Summary Geometry PCM/PTM Related PDB entries

WQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.52Å
O1	C1	doub	1.21Å	1.22Å
C1	N1	sing	1.35Å	1.32Å
N1	C15	sing	1.48Å	1.48Å
N1	C3	sing	1.48Å	1.47Å
C15	C4	sing	1.53Å	1.54Å
C3	C4	sing	1.54Å	1.54Å
O2	S1	doub	1.42Å	1.43Å
C4	C14	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.53Å
C14	N2	sing	1.47Å	1.47Å
F1	C12	sing	1.35Å	1.34Å
C13	C12	doub	1.38Å	1.37Å	Aromatic
C13	C8	sing	1.38Å	1.38Å	Aromatic
S1	N2	sing	1.66Å	1.63Å
S1	C8	sing	1.76Å	1.75Å
S1	O3	doub	1.42Å	1.43Å
N2	C7	sing	1.47Å	1.48Å
C5	C6	sing	1.53Å	1.52Å
C12	C11	sing	1.39Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.53Å	1.52Å
C11	BR1	sing	1.89Å	1.90Å
C11	C10	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.09Å	1.10Å
C14	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C13	H16	sing	1.08Å	1.08Å
C5	H17	sing	1.09Å	1.10Å
C5	H18	sing	1.09Å	1.10Å
C2	CL1	sing	1.80Å	1.77Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	122.1°	120.0°
C2	C1	N1	117.7°	120.0°
C1	C2	H13	108.5°	109.5°
C1	C2	H14	108.5°	109.5°
C1	C2	CL1	113.4°	109.5°
O1	C1	N1	120.2°	120.0°
C1	N1	C15	134.8°	134.4°
C1	N1	C3	129.9°	134.5°
C15	N1	C3	95.3°	91.1°
N1	C15	C4	87.1°	86.0°
N1	C15	H7	114.7°	113.8°
N1	C15	H8	114.7°	113.9°
N1	C3	C4	87.4°	86.0°
N1	C3	H11	114.7°	113.8°
N1	C3	H12	114.7°	113.9°
C15	C4	C3	90.2°	86.8°
C15	C4	C14	112.7°	113.7°
C15	C4	C5	116.8°	113.7°
C4	C15	H7	114.7°	113.8°
C4	C15	H8	114.7°	113.7°
C3	C4	C14	110.0°	113.6°
C3	C4	C5	115.3°	113.6°
C4	C3	H11	114.7°	113.8°
C4	C3	H12	114.7°	113.8°
O2	S1	N2	107.3°	106.4°
O2	S1	C8	108.4°	106.4°
O2	S1	O3	121.2°	123.2°
C14	C4	C5	110.4°	113.0°
C4	C14	N2	116.5°	108.4°
C4	C14	H5	107.7°	109.7°
C4	C14	H6	107.7°	109.8°
C4	C5	C6	110.8°	109.4°
C4	C5	H17	109.1°	109.5°
C4	C5	H18	109.1°	109.4°
C14	N2	S1	115.8°	120.7°
C14	N2	C7	123.9°	118.6°
N2	C14	H5	107.7°	109.6°
N2	C14	H6	107.7°	109.7°
F1	C12	C13	118.0°	120.0°
F1	C12	C11	119.4°	120.0°
C12	C13	C8	118.1°	120.0°
C13	C12	C11	122.5°	119.9°
C12	C13	H16	121.0°	120.0°
C13	C8	S1	119.1°	120.0°
C13	C8	C9	120.5°	120.0°
C8	C13	H16	120.9°	120.0°
N2	S1	C8	98.8°	107.2°
N2	S1	O3	108.5°	106.4°
S1	N2	C7	120.2°	120.7°
C8	S1	O3	110.3°	106.4°
S1	C8	C9	119.6°	120.0°
N2	C7	C6	115.0°	109.2°
N2	C7	H1	108.1°	109.5°
N2	C7	H2	108.1°	109.5°
C5	C6	C7	112.8°	109.4°
C5	C6	H9	108.6°	109.5°
C5	C6	H10	108.6°	109.4°
C6	C5	H17	109.1°	109.5°
C6	C5	H18	109.2°	109.5°
C12	C11	BR1	120.6°	120.0°
C12	C11	C10	118.7°	120.0°
C8	C9	C10	120.2°	120.1°
C8	C9	H4	119.9°	120.0°
C6	C7	H1	108.1°	109.6°
C6	C7	H2	108.1°	109.5°
C7	C6	H9	108.7°	109.5°
C7	C6	H10	108.7°	109.5°
BR1	C11	C10	120.7°	120.0°
C11	C10	C9	119.7°	120.0°
C11	C10	H3	120.2°	120.0°
C9	C10	H3	120.1°	120.1°
C10	C9	H4	119.9°	119.9°
H1	C7	H2	109.5°	109.5°
H5	C14	H6	109.5°	109.6°
H7	C15	H8	109.5°	113.1°
H9	C6	H10	109.4°	109.6°
H11	C3	H12	109.5°	113.0°
H13	C2	H14	109.5°	109.5°
H13	C2	CL1	108.5°	109.4°
H14	C2	CL1	108.5°	109.5°
H17	C5	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	N1	177.9°	179.9°
C2	C1	N1	C15	6.1°	180.0°
C2	C1	N1	C3	172.4°	0.1°
C1	C2	H13	H14	118.2°	120.0°
C1	C2	H13	CL1	123.6°	120.0°
C1	C2	H14	CL1	123.6°	120.1°
O1	C1	N1	C15	175.8°	0.1°
O1	C1	N1	C3	5.7°	180.0°
O1	C1	C2	H13	122.0°	120.0°
O1	C1	C2	H14	3.2°	120.0°
O1	C1	C2	CL1	117.4°	0.1°
C1	N1	C15	C3	178.8°	180.0°
C1	N1	C15	C4	178.1°	155.8°
C1	N1	C3	C4	178.2°	155.8°
C1	N1	C15	H7	65.9°	41.6°
C1	N1	C15	H8	62.2°	90.0°
C1	N1	C3	H11	62.2°	90.0°
C1	N1	C3	H12	65.7°	41.5°
N1	C1	C2	H13	60.0°	60.1°
N1	C1	C2	H14	178.8°	59.9°
N1	C1	C2	CL1	60.6°	180.0°
N1	C15	C4	H7	116.0°	114.3°
N1	C15	C4	H8	116.0°	114.4°
C15	N1	C3	C4	0.7°	24.3°
N1	C15	C4	C14	112.5°	137.7°
N1	C15	C4	C5	118.1°	91.0°
N1	C15	H7	H8	130.7°	132.0°
C15	N1	C3	H11	116.7°	90.0°
C15	N1	C3	H12	115.3°	138.6°
N1	C3	C4	H11	116.0°	114.2°
N1	C3	C4	H12	116.0°	114.4°
N1	C3	C4	C14	115.0°	137.8°
N1	C3	C4	C5	119.3°	91.2°
C3	N1	C15	H7	115.3°	138.5°
C3	N1	C15	H8	116.7°	89.9°
N1	C3	H11	H12	130.5°	131.9°
C15	C4	C3	C14	114.3°	114.5°
C15	C4	C3	C5	120.0°	114.5°
C15	C4	C14	C5	132.6°	131.6°
C15	C4	C14	N2	168.8°	177.7°
C15	C4	C5	C6	169.8°	171.2°
C15	C4	C14	H5	70.1°	58.0°
C15	C4	C14	H6	47.8°	62.5°
C4	C15	H7	H8	130.7°	131.7°
C15	C4	C3	H11	116.7°	90.9°
C15	C4	C3	H12	115.3°	137.8°
C15	C4	C5	H17	69.9°	51.2°
C15	C4	C5	H18	49.6°	68.8°
C3	C4	C14	C5	128.4°	131.2°
C3	C4	C14	N2	92.2°	80.6°
C3	C4	C5	C6	65.8°	74.0°
C3	C4	C14	H5	28.9°	39.1°
C3	C4	C14	H6	146.8°	159.6°
C3	C4	C15	H7	115.3°	137.6°
C3	C4	C15	H8	116.6°	91.0°
C4	C3	H11	H12	130.5°	131.8°
C3	C4	C5	H17	174.0°	46.0°
C3	C4	C5	H18	54.4°	166.0°
O2	S1	N2	C14	25.7°	23.5°
O2	S1	C8	C13	7.3°	23.2°
O2	S1	N2	C8	112.5°	113.6°
O2	S1	N2	O3	132.5°	133.0°
O2	S1	C8	O3	134.8°	133.0°
O2	S1	N2	C7	150.1°	156.4°
O2	S1	C8	C9	177.5°	156.4°
C4	C14	N2	H5	121.0°	119.8°
C4	C14	N2	H6	121.0°	119.9°
C4	C14	N2	S1	163.1°	128.6°
C4	C14	N2	C7	12.4°	51.3°
C14	C4	C5	C6	59.6°	57.2°
C4	C14	H5	H6	116.8°	120.6°
C14	C4	C15	H7	3.4°	108.0°
C14	C4	C15	H8	131.5°	23.3°
C14	C4	C3	H11	128.9°	23.6°
C14	C4	C3	H12	1.0°	107.8°
C14	C4	C5	H17	60.6°	177.2°
C14	C4	C5	H18	179.9°	62.7°
C5	C4	C14	N2	36.2°	50.7°
C4	C5	C6	H17	120.2°	120.0°
C4	C5	C6	H18	120.2°	119.9°
C4	C5	C6	C7	58.6°	59.0°
C5	C4	C14	H5	157.3°	170.4°
C5	C4	C14	H6	84.8°	69.1°
C5	C4	C15	H7	126.0°	23.2°
C5	C4	C15	H8	2.1°	154.6°
C4	C5	C6	H9	179.1°	60.9°
C4	C5	C6	H10	62.0°	179.0°
C5	C4	C3	H11	3.3°	154.6°
C5	C4	C3	H12	124.6°	23.2°
C4	C5	H17	H18	119.4°	120.0°
C14	N2	S1	C7	175.8°	179.9°
C14	N2	S1	C8	86.8°	90.0°
C14	N2	S1	O3	158.2°	156.5°
C14	N2	C7	C6	10.1°	55.4°
C14	N2	C7	H1	130.9°	64.6°
C14	N2	C7	H2	110.7°	175.3°
N2	C14	H5	H6	116.8°	120.4°
F1	C12	C13	C11	178.1°	180.0°
F1	C12	C13	C8	176.8°	180.0°
F1	C12	C11	BR1	1.2°	0.0°
F1	C12	C11	C10	179.2°	180.0°
F1	C12	C13	H16	3.2°	0.0°
C12	C13	C8	H16	180.0°	180.0°
C12	C13	C8	S1	175.4°	179.7°
C12	C13	C8	C9	5.4°	0.1°
C13	C12	C11	BR1	179.2°	180.0°
C13	C12	C11	C10	1.1°	0.0°
C13	C8	S1	N2	104.3°	90.3°
C13	C8	S1	C9	170.2°	179.6°
C13	C8	S1	O3	142.2°	156.2°
C8	C13	C12	C11	1.3°	0.0°
C13	C8	C9	C10	7.1°	0.1°
C13	C8	C9	H4	172.9°	180.0°
N2	S1	C8	O3	113.5°	113.5°
N2	S1	C8	C9	65.8°	90.0°
S1	N2	C7	C6	165.3°	124.5°
S1	N2	C7	H1	44.5°	115.5°
S1	N2	C7	H2	73.9°	4.6°
S1	N2	C14	H5	42.1°	8.8°
S1	N2	C14	H6	75.9°	111.5°
C8	S1	N2	C7	97.4°	90.1°
S1	C8	C9	C10	177.1°	179.7°
S1	C8	C9	H4	2.9°	0.4°
S1	C8	C13	H16	4.6°	0.4°
O3	S1	N2	C7	17.6°	23.4°
O3	S1	C8	C9	47.7°	23.4°
N2	C7	C6	C5	32.7°	56.5°
N2	C7	C6	H1	120.8°	119.9°
N2	C7	C6	H2	120.8°	119.9°
N2	C7	H1	H2	117.5°	120.1°
C7	N2	C14	H5	133.5°	171.1°
C7	N2	C14	H6	108.6°	68.5°
N2	C7	C6	H9	153.2°	63.4°
N2	C7	C6	H10	87.8°	176.4°
C5	C6	C7	H9	120.5°	119.9°
C5	C6	C7	H10	120.5°	119.9°
C5	C6	C7	H1	153.5°	63.4°
C5	C6	C7	H2	88.1°	176.4°
C5	C6	H9	H10	118.5°	120.0°
C6	C5	H17	H18	119.4°	120.1°
C12	C11	BR1	C10	179.6°	180.0°
C12	C11	C10	C9	0.5°	0.0°
C12	C11	C10	H3	179.5°	180.0°
C11	C12	C13	H16	178.7°	180.0°
C8	C9	C10	C11	4.6°	0.1°
C8	C9	C10	H4	180.0°	179.9°
C8	C9	C10	H3	175.4°	180.0°
C9	C8	C13	H16	174.7°	180.0°
C6	C7	H1	H2	117.5°	120.2°
C7	C6	H9	H10	118.5°	120.1°
C7	C6	C5	H17	61.6°	179.0°
C7	C6	C5	H18	178.8°	60.9°
BR1	C11	C10	C9	179.1°	180.0°
BR1	C11	C10	H3	0.9°	0.0°
C11	C10	C9	H3	180.0°	180.0°
C11	C10	C9	H4	175.4°	180.0°
H1	C7	C6	H9	86.0°	176.6°
H1	C7	C6	H10	33.0°	56.5°
H2	C7	C6	H9	32.4°	56.5°
H2	C7	C6	H10	151.4°	63.7°
H3	C10	C9	H4	4.6°	0.0°
H9	C6	C5	H17	58.9°	59.1°
H9	C6	C5	H18	60.7°	179.2°
H10	C6	C5	H17	177.8°	61.0°
H10	C6	C5	H18	58.2°	59.1°
H13	C2	H14	CL1	118.2°	120.0°

Release date:	2025-04-23
Definition date:	2023-10-10
Last modified:	2025-04-18
Release status:	REL
Processing site:	PDBE
Derived from:	8QS9