Summary Geometry PCM/PTM Related PDB entries

A1JS0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C14	C12	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C12	CL13	sing	1.74Å	1.73Å
C12	C11	doub	1.38Å	1.40Å	Aromatic
C17	C11	sing	1.38Å	1.38Å	Aromatic
C17	BR18	sing	1.89Å	1.89Å
C11	C10	sing	1.51Å	1.52Å
C19	C10	sing	1.53Å	1.53Å
C19	C6	sing	1.51Å	1.48Å
C10	C9	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.53Å
C6	O5	sing	1.34Å	1.37Å	Aromatic
C6	C7	doub	1.35Å	1.34Å	Aromatic
O5	C4	sing	1.34Å	1.37Å	Aromatic
C7	C8	sing	1.50Å	1.52Å
C7	C3	sing	1.46Å	1.46Å	Aromatic
C4	C3	doub	1.37Å	1.35Å	Aromatic
C3	C2	sing	1.47Å	1.51Å
C2	O1	doub	1.21Å	1.25Å
C2	O20	sing	1.35Å	1.24Å
C4	H4	sing	1.08Å	1.08Å
C8	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C9	H9B	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C19	H19A	sing	1.09Å	1.10Å
C19	H19B	sing	1.09Å	1.10Å
O20	H3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C16	119.9°	120.0°
C15	C14	C12	119.4°	120.0°
C14	C15	H15	120.0°	120.0°
C15	C14	H14	120.3°	120.0°
C15	C16	C17	119.3°	120.1°
C16	C15	H15	120.1°	120.0°
C15	C16	H16	120.3°	120.0°
C14	C12	CL13	116.7°	120.0°
C14	C12	C11	122.6°	120.0°
C12	C14	H14	120.3°	120.0°
C16	C17	C11	123.1°	119.9°
C16	C17	BR18	117.3°	120.0°
C17	C16	H16	120.4°	120.0°
CL13	C12	C11	120.6°	120.0°
C12	C11	C17	115.7°	120.0°
C12	C11	C10	123.6°	120.0°
C11	C17	BR18	119.6°	120.0°
C17	C11	C10	120.5°	120.0°
C11	C10	C19	115.2°	109.4°
C11	C10	C9	113.3°	109.5°
C11	C10	H10	106.1°	109.5°
C10	C19	C6	108.3°	108.5°
C19	C10	C9	109.5°	109.7°
C19	C10	H10	106.0°	109.2°
C10	C19	H19A	109.8°	109.6°
C10	C19	H19B	109.7°	109.7°
C19	C6	O5	120.2°	127.6°
C19	C6	C7	128.2°	123.6°
C6	C19	H19A	109.8°	109.3°
C6	C19	H19B	109.8°	109.8°
C10	C9	C8	112.4°	109.4°
C9	C10	H10	106.0°	109.5°
C10	C9	H9B	108.7°	109.5°
C10	C9	H9A	108.7°	109.5°
C9	C8	C7	108.9°	108.4°
C9	C8	H1	109.6°	109.7°
C9	C8	H2	109.6°	109.8°
C8	C9	H9B	108.7°	109.6°
C8	C9	H9A	108.7°	109.4°
O5	C6	C7	111.4°	108.8°
C6	O5	C4	106.2°	111.0°
C6	C7	C8	121.3°	124.9°
C6	C7	C3	105.8°	106.5°
O5	C4	C3	110.9°	108.4°
O5	C4	H4	124.5°	125.8°
C8	C7	C3	132.8°	128.6°
C7	C8	H1	109.6°	109.7°
C7	C8	H2	109.6°	109.6°
C7	C3	C4	105.7°	105.3°
C7	C3	C2	131.8°	127.3°
C4	C3	C2	122.4°	127.4°
C3	C4	H4	124.6°	125.8°
C3	C2	O1	117.2°	120.0°
C3	C2	O20	117.6°	120.0°
O1	C2	O20	125.2°	120.0°
C2	O20	H3	109.5°	117.0°
H1	C8	H2	109.4°	109.7°
H9B	C9	H9A	109.5°	109.5°
H19A	C19	H19B	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C16	H15	180.0°	179.8°
C15	C14	C12	H14	180.0°	180.0°
C14	C15	C16	C17	0.5°	0.1°
C15	C14	C12	CL13	174.3°	179.9°
C15	C14	C12	C11	1.4°	0.0°
C14	C15	C16	H16	179.5°	180.0°
C16	C15	C14	C12	0.6°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C11	1.0°	0.1°
C15	C16	C17	BR18	176.2°	180.0°
C16	C15	C14	H14	179.3°	180.0°
C14	C12	CL13	C11	175.7°	180.0°
C14	C12	C11	C17	1.8°	0.0°
C14	C12	C11	C10	172.1°	179.9°
C12	C14	C15	H15	179.3°	179.8°
C16	C17	C11	C12	1.6°	0.1°
C16	C17	C11	BR18	177.2°	179.9°
C16	C17	C11	C10	172.5°	180.0°
C17	C16	C15	H15	179.5°	179.7°
CL13	C12	C11	C17	173.6°	179.9°
CL13	C12	C11	C10	12.4°	0.0°
CL13	C12	C14	H14	5.8°	0.0°
C12	C11	C17	C10	174.1°	179.9°
C12	C11	C17	BR18	175.6°	180.0°
C12	C11	C10	C19	83.4°	60.4°
C12	C11	C10	C9	43.7°	59.9°
C12	C11	C10	H10	159.6°	179.9°
C11	C12	C14	H14	178.6°	180.0°
C17	C11	C10	C19	103.0°	119.7°
C17	C11	C10	C9	129.9°	120.0°
C17	C11	C10	H10	14.0°	0.0°
C11	C17	C16	H16	179.0°	180.0°
BR18	C17	C11	C10	10.3°	0.1°
BR18	C17	C16	H16	3.8°	0.0°
C11	C10	C19	C9	129.0°	120.1°
C11	C10	C19	H10	117.0°	119.8°
C11	C10	C19	C6	173.9°	170.0°
C11	C10	C9	H10	116.0°	120.0°
C11	C10	C9	C8	163.2°	170.2°
C11	C10	C9	H9B	76.4°	50.1°
C11	C10	C9	H9A	42.7°	70.0°
C11	C10	C19	H19A	66.3°	50.7°
C11	C10	C19	H19B	54.1°	70.0°
C10	C19	C6	H19A	119.8°	119.5°
C10	C19	C6	H19B	119.8°	119.9°
C19	C10	C9	H10	114.0°	119.9°
C19	C10	C9	C8	66.8°	69.7°
C10	C19	C6	O5	165.7°	163.1°
C10	C19	C6	C7	8.6°	16.5°
C19	C10	C9	H9B	53.6°	170.2°
C19	C10	C9	H9A	172.8°	50.1°
C10	C19	H19A	H19B	120.5°	120.6°
C6	C19	C10	C9	44.9°	49.9°
C19	C6	O5	C7	175.2°	179.7°
C19	C6	O5	C4	173.8°	179.8°
C19	C6	C7	C8	11.1°	0.4°
C19	C6	C7	C3	172.6°	180.0°
C6	C19	C10	H10	69.1°	70.1°
C6	C19	H19A	H19B	120.5°	120.6°
C10	C9	C8	H9B	120.5°	120.1°
C10	C9	C8	H9A	120.4°	119.9°
C10	C9	C8	C7	45.3°	49.3°
C10	C9	C8	H1	165.3°	70.5°
C10	C9	C8	H2	74.5°	169.0°
C10	C9	H9B	H9A	118.6°	120.1°
C9	C10	C19	H19A	164.7°	69.5°
C9	C10	C19	H19B	74.9°	169.9°
C9	C8	C7	C6	7.8°	16.2°
C9	C8	C7	H1	119.9°	119.8°
C9	C8	C7	H2	119.9°	119.8°
C9	C8	C7	C3	167.3°	163.3°
C9	C8	H1	H2	120.3°	120.6°
C8	C9	C10	H10	47.2°	50.2°
C8	C9	H9B	H9A	118.7°	120.0°
O5	C6	C7	C8	174.1°	179.9°
O5	C6	C7	C3	2.1°	0.3°
C6	O5	C4	C3	0.1°	0.1°
C6	O5	C4	H4	179.9°	179.7°
O5	C6	C19	H19A	45.9°	77.3°
O5	C6	C19	H19B	74.5°	43.2°
C7	C6	O5	C4	1.4°	0.2°
C6	C7	C8	C3	175.1°	179.5°
C6	C7	C3	C4	2.0°	0.4°
C6	C7	C3	C2	173.5°	179.7°
C6	C7	C8	H1	127.7°	103.6°
C6	C7	C8	H2	112.1°	136.0°
C7	C6	C19	H19A	128.5°	103.1°
C7	C6	C19	H19B	111.1°	136.4°
O5	C4	C3	C7	1.2°	0.3°
O5	C4	C3	H4	180.0°	179.6°
O5	C4	C3	C2	174.8°	179.8°
C8	C7	C3	C4	173.6°	180.0°
C8	C7	C3	C2	10.9°	0.1°
C7	C8	H1	H2	120.2°	120.4°
C7	C8	C9	H9B	75.1°	169.3°
C7	C8	C9	H9A	165.8°	70.6°
C7	C3	C4	C2	176.0°	179.9°
C7	C3	C2	O1	18.1°	0.0°
C7	C3	C2	O20	162.2°	180.0°
C7	C3	C4	H4	178.8°	179.9°
C3	C7	C8	H1	47.3°	76.9°
C3	C7	C8	H2	72.8°	43.6°
C4	C3	C2	O1	167.1°	179.9°
C4	C3	C2	O20	12.6°	0.1°
C3	C2	O1	O20	179.7°	180.0°
C2	C3	C4	H4	5.2°	0.1°
C3	C2	O20	H3	179.7°	180.0°
O1	C2	O20	H3	0.0°	0.0°
H1	C8	C9	H9B	44.8°	49.6°
H1	C8	C9	H9A	74.3°	169.6°
H2	C8	C9	H9B	165.0°	71.0°
H2	C8	C9	H9A	45.9°	49.1°
H10	C10	C9	H9B	167.6°	69.9°
H10	C10	C9	H9A	73.2°	170.0°
H10	C10	C19	H19A	50.7°	170.5°
H10	C10	C19	H19B	171.1°	49.9°
H15	C15	C14	H14	0.7°	0.2°
H15	C15	C16	H16	0.5°	0.2°

Release date:	2026-05-27
Definition date:	2025-10-21
Last modified:	2026-05-22
Release status:	REL
Processing site:	PDBE
Derived from:	9T0T