Summary Geometry PCM/PTM Related PDB entries

A1INH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	sing	1.53Å	1.48Å
C3	C4	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.51Å
C5	C6	sing	1.51Å	1.51Å
C14	O2	sing	1.43Å	1.44Å
C11	C6	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
O2	P1	sing	1.61Å	1.56Å
C6	C7	sing	1.38Å	1.39Å	Aromatic
C10	C9	doub	1.39Å	1.39Å	Aromatic
P1	C13	sing	1.82Å	1.80Å
P1	O1	sing	1.61Å	1.48Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.53Å	1.51Å
C9	C8	sing	1.39Å	1.39Å	Aromatic
C9	S1	sing	1.76Å	1.75Å
C12	S1	sing	1.81Å	1.81Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.08Å	1.08Å
C8	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C10	H20	sing	1.08Å	1.08Å
C13	H21	sing	1.09Å	1.10Å
C13	H22	sing	1.09Å	1.10Å
O1	H23	sing	0.97Å	0.95Å
C14	H24	sing	1.09Å	1.10Å
C14	H25	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	O2	105.0°	109.5°
C14	C15	H17	109.5°	109.4°
C14	C15	H18	109.5°	109.5°
C14	C15	H19	109.4°	109.5°
C15	C14	H24	110.6°	109.5°
C15	C14	H25	110.6°	109.5°
C4	C3	C2	113.8°	109.5°
C3	C4	C5	117.9°	109.5°
C4	C3	H6	108.4°	109.5°
C4	C3	H7	108.4°	109.4°
C3	C4	H8	107.3°	109.5°
C3	C4	H9	107.3°	109.5°
C3	C2	C1	113.6°	109.4°
C3	C2	H4	108.4°	109.5°
C3	C2	H5	108.4°	109.5°
C2	C3	H6	108.4°	109.5°
C2	C3	H7	108.4°	109.5°
C4	C5	C6	115.3°	109.5°
C5	C4	H8	107.3°	109.5°
C5	C4	H9	107.4°	109.5°
C4	C5	H10	108.0°	109.5°
C4	C5	H11	108.0°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.4°	109.5°
C1	C2	H5	108.4°	109.4°
C5	C6	C11	120.7°	119.9°
C5	C6	C7	120.9°	120.0°
C6	C5	H10	108.0°	109.4°
C6	C5	H11	108.0°	109.5°
C14	O2	P1	121.7°	123.0°
O2	C14	H24	110.6°	109.4°
O2	C14	H25	110.6°	109.5°
C6	C11	C10	121.1°	120.1°
C11	C6	C7	118.4°	120.2°
C6	C11	H14	119.5°	120.0°
C11	C10	C9	119.9°	119.9°
C10	C11	H14	119.4°	120.0°
C11	C10	H20	120.0°	120.0°
O2	P1	C13	109.2°	102.0°
O2	P1	O1	108.2°	102.0°
C6	C7	C8	121.3°	120.1°
C6	C7	H12	119.3°	119.9°
C10	C9	C8	119.6°	119.9°
C10	C9	S1	120.0°	120.0°
C9	C10	H20	120.0°	120.1°
C13	P1	O1	110.8°	102.0°
P1	C13	C12	111.6°	109.5°
P1	C13	H21	108.9°	109.5°
P1	C13	H22	108.9°	109.5°
P1	O1	H23	109.5°	114.0°
C7	C8	C9	119.7°	119.9°
C8	C7	H12	119.4°	120.0°
C7	C8	H13	120.2°	120.0°
C13	C12	S1	110.7°	109.5°
C13	C12	H15	109.2°	109.5°
C13	C12	H16	109.1°	109.4°
C12	C13	H21	108.9°	109.5°
C12	C13	H22	108.9°	109.4°
C8	C9	S1	120.3°	120.1°
C9	C8	H13	120.2°	120.1°
C9	S1	C12	99.0°	103.0°
S1	C12	H15	109.2°	109.5°
S1	C12	H16	109.2°	109.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.4°	109.4°
H2	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.5°
H6	C3	H7	109.5°	109.4°
H8	C4	H9	109.5°	109.4°
H10	C5	H11	109.5°	109.5°
H15	C12	H16	109.5°	109.5°
H17	C15	H18	109.5°	109.5°
H17	C15	H19	109.5°	109.4°
H18	C15	H19	109.5°	109.6°
H21	C13	H22	109.5°	109.4°
H24	C14	H25	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	O2	H24	119.3°	120.0°
C15	C14	O2	H25	119.3°	120.0°
C15	C14	O2	P1	165.7°	180.0°
C14	C15	H17	H18	120.0°	120.0°
C14	C15	H17	H19	120.0°	120.0°
C14	C15	H18	H19	120.0°	120.1°
C15	C14	H24	H25	122.1°	120.0°
C4	C3	C2	H6	120.6°	120.0°
C4	C3	C2	H7	120.7°	119.9°
C3	C4	C5	H8	121.2°	120.1°
C3	C4	C5	H9	121.2°	120.0°
C4	C3	C2	C1	68.8°	180.0°
C3	C4	C5	C6	18.9°	180.0°
C4	C3	C2	H4	170.6°	60.0°
C4	C3	C2	H5	51.8°	60.1°
C4	C3	H6	H7	118.0°	119.9°
C3	C4	H8	H9	116.2°	120.0°
C3	C4	C5	H10	139.7°	60.0°
C3	C4	C5	H11	102.0°	60.0°
C2	C3	C4	C5	122.3°	180.0°
C3	C2	C1	H4	120.6°	120.0°
C3	C2	C1	H5	120.6°	119.9°
C3	C2	C1	H1	180.0°	60.0°
C3	C2	C1	H2	60.0°	60.0°
C3	C2	C1	H3	60.0°	180.0°
C3	C2	H4	H5	118.1°	120.0°
C2	C3	H6	H7	118.0°	120.1°
C2	C3	C4	H8	1.1°	59.9°
C2	C3	C4	H9	116.5°	60.0°
C4	C5	C6	H10	120.9°	120.0°
C4	C5	C6	H11	120.9°	120.0°
C4	C5	C6	C11	83.6°	90.3°
C4	C5	C6	C7	94.8°	90.0°
C5	C4	C3	H6	1.6°	59.9°
C5	C4	C3	H7	117.1°	60.0°
C5	C4	H8	H9	116.2°	120.0°
C4	C5	H10	H11	117.3°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	H4	H5	118.1°	120.0°
C1	C2	C3	H6	51.8°	60.0°
C1	C2	C3	H7	170.5°	60.0°
C5	C6	C11	C7	178.4°	179.7°
C5	C6	C11	C10	178.4°	180.0°
C5	C6	C7	C8	178.6°	180.0°
C6	C5	C4	H8	102.3°	60.0°
C6	C5	C4	H9	140.1°	60.0°
C6	C5	H10	H11	117.3°	120.0°
C5	C6	C7	H12	1.4°	0.0°
C5	C6	C11	H14	1.6°	0.0°
C14	O2	P1	C13	60.0°	175.0°
C14	O2	P1	O1	179.4°	69.7°
O2	C14	C15	H17	180.0°	60.0°
O2	C14	C15	H18	60.0°	60.0°
O2	C14	C15	H19	60.0°	179.9°
O2	C14	H24	H25	122.0°	120.0°
C6	C11	C10	H14	180.0°	179.9°
C6	C11	C10	C9	1.3°	0.1°
C11	C6	C7	C8	0.2°	0.3°
C11	C6	C5	H10	155.5°	149.8°
C11	C6	C5	H11	37.3°	29.7°
C11	C6	C7	H12	179.8°	179.8°
C6	C11	C10	H20	178.7°	180.0°
C10	C11	C6	C7	0.0°	0.2°
C11	C10	C9	H20	180.0°	179.9°
C11	C10	C9	C8	2.3°	0.4°
C11	C10	C9	S1	178.4°	180.0°
O2	P1	C13	O1	119.1°	105.2°
O2	P1	C13	C12	152.1°	165.0°
O2	P1	C13	H21	31.8°	45.0°
O2	P1	C13	H22	87.6°	75.0°
O2	P1	O1	H23	180.0°	74.7°
P1	O2	C14	H24	46.4°	60.0°
P1	O2	C14	H25	75.0°	60.0°
C6	C7	C8	H12	180.0°	179.9°
C6	C7	C8	C9	0.9°	0.0°
C7	C6	C5	H10	26.1°	30.0°
C7	C6	C5	H11	144.4°	150.0°
C6	C7	C8	H13	179.1°	180.0°
C7	C6	C11	H14	180.0°	179.7°
C10	C9	C8	C7	2.1°	0.3°
C10	C9	C8	S1	176.1°	179.7°
C10	C9	S1	C12	102.3°	0.3°
C10	C9	C8	H13	177.9°	179.7°
C9	C10	C11	H14	178.7°	180.0°
P1	C13	C12	H21	120.3°	120.1°
P1	C13	C12	H22	120.3°	120.0°
P1	C13	C12	S1	178.7°	180.0°
P1	C13	C12	H15	61.2°	60.0°
P1	C13	C12	H16	58.5°	60.0°
P1	C13	H21	H22	119.0°	120.0°
C13	P1	O1	H23	60.4°	179.9°
O1	P1	C13	C12	33.0°	89.8°
O1	P1	C13	H21	87.3°	150.2°
O1	P1	C13	H22	153.3°	30.2°
C7	C8	C9	H13	180.0°	180.0°
C7	C8	C9	S1	178.2°	180.0°
C13	C12	S1	C9	94.7°	180.0°
C13	C12	S1	H15	120.2°	120.0°
C13	C12	S1	H16	120.2°	120.0°
C13	C12	H15	H16	119.4°	119.9°
C12	C13	H21	H22	119.0°	119.9°
C8	C9	S1	C12	73.8°	180.0°
C9	C8	C7	H12	179.1°	180.0°
C8	C9	C10	H20	177.7°	179.8°
S1	C9	C8	H13	1.8°	0.0°
C9	S1	C12	H15	145.1°	60.0°
C9	S1	C12	H16	25.4°	60.0°
S1	C9	C10	H20	1.5°	0.1°
S1	C12	H15	H16	119.5°	120.0°
S1	C12	C13	H21	58.4°	59.9°
S1	C12	C13	H22	61.0°	60.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	C2	H4	59.4°	60.0°
H1	C1	C2	H5	59.4°	180.0°
H2	C1	C2	H4	179.4°	180.0°
H2	C1	C2	H5	60.7°	59.9°
H3	C1	C2	H4	60.6°	60.0°
H3	C1	C2	H5	179.3°	60.1°
H4	C2	C3	H6	68.8°	180.0°
H4	C2	C3	H7	49.9°	60.0°
H5	C2	C3	H6	172.5°	59.9°
H5	C2	C3	H7	68.8°	180.0°
H6	C3	C4	H8	119.5°	180.0°
H6	C3	C4	H9	122.9°	60.0°
H7	C3	C4	H8	121.7°	60.1°
H7	C3	C4	H9	4.1°	180.0°
H8	C4	C5	H10	18.6°	179.9°
H8	C4	C5	H11	136.9°	60.1°
H9	C4	C5	H10	99.0°	60.0°
H9	C4	C5	H11	19.3°	180.0°
H12	C7	C8	H13	0.8°	0.0°
H14	C11	C10	H20	1.3°	0.1°
H15	C12	C13	H21	178.5°	179.9°
H15	C12	C13	H22	59.2°	60.1°
H16	C12	C13	H21	61.8°	60.1°
H16	C12	C13	H22	178.8°	NaN°
H17	C15	H18	H19	120.0°	120.0°
H17	C15	C14	H24	60.7°	60.0°
H17	C15	C14	H25	60.7°	180.0°
H18	C15	C14	H24	59.3°	179.9°
H18	C15	C14	H25	179.3°	60.1°
H19	C15	C14	H24	179.3°	60.0°
H19	C15	C14	H25	59.3°	60.0°

Release date:	2025-07-16
Definition date:	2024-09-09
Last modified:	2025-07-11
Release status:	REL
Processing site:	PDBE
Derived from:	9GOD