Summary Geometry PCM/PTM Related PDB entries

A1I01

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	sing	1.51Å	1.53Å
N2	C14	sing	1.35Å	1.34Å
N2	C13	sing	1.40Å	1.43Å
C14	O1	doub	1.21Å	1.23Å
C13	C12	doub	1.39Å	1.40Å	Aromatic
C13	C16	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C17	C10	sing	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.48Å	1.49Å
N3	C9	sing	1.35Å	1.38Å	Aromatic
N3	C18	doub	1.32Å	1.34Å	Aromatic
C9	C8	doub	1.38Å	1.41Å	Aromatic
C19	C18	sing	1.41Å	1.41Å	Aromatic
C19	C20	doub	1.36Å	1.36Å	Aromatic
C18	N4	sing	1.38Å	1.38Å	Aromatic
C20	C21	sing	1.41Å	1.41Å	Aromatic
C8	N4	sing	1.37Å	1.40Å	Aromatic
C8	N1	sing	1.40Å	1.38Å
N4	C22	sing	1.37Å	1.37Å	Aromatic
N1	C7	sing	1.40Å	1.41Å
C21	C22	doub	1.35Å	1.35Å	Aromatic
C1	C2	sing	1.51Å	1.59Å
C7	C2	doub	1.39Å	1.39Å	Aromatic
C7	C6	sing	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
CL1	C6	sing	1.74Å	1.71Å
C6	C5	doub	1.38Å	1.36Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
N2	H6	sing	0.97Å	1.00Å
C3	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C16	H14	sing	1.08Å	1.08Å
C17	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C20	H17	sing	1.08Å	1.08Å
C21	H18	sing	1.08Å	1.08Å
C22	H19	sing	1.08Å	1.08Å
C15	CL2	sing	1.80Å	1.82Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	N2	116.7°	120.0°
C15	C14	O1	121.5°	120.0°
C14	C15	H11	105.5°	109.4°
C14	C15	H12	105.5°	109.5°
C14	C15	CL2	124.7°	109.5°
C14	N2	C13	125.4°	120.0°
N2	C14	O1	121.4°	120.0°
C14	N2	H6	117.3°	120.0°
N2	C13	C12	119.0°	119.9°
N2	C13	C16	123.5°	119.9°
C13	N2	H6	117.3°	120.0°
C12	C13	C16	117.5°	120.1°
C13	C12	C11	121.4°	120.1°
C13	C12	H4	119.3°	120.0°
C13	C16	C17	120.3°	120.0°
C13	C16	H14	119.8°	120.0°
C12	C11	C10	121.1°	119.9°
C12	C11	H3	119.5°	120.0°
C11	C12	H4	119.3°	119.9°
C16	C17	C10	122.9°	120.0°
C17	C16	H14	119.8°	120.0°
C16	C17	H15	118.5°	120.0°
C11	C10	C17	116.6°	119.8°
C11	C10	C9	125.1°	120.1°
C10	C11	H3	119.5°	120.0°
C17	C10	C9	118.2°	120.1°
C10	C17	H15	118.5°	120.0°
C10	C9	N3	118.8°	126.0°
C10	C9	C8	132.2°	126.0°
C9	N3	C18	107.4°	109.2°
N3	C9	C8	108.9°	108.1°
N3	C18	C19	130.9°	131.9°
N3	C18	N4	110.8°	108.6°
C9	C8	N4	105.8°	106.8°
C9	C8	N1	132.7°	126.6°
C18	C19	C20	119.2°	119.4°
C19	C18	N4	118.3°	119.5°
C18	C19	H16	120.4°	120.3°
C19	C20	C21	120.6°	119.8°
C20	C19	H16	120.4°	120.3°
C19	C20	H17	119.7°	120.1°
C18	N4	C8	107.0°	107.3°
C18	N4	C22	122.5°	120.4°
C20	C21	C22	120.6°	120.3°
C21	C20	H17	119.7°	120.1°
C20	C21	H18	119.7°	119.8°
N4	C8	N1	121.4°	126.6°
C8	N4	C22	130.4°	132.3°
C8	N1	C7	123.0°	120.0°
C8	N1	H5	118.5°	120.0°
N4	C22	C21	118.8°	120.6°
N4	C22	H19	120.6°	119.8°
N1	C7	C2	119.8°	120.1°
N1	C7	C6	120.2°	120.1°
C7	N1	H5	118.5°	120.1°
C22	C21	H18	119.7°	119.9°
C21	C22	H19	120.6°	119.6°
C1	C2	C7	122.5°	120.0°
C1	C2	C3	121.0°	120.0°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.5°
C2	C7	C6	119.8°	119.8°
C7	C2	C3	116.5°	120.0°
C7	C6	CL1	120.8°	120.1°
C7	C6	C5	122.6°	119.9°
C2	C3	C4	122.7°	120.1°
C2	C3	H7	118.6°	120.0°
CL1	C6	C5	116.5°	120.0°
C6	C5	C4	117.7°	120.1°
C6	C5	H2	121.1°	120.0°
C3	C4	C5	120.6°	120.1°
C3	C4	H1	119.7°	120.0°
C4	C3	H7	118.7°	119.9°
C5	C4	H1	119.7°	119.9°
C4	C5	H2	121.2°	119.9°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.5°	109.5°
H9	C1	H10	109.5°	109.4°
H11	C15	H12	109.5°	109.4°
H11	C15	CL2	105.5°	109.5°
H12	C15	CL2	105.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	N2	O1	172.9°	179.9°
C15	C14	N2	C13	160.3°	178.7°
C15	C14	N2	H6	19.8°	1.3°
C14	C15	H11	H12	113.1°	120.0°
C14	C15	H11	CL2	133.7°	120.0°
C14	C15	H12	CL2	133.7°	120.0°
C14	N2	C13	H6	180.0°	179.9°
C14	N2	C13	C12	35.0°	19.8°
C14	N2	C13	C16	144.7°	160.1°
N2	C14	C15	H11	54.8°	60.0°
N2	C14	C15	H12	170.6°	60.0°
N2	C14	C15	CL2	67.3°	180.0°
C13	N2	C14	O1	12.6°	1.2°
N2	C13	C12	C16	179.7°	179.9°
N2	C13	C12	C11	179.9°	180.0°
N2	C13	C16	C17	179.7°	179.7°
N2	C13	C12	H4	0.1°	0.1°
N2	C13	C16	H14	0.3°	0.1°
O1	C14	N2	H6	167.3°	178.8°
O1	C14	C15	H11	132.3°	120.1°
O1	C14	C15	H12	16.5°	120.0°
O1	C14	C15	CL2	105.6°	0.1°
C13	C12	C11	H4	180.0°	180.0°
C12	C13	C16	C17	0.0°	0.2°
C13	C12	C11	C10	1.8°	0.0°
C13	C12	C11	H3	178.2°	179.7°
C12	C13	N2	H6	145.0°	160.1°
C12	C13	C16	H14	179.9°	180.0°
C16	C13	C12	C11	0.2°	0.0°
C13	C16	C17	H14	180.0°	179.8°
C13	C16	C17	C10	1.3°	0.5°
C16	C13	C12	H4	179.8°	180.0°
C16	C13	N2	H6	35.3°	19.9°
C13	C16	C17	H15	178.7°	180.0°
C12	C11	C10	H3	180.0°	179.8°
C12	C11	C10	C17	3.0°	0.2°
C12	C11	C10	C9	179.1°	179.7°
C16	C17	C10	C11	2.8°	0.5°
C16	C17	C10	H15	180.0°	179.5°
C16	C17	C10	C9	179.2°	179.5°
C11	C10	C17	C9	176.4°	180.0°
C11	C10	C9	N3	135.3°	35.0°
C11	C10	C9	C8	40.9°	145.0°
C10	C11	C12	H4	178.2°	180.0°
C11	C10	C17	H15	177.2°	180.0°
C17	C10	C9	N3	40.7°	145.0°
C17	C10	C9	C8	143.0°	34.9°
C17	C10	C11	H3	177.1°	180.0°
C10	C17	C16	H14	178.7°	179.7°
C10	C9	N3	C8	177.1°	180.0°
C10	C9	N3	C18	178.4°	180.0°
C10	C9	C8	N4	177.7°	180.0°
C10	C9	C8	N1	4.7°	0.2°
C9	C10	C11	H3	1.0°	0.0°
C9	C10	C17	H15	0.8°	0.0°
C9	N3	C18	C19	179.2°	180.0°
C9	N3	C18	N4	1.0°	0.0°
N3	C9	C8	N4	1.2°	0.0°
N3	C9	C8	N1	178.8°	179.8°
C18	N3	C9	C8	1.3°	0.0°
N3	C18	C19	N4	179.8°	180.0°
N3	C18	C19	C20	179.5°	180.0°
N3	C18	N4	C8	0.2°	0.0°
N3	C18	N4	C22	179.0°	180.0°
N3	C18	C19	H16	0.6°	0.0°
C9	C8	N4	C18	0.6°	0.0°
C9	C8	N4	N1	177.9°	179.8°
C9	C8	N4	C22	178.1°	180.0°
C9	C8	N1	C7	48.7°	158.0°
C9	C8	N1	H5	131.4°	21.9°
C18	C19	C20	H16	180.0°	180.0°
C18	C19	C20	C21	0.6°	0.1°
C19	C18	N4	C8	179.9°	180.0°
C19	C18	N4	C22	1.1°	0.0°
C18	C19	C20	H17	179.4°	180.0°
C20	C19	C18	N4	0.7°	0.0°
C19	C20	C21	H17	180.0°	179.9°
C19	C20	C21	C22	0.8°	0.1°
C19	C20	C21	H18	179.2°	180.0°
C18	N4	C8	C22	178.7°	180.0°
C18	N4	C8	N1	178.5°	179.8°
C18	N4	C22	C21	1.4°	0.0°
N4	C18	C19	H16	179.3°	180.0°
C18	N4	C22	H19	178.6°	180.0°
C20	C21	C22	N4	1.2°	0.1°
C20	C21	C22	H18	180.0°	179.9°
C21	C20	C19	H16	179.4°	179.9°
C20	C21	C22	H19	178.8°	180.0°
N4	C8	N1	C7	128.7°	21.7°
C8	N4	C22	C21	179.8°	180.0°
N4	C8	N1	H5	51.3°	158.3°
C8	N4	C22	H19	0.1°	0.0°
N1	C8	N4	C22	0.1°	0.2°
C8	N1	C7	H5	180.0°	180.0°
C8	N1	C7	C2	137.1°	99.6°
C8	N1	C7	C6	39.4°	80.2°
N4	C22	C21	H19	180.0°	180.0°
N4	C22	C21	H18	178.8°	180.0°
N1	C7	C2	C1	3.3°	0.2°
N1	C7	C2	C6	176.5°	179.8°
N1	C7	C2	C3	177.4°	180.0°
N1	C7	C6	CL1	3.8°	0.2°
N1	C7	C6	C5	179.3°	179.7°
C22	C21	C20	H17	179.2°	180.0°
C1	C2	C7	C3	179.4°	179.8°
C1	C2	C7	C6	179.8°	180.0°
C1	C2	C3	C4	179.5°	179.7°
C1	C2	C3	H7	0.5°	0.0°
C2	C1	H8	H9	120.0°	120.1°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	120.0°
C2	C7	C6	CL1	179.7°	180.0°
C2	C7	C6	C5	2.8°	0.0°
C7	C2	C3	C4	0.1°	0.5°
C2	C7	N1	H5	42.9°	80.5°
C7	C2	C3	H7	179.9°	179.8°
C7	C2	C1	H8	90.3°	90.0°
C7	C2	C1	H9	149.7°	150.0°
C7	C2	C1	H10	29.7°	30.0°
C6	C7	C2	C3	0.9°	0.2°
C7	C6	CL1	C5	177.1°	179.9°
C7	C6	C5	C4	3.7°	0.0°
C7	C6	C5	H2	176.3°	180.0°
C6	C7	N1	H5	140.6°	99.7°
C2	C3	C4	H7	180.0°	179.7°
C2	C3	C4	C5	1.1°	0.5°
C2	C3	C4	H1	178.9°	179.8°
C3	C2	C1	H8	90.3°	89.8°
C3	C2	C1	H9	29.7°	30.3°
C3	C2	C1	H10	149.7°	150.2°
CL1	C6	C5	C4	179.3°	180.0°
CL1	C6	C5	H2	0.7°	0.0°
C6	C5	C4	C3	2.8°	0.3°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	H1	177.2°	180.0°
C3	C4	C5	H1	180.0°	179.7°
C3	C4	C5	H2	177.2°	179.8°
C5	C4	C3	H7	178.9°	179.7°
H1	C4	C5	H2	2.8°	0.1°
H1	C4	C3	H7	1.1°	0.0°
H3	C11	C12	H4	1.8°	0.2°
H8	C1	H9	H10	120.0°	119.9°
H11	C15	H12	CL2	113.2°	120.0°
H14	C16	C17	H15	1.3°	0.2°
H16	C19	C20	H17	0.6°	0.0°
H17	C20	C21	H18	0.8°	0.1°
H18	C21	C22	H19	1.2°	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:	9I74