Summary Geometry PCM/PTM Related PDB entries

A1JS7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	doub	1.33Å	1.34Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C13	S14	sing	1.76Å	1.67Å	Aromatic
C11	C10	doub	1.33Å	1.32Å	Aromatic
S14	C10	sing	1.76Å	1.69Å	Aromatic
C10	C9	sing	1.51Å	1.44Å
C8	C9	sing	1.53Å	1.52Å
C8	C7	sing	1.51Å	1.48Å
C9	C15	sing	1.53Å	1.53Å
C7	O6	sing	1.34Å	1.37Å	Aromatic
C7	C16	doub	1.34Å	1.36Å	Aromatic
O6	C5	sing	1.34Å	1.37Å	Aromatic
C15	C17	sing	1.53Å	1.53Å
C16	C17	sing	1.50Å	1.54Å
C16	C4	sing	1.46Å	1.45Å	Aromatic
C5	C4	doub	1.37Å	1.35Å	Aromatic
C4	C2	sing	1.47Å	1.51Å
C2	O3	doub	1.22Å	1.25Å
C2	O1	sing	1.35Å	1.24Å
C5	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.09Å	1.10Å
C17	H8	sing	1.09Å	1.10Å
O1	H9	sing	0.97Å	0.95Å
C9	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	C11	112.5°	114.9°
C12	C13	S14	111.5°	109.6°
C12	C13	H4	124.2°	125.2°
C13	C12	H12	123.7°	122.5°
C12	C11	C10	112.8°	114.9°
C12	C11	H11	123.6°	122.6°
C11	C12	H12	123.7°	122.6°
C13	S14	C10	92.0°	91.0°
S14	C13	H4	124.3°	125.3°
C11	C10	S14	111.2°	109.6°
C11	C10	C9	124.4°	125.2°
C10	C11	H11	123.6°	122.5°
S14	C10	C9	124.3°	125.2°
C10	C9	C8	113.5°	109.4°
C10	C9	C15	114.5°	109.5°
C10	C9	H10	105.4°	109.4°
C9	C8	C7	105.6°	108.5°
C8	C9	C15	113.2°	109.7°
C9	C8	H2	110.4°	109.6°
C9	C8	H3	110.4°	109.6°
C8	C9	H10	104.6°	109.4°
C8	C7	O6	120.3°	127.6°
C8	C7	C16	129.0°	123.7°
C7	C8	H2	110.4°	109.7°
C7	C8	H3	110.4°	109.6°
C9	C15	C17	112.5°	109.2°
C9	C15	H5	108.7°	109.5°
C9	C15	H6	108.7°	109.6°
C15	C9	H10	104.5°	109.3°
O6	C7	C16	110.7°	108.8°
C7	O6	C5	106.5°	111.0°
C7	C16	C17	122.1°	124.9°
C7	C16	C4	105.9°	106.5°
O6	C5	C4	111.1°	108.4°
O6	C5	H1	124.4°	125.8°
C15	C17	C16	107.6°	108.4°
C17	C15	H5	108.7°	109.5°
C17	C15	H6	108.7°	109.5°
C15	C17	H7	110.0°	109.7°
C15	C17	H8	109.9°	109.7°
C17	C16	C4	132.0°	128.6°
C16	C17	H7	109.9°	109.8°
C16	C17	H8	109.9°	109.6°
C16	C4	C5	105.8°	105.4°
C16	C4	C2	130.0°	127.3°
C5	C4	C2	124.2°	127.3°
C4	C5	H1	124.5°	125.8°
C4	C2	O3	117.7°	120.0°
C4	C2	O1	117.8°	120.0°
O3	C2	O1	124.5°	120.0°
C2	O1	H9	109.5°	117.0°
H2	C8	H3	109.5°	109.8°
H5	C15	H6	109.4°	109.5°
H7	C17	H8	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	C11	H12	180.0°	179.7°
C12	C13	S14	H4	180.0°	179.6°
C13	C12	C11	C10	0.1°	0.1°
C12	C13	S14	C10	0.1°	0.3°
C13	C12	C11	H11	179.9°	180.0°
C11	C12	C13	S14	0.1°	0.3°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	S14	0.2°	0.2°
C12	C11	C10	C9	176.2°	180.0°
C11	C12	C13	H4	179.9°	179.9°
C13	S14	C10	C11	0.2°	0.3°
C13	S14	C10	C9	176.2°	179.9°
S14	C13	C12	H12	179.9°	180.0°
C11	C10	S14	C9	176.4°	179.8°
C11	C10	C9	C8	74.1°	120.0°
C11	C10	C9	C15	153.9°	119.7°
C11	C10	C9	H10	39.8°	0.1°
C10	C11	C12	H12	179.9°	179.7°
S14	C10	C9	C8	110.1°	59.7°
S14	C10	C9	C15	21.9°	60.5°
C10	S14	C13	H4	179.8°	179.9°
S14	C10	C9	H10	136.1°	179.6°
S14	C10	C11	H11	179.8°	179.8°
C10	C9	C8	C15	132.6°	120.2°
C10	C9	C8	H10	114.3°	119.9°
C10	C9	C8	C7	180.0°	170.2°
C10	C9	C15	H10	114.7°	119.9°
C10	C9	C15	C17	162.1°	170.0°
C10	C9	C8	H2	60.7°	70.0°
C10	C9	C8	H3	60.6°	50.6°
C10	C9	C15	H5	41.6°	70.1°
C10	C9	C15	H6	77.4°	50.0°
C9	C10	C11	H11	3.8°	0.0°
C9	C8	C7	H2	119.4°	119.7°
C9	C8	C7	H3	119.4°	119.7°
C8	C9	C15	H10	113.1°	120.0°
C9	C8	C7	O6	162.5°	163.0°
C9	C8	C7	C16	19.2°	16.5°
C8	C9	C15	C17	65.8°	69.9°
C9	C8	H2	H3	121.8°	120.5°
C8	C9	C15	H5	173.8°	50.0°
C8	C9	C15	H6	54.7°	170.2°
C7	C8	C9	C15	47.4°	50.0°
C8	C7	O6	C16	178.6°	179.6°
C8	C7	O6	C5	177.8°	179.8°
C8	C7	C16	C17	4.5°	0.4°
C8	C7	C16	C4	177.3°	180.0°
C7	C8	H2	H3	121.8°	120.5°
C7	C8	C9	H10	65.6°	69.9°
C9	C15	C17	H5	120.5°	119.9°
C9	C15	C17	H6	120.5°	120.0°
C9	C15	C17	C16	44.8°	49.4°
C15	C9	C8	H2	71.9°	169.8°
C15	C9	C8	H3	166.8°	69.6°
C9	C15	H5	H6	118.6°	120.2°
C9	C15	C17	H7	74.8°	70.5°
C9	C15	C17	H8	164.6°	169.0°
O6	C7	C16	C17	177.1°	180.0°
O6	C7	C16	C4	1.1°	0.4°
C7	O6	C5	C4	0.1°	0.0°
C7	O6	C5	H1	179.9°	179.9°
O6	C7	C8	H2	78.1°	43.3°
O6	C7	C8	H3	43.2°	77.4°
C16	C7	O6	C5	0.8°	0.3°
C7	C16	C17	C15	16.5°	16.2°
C7	C16	C17	C4	177.7°	179.5°
C7	C16	C4	C5	1.0°	0.4°
C7	C16	C4	C2	178.1°	179.8°
C16	C7	C8	H2	100.2°	136.2°
C16	C7	C8	H3	138.5°	103.2°
C7	C16	C17	H7	103.3°	103.6°
C7	C16	C17	H8	136.2°	135.9°
O6	C5	C4	C16	0.6°	0.2°
O6	C5	C4	H1	180.0°	179.9°
O6	C5	C4	C2	178.6°	180.0°
C15	C17	C16	H7	119.7°	119.8°
C15	C17	C16	H8	119.7°	119.7°
C15	C17	C16	C4	165.8°	163.3°
C17	C15	H5	H6	118.6°	120.0°
C15	C17	H7	H8	120.9°	120.5°
C17	C15	C9	H10	47.4°	50.1°
C17	C16	C4	C5	177.0°	180.0°
C17	C16	C4	C2	3.9°	0.3°
C16	C17	C15	H5	165.3°	70.6°
C16	C17	C15	H6	75.6°	169.4°
C16	C17	H7	H8	120.8°	120.5°
C16	C4	C5	C2	179.2°	179.8°
C16	C4	C2	O3	157.1°	0.3°
C16	C4	C2	O1	23.7°	179.7°
C16	C4	C5	H1	179.4°	179.7°
C4	C16	C17	H7	74.5°	76.9°
C4	C16	C17	H8	46.1°	43.6°
C5	C4	C2	O3	21.8°	180.0°
C5	C4	C2	O1	157.4°	0.0°
C4	C2	O3	O1	179.1°	180.0°
C2	C4	C5	H1	1.4°	0.1°
C4	C2	O1	H9	179.2°	180.0°
O3	C2	O1	H9	0.0°	0.1°
H2	C8	C9	H10	175.0°	49.9°
H3	C8	C9	H10	53.7°	170.5°
H4	C13	C12	H12	0.1°	0.4°
H5	C15	C17	H7	45.6°	169.6°
H5	C15	C17	H8	75.0°	49.1°
H5	C15	C9	H10	73.1°	170.0°
H6	C15	C17	H7	164.7°	49.5°
H6	C15	C17	H8	44.1°	71.0°
H6	C15	C9	H10	167.8°	69.9°
H11	C11	C12	H12	0.1°	0.3°

Release date:	2026-05-27
Definition date:	2025-10-23
Last modified:	2026-05-22
Release status:	REL
Processing site:	PDBE
Derived from:	9T21