10Å
C2	H21	sing	1.09Å	1.10Å
C15	H22	sing	1.08Å	1.08Å
C16	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	112.4°	109.3°
C5	C4	C3	110.5°	109.1°
C5	C4	H1	109.2°	109.5°
C5	C4	H2	109.2°	109.6°
C4	C5	H4	108.7°	109.5°
C4	C5	H5	108.7°	109.5°
C5	C6	N1	112.6°	109.5°
C6	C5	H4	108.7°	109.4°
C6	C5	H5	108.7°	109.5°
C5	C6	H6	108.7°	109.5°
C5	C6	H7	108.7°	109.5°
C4	C3	C2	111.8°	109.3°
C3	C4	H1	109.2°	109.5°
C3	C4	H2	109.2°	109.5°
C4	C3	H16	108.9°	109.5°
C4	C3	H17	108.9°	109.5°
C6	N1	C2	111.6°	111.2°
C6	N1	C7	111.2°	111.0°
N1	C6	H6	108.7°	109.5°
N1	C6	H7	108.7°	109.4°
C1	C2	C3	112.0°	109.4°
C1	C2	N1	115.1°	109.5°
C2	C1	H18	109.5°	109.5°
C2	C1	H19	109.5°	109.5°
C2	C1	H20	109.5°	109.5°
C1	C2	H21	106.2°	109.5°
C3	C2	N1	110.0°	109.5°
C2	C3	H16	108.9°	109.5°
C2	C3	H17	108.9°	109.5°
C3	C2	H21	106.2°	109.4°
C2	N1	C7	112.6°	110.9°
N1	C2	H21	106.7°	109.5°
N1	C7	C8	113.5°	109.4°
N1	C7	H11	108.5°	109.5°
N1	C7	H12	108.5°	109.5°
C7	C8	O1	120.3°	120.0°
C7	C8	C9	119.6°	120.0°
C8	C7	H11	108.5°	109.5°
C8	C7	H12	108.4°	109.4°
O1	C8	C9	120.1°	120.0°
C8	C9	C10	129.1°	126.9°
C8	C9	C17	124.3°	126.9°
C11	C10	C9	131.2°	125.2°
C11	C10	N2	120.2°	125.2°
C10	C11	H8	109.5°	109.5°
C10	C11	H9	109.4°	109.5°
C10	C11	H10	109.4°	109.5°
C10	C9	C17	106.6°	106.2°
C9	C10	N2	108.6°	109.6°
C9	C17	C16	134.8°	134.0°
C9	C17	C12	106.5°	105.9°
C10	N2	C12	110.6°	110.7°
C10	N2	H15	124.7°	124.7°
C16	C17	C12	118.8°	120.1°
C17	C16	C15	119.1°	119.7°
C17	C16	H23	120.4°	120.1°
C17	C12	N2	107.7°	107.6°
C17	C12	C13	122.2°	119.4°
C16	C15	C14	121.0°	120.2°
C16	C15	H22	119.5°	119.9°
C15	C16	H23	120.4°	120.1°
N2	C12	C13	130.1°	133.0°
C12	N2	H15	124.7°	124.6°
C12	C13	C14	117.4°	119.9°
C12	C13	H13	121.3°	120.1°
C15	C14	C13	121.5°	120.7°
C15	C14	H3	119.2°	119.7°
C14	C15	H22	119.5°	119.9°
C13	C14	H3	119.3°	119.7°
C14	C13	H13	121.3°	120.0°
H1	C4	H2	109.5°	109.5°
H4	C5	H5	109.5°	109.6°
H6	C6	H7	109.5°	109.5°
H8	C11	H9	109.5°	109.4°
H8	C11	H10	109.5°	109.5°
H9	C11	H10	109.5°	109.5°
H11	C7	H12	109.5°	109.5°
H16	C3	H17	109.5°	109.5°
H18	C1	H19	109.5°	109.5°
H18	C1	H20	109.5°	109.5°
H19	C1	H20	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	H4	120.5°	119.9°
C4	C5	C6	H5	120.4°	120.0°
C5	C4	C3	H1	120.2°	119.9°
C5	C4	C3	H2	120.2°	119.9°
C4	C5	C6	N1	51.7°	59.2°
C5	C4	C3	C2	54.0°	57.7°
C5	C4	H1	H2	119.6°	120.2°
C4	C5	H4	H5	118.7°	120.1°
C4	C5	C6	H6	68.8°	60.8°
C4	C5	C6	H7	172.1°	179.2°
C5	C4	C3	H16	66.3°	62.3°
C5	C4	C3	H17	174.4°	177.6°
C6	C5	C4	C3	50.3°	57.7°
C5	C6	N1	H6	120.5°	120.0°
C5	C6	N1	H7	120.5°	120.0°
C5	C6	N1	C2	55.4°	61.8°
C5	C6	N1	C7	177.9°	174.2°
C6	C5	C4	H1	170.5°	177.6°
C6	C5	C4	H2	69.8°	62.2°
C6	C5	H4	H5	118.6°	120.1°
C5	C6	H6	H7	118.6°	120.0°
C4	C3	C2	C1	71.5°	60.8°
C4	C3	C2	H16	120.4°	120.0°
C4	C3	C2	H17	120.4°	119.9°
C4	C3	C2	N1	57.9°	59.2°
C3	C4	H1	H2	119.5°	120.2°
C3	C4	C5	H4	170.8°	177.6°
C3	C4	C5	H5	70.1°	62.3°
C4	C3	H16	H17	118.9°	120.1°
C4	C3	C2	H21	173.0°	179.2°
C6	N1	C2	C1	69.6°	58.2°
C6	N1	C2	C3	58.0°	61.8°
C6	N1	C2	C7	125.9°	124.1°
C6	N1	C7	C8	80.3°	66.1°
N1	C6	C5	H4	172.1°	179.1°
N1	C6	C5	H5	68.8°	60.7°
N1	C6	H6	H7	118.6°	119.9°
C6	N1	C7	H11	159.1°	53.9°
C6	N1	C7	H12	40.3°	174.0°
C6	N1	C2	H21	172.8°	178.2°
C1	C2	C3	N1	129.3°	120.0°
C1	C2	C3	H21	115.5°	120.0°
C1	C2	N1	H21	117.6°	120.0°
C1	C2	N1	C7	56.3°	65.9°
C1	C2	C3	H16	168.2°	179.2°
C1	C2	C3	H17	48.9°	59.1°
C2	C1	H18	H19	120.0°	120.0°
C2	C1	H18	H20	120.0°	120.0°
C2	C1	H19	H20	120.0°	120.0°
C3	C2	N1	H21	114.8°	120.0°
C3	C2	N1	C7	176.1°	174.2°
C2	C3	C4	H1	174.2°	177.6°
C2	C3	C4	H2	66.2°	62.3°
C2	C3	H16	H17	118.9°	120.1°
C3	C2	C1	H18	180.0°	179.9°
C3	C2	C1	H19	60.0°	59.9°
C3	C2	C1	H20	60.0°	60.1°
C2	N1	C7	C8	153.6°	169.7°
C2	N1	C6	H6	65.1°	58.2°
C2	N1	C6	H7	175.9°	178.2°
C2	N1	C7	H11	33.0°	70.3°
C2	N1	C7	H12	85.8°	49.8°
N1	C2	C3	H16	62.5°	60.8°
N1	C2	C3	H17	178.2°	179.1°
N1	C2	C1	H18	53.4°	60.0°
N1	C2	C1	H19	173.4°	180.0°
N1	C2	C1	H20	66.6°	60.0°
N1	C7	C8	H11	120.6°	120.0°
N1	C7	C8	H12	120.6°	120.0°
N1	C7	C8	O1	7.7°	5.8°
N1	C7	C8	C9	170.9°	174.2°
C7	N1	C6	H6	61.6°	65.8°
C7	N1	C6	H7	57.4°	54.2°
N1	C7	H11	H12	118.2°	120.1°
C7	N1	C2	H21	61.3°	54.2°
C7	C8	O1	C9	178.6°	180.0°
C7	C8	C9	C10	7.7°	85.6°
C7	C8	C9	C17	172.5°	94.4°
C8	C7	H11	H12	118.1°	120.0°
O1	C8	C9	C10	173.7°	94.4°
O1	C8	C9	C17	6.1°	85.5°
O1	C8	C7	H11	128.3°	125.7°
O1	C8	C7	H12	112.9°	114.2°
C8	C9	C10	C11	0.6°	0.0°
C8	C9	C10	C17	179.9°	179.9°
C8	C9	C10	N2	180.0°	180.0°
C8	C9	C17	C16	0.4°	0.0°
C8	C9	C17	C12	179.7°	179.7°
C9	C8	C7	H11	50.3°	54.2°
C9	C8	C7	H12	68.5°	65.8°
C11	C10	C9	N2	179.5°	179.9°
C11	C10	C9	C17	179.3°	180.0°
C11	C10	N2	C12	179.7°	179.7°
C10	C11	H8	H9	120.0°	120.0°
C10	C11	H8	H10	120.0°	120.0°
C10	C11	H9	H10	120.0°	120.0°
C11	C10	N2	H15	0.3°	0.0°
C10	C9	C17	C16	179.7°	179.9°
C10	C9	C17	C12	0.4°	0.2°
C9	C10	N2	C12	0.2°	0.3°
C9	C10	C11	H8	89.6°	84.6°
C9	C10	C11	H9	150.4°	155.4°
C9	C10	C11	H10	30.4°	35.4°
C9	C10	N2	H15	179.8°	180.0°
C17	C9	C10	N2	0.1°	0.1°
C9	C17	C16	C12	179.2°	179.7°
C9	C17	C16	C15	179.0°	180.0°
C9	C17	C12	N2	0.5°	0.4°
C9	C17	C12	C13	179.7°	180.0°
C9	C17	C16	H23	1.0°	0.0°
C10	N2	C12	C17	0.4°	0.5°
C10	N2	C12	H15	180.0°	179.7°
C10	N2	C12	C13	179.8°	180.0°
N2	C10	C11	H8	89.8°	95.3°
N2	C10	C11	H9	30.2°	24.7°
N2	C10	C11	H10	150.2°	144.7°
C17	C16	C15	H23	180.0°	179.9°
C16	C17	C12	N2	179.9°	179.8°
C16	C17	C12	C13	0.3°	0.2°
C17	C16	C15	C14	0.7°	0.0°
C17	C16	C15	H22	179.3°	179.9°
C12	C17	C16	C15	0.2°	0.3°
C17	C12	N2	C13	179.8°	179.5°
C17	C12	C13	C14	0.3°	0.1°
C17	C12	C13	H13	179.7°	180.0°
C17	C12	N2	H15	179.6°	179.9°
C12	C17	C16	H23	179.8°	179.7°
C16	C15	C14	H22	180.0°	179.9°
C16	C15	C14	C13	0.7°	0.4°
C16	C15	C14	H3	179.3°	180.0°
N2	C12	C13	C14	180.0°	179.4°
N2	C12	C13	H13	0.0°	0.5°
C12	C13	C14	C15	0.2°	0.4°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	H3	179.8°	180.0°
C13	C12	N2	H15	0.2°	0.3°
C15	C14	C13	H3	180.0°	179.6°
C15	C14	C13	H13	179.8°	179.7°
C14	C15	C16	H23	179.3°	180.0°
C13	C14	C15	H22	179.3°	179.7°
H1	C4	C5	H4	69.1°	62.5°
H1	C4	C5	H5	50.0°	57.6°
H1	C4	C3	H16	53.8°	57.6°
H1	C4	C3	H17	65.5°	62.5°
H2	C4	C5	H4	50.6°	57.6°
H2	C4	C5	H5	169.8°	177.8°
H2	C4	C3	H16	173.5°	177.7°
H2	C4	C3	H17	54.2°	57.7°
H3	C14	C13	H13	0.2°	0.1°
H3	C14	C15	H22	0.7°	0.1°
H4	C5	C6	H6	51.6°	59.1°
H4	C5	C6	H7	67.4°	60.9°
H5	C5	C6	H6	170.8°	179.2°
H5	C5	C6	H7	51.7°	59.2°
H8	C11	H9	H10	120.0°	120.0°
H16	C3	C2	H21	52.7°	59.2°
H17	C3	C2	H21	66.6°	60.9°
H18	C1	H19	H20	120.0°	120.0°
H18	C1	C2	H21	64.5°	60.0°
H19	C1	C2	H21	55.5°	60.0°
H20	C1	C2	H21	175.5°	180.0°
H22	C15	C16	H23	0.7°	0.1°

Release date:	2020-04-01
Definition date:	2019-12-13
Last modified:	2020-03-27
Release status:	REL
Processing site:	RCSB
Derived from:	6V8K