PQJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	sing	0.00Å	1.51Å
O3	P1	doub	0.00Å	1.47Å
C12	C11	sing	0.00Å	1.53Å
C5	N1	sing	0.00Å	1.48Å
O2	P1	sing	0.00Å	1.48Å
P1	O4	sing	0.00Å	1.64Å
P1	O1	sing	0.00Å	1.58Å
C4	N1	sing	0.00Å	1.48Å
N1	C3	sing	0.00Å	1.51Å
N1	C2	sing	0.00Å	1.51Å
C11	C10	sing	0.00Å	1.51Å
C10	C9	sing	0.00Å	1.52Å
O4	C1	sing	0.00Å	1.41Å
C1	C2	sing	0.00Å	1.53Å
O1	C6	sing	0.00Å	1.42Å
C6	C7	sing	0.00Å	1.50Å
C7	C8	sing	0.00Å	1.50Å
C9	C8	sing	0.00Å	1.51Å
C10	H1	sing	0.00Å	1.10Å
C10	H2	sing	0.00Å	1.10Å
C11	H3	sing	0.00Å	1.10Å
C11	H4	sing	0.00Å	1.10Å
C12	H5	sing	0.00Å	1.10Å
C12	H6	sing	0.00Å	1.10Å
C13	H7	sing	0.00Å	1.10Å
C13	H8	sing	0.00Å	1.10Å
O2	H10	sing	0.00Å	0.95Å
C1	H11	sing	0.00Å	1.10Å
C1	H12	sing	0.00Å	1.10Å
C2	H13	sing	0.00Å	1.10Å
C2	H14	sing	0.00Å	1.10Å
C5	H15	sing	0.00Å	1.10Å
C5	H16	sing	0.00Å	1.10Å
C5	H17	sing	0.00Å	1.10Å
C4	H18	sing	0.00Å	1.10Å
C4	H19	sing	0.00Å	1.10Å
C4	H20	sing	0.00Å	1.10Å
C3	H21	sing	0.00Å	1.10Å
C3	H22	sing	0.00Å	1.10Å
C3	H23	sing	0.00Å	1.10Å
C6	H24	sing	0.00Å	1.10Å
C6	H25	sing	0.00Å	1.10Å
C7	H26	sing	0.00Å	1.10Å
C7	H27	sing	0.00Å	1.10Å
C8	H28	sing	0.00Å	1.10Å
C8	H29	sing	0.00Å	1.10Å
C9	H30	sing	0.00Å	1.10Å
C9	H31	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	64.19Å
C14	C15	sing	0.00Å	0.00Å
C15	C16	sing	0.00Å	0.00Å
C16	C17	sing	0.00Å	0.00Å
C17	C18	sing	0.00Å	0.00Å
C18	C19	sing	0.00Å	0.00Å
C14	H9	sing	0.00Å	0.00Å
C14	H32	sing	0.00Å	0.00Å
C15	H33	sing	0.00Å	0.00Å
C15	H34	sing	0.00Å	0.00Å
C16	H35	sing	0.00Å	0.00Å
C16	H36	sing	0.00Å	0.00Å
C17	H37	sing	0.00Å	0.00Å
C17	H38	sing	0.00Å	0.00Å
C18	H39	sing	0.00Å	0.00Å
C18	H40	sing	0.00Å	0.00Å
C19	H41	sing	0.00Å	0.00Å
C19	H42	sing	0.00Å	0.00Å
C19	H43	sing	0.00Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	115.2°	90.0°
C13	C12	H5	108.0°	90.0°
C13	C12	H6	108.0°	90.0°
C12	C13	H7	123.5°	90.0°
C12	C13	H8	123.6°	90.0°
C12	C13	C14	33.4°	90.0°
O3	P1	O2	126.7°	90.0°
O3	P1	O4	106.9°	90.0°
O3	P1	O1	111.3°	90.0°
C12	C11	C10	111.0°	90.0°
C12	C11	H3	109.1°	90.0°
C12	C11	H4	109.1°	90.0°
C11	C12	H5	108.0°	90.0°
C11	C12	H6	108.0°	90.0°
C5	N1	C4	110.8°	90.0°
C5	N1	C3	106.6°	90.0°
C5	N1	C2	113.7°	90.0°
N1	C5	H15	109.5°	90.0°
N1	C5	H16	109.5°	90.0°
N1	C5	H17	109.5°	90.0°
O2	P1	O4	104.6°	90.0°
O2	P1	O1	106.6°	90.0°
P1	O2	H10	109.5°	90.0°
O4	P1	O1	96.3°	90.0°
P1	O4	C1	117.8°	90.0°
P1	O1	C6	131.6°	90.0°
C4	N1	C3	105.4°	90.0°
C4	N1	C2	111.3°	90.0°
N1	C4	H18	109.5°	90.0°
N1	C4	H19	109.5°	90.0°
N1	C4	H20	109.5°	90.0°
C3	N1	C2	108.5°	90.0°
N1	C3	H21	109.5°	90.0°
N1	C3	H22	109.4°	90.0°
N1	C3	H23	109.4°	90.0°
N1	C2	C1	116.1°	90.0°
N1	C2	H13	107.8°	90.0°
N1	C2	H14	107.8°	90.0°
C11	C10	C9	113.2°	90.0°
C11	C10	H1	108.6°	90.0°
C11	C10	H2	108.5°	90.0°
C10	C11	H3	109.1°	90.0°
C10	C11	H4	109.1°	90.0°
C10	C9	C8	108.5°	90.0°
C9	C10	H1	108.5°	90.0°
C9	C10	H2	108.5°	90.0°
C10	C9	H30	109.7°	90.0°
C10	C9	H31	109.7°	90.0°
O4	C1	C2	106.3°	90.0°
O4	C1	H11	110.3°	90.0°
O4	C1	H12	110.3°	90.0°
C2	C1	H11	110.3°	90.0°
C2	C1	H12	110.2°	90.0°
C1	C2	H13	107.8°	90.0°
C1	C2	H14	107.8°	90.0°
O1	C6	C7	105.8°	90.0°
O1	C6	H24	110.4°	90.0°
O1	C6	H25	110.4°	90.0°
C6	C7	C8	111.6°	90.0°
C7	C6	H24	110.4°	90.0°
C7	C6	H25	110.4°	90.0°
C6	C7	H26	108.9°	90.0°
C6	C7	H27	108.9°	90.0°
C7	C8	C9	109.9°	90.0°
C8	C7	H26	108.9°	90.0°
C8	C7	H27	109.0°	90.0°
C7	C8	H28	109.4°	90.0°
C7	C8	H29	109.4°	90.0°
C9	C8	H28	109.3°	90.0°
C9	C8	H29	109.4°	90.0°
C8	C9	H30	109.7°	90.0°
C8	C9	H31	109.7°	90.0°
H1	C10	H2	109.4°	90.0°
H3	C11	H4	109.5°	90.0°
H5	C12	H6	109.5°	90.0°
H7	C13	H8	109.5°	90.0°
H7	C13	C14	123.5°	90.0°
H8	C13	C14	123.6°	90.0°
H11	C1	H12	109.5°	90.0°
H13	C2	H14	109.5°	90.0°
H15	C5	H16	109.4°	90.0°
H15	C5	H17	109.4°	90.0°
H16	C5	H17	109.5°	90.0°
H18	C4	H19	109.5°	90.0°
H18	C4	H20	109.5°	90.0°
H19	C4	H20	109.4°	90.0°
H21	C3	H22	109.5°	90.0°
H21	C3	H23	109.5°	90.0°
H22	C3	H23	109.5°	90.0°
H24	C6	H25	109.5°	90.0°
H26	C7	H27	109.5°	90.0°
H28	C8	H29	109.5°	90.0°
H30	C9	H31	109.5°	90.0°
C13	C14	C15	90.0°	90.0°
C13	C14	H9	90.0°	90.0°
C13	C14	H32	90.0°	90.0°
C14	C15	C16	90.0°	90.0°
C15	C14	H9	90.0°	90.0°
C15	C14	H32	90.0°	90.0°
C14	C15	H33	90.0°	90.0°
C14	C15	H34	90.0°	90.0°
C15	C16	C17	90.0°	90.0°
C16	C15	H33	90.0°	90.0°
C16	C15	H34	90.0°	90.0°
C15	C16	H35	90.0°	90.0°
C15	C16	H36	90.0°	90.0°
C16	C17	C18	90.0°	90.0°
C17	C16	H35	90.0°	90.0°
C17	C16	H36	90.0°	90.0°
C16	C17	H37	90.0°	90.0°
C16	C17	H38	90.0°	90.0°
C17	C18	C19	90.0°	90.0°
C18	C17	H37	90.0°	90.0°
C18	C17	H38	90.0°	90.0°
C17	C18	H39	90.0°	90.0°
C17	C18	H40	90.0°	90.0°
C19	C18	H39	90.0°	90.0°
C19	C18	H40	90.0°	90.0°
C18	C19	H41	90.0°	90.0°
C18	C19	H42	90.0°	90.0°
C18	C19	H43	90.0°	90.0°
H9	C14	H32	90.0°	90.0°
H33	C15	H34	90.0°	90.0°
H35	C16	H36	90.0°	90.0°
H37	C17	H38	90.0°	90.0°
H39	C18	H40	90.0°	90.0°
H41	C19	H42	90.0°	90.0°
H41	C19	H43	90.0°	90.0°
H42	C19	H43	90.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H5	120.8°	90.0°
C13	C12	C11	H6	120.8°	90.0°
C13	C12	C11	C10	60.8°	90.0°
C13	C12	C11	H3	59.5°	90.0°
C13	C12	C11	H4	179.0°	90.0°
C13	C12	H5	H6	117.4°	90.0°
C12	C13	H7	H8	159.8°	90.0°
C12	C13	H7	C14	40.4°	90.0°
C12	C13	H8	C14	40.4°	90.0°
C12	C13	C14	C15	90.0°	90.0°
C12	C13	C14	H9	90.0°	90.0°
C12	C13	C14	H32	90.0°	90.0°
O3	P1	O2	O4	124.7°	90.0°
O3	P1	O2	O1	134.0°	90.0°
O3	P1	O4	O1	114.5°	90.0°
O3	P1	O4	C1	31.1°	90.0°
O3	P1	O1	C6	55.8°	90.0°
O3	P1	O2	H10	0.0°	90.0°
C12	C11	C10	H3	120.3°	90.0°
C12	C11	C10	H4	120.2°	90.0°
C12	C11	C10	C9	166.9°	90.0°
C12	C11	C10	H1	46.3°	90.0°
C12	C11	C10	H2	72.5°	90.0°
C12	C11	H3	H4	119.3°	90.0°
C11	C12	H5	H6	117.4°	90.0°
C11	C12	C13	H7	89.9°	90.0°
C11	C12	C13	H8	113.1°	90.0°
C11	C12	C13	C14	11.6°	90.0°
C5	N1	C4	C3	114.9°	90.0°
C5	N1	C4	C2	127.6°	90.0°
C5	N1	C3	C2	122.9°	90.0°
C5	N1	C2	C1	45.8°	90.0°
C5	N1	C2	H13	75.1°	90.0°
C5	N1	C2	H14	166.8°	90.0°
N1	C5	H15	H16	120.0°	90.0°
N1	C5	H15	H17	120.0°	90.0°
N1	C5	H16	H17	120.0°	90.0°
C5	N1	C4	H18	180.0°	90.0°
C5	N1	C4	H19	60.0°	90.0°
C5	N1	C4	H20	60.0°	90.0°
C5	N1	C3	H21	180.0°	90.0°
C5	N1	C3	H22	60.0°	90.0°
C5	N1	C3	H23	60.0°	90.0°
O2	P1	O4	O1	109.0°	90.0°
O2	P1	O4	C1	167.5°	90.0°
O2	P1	O1	C6	86.0°	90.0°
P1	O4	C1	C2	164.1°	90.0°
O4	P1	O1	C6	166.7°	90.0°
O4	P1	O2	H10	124.7°	90.0°
P1	O4	C1	H11	76.4°	90.0°
P1	O4	C1	H12	44.6°	90.0°
O1	P1	O4	C1	83.4°	90.0°
P1	O1	C6	C7	118.1°	90.0°
O1	P1	O2	H10	134.0°	90.0°
P1	O1	C6	H24	122.5°	90.0°
P1	O1	C6	H25	1.3°	90.0°
C4	N1	C3	C2	119.3°	90.0°
C4	N1	C2	C1	80.2°	90.0°
C4	N1	C2	H13	158.8°	90.0°
C4	N1	C2	H14	40.7°	90.0°
C4	N1	C5	H15	180.0°	90.0°
C4	N1	C5	H16	60.0°	90.0°
C4	N1	C5	H17	60.0°	90.0°
N1	C4	H18	H19	120.0°	90.0°
N1	C4	H18	H20	120.0°	90.0°
N1	C4	H19	H20	120.0°	90.0°
C4	N1	C3	H21	62.2°	90.0°
C4	N1	C3	H22	177.8°	90.0°
C4	N1	C3	H23	57.8°	90.0°
C3	N1	C2	C1	164.3°	90.0°
C3	N1	C2	H13	43.3°	90.0°
C3	N1	C2	H14	74.8°	90.0°
C3	N1	C5	H15	65.8°	90.0°
C3	N1	C5	H16	174.2°	90.0°
C3	N1	C5	H17	54.2°	90.0°
C3	N1	C4	H18	65.0°	90.0°
C3	N1	C4	H19	55.0°	90.0°
C3	N1	C4	H20	174.9°	90.0°
N1	C3	H21	H22	120.0°	90.0°
N1	C3	H21	H23	120.0°	90.0°
N1	C3	H22	H23	119.9°	90.0°
N1	C2	C1	O4	64.0°	90.0°
N1	C2	C1	H13	120.9°	90.0°
N1	C2	C1	H14	121.0°	90.0°
N1	C2	C1	H11	176.5°	90.0°
N1	C2	C1	H12	55.5°	90.0°
N1	C2	H13	H14	117.0°	90.0°
C2	N1	C5	H15	53.7°	90.0°
C2	N1	C5	H16	66.3°	90.0°
C2	N1	C5	H17	173.7°	90.0°
C2	N1	C4	H18	52.4°	90.0°
C2	N1	C4	H19	172.4°	90.0°
C2	N1	C4	H20	67.6°	90.0°
C2	N1	C3	H21	57.1°	90.0°
C2	N1	C3	H22	62.9°	90.0°
C2	N1	C3	H23	177.1°	90.0°
C11	C10	C9	H1	120.6°	90.0°
C11	C10	C9	H2	120.6°	90.0°
C11	C10	C9	C8	158.7°	90.0°
C11	C10	H1	H2	118.3°	90.0°
C10	C11	H3	H4	119.3°	90.0°
C10	C11	C12	H5	178.4°	90.0°
C10	C11	C12	H6	60.0°	90.0°
C11	C10	C9	H30	81.5°	90.0°
C11	C10	C9	H31	38.8°	90.0°
C10	C9	C8	C7	81.5°	90.0°
C10	C9	C8	H30	119.8°	90.0°
C10	C9	C8	H31	119.8°	90.0°
C9	C10	H1	H2	118.3°	90.0°
C9	C10	C11	H3	72.9°	90.0°
C9	C10	C11	H4	46.7°	90.0°
C10	C9	C8	H28	158.4°	90.0°
C10	C9	C8	H29	38.5°	90.0°
C10	C9	H30	H31	120.4°	90.0°
O4	C1	C2	H11	119.5°	90.0°
O4	C1	C2	H12	119.5°	90.0°
O4	C1	H11	H12	121.5°	90.0°
O4	C1	C2	H13	175.1°	90.0°
O4	C1	C2	H14	57.0°	90.0°
C2	C1	H11	H12	121.5°	90.0°
C1	C2	H13	H14	117.0°	90.0°
O1	C6	C7	H24	119.4°	90.0°
O1	C6	C7	H25	119.4°	90.0°
O1	C6	C7	C8	165.3°	90.0°
O1	C6	H24	H25	121.7°	90.0°
O1	C6	C7	H26	74.4°	90.0°
O1	C6	C7	H27	45.0°	90.0°
C6	C7	C8	H26	120.3°	90.0°
C6	C7	C8	H27	120.3°	90.0°
C6	C7	C8	C9	152.7°	90.0°
C7	C6	H24	H25	121.7°	90.0°
C6	C7	H26	H27	119.0°	90.0°
C6	C7	C8	H28	87.2°	90.0°
C6	C7	C8	H29	32.7°	90.0°
C7	C8	C9	H28	120.1°	90.0°
C7	C8	C9	H29	120.1°	90.0°
C8	C7	C6	H24	45.9°	90.0°
C8	C7	C6	H25	75.3°	90.0°
C8	C7	H26	H27	119.0°	90.0°
C7	C8	H28	H29	119.8°	90.0°
C7	C8	C9	H30	158.6°	90.0°
C7	C8	C9	H31	38.3°	90.0°
C8	C9	C10	H1	38.1°	90.0°
C8	C9	C10	H2	80.8°	90.0°
C9	C8	C7	H26	32.4°	90.0°
C9	C8	C7	H27	86.9°	90.0°
C9	C8	H28	H29	119.8°	90.0°
C8	C9	H30	H31	120.5°	90.0°
H1	C10	C11	H3	166.6°	90.0°
H1	C10	C11	H4	73.9°	90.0°
H1	C10	C9	H30	157.9°	90.0°
H1	C10	C9	H31	81.8°	90.0°
H2	C10	C11	H3	47.7°	90.0°
H2	C10	C11	H4	167.2°	90.0°
H2	C10	C9	H30	39.1°	90.0°
H2	C10	C9	H31	159.4°	90.0°
H3	C11	C12	H5	61.3°	90.0°
H3	C11	C12	H6	179.7°	90.0°
H4	C11	C12	H5	58.2°	90.0°
H4	C11	C12	H6	60.2°	90.0°
H5	C12	C13	H7	149.3°	90.0°
H5	C12	C13	H8	7.7°	90.0°
H5	C12	C13	C14	109.2°	90.0°
H6	C12	C13	H7	30.9°	90.0°
H6	C12	C13	H8	126.1°	90.0°
H6	C12	C13	C14	132.4°	90.0°
H7	C13	H8	C14	159.8°	90.0°
H7	C13	C14	C15	90.0°	90.0°
H7	C13	C14	H9	90.0°	90.0°
H7	C13	C14	H32	90.0°	90.0°
H8	C13	C14	C15	90.0°	90.0°
H8	C13	C14	H9	90.0°	90.0°
H8	C13	C14	H32	90.0°	90.0°
H11	C1	C2	H13	55.6°	90.0°
H11	C1	C2	H14	62.5°	90.0°
H12	C1	C2	H13	65.5°	90.0°
H12	C1	C2	H14	176.5°	90.0°
H15	C5	H16	H17	120.0°	90.0°
H18	C4	H19	H20	120.0°	90.0°
H21	C3	H22	H23	120.0°	90.0°
H24	C6	C7	H26	166.2°	90.0°
H24	C6	C7	H27	74.4°	90.0°
H25	C6	C7	H26	45.0°	90.0°
H25	C6	C7	H27	164.4°	90.0°
H26	C7	C8	H28	152.5°	90.0°
H26	C7	C8	H29	87.6°	90.0°
H27	C7	C8	H28	33.1°	90.0°
H27	C7	C8	H29	153.0°	90.0°
H28	C8	C9	H30	38.5°	90.0°
H28	C8	C9	H31	81.8°	90.0°
H29	C8	C9	H30	81.3°	90.0°
H29	C8	C9	H31	158.4°	90.0°
C13	C14	C15	H9	90.0°	90.0°
C13	C14	C15	H32	90.0°	90.0°
C13	C14	C15	C16	90.0°	90.0°
C13	C14	H9	H32	90.0°	90.0°
C13	C14	C15	H33	90.0°	90.0°
C13	C14	C15	H34	90.0°	90.0°
C14	C15	C16	H33	90.0°	90.0°
C14	C15	C16	H34	90.0°	90.0°
C14	C15	C16	C17	90.0°	90.0°
C15	C14	H9	H32	90.0°	90.0°
C14	C15	H33	H34	90.0°	90.0°
C14	C15	C16	H35	90.0°	90.0°
C14	C15	C16	H36	90.0°	90.0°
C15	C16	C17	H35	90.0°	90.0°
C15	C16	C17	H36	90.0°	90.0°
C15	C16	C17	C18	90.0°	90.0°
C16	C15	C14	H9	90.0°	90.0°
C16	C15	C14	H32	90.0°	90.0°
C16	C15	H33	H34	90.0°	90.0°
C15	C16	H35	H36	90.0°	90.0°
C15	C16	C17	H37	90.0°	90.0°
C15	C16	C17	H38	90.0°	90.0°
C16	C17	C18	H37	90.0°	90.0°
C16	C17	C18	H38	90.0°	90.0°
C16	C17	C18	C19	90.0°	90.0°
C17	C16	C15	H33	90.0°	90.0°
C17	C16	C15	H34	90.0°	90.0°
C17	C16	H35	H36	90.0°	90.0°
C16	C17	H37	H38	90.0°	90.0°
C16	C17	C18	H39	90.0°	90.0°
C16	C17	C18	H40	90.0°	90.0°
C17	C18	C19	H39	90.0°	90.0°
C17	C18	C19	H40	90.0°	90.0°
C18	C17	C16	H35	90.0°	90.0°
C18	C17	C16	H36	90.0°	90.0°
C18	C17	H37	H38	90.0°	90.0°
C17	C18	H39	H40	90.0°	90.0°
C17	C18	C19	H41	90.0°	90.0°
C17	C18	C19	H42	90.0°	90.0°
C17	C18	C19	H43	90.0°	90.0°
C19	C18	C17	H37	90.0°	90.0°
C19	C18	C17	H38	90.0°	90.0°
C19	C18	H39	H40	90.0°	90.0°
C18	C19	H41	H42	90.0°	90.0°
C18	C19	H41	H43	90.0°	90.0°
C18	C19	H42	H43	90.0°	90.0°
H9	C14	C15	H33	90.0°	90.0°
H9	C14	C15	H34	90.0°	90.0°
H32	C14	C15	H33	90.0°	90.0°
H32	C14	C15	H34	90.0°	90.0°
H33	C15	C16	H35	90.0°	90.0°
H33	C15	C16	H36	90.0°	90.0°
H34	C15	C16	H35	90.0°	90.0°
H34	C15	C16	H36	90.0°	90.0°
H35	C16	C17	H37	90.0°	90.0°
H35	C16	C17	H38	90.0°	90.0°
H36	C16	C17	H37	90.0°	90.0°
H36	C16	C17	H38	90.0°	90.0°
H37	C17	C18	H39	90.0°	90.0°
H37	C17	C18	H40	90.0°	90.0°
H38	C17	C18	H39	90.0°	90.0°
H38	C17	C18	H40	90.0°	90.0°
H39	C18	C19	H41	90.0°	90.0°
H39	C18	C19	H42	90.0°	90.0°
H39	C18	C19	H43	90.0°	90.0°
H40	C18	C19	H41	90.0°	90.0°
H40	C18	C19	H42	90.0°	90.0°
H40	C18	C19	H43	90.0°	90.0°
H41	C19	H42	H43	90.0°	90.0°

Release date:	2020-03-25
Definition date:	2019-08-21
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	6U2S