Summary Geometry PCM/PTM Related PDB entries

A1JS4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	1.21Å	1.21Å
O1	C1	sing	1.35Å	1.20Å
C1	C2	sing	1.47Å	1.45Å
C2	C3	doub	1.37Å	1.35Å	Aromatic
C2	C5	sing	1.46Å	1.40Å	Aromatic
C3	O3	sing	1.34Å	1.36Å	Aromatic
C5	C6	sing	1.50Å	1.50Å
C5	C4	doub	1.34Å	1.34Å	Aromatic
C6	C7	sing	1.53Å	1.52Å
O3	C4	sing	1.34Å	1.37Å	Aromatic
C4	C15	sing	1.51Å	1.48Å
C7	C8	sing	1.54Å	1.50Å
C8	C15	sing	1.53Å	1.53Å
C8	C9	sing	1.51Å	1.51Å
CL1	C14	sing	1.74Å	1.74Å
C9	C14	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
F1	C10	sing	1.35Å	1.34Å
C14	C13	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.39Å	1.37Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C15	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
O1	H9	sing	0.97Å	0.95Å
C3	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O1	120.7°	120.1°
O2	C1	C2	118.3°	120.0°
O1	C1	C2	121.0°	120.0°
C1	O1	H9	109.5°	116.9°
C1	C2	C3	124.7°	127.4°
C1	C2	C5	128.5°	127.3°
C3	C2	C5	106.8°	105.3°
C2	C3	O3	109.8°	108.5°
C2	C3	H10	125.2°	125.7°
C2	C5	C6	130.2°	128.5°
C2	C5	C4	107.1°	106.5°
C3	O3	C4	106.2°	110.9°
O3	C3	H10	125.1°	125.8°
C6	C5	C4	122.7°	125.0°
C5	C6	C7	110.6°	108.3°
C5	C6	H6	109.2°	109.7°
C5	C6	H7	109.2°	109.7°
C5	C4	O3	110.1°	108.9°
C5	C4	C15	126.3°	123.6°
C6	C7	C8	111.5°	109.4°
C7	C6	H6	109.2°	109.7°
C7	C6	H7	109.2°	109.7°
C6	C7	H11	108.9°	109.5°
C6	C7	H12	108.9°	109.5°
O3	C4	C15	123.6°	127.5°
C4	C15	C8	107.1°	108.6°
C4	C15	H1	110.1°	109.7°
C4	C15	H2	110.0°	109.7°
C7	C8	C15	110.5°	109.3°
C7	C8	C9	111.0°	109.7°
C7	C8	H8	107.2°	109.4°
C8	C7	H11	109.0°	109.4°
C8	C7	H12	109.0°	109.4°
C15	C8	C9	113.8°	109.4°
C8	C15	H1	110.0°	109.6°
C8	C15	H2	110.0°	109.6°
C15	C8	H8	106.9°	109.4°
C8	C9	C14	120.7°	120.0°
C8	C9	C10	121.2°	120.0°
C9	C8	H8	107.1°	109.5°
CL1	C14	C9	121.5°	120.0°
CL1	C14	C13	118.0°	120.0°
C14	C9	C10	118.0°	120.0°
C9	C14	C13	120.6°	120.0°
C9	C10	F1	119.9°	120.0°
C9	C10	C11	122.2°	120.0°
F1	C10	C11	118.0°	120.0°
C14	C13	C12	119.7°	120.1°
C14	C13	H3	120.2°	120.0°
C10	C11	C12	118.6°	120.0°
C10	C11	H5	120.7°	119.9°
C13	C12	C11	121.0°	120.0°
C12	C13	H3	120.2°	119.9°
C13	C12	H4	119.5°	120.0°
C11	C12	H4	119.5°	119.9°
C12	C11	H5	120.7°	120.1°
H1	C15	H2	109.5°	109.6°
H6	C6	H7	109.5°	109.8°
H11	C7	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O1	C2	178.6°	180.0°
O2	C1	C2	C3	42.9°	180.0°
O2	C1	C2	C5	136.9°	0.0°
O2	C1	O1	H9	0.0°	0.0°
O1	C1	C2	C3	135.6°	0.1°
O1	C1	C2	C5	44.5°	180.0°
C1	C2	C3	C5	179.9°	179.9°
C1	C2	C3	O3	180.0°	179.9°
C1	C2	C5	C6	0.4°	0.2°
C1	C2	C5	C4	179.9°	179.9°
C2	C1	O1	H9	178.6°	180.0°
C1	C2	C3	H10	0.0°	0.0°
C2	C3	O3	H10	180.0°	180.0°
C3	C2	C5	C6	179.7°	179.9°
C3	C2	C5	C4	0.2°	0.0°
C2	C3	O3	C4	0.0°	0.0°
C5	C2	C3	O3	0.1°	0.0°
C2	C5	C6	C4	179.4°	179.9°
C2	C5	C6	C7	170.0°	163.7°
C2	C5	C4	O3	0.3°	0.0°
C2	C5	C4	C15	179.5°	180.0°
C2	C5	C6	H6	69.8°	76.6°
C2	C5	C6	H7	49.9°	44.0°
C5	C2	C3	H10	179.9°	180.0°
C3	O3	C4	C5	0.2°	0.0°
C3	O3	C4	C15	179.5°	180.0°
C5	C6	C7	H6	120.2°	119.7°
C5	C6	C7	H7	120.2°	119.7°
C6	C5	C4	O3	179.8°	179.9°
C6	C5	C4	C15	0.9°	0.1°
C5	C6	C7	C8	41.6°	49.3°
C5	C6	H6	H7	119.5°	120.5°
C5	C6	C7	H11	161.9°	169.2°
C5	C6	C7	H12	78.7°	70.7°
C4	C5	C6	C7	9.4°	16.2°
C5	C4	O3	C15	179.3°	180.0°
C5	C4	C15	C8	20.1°	17.0°
C5	C4	C15	H1	99.5°	102.8°
C5	C4	C15	H2	139.7°	136.8°
C4	C5	C6	H6	110.8°	103.5°
C4	C5	C6	H7	129.5°	135.9°
C6	C7	C8	H11	120.3°	120.0°
C6	C7	C8	H12	120.3°	120.0°
C6	C7	C8	C15	65.6°	69.8°
C6	C7	C8	C9	167.2°	170.2°
C7	C6	H6	H7	119.5°	120.6°
C6	C7	C8	H8	50.5°	50.1°
C6	C7	H11	H12	119.0°	120.1°
O3	C4	C15	C8	159.1°	163.0°
O3	C4	C15	H1	81.3°	77.2°
O3	C4	C15	H2	39.5°	43.2°
C4	O3	C3	H10	180.0°	180.0°
C4	C15	C8	C7	51.5°	50.1°
C4	C15	C8	H1	119.6°	119.8°
C4	C15	C8	H2	119.6°	119.8°
C4	C15	C8	C9	177.1°	170.3°
C4	C15	H1	H2	121.1°	120.5°
C4	C15	C8	H8	64.8°	69.7°
C7	C8	C15	C9	125.6°	120.2°
C7	C8	C15	H8	116.4°	119.8°
C7	C8	C9	H8	116.8°	120.1°
C7	C8	C9	C14	126.7°	120.0°
C7	C8	C9	C10	50.6°	60.0°
C7	C8	C15	H1	68.1°	69.7°
C7	C8	C15	H2	171.1°	169.9°
C8	C7	C6	H6	78.5°	70.4°
C8	C7	C6	H7	161.8°	169.0°
C8	C7	H11	H12	119.1°	119.9°
C15	C8	C9	H8	117.9°	119.9°
C15	C8	C9	C14	108.1°	120.0°
C15	C8	C9	C10	74.7°	59.9°
C8	C15	H1	H2	121.1°	120.4°
C15	C8	C7	H11	174.1°	170.3°
C15	C8	C7	H12	54.6°	50.3°
C8	C9	C14	CL1	2.2°	0.3°
C8	C9	C14	C10	177.3°	179.9°
C8	C9	C10	F1	1.9°	0.1°
C8	C9	C14	C13	178.7°	180.0°
C8	C9	C10	C11	178.5°	180.0°
C9	C8	C15	H1	57.5°	50.5°
C9	C8	C15	H2	63.3°	69.9°
C9	C8	C7	H11	47.0°	50.2°
C9	C8	C7	H12	72.5°	69.8°
CL1	C14	C9	C13	179.1°	179.7°
CL1	C14	C9	C10	179.5°	179.8°
CL1	C14	C13	C12	179.9°	179.7°
CL1	C14	C13	H3	0.1°	0.3°
C14	C9	C10	F1	179.2°	180.0°
C14	C9	C10	C11	1.2°	0.1°
C9	C14	C13	C12	0.8°	0.0°
C9	C14	C13	H3	179.3°	180.0°
C14	C9	C8	H8	9.9°	0.1°
C9	C10	F1	C11	179.6°	179.9°
C10	C9	C14	C13	1.3°	0.0°
C9	C10	C11	C12	0.5°	0.1°
C9	C10	C11	H5	179.5°	180.0°
C10	C9	C8	H8	167.4°	179.9°
F1	C10	C11	C12	180.0°	180.0°
F1	C10	C11	H5	0.1°	0.1°
C14	C13	C12	H3	180.0°	179.9°
C14	C13	C12	C11	0.0°	0.0°
C14	C13	C12	H4	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H5	180.0°	179.9°
C10	C11	C12	H4	179.9°	179.9°
C13	C12	C11	H4	180.0°	180.0°
C13	C12	C11	H5	179.9°	180.0°
C11	C12	C13	H3	180.0°	180.0°
H1	C15	C8	H8	175.6°	170.5°
H2	C15	C8	H8	54.8°	50.1°
H3	C13	C12	H4	0.0°	0.0°
H4	C12	C11	H5	0.1°	0.0°
H6	C6	C7	H11	41.7°	49.5°
H6	C6	C7	H12	161.1°	169.6°
H7	C6	C7	H11	77.9°	71.1°
H7	C6	C7	H12	41.5°	49.0°
H8	C8	C7	H11	69.8°	69.9°
H8	C8	C7	H12	170.8°	170.1°

Release date:	2026-05-27
Definition date:	2025-10-22
Last modified:	2026-05-22
Release status:	REL
Processing site:	PDBE
Derived from:	9T1V