Summary Geometry PCM/PTM Related PDB entries

A1JUW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C17	doub	1.21Å	1.22Å
C17	N1	sing	1.34Å	1.34Å
C17	C16	sing	1.51Å	1.40Å
C12	C11	doub	1.37Å	1.39Å	Aromatic
C12	C13	sing	1.39Å	1.40Å	Aromatic
C11	C8	sing	1.40Å	1.39Å	Aromatic
N1	C13	sing	1.40Å	1.36Å
N1	C14	sing	1.34Å	1.34Å
C13	C10	doub	1.38Å	1.41Å	Aromatic
C16	C15	sing	1.54Å	1.48Å
C8	S1	sing	1.75Å	1.76Å
C8	C9	doub	1.40Å	1.40Å	Aromatic
C10	C9	sing	1.40Å	1.40Å	Aromatic
S1	C3	sing	1.75Å	1.72Å
C9	C1	sing	1.47Å	1.41Å
C14	C15	sing	1.51Å	1.38Å
C14	O3	doub	1.21Å	1.23Å
O1	C1	doub	1.22Å	1.24Å
C1	C2	sing	1.47Å	1.41Å
C3	C2	doub	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C2	C7	sing	1.40Å	1.40Å	Aromatic
C4	C5	doub	1.37Å	1.38Å	Aromatic
C7	C6	doub	1.36Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C17	N1	122.9°	125.4°
O2	C17	C16	121.5°	125.4°
N1	C17	C16	115.6°	109.2°
C17	N1	C13	128.9°	122.7°
C17	N1	C14	104.6°	114.5°
C17	C16	C15	100.8°	103.6°
C17	C16	H7	111.6°	110.6°
C17	C16	H11	111.6°	110.6°
C11	C12	C13	120.8°	120.4°
C12	C11	C8	121.4°	120.7°
C12	C11	H8	119.3°	119.7°
C11	C12	H9	119.6°	119.8°
C12	C13	N1	122.8°	120.0°
C12	C13	C10	116.9°	119.9°
C13	C12	H9	119.6°	119.8°
C11	C8	S1	117.9°	118.5°
C11	C8	C9	119.4°	119.0°
C8	C11	H8	119.3°	119.6°
C13	N1	C14	125.4°	122.7°
N1	C13	C10	120.0°	120.1°
N1	C14	C15	113.3°	109.2°
N1	C14	O3	124.9°	125.4°
C13	C10	C9	123.1°	120.1°
C13	C10	H5	118.4°	120.0°
C16	C15	C14	105.4°	103.6°
C16	C15	H6	110.5°	110.5°
C15	C16	H7	111.6°	110.5°
C16	C15	H10	110.5°	110.9°
C15	C16	H11	111.6°	110.7°
S1	C8	C9	122.7°	122.5°
C8	S1	C3	102.9°	102.8°
C8	C9	C10	118.3°	119.9°
C8	C9	C1	122.5°	121.3°
C10	C9	C1	119.2°	118.8°
C9	C10	H5	118.4°	119.9°
S1	C3	C2	123.0°	122.6°
S1	C3	C4	116.6°	118.6°
C9	C1	O1	119.3°	119.6°
C9	C1	C2	122.8°	120.8°
C15	C14	O3	121.4°	125.4°
C14	C15	H6	110.5°	110.6°
C14	C15	H10	110.5°	110.6°
O1	C1	C2	117.7°	119.6°
C1	C2	C3	123.5°	121.2°
C1	C2	C7	118.3°	118.9°
C2	C3	C4	120.4°	118.8°
C3	C2	C7	118.2°	119.9°
C3	C4	C5	120.8°	120.4°
C3	C4	H1	119.6°	119.8°
C2	C7	C6	121.3°	120.2°
C2	C7	H4	119.3°	119.9°
C4	C5	C6	119.7°	120.5°
C5	C4	H1	119.6°	119.8°
C4	C5	H2	120.2°	119.8°
C7	C6	C5	119.7°	120.2°
C7	C6	H3	120.2°	119.9°
C6	C7	H4	119.3°	119.9°
C6	C5	H2	120.2°	119.7°
C5	C6	H3	120.2°	119.9°
H6	C15	H10	109.5°	110.5°
H7	C16	H11	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C17	N1	C16	178.3°	179.9°
O2	C17	N1	C13	11.7°	0.0°
O2	C17	N1	C14	179.9°	179.8°
O2	C17	C16	C15	177.4°	179.9°
O2	C17	C16	H7	64.0°	61.5°
O2	C17	C16	H11	58.8°	61.5°
C17	N1	C13	C12	163.8°	112.5°
C17	N1	C13	C14	166.2°	179.7°
C17	N1	C13	C10	22.5°	67.6°
N1	C17	C16	C15	4.2°	0.2°
C17	N1	C14	C15	2.2°	0.3°
C17	N1	C14	O3	175.0°	179.7°
N1	C17	C16	H7	114.3°	118.5°
N1	C17	C16	H11	122.8°	118.5°
C16	C17	N1	C13	170.0°	180.0°
C16	C17	N1	C14	1.6°	0.3°
C17	C16	C15	H7	118.6°	118.5°
C17	C16	C15	H11	118.6°	118.5°
C17	C16	C15	C14	5.1°	0.0°
C17	C16	C15	H6	124.4°	118.5°
C17	C16	H7	H11	124.1°	122.9°
C17	C16	C15	H10	114.3°	118.6°
C11	C12	C13	H9	180.0°	180.0°
C12	C11	C8	H8	180.0°	180.0°
C11	C12	C13	N1	176.4°	179.9°
C11	C12	C13	C10	2.6°	0.1°
C12	C11	C8	S1	179.4°	179.8°
C12	C11	C8	C9	0.5°	0.3°
C13	C12	C11	C8	1.0°	0.0°
C12	C13	N1	C10	173.7°	179.9°
C12	C13	N1	C14	30.0°	67.2°
C12	C13	C10	C9	2.9°	0.1°
C12	C13	C10	H5	177.1°	180.0°
C13	C12	C11	H8	179.0°	180.0°
C11	C8	S1	C9	178.8°	180.0°
C11	C8	C9	C10	0.3°	0.5°
C11	C8	S1	C3	167.9°	158.5°
C11	C8	C9	C1	178.9°	179.1°
C8	C11	C12	H9	179.0°	180.0°
N1	C13	C10	C9	176.9°	179.9°
C13	N1	C14	C15	166.8°	180.0°
C13	N1	C14	O3	6.1°	0.0°
N1	C13	C10	H5	3.1°	0.0°
N1	C13	C12	H9	3.6°	0.2°
C14	N1	C13	C10	143.7°	112.7°
N1	C14	C15	C16	4.8°	0.2°
N1	C14	C15	O3	173.1°	180.0°
N1	C14	C15	H6	124.1°	118.6°
N1	C14	C15	H10	114.6°	118.6°
C13	C10	C9	C8	1.5°	0.4°
C13	C10	C9	H5	180.0°	179.9°
C13	C10	C9	C1	179.3°	179.1°
C10	C13	C12	H9	177.4°	179.9°
C16	C15	C14	H6	119.4°	118.4°
C16	C15	C14	H10	119.4°	118.8°
C16	C15	C14	O3	177.9°	179.8°
C16	C15	H6	H10	121.9°	123.1°
C15	C16	H7	H11	124.0°	123.0°
S1	C8	C9	C10	179.1°	179.5°
S1	C8	C9	C1	0.2°	0.9°
C8	S1	C3	C2	10.9°	21.7°
C8	S1	C3	C4	169.0°	158.9°
S1	C8	C11	H8	0.6°	0.2°
C8	C9	C10	C1	179.3°	179.6°
C9	C8	S1	C3	10.9°	21.5°
C8	C9	C1	O1	170.2°	154.7°
C8	C9	C1	C2	14.5°	25.3°
C8	C9	C10	H5	178.6°	179.7°
C9	C8	C11	H8	179.5°	179.8°
C10	C9	C1	O1	10.6°	25.8°
C10	C9	C1	C2	164.7°	154.2°
S1	C3	C2	C1	0.1°	1.4°
S1	C3	C2	C4	180.0°	179.4°
S1	C3	C2	C7	179.5°	179.1°
S1	C3	C4	C5	179.8°	179.4°
S1	C3	C4	H1	0.2°	0.9°
C9	C1	O1	C2	175.6°	180.0°
C9	C1	C2	C3	14.7°	25.1°
C9	C1	C2	C7	165.9°	154.5°
C1	C9	C10	H5	0.7°	0.8°
C14	C15	H6	H10	121.9°	122.8°
C14	C15	C16	H7	113.5°	118.5°
C14	C15	C16	H11	123.7°	118.6°
O3	C14	C15	H6	62.7°	61.4°
O3	C14	C15	H10	58.5°	61.4°
O1	C1	C2	C3	169.9°	154.9°
O1	C1	C2	C7	9.5°	25.5°
C1	C2	C3	C7	179.4°	179.5°
C1	C2	C3	C4	179.9°	179.2°
C1	C2	C7	C6	179.8°	179.2°
C1	C2	C7	H4	0.2°	0.8°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C7	C6	0.7°	0.3°
C2	C3	C4	H1	179.9°	179.7°
C3	C2	C7	H4	179.3°	179.6°
C4	C3	C2	C7	0.5°	0.3°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	C6	0.6°	0.3°
C3	C4	C5	H2	179.4°	179.7°
C2	C7	C6	H4	180.0°	180.0°
C2	C7	C6	C5	0.3°	0.0°
C2	C7	C6	H3	179.7°	179.9°
C4	C5	C6	C7	0.4°	0.3°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	H3	179.6°	179.6°
C7	C6	C5	H3	180.0°	180.0°
C7	C6	C5	H2	179.6°	179.6°
C6	C5	C4	H1	179.4°	179.9°
C5	C6	C7	H4	179.7°	180.0°
H1	C4	C5	H2	0.6°	0.1°
H2	C5	C6	H3	0.4°	0.4°
H3	C6	C7	H4	0.3°	0.0°
H6	C15	C16	H7	5.9°	0.0°
H6	C15	C16	H11	117.0°	123.0°
H7	C16	C15	H10	127.1°	122.9°
H8	C11	C12	H9	0.9°	0.1°
H10	C15	C16	H11	4.3°	0.1°

Release date:	2026-03-25
Definition date:	2025-11-21
Last modified:	2026-03-20
Release status:	REL
Processing site:	PDBE
Derived from:	9TAV