Summary Geometry PCM/PTM Related PDB entries

A1I0V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.52Å
N1	C1	sing	1.35Å	1.35Å
N1	C3	sing	1.40Å	1.42Å
C1	O1	doub	1.21Å	1.22Å
C4	C3	doub	1.39Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C3	C22	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.40Å	1.39Å	Aromatic
C22	C21	doub	1.38Å	1.38Å	Aromatic
C6	C21	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.48Å	1.48Å
C7	N2	sing	1.35Å	1.37Å	Aromatic
C7	C13	doub	1.38Å	1.40Å	Aromatic
N2	C8	doub	1.32Å	1.34Å	Aromatic
C13	N4	sing	1.40Å	1.39Å
C13	N3	sing	1.37Å	1.39Å	Aromatic
C8	C9	sing	1.41Å	1.41Å	Aromatic
C8	N3	sing	1.38Å	1.38Å	Aromatic
N4	C14	sing	1.47Å	1.45Å
C9	C10	doub	1.36Å	1.36Å	Aromatic
N3	C12	sing	1.37Å	1.37Å	Aromatic
C10	C11	sing	1.41Å	1.41Å	Aromatic
C12	C11	doub	1.35Å	1.35Å	Aromatic
C14	C15	sing	1.51Å	1.51Å
C15	C20	doub	1.38Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C19	C18	doub	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C11	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å
N1	H14	sing	0.97Å	1.00Å
N4	H15	sing	1.01Å	1.00Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C2	CL1	sing	1.80Å	1.85Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	116.2°	120.1°
C2	C1	O1	119.9°	119.9°
C1	C2	H2	106.3°	109.5°
C1	C2	H3	106.3°	109.4°
C1	C2	CL1	121.8°	109.5°
C1	N1	C3	128.0°	120.0°
N1	C1	O1	123.8°	120.0°
C1	N1	H14	116.0°	119.9°
N1	C3	C4	118.5°	120.0°
N1	C3	C22	123.5°	119.9°
C3	N1	H14	116.0°	120.1°
C3	C4	C5	121.1°	120.1°
C4	C3	C22	117.8°	120.1°
C3	C4	H6	119.5°	119.9°
C4	C5	C6	121.4°	119.9°
C4	C5	H5	119.3°	120.1°
C5	C4	H6	119.4°	120.0°
C3	C22	C21	120.5°	120.0°
C3	C22	H13	119.7°	120.0°
C5	C6	C21	117.2°	119.9°
C5	C6	C7	120.7°	120.1°
C6	C5	H5	119.3°	120.0°
C22	C21	C6	121.9°	120.0°
C22	C21	H12	119.1°	120.0°
C21	C22	H13	119.7°	120.0°
C21	C6	C7	122.1°	120.1°
C6	C21	H12	119.1°	120.0°
C6	C7	N2	119.7°	126.0°
C6	C7	C13	130.0°	126.0°
N2	C7	C13	110.3°	108.0°
C7	N2	C8	106.0°	109.2°
C7	C13	N4	134.5°	126.6°
C7	C13	N3	105.4°	106.8°
N2	C8	C9	130.3°	131.9°
N2	C8	N3	111.2°	108.6°
N4	C13	N3	120.0°	126.5°
C13	N4	C14	121.4°	111.0°
C13	N4	H15	106.4°	111.0°
C13	N3	C8	106.9°	107.3°
C13	N3	C12	130.6°	132.3°
C9	C8	N3	118.5°	119.5°
C8	C9	C10	119.1°	119.3°
C8	C9	H7	120.5°	120.4°
C8	N3	C12	122.5°	120.4°
N4	C14	C15	112.5°	109.5°
N4	C14	H10	108.7°	109.4°
N4	C14	H11	108.7°	109.5°
C14	N4	H15	106.4°	111.0°
C9	C10	C11	120.5°	119.8°
C10	C9	H7	120.4°	120.3°
C9	C10	H8	119.7°	120.1°
N3	C12	C11	118.6°	120.6°
N3	C12	H9	120.7°	119.7°
C10	C11	C12	120.8°	120.3°
C10	C11	H1	119.6°	119.8°
C11	C10	H8	119.8°	120.1°
C12	C11	H1	119.6°	119.9°
C11	C12	H9	120.7°	119.7°
C14	C15	C20	120.9°	120.0°
C14	C15	C16	120.5°	120.1°
C15	C14	H10	108.7°	109.5°
C15	C14	H11	108.7°	109.5°
C20	C15	C16	118.5°	120.0°
C15	C20	C19	120.9°	120.0°
C15	C20	H20	119.6°	120.0°
C15	C16	C17	120.6°	120.0°
C15	C16	H16	119.7°	119.9°
C20	C19	C18	119.8°	120.0°
C20	C19	H19	120.1°	120.0°
C19	C20	H20	119.6°	120.0°
C16	C17	C18	120.1°	120.0°
C17	C16	H16	119.7°	120.0°
C16	C17	H17	119.9°	120.0°
C19	C18	C17	120.0°	120.0°
C19	C18	H18	120.0°	119.9°
C18	C19	H19	120.1°	120.0°
C18	C17	H17	119.9°	120.0°
C17	C18	H18	120.0°	120.0°
H2	C2	H3	109.5°	109.5°
H2	C2	CL1	106.3°	109.5°
H3	C2	CL1	106.3°	109.5°
H10	C14	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	O1	176.6°	179.8°
C2	C1	N1	C3	156.6°	175.8°
C1	C2	H2	H3	114.4°	119.9°
C1	C2	H2	CL1	131.1°	120.1°
C1	C2	H3	CL1	131.1°	120.0°
C2	C1	N1	H14	23.4°	4.2°
C1	N1	C3	H14	180.0°	180.0°
C1	N1	C3	C4	165.5°	35.2°
C1	N1	C3	C22	9.3°	144.9°
N1	C1	C2	H2	29.3°	60.2°
N1	C1	C2	H3	145.8°	59.8°
N1	C1	C2	CL1	92.5°	179.8°
C3	N1	C1	O1	20.0°	4.4°
N1	C3	C4	C22	175.1°	180.0°
N1	C3	C4	C5	177.6°	180.0°
N1	C3	C22	C21	177.0°	180.0°
N1	C3	C4	H6	2.4°	0.0°
N1	C3	C22	H13	3.0°	0.0°
O1	C1	C2	H2	154.0°	120.0°
O1	C1	C2	H3	37.4°	120.1°
O1	C1	N1	H14	159.9°	175.6°
O1	C1	C2	CL1	84.3°	0.1°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	C6	1.2°	0.0°
C4	C3	C22	C21	2.2°	0.0°
C3	C4	C5	H5	178.8°	180.0°
C4	C3	C22	H13	177.8°	180.0°
C4	C3	N1	H14	14.6°	144.8°
C5	C4	C3	C22	2.5°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C21	0.5°	0.0°
C4	C5	C6	C7	179.6°	179.7°
C3	C22	C21	H13	180.0°	180.0°
C3	C22	C21	C6	0.5°	0.0°
C22	C3	C4	H6	177.4°	180.0°
C3	C22	C21	H12	179.5°	179.8°
C22	C3	N1	H14	170.6°	35.1°
C5	C6	C21	C22	0.9°	0.0°
C5	C6	C21	C7	179.9°	179.7°
C5	C6	C7	N2	24.5°	145.2°
C5	C6	C7	C13	155.0°	34.7°
C6	C5	C4	H6	178.7°	180.0°
C5	C6	C21	H12	179.1°	179.8°
C22	C21	C6	H12	180.0°	179.7°
C22	C21	C6	C7	179.3°	179.7°
C21	C6	C7	N2	155.6°	35.0°
C21	C6	C7	C13	24.9°	145.0°
C21	C6	C5	H5	179.5°	180.0°
C6	C21	C22	H13	179.5°	180.0°
C6	C7	N2	C13	179.6°	180.0°
C6	C7	N2	C8	179.9°	180.0°
C6	C7	C13	N4	1.8°	0.1°
C6	C7	C13	N3	179.5°	180.0°
C7	C6	C5	H5	0.4°	0.3°
C7	C6	C21	H12	0.8°	0.1°
N2	C7	C13	N4	178.7°	180.0°
N2	C7	C13	N3	0.9°	0.0°
C7	N2	C8	C9	179.8°	180.0°
C7	N2	C8	N3	0.2°	0.1°
C13	C7	N2	C8	0.5°	0.1°
C7	C13	N4	N3	177.5°	179.9°
C7	C13	N3	C8	1.0°	0.0°
C7	C13	N4	C14	109.1°	174.9°
C7	C13	N3	C12	179.8°	179.6°
C7	C13	N4	H15	129.3°	61.1°
N2	C8	N3	C13	0.8°	0.0°
N2	C8	C9	N3	179.6°	180.0°
N2	C8	C9	C10	179.3°	179.7°
N2	C8	N3	C12	179.7°	179.7°
N2	C8	C9	H7	0.6°	0.0°
N4	C13	N3	C8	179.1°	179.9°
C13	N4	C14	H15	121.7°	124.0°
N4	C13	N3	C12	2.1°	0.3°
C13	N4	C14	C15	71.0°	174.5°
C13	N4	C14	H10	49.4°	65.5°
C13	N4	C14	H11	168.5°	54.5°
C13	N3	C8	C9	179.6°	180.0°
C13	N3	C8	C12	178.9°	179.7°
N3	C13	N4	C14	68.4°	5.1°
C13	N3	C12	C11	179.6°	179.7°
C13	N3	C12	H9	0.4°	0.4°
N3	C13	N4	H15	53.3°	118.8°
C8	C9	C10	H7	180.0°	179.7°
C9	C8	N3	C12	0.7°	0.3°
C8	C9	C10	C11	0.8°	0.1°
C8	C9	C10	H8	179.2°	180.0°
N3	C8	C9	C10	0.2°	0.3°
C8	N3	C12	C11	0.9°	0.1°
N3	C8	C9	H7	179.8°	180.0°
C8	N3	C12	H9	179.1°	180.0°
N4	C14	C15	H10	120.5°	120.0°
N4	C14	C15	H11	120.4°	120.0°
N4	C14	C15	C20	101.5°	90.0°
N4	C14	C15	C16	76.8°	89.7°
N4	C14	H10	H11	118.6°	120.0°
C9	C10	C11	H8	180.0°	180.0°
C9	C10	C11	C12	0.6°	0.2°
C9	C10	C11	H1	179.4°	180.0°
N3	C12	C11	C10	0.3°	0.2°
N3	C12	C11	H9	180.0°	179.9°
N3	C12	C11	H1	179.7°	180.0°
C10	C11	C12	H1	180.0°	179.9°
C11	C10	C9	H7	179.2°	179.7°
C10	C11	C12	H9	179.7°	179.7°
C12	C11	C10	H8	179.4°	179.8°
C14	C15	C20	C16	178.4°	179.7°
C14	C15	C20	C19	179.3°	179.7°
C14	C15	C16	C17	179.4°	180.0°
C15	C14	H10	H11	118.6°	120.0°
C15	C14	N4	H15	167.3°	61.5°
C14	C15	C16	H16	0.6°	0.0°
C14	C15	C20	H20	0.7°	0.1°
C15	C20	C19	H20	180.0°	179.6°
C20	C15	C16	C17	0.9°	0.3°
C15	C20	C19	C18	0.2°	0.6°
C20	C15	C14	H10	138.0°	150.0°
C20	C15	C14	H11	18.9°	30.0°
C20	C15	C16	H16	179.0°	179.8°
C15	C20	C19	H19	179.8°	179.8°
C16	C15	C20	C19	0.9°	0.6°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.3°	0.1°
C16	C15	C14	H10	43.6°	30.3°
C16	C15	C14	H11	162.7°	150.3°
C15	C16	C17	H17	179.7°	180.0°
C16	C15	C20	H20	179.1°	179.8°
C20	C19	C18	H19	180.0°	179.6°
C20	C19	C18	C17	0.5°	0.4°
C20	C19	C18	H18	179.6°	179.8°
C16	C17	C18	C19	0.4°	0.1°
C16	C17	C18	H17	180.0°	179.9°
C16	C17	C18	H18	179.6°	180.0°
C19	C18	C17	H18	180.0°	179.9°
C19	C18	C17	H17	179.6°	180.0°
C18	C19	C20	H20	179.7°	179.8°
C18	C17	C16	H16	179.7°	180.0°
C17	C18	C19	H19	179.5°	180.0°
H1	C11	C10	H8	0.5°	0.1°
H1	C11	C12	H9	0.3°	0.1°
H2	C2	H3	CL1	114.4°	120.0°
H5	C5	C4	H6	1.3°	0.0°
H7	C9	C10	H8	0.8°	0.3°
H10	C14	N4	H15	72.2°	58.5°
H11	C14	N4	H15	46.9°	178.5°
H12	C21	C22	H13	0.5°	0.3°
H16	C16	C17	H17	0.3°	0.1°
H17	C17	C18	H18	0.4°	0.1°
H18	C18	C19	H19	0.5°	0.2°
H19	C19	C20	H20	0.2°	0.1°

Release date:	2025-07-30
Definition date:	2025-01-31
Last modified:	2025-07-25
Release status:	REL
Processing site:	PDBE
Derived from:	9I6Y