Summary Geometry PCM/PTM Related PDB entries

A1EQH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	S	doub	1.42Å	1.42Å
S	C	sing	1.76Å	1.69Å
S	O1	doub	1.42Å	1.41Å
C20	C	doub	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C	C1	sing	1.38Å	1.39Å	Aromatic
C19	C18	doub	1.38Å	1.39Å	Aromatic
C1	C2	doub	1.39Å	1.38Å	Aromatic
C18	C2	sing	1.39Å	1.38Å	Aromatic
C2	O2	sing	1.36Å	1.39Å
O2	C3	sing	1.36Å	1.39Å
C3	C17	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
F	C13	sing	1.35Å	1.36Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C16	C6	doub	1.39Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.38Å	Aromatic
C5	C6	sing	1.39Å	1.38Å	Aromatic
C6	N	sing	1.40Å	1.44Å
C15	N	sing	1.39Å	1.39Å
C15	C8	doub	1.39Å	1.37Å	Aromatic
C12	C9	doub	1.39Å	1.39Å	Aromatic
N	C7	sing	1.35Å	1.40Å
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.40Å	1.39Å
C9	N2	sing	1.40Å	1.37Å
C7	O3	doub	1.22Å	1.22Å
C7	N1	sing	1.35Å	1.37Å
N2	C10	sing	1.46Å	1.47Å
C10	C11	sing	1.53Å	1.54Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C11	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C18	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C20	H10	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C4	H15	sing	1.08Å	1.08Å
C5	H16	sing	1.08Å	1.08Å
N1	H17	sing	0.97Å	1.00Å
N2	H18	sing	0.97Å	1.00Å
S	F1	sing	1.61Å	1.48Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	S	C	111.8°	106.4°
O	S	O1	115.7°	123.1°
O	S	F1	102.0°	106.4°
C	S	O1	108.0°	106.4°
S	C	C20	122.0°	119.9°
S	C	C1	117.1°	119.9°
C	S	F1	90.3°	107.2°
O1	S	F1	126.3°	106.4°
C	C20	C19	118.8°	120.1°
C20	C	C1	120.9°	120.1°
C	C20	H10	120.6°	120.0°
C20	C19	C18	120.8°	120.1°
C20	C19	H9	119.6°	120.0°
C19	C20	H10	120.6°	119.9°
C	C1	C2	119.3°	119.9°
C	C1	H12	120.3°	120.1°
C19	C18	C2	119.4°	120.0°
C19	C18	H8	120.3°	120.0°
C18	C19	H9	119.6°	120.0°
C1	C2	C18	120.6°	119.9°
C1	C2	O2	117.3°	120.0°
C2	C1	H12	120.3°	120.0°
C18	C2	O2	122.1°	120.1°
C2	C18	H8	120.3°	120.0°
C2	O2	C3	121.2°	118.0°
O2	C3	C17	119.8°	120.0°
O2	C3	C4	119.8°	120.0°
C17	C3	C4	120.4°	120.1°
C3	C17	C16	119.8°	120.0°
C3	C17	H7	120.1°	120.0°
C3	C4	C5	119.7°	120.0°
C3	C4	H15	120.1°	120.1°
C17	C16	C6	119.9°	120.0°
C17	C16	H6	120.1°	120.0°
C16	C17	H7	120.1°	120.1°
F	C13	C14	118.1°	119.9°
F	C13	C12	117.8°	119.8°
C4	C5	C6	120.1°	119.9°
C5	C4	H15	120.2°	119.9°
C4	C5	H16	119.9°	120.0°
C16	C6	C5	120.2°	120.0°
C16	C6	N	119.8°	120.0°
C6	C16	H6	120.1°	120.0°
C13	C14	C15	116.8°	120.0°
C14	C13	C12	124.0°	120.3°
C13	C14	H14	121.6°	120.0°
C14	C15	N	132.6°	133.3°
C14	C15	C8	121.0°	119.9°
C15	C14	H14	121.6°	120.0°
C13	C12	C9	117.7°	120.2°
C13	C12	H13	121.1°	119.9°
C5	C6	N	120.0°	120.0°
C6	C5	H16	120.0°	120.1°
C6	N	C15	126.2°	125.8°
C6	N	C7	124.0°	125.8°
N	C15	C8	106.4°	106.8°
C15	N	C7	109.8°	108.4°
C15	C8	C9	120.6°	119.9°
C15	C8	N1	108.6°	106.8°
C12	C9	C8	119.8°	119.8°
C12	C9	N2	121.5°	120.1°
C9	C12	H13	121.1°	119.9°
N	C7	O3	126.8°	125.2°
N	C7	N1	105.6°	109.7°
C9	C8	N1	130.8°	133.3°
C8	C9	N2	118.7°	120.1°
C8	N1	C7	109.7°	108.3°
C8	N1	H17	125.1°	125.9°
C9	N2	C10	123.2°	120.0°
C9	N2	H18	105.9°	120.0°
O3	C7	N1	127.6°	125.1°
C7	N1	H17	125.2°	125.9°
N2	C10	C11	108.4°	109.5°
N2	C10	H1	109.8°	109.5°
N2	C10	H2	109.7°	109.5°
C10	N2	H18	106.0°	120.0°
C11	C10	H1	109.7°	109.5°
C11	C10	H2	109.7°	109.5°
C10	C11	H3	109.5°	109.5°
C10	C11	H4	109.5°	109.5°
C10	C11	H5	109.5°	109.5°
H1	C10	H2	109.5°	109.5°
H3	C11	H4	109.4°	109.5°
H3	C11	H5	109.5°	109.4°
H4	C11	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	S	C	O1	128.3°	132.9°
O	S	C	F1	103.1°	113.5°
O	S	O1	F1	129.7°	122.9°
O	S	C	C20	12.6°	90.0°
O	S	C	C1	167.5°	90.0°
C	S	O1	F1	104.2°	114.1°
S	C	C20	C1	179.9°	180.0°
S	C	C20	C19	179.7°	180.0°
S	C	C1	C2	179.1°	179.9°
S	C	C20	H10	0.3°	0.0°
S	C	C1	H12	0.9°	0.0°
O1	S	C	C20	141.0°	137.1°
O1	S	C	C1	39.1°	42.9°
C	C20	C19	H10	180.0°	180.0°
C	C20	C19	C18	1.1°	0.1°
C20	C	C1	C2	0.8°	0.0°
C	C20	C19	H9	178.9°	180.0°
C20	C	C1	H12	179.1°	180.0°
C20	C	S	F1	90.5°	23.5°
C19	C20	C	C1	0.2°	0.0°
C20	C19	C18	H9	180.0°	180.0°
C20	C19	C18	C2	1.7°	0.0°
C20	C19	C18	H8	178.3°	179.8°
C	C1	C2	H12	180.0°	179.9°
C	C1	C2	C18	0.2°	0.1°
C	C1	C2	O2	179.4°	179.8°
C1	C	C20	H10	179.8°	180.0°
C1	C	S	F1	89.4°	156.5°
C19	C18	C2	C1	1.0°	0.0°
C19	C18	C2	H8	180.0°	179.7°
C19	C18	C2	O2	179.3°	179.7°
C18	C19	C20	H10	178.9°	179.9°
C1	C2	C18	O2	179.7°	179.7°
C1	C2	O2	C3	171.5°	104.6°
C1	C2	C18	H8	179.0°	179.7°
C18	C2	O2	C3	8.9°	75.7°
C2	C18	C19	H9	178.3°	180.0°
C18	C2	C1	H12	179.8°	180.0°
C2	O2	C3	C17	113.6°	5.6°
C2	O2	C3	C4	68.2°	174.4°
O2	C2	C18	H8	0.7°	0.0°
O2	C2	C1	H12	0.6°	0.3°
O2	C3	C17	C4	178.1°	180.0°
O2	C3	C17	C16	178.8°	179.9°
O2	C3	C4	C5	178.6°	180.0°
O2	C3	C17	H7	1.2°	0.1°
O2	C3	C4	H15	1.4°	0.0°
C3	C17	C16	H7	180.0°	179.9°
C17	C3	C4	C5	0.4°	0.0°
C3	C17	C16	C6	0.1°	0.1°
C3	C17	C16	H6	179.9°	179.8°
C17	C3	C4	H15	179.6°	180.0°
C4	C3	C17	C16	0.6°	0.1°
C3	C4	C5	H15	180.0°	180.0°
C3	C4	C5	C6	0.5°	0.0°
C4	C3	C17	H7	179.4°	180.0°
C3	C4	C5	H16	179.5°	180.0°
C17	C16	C6	H6	180.0°	179.7°
C17	C16	C6	C5	1.0°	0.0°
C17	C16	C6	N	179.6°	179.7°
F	C13	C14	C12	179.4°	179.7°
F	C13	C14	C15	179.3°	179.7°
F	C13	C12	C9	179.3°	179.7°
F	C13	C12	H13	0.7°	0.3°
F	C13	C14	H14	0.7°	0.3°
C4	C5	C6	C16	1.2°	0.0°
C4	C5	C6	H16	180.0°	180.0°
C4	C5	C6	N	179.8°	179.8°
C16	C6	C5	N	178.6°	179.8°
C16	C6	N	C15	50.3°	114.5°
C16	C6	N	C7	127.8°	65.5°
C6	C16	C17	H7	179.9°	180.0°
C16	C6	C5	H16	178.8°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	N	179.3°	180.0°
C13	C14	C15	C8	0.6°	0.0°
C14	C13	C12	C9	0.1°	0.0°
C14	C13	C12	H13	179.9°	180.0°
C15	C14	C13	C12	0.1°	0.0°
C14	C15	N	C6	2.0°	0.1°
C14	C15	N	C8	178.8°	180.0°
C14	C15	N	C7	179.7°	180.0°
C14	C15	C8	C9	1.1°	0.0°
C14	C15	C8	N1	179.8°	180.0°
C13	C12	C9	H13	180.0°	180.0°
C13	C12	C9	C8	0.6°	0.0°
C13	C12	C9	N2	179.8°	180.0°
C12	C13	C14	H14	179.9°	180.0°
C5	C6	N	C15	131.1°	65.7°
C5	C6	N	C7	50.8°	114.3°
C5	C6	C16	H6	179.0°	179.7°
C6	C5	C4	H15	179.5°	180.0°
C6	N	C15	C7	178.3°	180.0°
C6	N	C15	C8	179.2°	180.0°
C6	N	C7	O3	2.7°	0.0°
C6	N	C7	N1	178.9°	180.0°
N	C6	C16	H6	0.4°	0.0°
N	C6	C5	H16	0.2°	0.2°
N	C15	C8	C9	179.9°	180.0°
N	C15	C8	N1	0.8°	0.0°
C15	N	C7	O3	179.0°	180.0°
C15	N	C7	N1	0.6°	0.0°
N	C15	C14	H14	0.7°	0.0°
C15	C8	C9	C12	1.1°	0.0°
C8	C15	N	C7	0.9°	0.0°
C15	C8	C9	N1	178.8°	180.0°
C15	C8	C9	N2	179.6°	180.0°
C15	C8	N1	C7	0.5°	0.0°
C8	C15	C14	H14	179.4°	180.0°
C15	C8	N1	H17	179.5°	180.0°
C12	C9	C8	N2	179.2°	180.0°
C12	C9	C8	N1	179.9°	180.0°
C12	C9	N2	C10	0.9°	0.0°
C12	C9	N2	H18	121.0°	180.0°
N	C7	N1	C8	0.1°	0.0°
N	C7	O3	N1	178.0°	180.0°
N	C7	N1	H17	179.9°	180.0°
C9	C8	N1	C7	179.4°	179.9°
C8	C9	N2	C10	178.3°	180.0°
C8	C9	C12	H13	179.4°	180.0°
C9	C8	N1	H17	0.6°	0.0°
C8	C9	N2	H18	59.8°	0.1°
N1	C8	C9	N2	0.8°	0.1°
C8	N1	C7	O3	178.4°	180.0°
C8	N1	C7	H17	180.0°	180.0°
C9	N2	C10	H18	121.9°	180.0°
C9	N2	C10	C11	161.8°	180.0°
C9	N2	C10	H1	41.9°	60.0°
C9	N2	C10	H2	78.4°	60.0°
N2	C9	C12	H13	0.2°	0.0°
O3	C7	N1	H17	1.6°	0.0°
N2	C10	C11	H1	119.9°	120.0°
N2	C10	C11	H2	119.8°	120.0°
N2	C10	H1	H2	120.5°	120.0°
N2	C10	C11	H3	180.0°	60.0°
N2	C10	C11	H4	60.0°	60.0°
N2	C10	C11	H5	60.0°	180.0°
C11	C10	H1	H2	120.5°	120.0°
C10	C11	H3	H4	120.0°	120.0°
C10	C11	H3	H5	120.0°	120.0°
C10	C11	H4	H5	120.0°	120.0°
C11	C10	N2	H18	76.4°	0.0°
H1	C10	C11	H3	60.2°	60.0°
H1	C10	C11	H4	179.9°	180.0°
H1	C10	C11	H5	59.9°	60.0°
H1	C10	N2	H18	163.8°	120.0°
H2	C10	C11	H3	60.2°	180.0°
H2	C10	C11	H4	59.8°	60.0°
H2	C10	C11	H5	179.8°	60.0°
H2	C10	N2	H18	43.5°	120.0°
H3	C11	H4	H5	120.0°	119.9°
H6	C16	C17	H7	0.1°	0.3°
H8	C18	C19	H9	1.7°	0.3°
H9	C19	C20	H10	1.1°	0.0°
H15	C4	C5	H16	0.5°	0.1°

Release date:	2025-06-25
Definition date:	2025-05-15
Last modified:	2025-06-20
Release status:	REL
Processing site:	PDBC
Derived from:	9M3R