JQ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	sing	1.36Å	1.36Å
C1	C3	doub	1.39Å	1.39Å	Aromatic
C1	C4	sing	1.39Å	1.40Å	Aromatic
O2	C5	sing	1.43Å	1.44Å
C3	N6	sing	1.32Å	1.31Å	Aromatic
C4	N7	doub	1.32Å	1.33Å	Aromatic
C5	C8	sing	1.53Å	1.53Å
N6	C9	doub	1.32Å	1.34Å	Aromatic
N7	C9	sing	1.32Å	1.34Å	Aromatic
C8	C10	sing	1.54Å	1.55Å
C8	C11	sing	1.54Å	1.56Å
C9	N12	sing	1.39Å	1.41Å
C10	C13	sing	1.54Å	1.55Å
C11	C14	sing	1.55Å	1.56Å
C13	C14	sing	1.55Å	1.56Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
N12	H7	sing	0.97Å	1.00Å
N12	H8	sing	0.97Å	1.00Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C3	119.1°	120.8°
O2	C1	C4	120.9°	120.8°
C1	O2	C5	118.0°	117.0°
C3	C1	C4	120.0°	118.5°
C1	C3	N6	117.2°	119.1°
C1	C3	H11	121.4°	120.5°
C1	C4	N7	119.2°	119.1°
C1	C4	H1	120.4°	120.5°
O2	C5	C8	112.2°	109.5°
O2	C5	H2	108.8°	109.5°
O2	C5	H3	108.8°	109.5°
C3	N6	C9	122.2°	120.8°
N6	C3	H11	121.4°	120.4°
C4	N7	C9	119.3°	120.8°
N7	C4	H1	120.4°	120.4°
C5	C8	C10	109.2°	110.0°
C5	C8	C11	110.8°	110.0°
C8	C5	H2	108.8°	109.5°
C8	C5	H3	108.8°	109.4°
C5	C8	H4	110.3°	110.0°
N6	C9	N7	122.0°	121.7°
N6	C9	N12	119.1°	119.1°
N7	C9	N12	118.9°	119.2°
C10	C8	C11	106.3°	106.6°
C8	C10	C13	107.3°	106.6°
C10	C8	H4	110.1°	110.1°
C8	C10	H5	110.0°	110.0°
C8	C10	H6	110.0°	110.0°
C8	C11	C14	104.5°	104.2°
C11	C8	H4	110.0°	110.1°
C8	C11	H12	110.7°	110.5°
C8	C11	H13	110.7°	110.4°
C9	N12	H7	109.5°	120.0°
C9	N12	H8	109.5°	120.0°
C10	C13	C14	105.1°	104.2°
C13	C10	H5	110.0°	110.0°
C13	C10	H6	110.0°	110.0°
C10	C13	H9	110.6°	110.4°
C10	C13	H10	110.6°	110.5°
C11	C14	C13	103.6°	102.8°
C14	C11	H12	110.7°	110.6°
C14	C11	H13	110.7°	110.5°
C11	C14	H14	110.9°	110.8°
C11	C14	H15	110.9°	110.7°
C14	C13	H9	110.5°	110.5°
C14	C13	H10	110.6°	110.5°
C13	C14	H14	110.9°	110.7°
C13	C14	H15	110.9°	110.7°
H2	C5	H3	109.5°	109.5°
H5	C10	H6	109.5°	110.1°
H7	N12	H8	109.5°	120.0°
H9	C13	H10	109.5°	110.6°
H12	C11	H13	109.5°	110.6°
H14	C14	H15	109.5°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C3	C4	179.3°	179.9°
O2	C1	C3	N6	179.8°	179.9°
O2	C1	C4	N7	179.9°	180.0°
C1	O2	C5	C8	165.0°	179.9°
O2	C1	C4	H1	0.1°	0.2°
C1	O2	C5	H2	44.6°	60.0°
C1	O2	C5	H3	74.6°	60.0°
O2	C1	C3	H11	0.2°	0.2°
C3	C1	O2	C5	170.8°	180.0°
C1	C3	N6	H11	180.0°	179.9°
C3	C1	C4	N7	0.8°	0.1°
C1	C3	N6	C9	0.1°	0.0°
C3	C1	C4	H1	179.2°	179.7°
C4	C1	O2	C5	8.5°	0.1°
C4	C1	C3	N6	0.5°	0.0°
C1	C4	N7	H1	180.0°	179.8°
C1	C4	N7	C9	0.7°	0.1°
C4	C1	C3	H11	179.5°	180.0°
O2	C5	C8	H2	120.4°	120.1°
O2	C5	C8	H3	120.4°	119.9°
O2	C5	C8	C10	179.4°	175.0°
O2	C5	C8	C11	62.6°	67.9°
O2	C5	H2	H3	118.7°	120.0°
O2	C5	C8	H4	59.5°	53.5°
C3	N6	C9	N7	0.3°	0.0°
C3	N6	C9	N12	179.8°	180.0°
C4	N7	C9	N6	0.1°	0.0°
C4	N7	C9	N12	179.4°	180.0°
C5	C8	C10	C11	119.6°	119.2°
C5	C8	C10	H4	121.2°	121.4°
C5	C8	C11	H4	122.2°	121.4°
C5	C8	C10	C13	114.7°	119.2°
C5	C8	C11	C14	92.9°	142.9°
C8	C5	H2	H3	118.7°	119.9°
C5	C8	C10	H5	125.6°	121.5°
C5	C8	C10	H6	4.9°	0.0°
C5	C8	C11	H12	26.3°	24.2°
C5	C8	C11	H13	147.9°	98.4°
N6	C9	N7	N12	179.5°	180.0°
N6	C9	N12	H7	0.0°	0.0°
N6	C9	N12	H8	120.0°	180.0°
C9	N6	C3	H11	179.9°	179.9°
C9	N7	C4	H1	179.3°	179.7°
N7	C9	N12	H7	179.5°	180.0°
N7	C9	N12	H8	60.4°	0.0°
C10	C8	C11	H4	119.2°	119.4°
C8	C10	C13	H5	119.7°	119.3°
C8	C10	C13	H6	119.7°	119.3°
C10	C8	C11	C14	25.6°	23.7°
C8	C10	C13	C14	17.6°	23.6°
C10	C8	C5	H2	60.2°	64.9°
C10	C8	C5	H3	59.0°	55.1°
C8	C10	H5	H6	121.0°	121.4°
C8	C10	C13	H9	101.7°	142.3°
C8	C10	C13	H10	136.9°	95.1°
C10	C8	C11	H12	144.8°	95.1°
C10	C8	C11	H13	93.6°	142.3°
C11	C8	C10	C13	4.9°	0.0°
C8	C11	C14	H12	119.2°	118.7°
C8	C11	C14	H13	119.2°	118.6°
C8	C11	C14	C13	36.3°	38.0°
C11	C8	C5	H2	177.0°	52.2°
C11	C8	C5	H3	57.8°	172.2°
C11	C8	C10	H5	114.7°	119.3°
C11	C8	C10	H6	124.6°	119.3°
C8	C11	H12	H13	122.3°	122.5°
C8	C11	C14	H14	82.8°	80.3°
C8	C11	C14	H15	155.3°	156.3°
C9	N12	H7	H8	120.0°	180.0°
C10	C13	C14	C11	33.3°	38.0°
C10	C13	C14	H9	119.3°	118.6°
C10	C13	C14	H10	119.3°	118.6°
C13	C10	C8	H4	124.1°	119.3°
C13	C10	H5	H6	121.0°	121.4°
C10	C13	H9	H10	122.0°	122.6°
C10	C13	C14	H14	85.8°	80.4°
C10	C13	C14	H15	152.3°	156.3°
C11	C14	C13	H14	119.1°	118.4°
C11	C14	C13	H15	119.1°	118.3°
C14	C11	C8	H4	144.8°	95.7°
C11	C14	C13	H9	86.0°	156.6°
C11	C14	C13	H10	152.6°	80.7°
C14	C11	H12	H13	122.3°	122.7°
C11	C14	H14	H15	122.8°	123.4°
C14	C13	C10	H5	137.3°	95.7°
C14	C13	C10	H6	102.0°	142.9°
C14	C13	H9	H10	122.0°	122.7°
C13	C14	C11	H12	155.5°	80.7°
C13	C14	C11	H13	82.9°	156.6°
C13	C14	H14	H15	122.7°	123.3°
H2	C5	C8	H4	60.9°	173.6°
H3	C5	C8	H4	179.9°	66.4°
H4	C8	C10	H5	4.4°	0.0°
H4	C8	C10	H6	116.3°	121.4°
H4	C8	C11	H12	96.0°	145.6°
H4	C8	C11	H13	25.6°	22.9°
H5	C10	C13	H9	18.0°	23.0°
H5	C10	C13	H10	103.4°	145.7°
H6	C10	C13	H9	138.7°	98.4°
H6	C10	C13	H10	17.3°	24.2°
H9	C13	C14	H14	154.9°	38.2°
H9	C13	C14	H15	33.0°	85.1°
H10	C13	C14	H14	33.5°	161.0°
H10	C13	C14	H15	88.4°	37.6°
H12	C11	C14	H14	36.4°	161.0°
H12	C11	C14	H15	85.5°	37.6°
H13	C11	C14	H14	158.0°	38.3°
H13	C11	C14	H15	36.1°	85.2°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SIK