Summary Geometry PCM/PTM Related PDB entries

A1B6K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C12	sing	1.74Å	1.73Å
C12	C11	doub	1.34Å	1.44Å	Aromatic
C12	S1	sing	1.76Å	1.84Å	Aromatic
C11	C10	sing	1.39Å	1.46Å	Aromatic
S1	C9	sing	1.76Å	1.85Å	Aromatic
C10	C9	doub	1.33Å	1.39Å	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	1.54Å
C4	O2	sing	1.34Å	1.37Å	Aromatic
C4	C5	doub	1.34Å	1.33Å	Aromatic
O2	C3	sing	1.34Å	1.37Å	Aromatic
C7	C6	sing	1.54Å	1.50Å
C5	C6	sing	1.50Å	1.43Å
C5	C2	sing	1.46Å	1.44Å	Aromatic
C3	C2	doub	1.37Å	1.35Å	Aromatic
C2	C1	sing	1.47Å	1.49Å
C1	O3	doub	1.21Å	1.26Å
C1	O1	sing	1.35Å	1.25Å
O1	H1	sing	0.97Å	0.95Å
C3	H2	sing	1.08Å	1.08Å
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
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C12	C11	129.6°	125.2°
CL1	C12	S1	121.4°	125.2°
C11	C12	S1	109.1°	109.6°
C12	C11	C10	115.1°	114.8°
C12	C11	H9	122.4°	122.6°
C12	S1	C9	90.3°	91.0°
C11	C10	C9	113.2°	115.0°
C11	C10	H8	123.4°	122.5°
C10	C11	H9	122.4°	122.6°
S1	C9	C10	112.2°	109.6°
S1	C9	C8	120.8°	125.2°
C10	C9	C8	127.0°	125.2°
C9	C10	H8	123.4°	122.5°
C9	C8	C13	108.7°	109.5°
C9	C8	C7	109.7°	109.4°
C9	C8	H7	108.5°	109.5°
C8	C13	C4	110.5°	108.5°
C13	C8	C7	113.7°	109.7°
C13	C8	H7	108.1°	109.3°
C8	C13	H10	109.2°	109.7°
C8	C13	H11	109.2°	109.7°
C13	C4	O2	124.2°	127.5°
C13	C4	C5	126.1°	123.6°
C4	C13	H10	109.2°	109.3°
C4	C13	H11	109.2°	109.9°
C8	C7	C6	112.4°	109.3°
C8	C7	H5	108.7°	109.5°
C8	C7	H6	108.7°	109.5°
C7	C8	H7	108.1°	109.5°
O2	C4	C5	109.7°	108.8°
C4	O2	C3	106.4°	110.9°
C4	C5	C6	121.8°	125.0°
C4	C5	C2	108.1°	106.5°
O2	C3	C2	111.2°	108.4°
O2	C3	H2	124.4°	125.8°
C7	C6	C5	118.1°	108.3°
C7	C6	H3	107.3°	109.7°
C7	C6	H4	107.3°	109.7°
C6	C7	H5	108.7°	109.5°
C6	C7	H6	108.8°	109.5°
C6	C5	C2	130.2°	128.5°
C5	C6	H3	107.3°	109.7°
C5	C6	H4	107.3°	109.7°
C5	C2	C3	104.7°	105.3°
C5	C2	C1	128.4°	127.3°
C3	C2	C1	127.0°	127.4°
C2	C3	H2	124.4°	125.7°
C2	C1	O3	119.5°	120.0°
C2	C1	O1	119.0°	120.0°
O3	C1	O1	121.5°	120.0°
C1	O1	H1	109.5°	117.0°
H3	C6	H4	109.5°	109.7°
H5	C7	H6	109.5°	109.5°
H10	C13	H11	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C12	C11	S1	179.9°	179.7°
CL1	C12	C11	C10	179.8°	180.0°
CL1	C12	S1	C9	178.3°	179.9°
CL1	C12	C11	H9	0.2°	0.1°
C12	C11	C10	H9	180.0°	179.9°
C11	C12	S1	C9	1.6°	0.3°
C12	C11	C10	C9	2.9°	0.0°
C12	C11	C10	H8	177.1°	180.0°
S1	C12	C11	C10	0.3°	0.3°
C12	S1	C9	C10	3.3°	0.3°
C12	S1	C9	C8	176.6°	180.0°
S1	C12	C11	H9	179.7°	179.8°
C11	C10	C9	S1	4.1°	0.2°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	C8	175.8°	180.0°
S1	C9	C10	C8	179.8°	179.7°
S1	C9	C8	C13	139.2°	60.6°
S1	C9	C8	C7	96.0°	59.7°
S1	C9	C8	H7	21.8°	179.6°
S1	C9	C10	H8	176.0°	179.7°
C10	C9	C8	C13	40.7°	119.7°
C10	C9	C8	C7	84.1°	120.0°
C10	C9	C8	H7	158.0°	0.1°
C9	C10	C11	H9	177.1°	179.9°
C9	C8	C13	C7	122.4°	120.1°
C9	C8	C13	H7	117.6°	119.9°
C9	C8	C13	C4	163.0°	170.0°
C9	C8	C7	H7	118.2°	120.0°
C9	C8	C7	C6	170.0°	170.2°
C9	C8	C7	H5	49.6°	50.2°
C9	C8	C7	H6	69.5°	69.9°
C8	C9	C10	H8	4.2°	0.0°
C9	C8	C13	H10	76.9°	50.6°
C9	C8	C13	H11	42.8°	70.0°
C8	C13	C4	H10	120.1°	119.6°
C8	C13	C4	H11	120.2°	119.9°
C13	C8	C7	H7	120.0°	119.9°
C8	C13	C4	O2	162.8°	163.1°
C8	C13	C4	C5	17.1°	16.5°
C13	C8	C7	C6	48.2°	69.7°
C13	C8	C7	H5	72.2°	170.3°
C13	C8	C7	H6	168.7°	50.2°
C8	C13	H10	H11	119.5°	120.5°
C4	C13	C8	C7	40.6°	49.9°
C13	C4	O2	C5	179.9°	179.7°
C13	C4	O2	C3	179.9°	179.9°
C13	C4	C5	C6	0.5°	0.4°
C13	C4	C5	C2	179.8°	180.0°
C4	C13	C8	H7	79.4°	70.1°
C4	C13	H10	H11	119.5°	120.6°
C8	C7	C6	H5	120.4°	120.0°
C8	C7	C6	H6	120.4°	120.0°
C8	C7	C6	C5	30.7°	49.2°
C8	C7	C6	H3	152.0°	70.4°
C8	C7	C6	H4	90.5°	169.0°
C8	C7	H5	H6	118.6°	120.1°
C7	C8	C13	H10	160.7°	69.5°
C7	C8	C13	H11	79.6°	169.9°
O2	C4	C5	C6	179.6°	179.9°
O2	C4	C5	C2	0.3°	0.4°
C4	O2	C3	C2	0.1°	0.0°
C4	O2	C3	H2	179.9°	180.0°
O2	C4	C13	H10	42.7°	77.3°
O2	C4	C13	H11	77.0°	43.2°
C5	C4	O2	C3	0.2°	0.2°
C4	C5	C6	C7	6.6°	16.2°
C4	C5	C6	C2	179.2°	179.4°
C4	C5	C2	C3	0.2°	0.4°
C4	C5	C2	C1	179.7°	179.9°
C4	C5	C6	H3	127.9°	103.5°
C4	C5	C6	H4	114.6°	135.9°
C5	C4	C13	H10	137.2°	103.1°
C5	C4	C13	H11	103.1°	136.4°
O2	C3	C2	C5	0.1°	0.2°
O2	C3	C2	H2	180.0°	180.0°
O2	C3	C2	C1	179.8°	179.9°
C7	C6	C5	H3	121.2°	119.7°
C7	C6	C5	H4	121.2°	119.7°
C7	C6	C5	C2	172.6°	163.3°
C7	C6	H3	H4	116.1°	120.5°
C6	C7	H5	H6	118.7°	120.1°
C6	C7	C8	H7	71.8°	50.2°
C6	C5	C2	C3	179.5°	179.9°
C6	C5	C2	C1	0.4°	0.4°
C5	C6	H3	H4	116.1°	120.6°
C5	C6	C7	H5	89.7°	169.2°
C5	C6	C7	H6	151.2°	70.7°
C5	C2	C3	C1	179.9°	179.7°
C5	C2	C1	O3	113.4°	0.3°
C5	C2	C1	O1	66.6°	179.7°
C5	C2	C3	H2	180.0°	179.8°
C2	C5	C6	H3	51.3°	77.1°
C2	C5	C6	H4	66.2°	43.5°
C3	C2	C1	O3	66.7°	180.0°
C3	C2	C1	O1	113.3°	0.0°
C2	C1	O3	O1	180.0°	180.0°
C2	C1	O1	H1	180.0°	180.0°
C1	C2	C3	H2	0.1°	0.0°
O3	C1	O1	H1	0.0°	0.1°
H3	C6	C7	H5	31.5°	49.5°
H3	C6	C7	H6	87.6°	169.6°
H4	C6	C7	H5	149.1°	71.1°
H4	C6	C7	H6	29.9°	49.0°
H5	C7	C8	H7	167.8°	69.8°
H6	C7	C8	H7	48.7°	170.1°
H7	C8	C13	H10	40.7°	170.5°
H7	C8	C13	H11	160.4°	49.9°
H8	C10	C11	H9	2.9°	0.1°

Release date:	2026-05-20
Definition date:	2025-03-24
Last modified:	2026-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	7I9B