QYP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.52Å
C1	C3	sing	1.53Å	1.51Å
C1	C4	sing	1.53Å	1.54Å
C1	C5	sing	1.51Å	1.54Å
C2	C6	doub	1.39Å	1.40Å	Aromatic
C2	C7	sing	1.38Å	1.40Å	Aromatic
C3	C8	sing	1.51Å	1.50Å
C4	C9	sing	1.53Å	1.55Å
C5	O10	doub	1.21Å	1.28Å
C5	O11	sing	1.34Å	1.26Å
C6	N12	sing	1.40Å	1.42Å
C8	N12	sing	1.34Å	1.39Å
C6	C13	sing	1.39Å	1.39Å	Aromatic
C7	C14	doub	1.38Å	1.37Å	Aromatic
C8	O15	doub	1.21Å	1.24Å
C9	C16	sing	1.53Å	1.55Å
C13	C17	doub	1.38Å	1.37Å	Aromatic
C14	C17	sing	1.38Å	1.38Å	Aromatic
C16	C19	sing	1.53Å	1.53Å
C19	C20	sing	1.53Å	1.51Å
C20	C21	sing	1.53Å	1.51Å
C13	H31	sing	1.08Å	1.08Å
C16	H32	sing	1.09Å	1.10Å
C16	H33	sing	1.09Å	1.10Å
C17	H34	sing	1.08Å	1.08Å
C19	H36	sing	1.09Å	1.10Å
C19	H35	sing	1.09Å	1.10Å
C20	H38	sing	1.09Å	1.10Å
C20	H37	sing	1.09Å	1.10Å
C21	H39	sing	1.09Å	1.10Å
C21	H41	sing	1.09Å	1.10Å
C21	H40	sing	1.09Å	1.10Å
C3	H23	sing	1.09Å	1.10Å
C3	H22	sing	1.09Å	1.10Å
C4	H25	sing	1.09Å	1.10Å
C4	H24	sing	1.09Å	1.10Å
C7	H26	sing	1.08Å	1.08Å
C9	H28	sing	1.09Å	1.10Å
C9	H27	sing	1.09Å	1.10Å
O11	H1	sing	0.97Å	0.95Å
N12	H30	sing	0.97Å	1.00Å
BR18	C14	sing	1.89Å	1.85Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	108.7°	109.7°
C2	C1	C4	115.2°	109.4°
C2	C1	C5	103.6°	109.4°
C1	C2	C6	120.4°	120.1°
C1	C2	C7	123.4°	120.0°
C3	C1	C4	109.2°	109.5°
C3	C1	C5	110.9°	109.5°
C1	C3	C8	118.8°	109.8°
C1	C3	H23	107.1°	109.4°
C1	C3	H22	107.1°	109.4°
C4	C1	C5	109.1°	109.4°
C1	C4	C9	117.1°	109.5°
C1	C4	H25	107.6°	109.4°
C1	C4	H24	107.5°	109.5°
C1	C5	O10	123.0°	120.0°
C1	C5	O11	118.8°	120.0°
C6	C2	C7	116.1°	120.0°
C2	C6	N12	122.4°	120.2°
C2	C6	C13	121.4°	119.9°
C2	C7	C14	122.8°	120.0°
C2	C7	H26	118.6°	120.0°
C3	C8	N12	116.4°	120.6°
C3	C8	O15	123.8°	119.7°
C8	C3	H23	107.1°	109.4°
C8	C3	H22	107.1°	109.4°
C4	C9	C16	112.7°	109.5°
C9	C4	H25	107.5°	109.5°
C9	C4	H24	107.5°	109.5°
C4	C9	H28	108.7°	109.5°
C4	C9	H27	108.6°	109.5°
O10	C5	O11	117.8°	120.0°
C5	O11	H1	109.5°	117.0°
C6	N12	C8	120.7°	120.7°
N12	C6	C13	116.2°	119.9°
C6	N12	H30	119.6°	119.7°
N12	C8	O15	119.7°	119.7°
C8	N12	H30	119.7°	119.7°
C6	C13	C17	119.8°	120.0°
C6	C13	H31	120.1°	120.0°
C7	C14	C17	118.8°	120.1°
C14	C7	H26	118.6°	120.0°
C7	C14	BR18	121.2°	119.9°
C9	C16	C19	110.9°	109.5°
C9	C16	H32	109.1°	109.5°
C9	C16	H33	109.1°	109.4°
C16	C9	H28	108.7°	109.5°
C16	C9	H27	108.7°	109.4°
C13	C17	C14	121.0°	120.1°
C17	C13	H31	120.1°	120.0°
C13	C17	H34	119.5°	120.0°
C14	C17	H34	119.5°	119.9°
C17	C14	BR18	119.9°	120.0°
C16	C19	C20	112.3°	109.5°
C19	C16	H32	109.1°	109.5°
C19	C16	H33	109.1°	109.5°
C16	C19	H36	108.7°	109.5°
C16	C19	H35	108.8°	109.5°
C19	C20	C21	113.8°	109.5°
C20	C19	H36	108.8°	109.4°
C20	C19	H35	108.8°	109.5°
C19	C20	H38	108.4°	109.4°
C19	C20	H37	108.4°	109.5°
C21	C20	H38	108.4°	109.5°
C21	C20	H37	108.4°	109.5°
C20	C21	H39	109.5°	109.5°
C20	C21	H41	109.5°	109.5°
C20	C21	H40	109.5°	109.5°
H32	C16	H33	109.5°	109.4°
H36	C19	H35	109.5°	109.4°
H38	C20	H37	109.5°	109.4°
H39	C21	H41	109.5°	109.5°
H39	C21	H40	109.4°	109.5°
H41	C21	H40	109.4°	109.4°
H23	C3	H22	109.5°	109.4°
H25	C4	H24	109.5°	109.4°
H28	C9	H27	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	126.5°	120.1°
C2	C1	C3	C5	113.2°	120.1°
C2	C1	C4	C5	116.0°	119.9°
C1	C2	C6	C7	176.4°	179.4°
C2	C1	C3	C8	41.5°	48.3°
C2	C1	C4	C9	77.2°	180.0°
C2	C1	C5	O10	73.3°	120.0°
C2	C1	C5	O11	99.3°	60.0°
C1	C2	C6	N12	2.8°	1.2°
C1	C2	C6	C13	177.1°	179.2°
C1	C2	C7	C14	176.7°	179.7°
C2	C1	C3	H23	79.8°	168.3°
C2	C1	C3	H22	162.8°	71.9°
C2	C1	C4	H25	43.9°	60.0°
C2	C1	C4	H24	161.7°	59.9°
C1	C2	C7	H26	3.2°	0.6°
C3	C1	C4	C5	121.4°	119.9°
C3	C1	C2	C6	27.2°	33.1°
C3	C1	C2	C7	156.7°	147.6°
C1	C3	C8	H23	121.3°	120.1°
C1	C3	C8	H22	121.3°	120.1°
C3	C1	C4	C9	45.4°	59.8°
C3	C1	C5	O10	170.3°	119.8°
C3	C1	C5	O11	17.1°	60.2°
C1	C3	C8	N12	31.8°	37.8°
C1	C3	C8	O15	151.6°	142.2°
C1	C3	H23	H22	115.8°	119.8°
C3	C1	C4	H25	166.5°	60.2°
C3	C1	C4	H24	75.6°	179.8°
C4	C1	C2	C6	150.1°	87.0°
C4	C1	C2	C7	33.8°	92.3°
C4	C1	C3	C8	168.0°	71.8°
C1	C4	C9	H25	121.1°	120.0°
C1	C4	C9	H24	121.1°	120.0°
C4	C1	C5	O10	49.9°	0.1°
C4	C1	C5	O11	137.5°	179.9°
C1	C4	C9	C16	62.1°	180.0°
C4	C1	C3	H23	46.7°	48.2°
C4	C1	C3	H22	70.7°	168.0°
C1	C4	H25	H24	116.6°	120.0°
C1	C4	C9	H28	177.4°	60.0°
C1	C4	C9	H27	58.4°	60.0°
C5	C1	C2	C6	90.7°	153.1°
C5	C1	C2	C7	85.3°	27.5°
C5	C1	C3	C8	71.7°	168.3°
C5	C1	C4	C9	166.9°	60.1°
C1	C5	O10	O11	172.6°	180.0°
C5	C1	C3	H23	167.0°	71.6°
C5	C1	C3	H22	49.6°	48.2°
C5	C1	C4	H25	72.1°	179.9°
C5	C1	C4	H24	45.8°	59.9°
C1	C5	O11	H1	173.0°	180.0°
C2	C6	N12	C13	179.9°	179.6°
C2	C6	N12	C8	10.5°	14.2°
C6	C2	C7	C14	0.5°	0.4°
C2	C6	C13	C17	1.4°	0.5°
C2	C6	C13	H31	178.6°	179.8°
C6	C2	C7	H26	179.5°	179.9°
C2	C6	N12	H30	169.5°	165.9°
C7	C2	C6	N12	179.2°	179.4°
C7	C2	C6	C13	0.7°	0.2°
C2	C7	C14	H26	180.0°	179.7°
C2	C7	C14	C17	0.9°	0.6°
C2	C7	C14	BR18	179.9°	179.9°
C3	C8	N12	C6	4.0°	5.8°
C3	C8	N12	O15	176.7°	180.0°
C8	C3	H23	H22	115.8°	119.9°
C3	C8	N12	H30	176.0°	174.1°
C4	C9	C16	H28	120.5°	120.1°
C4	C9	C16	H27	120.5°	120.0°
C4	C9	C16	C19	165.3°	180.0°
C4	C9	C16	H32	74.4°	59.9°
C4	C9	C16	H33	45.1°	60.0°
C9	C4	H25	H24	116.6°	120.0°
C4	C9	H28	H27	118.5°	120.0°
O10	C5	O11	H1	0.0°	0.0°
C6	N12	C8	H30	180.0°	179.9°
C6	N12	C8	O15	179.3°	174.2°
N12	C6	C13	C17	178.5°	179.1°
N12	C6	C13	H31	1.5°	0.7°
C8	N12	C6	C13	169.6°	165.4°
N12	C8	C3	H23	89.5°	157.9°
N12	C8	C3	H22	153.1°	82.3°
C6	C13	C17	H31	180.0°	179.8°
C6	C13	C17	C14	1.8°	0.2°
C6	C13	C17	H34	178.3°	179.8°
C13	C6	N12	H30	10.4°	14.6°
C7	C14	C17	C13	1.5°	0.3°
C7	C14	C17	BR18	179.2°	179.5°
C7	C14	C17	H34	178.5°	179.7°
O15	C8	C3	H23	87.1°	22.1°
O15	C8	C3	H22	30.3°	97.7°
O15	C8	N12	H30	0.7°	5.8°
C9	C16	C19	H32	120.2°	120.0°
C9	C16	C19	H33	120.2°	120.0°
C9	C16	C19	C20	170.2°	180.0°
C9	C16	H32	H33	119.3°	119.9°
C9	C16	C19	H36	69.4°	60.0°
C9	C16	C19	H35	49.7°	60.0°
C16	C9	C4	H25	59.0°	60.0°
C16	C9	C4	H24	176.8°	60.0°
C16	C9	H28	H27	118.5°	119.9°
C13	C17	C14	H34	180.0°	180.0°
C13	C17	C14	BR18	179.3°	179.8°
C14	C17	C13	H31	178.2°	180.0°
C17	C14	C7	H26	179.1°	179.7°
C16	C19	C20	H36	120.4°	120.0°
C16	C19	C20	H35	120.4°	120.1°
C16	C19	C20	C21	62.7°	180.0°
C19	C16	H32	H33	119.4°	120.0°
C16	C19	H36	H35	118.7°	120.0°
C16	C19	C20	H38	176.6°	60.0°
C16	C19	C20	H37	57.9°	59.9°
C19	C16	C9	H28	44.8°	59.9°
C19	C16	C9	H27	74.2°	60.0°
C19	C20	C21	H38	120.7°	120.0°
C19	C20	C21	H37	120.6°	120.0°
C20	C19	C16	H32	50.0°	60.0°
C20	C19	C16	H33	69.6°	60.0°
C20	C19	H36	H35	118.7°	120.0°
C19	C20	H38	H37	118.0°	120.0°
C19	C20	C21	H39	180.0°	180.0°
C19	C20	C21	H41	60.0°	60.0°
C19	C20	C21	H40	60.0°	60.0°
C21	C20	C19	H36	57.7°	60.0°
C21	C20	C19	H35	176.8°	59.9°
C21	C20	H38	H37	118.0°	120.0°
C20	C21	H39	H41	120.0°	120.0°
C20	C21	H39	H40	120.0°	120.0°
C20	C21	H41	H40	120.0°	120.0°
H31	C13	C17	H34	1.7°	0.0°
H32	C16	C19	H36	170.4°	60.0°
H32	C16	C19	H35	70.5°	180.0°
H32	C16	C9	H28	165.1°	180.0°
H32	C16	C9	H27	46.0°	60.1°
H33	C16	C19	H36	50.8°	180.0°
H33	C16	C19	H35	169.9°	60.0°
H33	C16	C9	H28	75.4°	60.1°
H33	C16	C9	H27	165.6°	NaN°
H34	C17	C14	BR18	0.7°	0.2°
H36	C19	C20	H38	63.0°	180.0°
H36	C19	C20	H37	178.3°	60.1°
H35	C19	C20	H38	56.1°	60.1°
H35	C19	C20	H37	62.5°	180.0°
H38	C20	C21	H39	59.3°	60.0°
H38	C20	C21	H41	179.4°	180.0°
H38	C20	C21	H40	60.7°	60.0°
H37	C20	C21	H39	59.4°	60.0°
H37	C20	C21	H41	60.6°	60.0°
H37	C20	C21	H40	179.4°	180.0°
H39	C21	H41	H40	120.0°	120.0°
H25	C4	C9	H28	61.5°	60.0°
H25	C4	C9	H27	179.5°	180.0°
H24	C4	C9	H28	56.3°	180.0°
H24	C4	C9	H27	62.7°	60.0°
H26	C7	C14	BR18	0.1°	0.2°

Release date:	2023-06-14
Definition date:	2023-05-08
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FXA