Summary Geometry PCM/PTM Related PDB entries

A1B6S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C1	doub	0.00Å	1.21Å
O1	C1	sing	0.00Å	1.21Å
C1	C2	sing	0.00Å	1.45Å
C2	C3	doub	0.00Å	1.35Å	Aromatic
C2	C5	sing	0.00Å	1.41Å	Aromatic
C3	O3	sing	0.00Å	1.36Å	Aromatic
C5	C6	sing	0.00Å	1.49Å
C5	C4	doub	0.00Å	1.35Å	Aromatic
C6	C7	sing	0.00Å	1.54Å
O3	C4	sing	0.00Å	1.37Å	Aromatic
C4	C14	sing	0.00Å	1.48Å
C7	C8	sing	0.00Å	1.51Å
C14	C8	sing	0.00Å	1.53Å
C8	C9	sing	0.00Å	1.51Å
O4	N1	sing	0.00Å	1.31Å
C9	N1	doub	0.00Å	1.38Å	Aromatic
C9	C10	sing	0.00Å	1.37Å	Aromatic
N1	C13	sing	0.00Å	1.34Å	Aromatic
C10	C11	doub	0.00Å	1.38Å	Aromatic
C13	C12	doub	0.00Å	1.38Å	Aromatic
C11	C12	sing	0.00Å	1.38Å	Aromatic
C3	H1	sing	0.00Å	1.08Å
C8	H2	sing	0.00Å	1.10Å
C6	H3	sing	0.00Å	1.10Å
C6	H4	sing	0.00Å	1.10Å
C7	H5	sing	0.00Å	1.10Å
C7	H6	sing	0.00Å	1.10Å
O1	H7	sing	0.00Å	0.95Å
C10	H8	sing	0.00Å	1.08Å
C11	H9	sing	0.00Å	1.08Å
C12	H10	sing	0.00Å	1.08Å
C13	H11	sing	0.00Å	1.08Å
O4	H12	sing	0.00Å	0.95Å
C14	H13	sing	0.00Å	1.10Å
C14	H14	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	O1	120.9°	90.0°
O2	C1	C2	118.1°	90.0°
O1	C1	C2	121.0°	90.0°
C1	O1	H7	109.5°	90.0°
C1	C2	C3	124.3°	90.0°
C1	C2	C5	128.7°	90.0°
C3	C2	C5	106.9°	90.0°
C2	C3	O3	109.9°	90.0°
C2	C3	H1	125.0°	90.0°
C2	C5	C6	130.7°	90.0°
C2	C5	C4	106.8°	90.0°
C3	O3	C4	106.3°	90.0°
O3	C3	H1	125.1°	90.0°
C6	C5	C4	122.4°	90.0°
C5	C6	C7	106.9°	90.0°
C5	C6	H3	110.1°	90.0°
C5	C6	H4	110.1°	90.0°
C5	C4	O3	110.1°	90.0°
C5	C4	C14	127.3°	90.0°
C6	C7	C8	112.2°	90.0°
C7	C6	H3	110.1°	90.0°
C7	C6	H4	110.1°	90.0°
C6	C7	H5	108.8°	90.0°
C6	C7	H6	108.8°	90.0°
O3	C4	C14	122.6°	90.0°
C4	C14	C8	110.0°	90.0°
C4	C14	H13	109.3°	90.0°
C4	C14	H14	109.3°	90.0°
C7	C8	C14	110.8°	90.0°
C7	C8	C9	111.6°	90.0°
C7	C8	H2	107.3°	90.0°
C8	C7	H5	108.8°	90.0°
C8	C7	H6	108.8°	90.0°
C14	C8	C9	112.4°	90.0°
C14	C8	H2	107.1°	90.0°
C8	C14	H13	109.3°	90.0°
C8	C14	H14	109.4°	90.0°
C8	C9	N1	118.3°	90.0°
C8	C9	C10	123.0°	90.0°
C9	C8	H2	107.3°	90.0°
O4	N1	C9	120.2°	90.0°
O4	N1	C13	119.4°	90.0°
N1	O4	H12	109.5°	90.0°
N1	C9	C10	118.8°	90.0°
C9	N1	C13	120.4°	90.0°
C9	C10	C11	120.5°	90.0°
C9	C10	H8	119.8°	90.0°
N1	C13	C12	120.2°	90.0°
N1	C13	H11	119.9°	90.0°
C10	C11	C12	118.9°	90.0°
C11	C10	H8	119.8°	90.0°
C10	C11	H9	120.6°	90.0°
C13	C12	C11	119.4°	90.0°
C13	C12	H10	120.3°	90.0°
C12	C13	H11	119.9°	90.0°
C12	C11	H9	120.6°	90.0°
C11	C12	H10	120.3°	90.0°
H3	C6	H4	109.5°	90.0°
H5	C7	H6	109.5°	90.0°
H13	C14	H14	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	O1	C2	178.5°	90.0°
O2	C1	C2	C3	14.9°	90.0°
O2	C1	C2	C5	164.9°	90.0°
O2	C1	O1	H7	0.0°	90.0°
O1	C1	C2	C3	163.6°	90.0°
O1	C1	C2	C5	16.6°	90.0°
C1	C2	C3	C5	179.8°	90.0°
C1	C2	C3	O3	179.7°	90.0°
C1	C2	C5	C6	1.3°	90.0°
C1	C2	C5	C4	179.4°	90.0°
C1	C2	C3	H1	0.3°	90.0°
C2	C1	O1	H7	178.5°	90.0°
C2	C3	O3	H1	180.0°	90.0°
C3	C2	C5	C6	178.9°	90.0°
C3	C2	C5	C4	0.8°	90.0°
C2	C3	O3	C4	0.1°	90.0°
C5	C2	C3	O3	0.5°	90.0°
C2	C5	C6	C4	177.9°	90.0°
C2	C5	C6	C7	156.3°	90.0°
C2	C5	C4	O3	0.8°	90.0°
C2	C5	C4	C14	179.5°	90.0°
C5	C2	C3	H1	179.5°	90.0°
C2	C5	C6	H3	84.1°	90.0°
C2	C5	C6	H4	36.7°	90.0°
C3	O3	C4	C5	0.4°	90.0°
C3	O3	C4	C14	179.9°	90.0°
C5	C6	C7	H3	119.6°	90.0°
C5	C6	C7	H4	119.6°	90.0°
C6	C5	C4	O3	179.1°	90.0°
C6	C5	C4	C14	1.2°	90.0°
C5	C6	C7	C8	53.4°	90.0°
C5	C6	H3	H4	121.2°	90.0°
C5	C6	C7	H5	173.8°	90.0°
C5	C6	C7	H6	67.0°	90.0°
C4	C5	C6	C7	21.6°	90.0°
C5	C4	O3	C14	179.7°	90.0°
C5	C4	C14	C8	6.5°	90.0°
C4	C5	C6	H3	98.0°	90.0°
C4	C5	C6	H4	141.2°	90.0°
C5	C4	C14	H13	113.6°	90.0°
C5	C4	C14	H14	126.6°	90.0°
C6	C7	C8	H5	120.4°	90.0°
C6	C7	C8	H6	120.4°	90.0°
C6	C7	C8	C14	64.3°	90.0°
C6	C7	C8	C9	169.6°	90.0°
C6	C7	C8	H2	52.3°	90.0°
C7	C6	H3	H4	121.2°	90.0°
C6	C7	H5	H6	118.8°	90.0°
O3	C4	C14	C8	173.1°	90.0°
C4	O3	C3	H1	180.0°	90.0°
O3	C4	C14	H13	66.8°	90.0°
O3	C4	C14	H14	53.1°	90.0°
C4	C14	C8	C7	37.5°	90.0°
C4	C14	C8	H13	120.1°	90.0°
C4	C14	C8	H14	120.1°	90.0°
C4	C14	C8	C9	163.2°	90.0°
C4	C14	C8	H2	79.2°	90.0°
C4	C14	H13	H14	119.7°	90.0°
C7	C8	C14	C9	125.7°	90.0°
C7	C8	C14	H2	116.7°	90.0°
C7	C8	C9	H2	117.3°	90.0°
C7	C8	C9	N1	74.9°	90.0°
C7	C8	C9	C10	103.4°	90.0°
C8	C7	C6	H3	66.2°	90.0°
C8	C7	C6	H4	173.0°	90.0°
C8	C7	H5	H6	118.8°	90.0°
C7	C8	C14	H13	82.6°	90.0°
C7	C8	C14	H14	157.6°	90.0°
C14	C8	C9	H2	117.5°	90.0°
C14	C8	C9	N1	159.8°	90.0°
C14	C8	C9	C10	21.9°	90.0°
C14	C8	C7	H5	175.3°	90.0°
C14	C8	C7	H6	56.1°	90.0°
C8	C14	H13	H14	119.8°	90.0°
C8	C9	N1	O4	9.2°	90.0°
C8	C9	N1	C10	178.4°	90.0°
C8	C9	N1	C13	170.6°	90.0°
C8	C9	C10	C11	177.9°	90.0°
C9	C8	C7	H5	49.2°	90.0°
C9	C8	C7	H6	70.0°	90.0°
C8	C9	C10	H8	2.1°	90.0°
C9	C8	C14	H13	43.1°	90.0°
C9	C8	C14	H14	76.7°	90.0°
O4	N1	C9	C13	179.8°	90.0°
O4	N1	C9	C10	172.5°	90.0°
O4	N1	C13	C12	164.4°	90.0°
O4	N1	C13	H11	15.6°	90.0°
N1	C9	C10	C11	3.8°	90.0°
C9	N1	C13	C12	15.8°	90.0°
N1	C9	C8	H2	42.4°	90.0°
N1	C9	C10	H8	176.2°	90.0°
C9	N1	C13	H11	164.2°	90.0°
C9	N1	O4	H12	180.0°	90.0°
C10	C9	N1	C13	7.8°	90.0°
C9	C10	C11	H8	180.0°	90.0°
C9	C10	C11	C12	7.1°	90.0°
C10	C9	C8	H2	139.3°	90.0°
C9	C10	C11	H9	172.8°	90.0°
N1	C13	C12	H11	180.0°	90.0°
N1	C13	C12	C11	12.2°	90.0°
N1	C13	C12	H10	167.7°	90.0°
C13	N1	O4	H12	0.2°	90.0°
C10	C11	C12	C13	0.7°	90.0°
C10	C11	C12	H9	180.0°	90.0°
C10	C11	C12	H10	179.2°	90.0°
C13	C12	C11	H10	180.0°	90.0°
C13	C12	C11	H9	179.3°	90.0°
C12	C11	C10	H8	172.8°	90.0°
C11	C12	C13	H11	167.8°	90.0°
H2	C8	C7	H5	68.1°	90.0°
H2	C8	C7	H6	172.7°	90.0°
H2	C8	C14	H13	160.7°	90.0°
H2	C8	C14	H14	40.8°	90.0°
H3	C6	C7	H5	54.2°	90.0°
H3	C6	C7	H6	173.4°	90.0°
H4	C6	C7	H5	66.6°	90.0°
H4	C6	C7	H6	52.6°	90.0°
H8	C10	C11	H9	7.2°	90.0°
H9	C11	C12	H10	0.7°	90.0°
H10	C12	C13	H11	12.2°	90.0°

Release date:	2026-05-20
Definition date:	2025-03-24
Last modified:	2026-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	7I91