Summary Geometry PCM/PTM Related PDB entries

A1B6L

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.33Å	1.34Å	Aromatic
C12	S1	sing	1.76Å	1.84Å	Aromatic
C11	C10	sing	1.38Å	1.41Å	Aromatic
C10	BR1	sing	1.89Å	1.86Å
C10	C9	doub	1.33Å	1.37Å	Aromatic
S1	C9	sing	1.76Å	1.84Å	Aromatic
C9	C8	sing	1.51Å	1.51Å
C13	C8	sing	1.53Å	1.54Å
C13	C4	sing	1.51Å	1.48Å
C8	C7	sing	1.53Å	1.52Å
C4	O2	sing	1.34Å	1.37Å	Aromatic
C4	C5	doub	1.34Å	1.35Å	Aromatic
C7	C6	sing	1.53Å	1.55Å
O2	C3	sing	1.34Å	1.36Å	Aromatic
C5	C6	sing	1.51Å	1.46Å
C5	C2	sing	1.46Å	1.44Å	Aromatic
C3	C2	doub	1.37Å	1.35Å	Aromatic
C2	C1	sing	1.47Å	1.48Å
C1	O3	doub	1.22Å	1.25Å
C1	O1	sing	1.35Å	1.24Å
C3	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
O1	H7	sing	0.97Å	0.95Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	S1	108.4°	109.6°
C12	C11	C10	118.1°	114.9°
C12	C11	H3	121.0°	122.5°
C11	C12	H4	125.8°	125.2°
C12	S1	C9	89.2°	91.0°
S1	C12	H4	125.8°	125.2°
C11	C10	BR1	124.3°	122.5°
C11	C10	C9	113.1°	114.9°
C10	C11	H3	120.9°	122.6°
BR1	C10	C9	122.6°	122.6°
C10	C9	S1	110.4°	109.6°
C10	C9	C8	125.6°	125.2°
S1	C9	C8	124.1°	125.2°
C9	C8	C13	113.8°	109.4°
C9	C8	C7	110.8°	109.4°
C9	C8	H2	108.3°	109.4°
C8	C13	C4	108.7°	108.5°
C13	C8	C7	107.8°	109.6°
C13	C8	H2	107.9°	109.5°
C8	C13	H5	109.7°	109.7°
C8	C13	H6	109.7°	109.7°
C13	C4	O2	122.8°	127.6°
C13	C4	C5	127.2°	123.6°
C4	C13	H5	109.7°	109.6°
C4	C13	H6	109.7°	109.7°
C8	C7	C6	110.2°	109.3°
C7	C8	H2	108.1°	109.4°
C8	C7	H10	109.3°	109.5°
C8	C7	H11	109.3°	109.5°
O2	C4	C5	110.0°	108.8°
C4	O2	C3	106.4°	111.0°
C4	C5	C6	122.1°	125.0°
C4	C5	C2	106.8°	106.5°
C7	C6	C5	108.0°	108.3°
C7	C6	H8	109.8°	109.7°
C7	C6	H9	109.8°	109.8°
C6	C7	H10	109.3°	109.5°
C6	C7	H11	109.3°	109.4°
O2	C3	C2	111.4°	108.5°
O2	C3	H1	124.3°	125.8°
C6	C5	C2	131.1°	128.5°
C5	C6	H8	109.8°	109.7°
C5	C6	H9	109.9°	109.7°
C5	C2	C3	105.4°	105.3°
C5	C2	C1	131.9°	127.3°
C3	C2	C1	122.7°	127.4°
C2	C3	H1	124.3°	125.7°
C2	C1	O3	118.0°	120.0°
C2	C1	O1	120.7°	120.0°
O3	C1	O1	121.3°	120.0°
C1	O1	H7	109.5°	117.0°
H5	C13	H6	109.5°	109.8°
H8	C6	H9	109.4°	109.7°
H10	C7	H11	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	S1	H4	180.0°	179.9°
C12	C11	C10	H3	180.0°	179.8°
C12	C11	C10	BR1	169.9°	179.8°
C12	C11	C10	C9	10.3°	0.2°
C11	C12	S1	C9	5.6°	0.2°
S1	C12	C11	C10	10.0°	0.0°
C12	S1	C9	C10	0.3°	0.3°
C12	S1	C9	C8	179.1°	180.0°
S1	C12	C11	H3	170.0°	179.7°
C11	C10	BR1	C9	179.8°	180.0°
C11	C10	C9	S1	4.9°	0.3°
C11	C10	C9	C8	173.9°	180.0°
C10	C11	C12	H4	169.9°	180.0°
BR1	C10	C9	S1	175.2°	179.6°
BR1	C10	C9	C8	6.0°	0.1°
BR1	C10	C11	H3	10.2°	0.0°
C10	C9	S1	C8	178.8°	179.7°
C10	C9	C8	C13	111.7°	119.8°
C10	C9	C8	C7	126.6°	120.0°
C10	C9	C8	H2	8.2°	0.2°
C9	C10	C11	H3	169.7°	180.0°
S1	C9	C8	C13	69.7°	60.5°
S1	C9	C8	C7	52.0°	59.6°
S1	C9	C8	H2	170.4°	179.5°
C9	S1	C12	H4	174.4°	179.9°
C9	C8	C13	C7	123.3°	120.0°
C9	C8	C13	H2	120.2°	119.9°
C9	C8	C13	C4	169.3°	170.2°
C9	C8	C7	H2	118.5°	119.9°
C9	C8	C7	C6	165.4°	170.1°
C9	C8	C13	H5	70.9°	50.5°
C9	C8	C13	H6	49.4°	70.1°
C9	C8	C7	H10	74.5°	69.9°
C9	C8	C7	H11	45.3°	50.2°
C8	C13	C4	H5	119.9°	119.7°
C8	C13	C4	H6	119.9°	119.7°
C13	C8	C7	H2	116.4°	120.1°
C8	C13	C4	O2	166.5°	163.0°
C8	C13	C4	C5	13.2°	16.8°
C13	C8	C7	C6	69.5°	69.9°
C8	C13	H5	H6	120.4°	120.6°
C13	C8	C7	H10	50.7°	50.1°
C13	C8	C7	H11	170.4°	170.2°
C4	C13	C8	C7	46.0°	50.2°
C13	C4	O2	C5	179.8°	179.8°
C13	C4	O2	C3	179.4°	179.8°
C13	C4	C5	C6	0.7°	0.2°
C13	C4	C5	C2	179.2°	180.0°
C4	C13	C8	H2	70.6°	69.9°
C4	C13	H5	H6	120.4°	120.5°
C8	C7	C6	H10	120.1°	120.0°
C8	C7	C6	H11	120.1°	119.9°
C8	C7	C6	C5	53.7°	49.3°
C7	C8	C13	H5	165.8°	69.4°
C7	C8	C13	H6	73.9°	169.9°
C8	C7	C6	H8	173.5°	70.4°
C8	C7	C6	H9	66.1°	169.0°
C8	C7	H10	H11	119.7°	120.1°
O2	C4	C5	C6	179.6°	179.9°
O2	C4	C5	C2	1.0°	0.1°
C4	O2	C3	C2	0.3°	0.1°
C4	O2	C3	H1	179.7°	179.9°
O2	C4	C13	H5	46.7°	77.3°
O2	C4	C13	H6	73.6°	43.3°
C4	C5	C6	C7	19.0°	16.2°
C5	C4	O2	C3	0.9°	0.0°
C4	C5	C6	C2	178.2°	179.8°
C4	C5	C2	C3	0.8°	0.2°
C4	C5	C2	C1	179.7°	180.0°
C5	C4	C13	H5	133.1°	102.9°
C5	C4	C13	H6	106.7°	136.5°
C4	C5	C6	H8	138.8°	103.6°
C4	C5	C6	H9	100.8°	135.9°
C7	C6	C5	H8	119.8°	119.7°
C7	C6	C5	H9	119.8°	119.8°
C7	C6	C5	C2	159.2°	163.6°
C6	C7	C8	H2	46.9°	50.2°
C7	C6	H8	H9	120.6°	120.6°
C6	C7	H10	H11	119.7°	120.0°
O2	C3	C2	C5	0.3°	0.2°
O2	C3	C2	H1	180.0°	180.0°
O2	C3	C2	C1	179.3°	180.0°
C6	C5	C2	C3	179.2°	180.0°
C6	C5	C2	C1	1.9°	0.2°
C5	C6	H8	H9	120.7°	120.5°
C5	C6	C7	H10	66.4°	70.7°
C5	C6	C7	H11	173.8°	169.2°
C5	C2	C3	C1	179.0°	179.8°
C5	C2	C1	O3	153.5°	0.2°
C5	C2	C1	O1	27.9°	180.0°
C5	C2	C3	H1	179.7°	179.8°
C2	C5	C6	H8	39.4°	76.7°
C2	C5	C6	H9	81.0°	43.8°
C3	C2	C1	O3	25.3°	180.0°
C3	C2	C1	O1	153.4°	0.2°
C2	C1	O3	O1	178.6°	179.8°
C1	C2	C3	H1	0.7°	0.0°
C2	C1	O1	H7	178.5°	179.7°
O3	C1	O1	H7	0.0°	0.1°
H2	C8	C13	H5	49.3°	170.5°
H2	C8	C13	H6	169.5°	49.9°
H2	C8	C7	H10	167.0°	170.2°
H2	C8	C7	H11	73.2°	69.7°
H3	C11	C12	H4	10.1°	0.2°
H8	C6	C7	H10	53.4°	169.6°
H8	C6	C7	H11	66.4°	49.5°
H9	C6	C7	H10	173.8°	49.0°
H9	C6	C7	H11	54.0°	71.1°

Release date:	2026-05-20
Definition date:	2025-03-24
Last modified:	2026-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	7I9C