Summary Geometry PCM/PTM Related PDB entries

A1B6Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	1.22Å	1.21Å
O1	C1	sing	1.35Å	1.21Å
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	1.37Å	Aromatic
C5	C6	sing	1.50Å	1.43Å
C5	C4	doub	1.34Å	1.34Å	Aromatic
C6	C7	sing	1.53Å	1.50Å
O3	C4	sing	1.34Å	1.37Å	Aromatic
C4	C18	sing	1.51Å	1.49Å
C7	C8	sing	1.53Å	1.49Å
C18	C8	sing	1.53Å	1.54Å
C8	C9	sing	1.51Å	1.51Å
C9	C10	doub	1.38Å	1.38Å	Aromatic
C9	C14	sing	1.39Å	1.40Å	Aromatic
C16	C15	sing	1.53Å	1.51Å
C10	C11	sing	1.38Å	1.39Å	Aromatic
O4	C14	sing	1.36Å	1.37Å
O4	C15	sing	1.43Å	1.45Å
C14	C13	doub	1.39Å	1.39Å	Aromatic
C15	C17	sing	1.53Å	1.51Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
O1	H2	sing	0.97Å	0.95Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C18	H19	sing	1.09Å	1.10Å
C18	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O1	120.9°	120.0°
O2	C1	C2	118.1°	120.0°
O1	C1	C2	120.9°	120.0°
C1	O1	H2	109.5°	117.0°
C1	C2	C3	124.8°	127.3°
C1	C2	C5	128.7°	127.3°
C3	C2	C5	106.5°	105.4°
C2	C3	O3	110.0°	108.4°
C2	C3	H1	125.0°	125.8°
C2	C5	C6	133.8°	128.6°
C2	C5	C4	107.5°	106.5°
C3	O3	C4	106.1°	110.9°
O3	C3	H1	125.0°	125.8°
C6	C5	C4	118.5°	125.0°
C5	C6	C7	117.1°	108.4°
C5	C6	H3	107.5°	109.7°
C5	C6	H4	107.5°	109.7°
C5	C4	O3	109.9°	108.8°
C5	C4	C18	126.2°	123.6°
C6	C7	C8	109.6°	109.3°
C7	C6	H3	107.5°	109.7°
C7	C6	H4	107.5°	109.6°
C6	C7	H5	109.4°	109.5°
C6	C7	H6	109.4°	109.5°
O3	C4	C18	123.9°	127.6°
C4	C18	C8	110.3°	108.4°
C4	C18	H19	109.3°	109.6°
C4	C18	H20	109.3°	109.6°
C7	C8	C18	110.4°	109.6°
C7	C8	C9	109.3°	109.5°
C8	C7	H5	109.4°	109.5°
C8	C7	H6	109.4°	109.5°
C7	C8	H7	107.6°	109.4°
C18	C8	C9	115.0°	109.4°
C18	C8	H7	107.0°	109.4°
C8	C18	H19	109.3°	109.7°
C8	C18	H20	109.2°	109.6°
C8	C9	C10	120.2°	120.0°
C8	C9	C14	122.5°	120.0°
C9	C8	H7	107.3°	109.4°
C10	C9	C14	117.2°	119.9°
C9	C10	C11	122.1°	120.0°
C9	C10	H8	118.9°	120.0°
C9	C14	O4	117.3°	120.0°
C9	C14	C13	120.9°	119.9°
C16	C15	O4	105.2°	109.4°
C16	C15	C17	112.2°	109.5°
C16	C15	H12	109.9°	109.5°
C15	C16	H13	109.5°	109.5°
C15	C16	H14	109.5°	109.5°
C15	C16	H15	109.5°	109.5°
C10	C11	C12	119.6°	120.2°
C11	C10	H8	118.9°	120.0°
C10	C11	H9	120.2°	120.0°
C14	O4	C15	121.2°	116.9°
O4	C14	C13	121.8°	120.1°
O4	C15	C17	108.8°	109.5°
O4	C15	H12	110.8°	109.5°
C14	C13	C12	120.0°	120.0°
C14	C13	H11	120.0°	120.0°
C17	C15	H12	109.9°	109.5°
C15	C17	H16	109.5°	109.5°
C15	C17	H17	109.5°	109.5°
C15	C17	H18	109.4°	109.4°
C11	C12	C13	120.1°	120.0°
C12	C11	H9	120.2°	119.9°
C11	C12	H10	119.9°	120.0°
C13	C12	H10	119.9°	119.9°
C12	C13	H11	120.0°	120.0°
H3	C6	H4	109.4°	109.7°
H5	C7	H6	109.5°	109.5°
H13	C16	H14	109.4°	109.4°
H13	C16	H15	109.5°	109.4°
H14	C16	H15	109.5°	109.5°
H16	C17	H17	109.5°	109.4°
H16	C17	H18	109.5°	109.5°
H17	C17	H18	109.5°	109.5°
H19	C18	H20	109.5°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O1	C2	177.9°	179.9°
O2	C1	C2	C3	17.4°	179.9°
O2	C1	C2	C5	162.0°	0.2°
O2	C1	O1	H2	0.0°	0.1°
O1	C1	C2	C3	160.6°	0.0°
O1	C1	C2	C5	20.0°	179.7°
C1	C2	C3	C5	179.5°	179.8°
C1	C2	C3	O3	179.2°	179.8°
C1	C2	C5	C6	3.8°	0.1°
C1	C2	C5	C4	178.6°	179.8°
C1	C2	C3	H1	0.8°	0.3°
C2	C1	O1	H2	177.9°	180.0°
C2	C3	O3	H1	180.0°	180.0°
C3	C2	C5	C6	176.8°	179.9°
C3	C2	C5	C4	1.9°	0.1°
C2	C3	O3	C4	0.2°	0.0°
C5	C2	C3	O3	1.3°	0.0°
C2	C5	C6	C4	174.4°	179.9°
C2	C5	C6	C7	167.2°	163.8°
C2	C5	C4	O3	1.9°	0.1°
C2	C5	C4	C18	179.2°	179.9°
C5	C2	C3	H1	178.7°	180.0°
C2	C5	C6	H3	46.1°	44.0°
C2	C5	C6	H4	71.7°	76.5°
C3	O3	C4	C5	1.1°	0.1°
C3	O3	C4	C18	180.0°	179.9°
C5	C6	C7	H3	121.1°	119.8°
C5	C6	C7	H4	121.1°	119.7°
C6	C5	C4	O3	177.7°	179.9°
C6	C5	C4	C18	3.4°	0.2°
C5	C6	C7	C8	47.0°	49.2°
C5	C6	H3	H4	116.5°	120.5°
C5	C6	C7	H5	73.0°	70.7°
C5	C6	C7	H6	167.0°	169.2°
C4	C5	C6	C7	18.4°	16.2°
C5	C4	O3	C18	178.9°	180.0°
C5	C4	C18	C8	17.0°	16.9°
C4	C5	C6	H3	139.5°	135.9°
C4	C5	C6	H4	102.7°	103.5°
C5	C4	C18	H19	137.1°	136.6°
C5	C4	C18	H20	103.1°	102.8°
C6	C7	C8	H5	120.0°	119.9°
C6	C7	C8	H6	120.0°	120.0°
C6	C7	C8	C18	59.6°	69.8°
C6	C7	C8	C9	173.0°	170.1°
C7	C6	H3	H4	116.5°	120.5°
C6	C7	H5	H6	119.9°	120.1°
C6	C7	C8	H7	56.8°	50.2°
O3	C4	C18	C8	164.3°	163.1°
C4	O3	C3	H1	179.8°	179.9°
O3	C4	C18	H19	44.1°	43.4°
O3	C4	C18	H20	75.6°	77.2°
C4	C18	C8	C7	44.6°	50.2°
C4	C18	C8	H19	120.1°	119.7°
C4	C18	C8	H20	120.1°	119.6°
C4	C18	C8	C9	168.8°	170.2°
C4	C18	C8	H7	72.2°	69.8°
C4	C18	H19	H20	119.6°	120.5°
C7	C8	C18	C9	124.2°	120.1°
C7	C8	C18	H7	116.8°	120.0°
C7	C8	C9	H7	116.3°	119.9°
C7	C8	C9	C10	42.8°	60.0°
C7	C8	C9	C14	132.8°	119.7°
C8	C7	C6	H3	168.2°	169.0°
C8	C7	C6	H4	74.1°	70.5°
C8	C7	H5	H6	119.9°	120.1°
C7	C8	C18	H19	164.8°	169.9°
C7	C8	C18	H20	75.5°	69.5°
C18	C8	C9	H7	118.9°	119.9°
C18	C8	C9	C10	82.0°	60.2°
C18	C8	C9	C14	102.4°	120.1°
C18	C8	C7	H5	60.4°	50.1°
C18	C8	C7	H6	179.6°	170.2°
C8	C18	H19	H20	119.6°	120.5°
C8	C9	C10	C14	175.9°	179.7°
C8	C9	C10	C11	179.3°	180.0°
C8	C9	C14	O4	1.1°	0.0°
C8	C9	C14	C13	178.2°	179.8°
C9	C8	C7	H5	67.0°	69.9°
C9	C8	C7	H6	53.0°	50.2°
C8	C9	C10	H8	0.7°	0.0°
C9	C8	C18	H19	71.1°	70.1°
C9	C8	C18	H20	48.7°	50.6°
C9	C10	C11	H8	180.0°	180.0°
C10	C9	C14	O4	176.8°	179.7°
C10	C9	C14	C13	2.4°	0.5°
C9	C10	C11	C12	2.7°	0.1°
C10	C9	C8	H7	159.2°	179.9°
C9	C10	C11	H9	177.3°	180.0°
C14	C9	C10	C11	3.4°	0.3°
C9	C14	O4	C13	179.3°	179.8°
C9	C14	O4	C15	100.1°	174.8°
C9	C14	C13	C12	0.8°	0.5°
C14	C9	C8	H7	16.5°	0.2°
C14	C9	C10	H8	176.6°	179.7°
C9	C14	C13	H11	179.2°	179.7°
C16	C15	O4	C14	163.0°	155.0°
C16	C15	O4	C17	120.4°	120.0°
C16	C15	O4	H12	118.7°	119.9°
C16	C15	C17	H12	122.6°	120.0°
C15	C16	H13	H14	120.0°	120.0°
C15	C16	H13	H15	120.0°	120.0°
C15	C16	H14	H15	120.0°	120.1°
C16	C15	C17	H16	180.0°	60.0°
C16	C15	C17	H17	60.0°	60.0°
C16	C15	C17	H18	60.0°	180.0°
C10	C11	C12	H9	180.0°	180.0°
C10	C11	C12	C13	0.8°	0.1°
C10	C11	C12	H10	179.2°	180.0°
C14	O4	C15	C17	76.6°	85.0°
O4	C14	C13	C12	178.5°	179.7°
O4	C14	C13	H11	1.5°	0.1°
C14	O4	C15	H12	44.3°	35.1°
C15	O4	C14	C13	80.6°	5.5°
O4	C15	C17	H12	121.4°	120.0°
O4	C15	C16	H13	180.0°	60.0°
O4	C15	C16	H14	60.0°	180.0°
O4	C15	C16	H15	60.0°	60.0°
O4	C15	C17	H16	64.0°	180.0°
O4	C15	C17	H17	56.0°	60.0°
O4	C15	C17	H18	176.0°	60.1°
C14	C13	C12	C11	0.1°	0.3°
C14	C13	C12	H11	180.0°	179.8°
C14	C13	C12	H10	179.9°	179.8°
C17	C15	C16	H13	61.9°	60.0°
C17	C15	C16	H14	58.1°	60.0°
C17	C15	C16	H15	178.1°	180.0°
C15	C17	H16	H17	120.0°	120.0°
C15	C17	H16	H18	120.0°	120.0°
C15	C17	H17	H18	120.0°	120.0°
C11	C12	C13	H10	180.0°	179.9°
C12	C11	C10	H8	177.3°	179.9°
C11	C12	C13	H11	179.9°	179.9°
C13	C12	C11	H9	179.2°	180.0°
H3	C6	C7	H5	48.1°	49.0°
H3	C6	C7	H6	71.8°	71.0°
H4	C6	C7	H5	165.9°	169.5°
H4	C6	C7	H6	45.9°	49.5°
H5	C7	C8	H7	176.8°	170.1°
H6	C7	C8	H7	63.2°	69.8°
H7	C8	C18	H19	47.9°	49.8°
H7	C8	C18	H20	167.7°	170.5°
H8	C10	C11	H9	2.7°	0.0°
H9	C11	C12	H10	0.8°	0.1°
H10	C12	C13	H11	0.1°	0.0°
H12	C15	C16	H13	60.8°	179.9°
H12	C15	C16	H14	179.3°	60.1°
H12	C15	C16	H15	59.3°	60.0°
H12	C15	C17	H16	57.4°	60.0°
H12	C15	C17	H17	177.4°	180.0°
H12	C15	C17	H18	62.6°	60.0°
H13	C16	H14	H15	120.0°	119.9°
H16	C17	H17	H18	120.0°	120.0°

Release date:	2026-05-20
Definition date:	2025-03-24
Last modified:	2026-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	7I98