Summary Geometry PCM/PTM Related PDB entries

A1CKY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	doub	1.39Å	1.38Å	Aromatic
C02	C03	sing	1.39Å	1.38Å	Aromatic
C03	C04	doub	1.38Å	1.38Å	Aromatic
C04	C05	sing	1.40Å	1.39Å	Aromatic
C05	C06	doub	1.40Å	1.38Å	Aromatic
C06	C01	sing	1.38Å	1.38Å	Aromatic
C05	C07	sing	1.48Å	1.38Å
C07	S08	sing	1.76Å	1.56Å	Aromatic
S08	C09	sing	1.76Å	1.57Å	Aromatic
C09	C10	doub	1.37Å	1.45Å	Aromatic
C10	C11	sing	1.36Å	1.59Å	Aromatic
C11	C07	doub	1.37Å	1.44Å	Aromatic
C09	C12	sing	1.41Å	1.54Å
C12	C13	doub	1.37Å	1.33Å
C13	C14	sing	1.40Å	1.52Å
C12	C17	sing	1.51Å	1.53Å
C02	N18	sing	1.39Å	1.45Å
N18	C19	sing	1.47Å	1.45Å
N18	C20	sing	1.47Å	1.45Å
C17	F21	sing	1.40Å	1.36Å
C17	F22	sing	1.40Å	1.36Å
C17	F23	sing	1.40Å	1.36Å
C14	H1	sing	1.08Å	1.08Å
C19	H33	sing	1.09Å	1.10Å
C19	H32	sing	1.09Å	1.10Å
C19	H31	sing	1.09Å	1.10Å
C20	H35	sing	1.09Å	1.10Å
C20	H34	sing	1.09Å	1.10Å
C20	H36	sing	1.09Å	1.10Å
C01	H24	sing	1.08Å	1.08Å
C03	H25	sing	1.08Å	1.08Å
C04	H26	sing	1.08Å	1.08Å
C06	H27	sing	1.08Å	1.08Å
C10	H28	sing	1.08Å	1.08Å
C11	H29	sing	1.08Å	1.08Å
C13	H30	sing	1.08Å	1.08Å
C14	O1	doub	1.22Å	1.46Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	120.1°	120.2°
C02	C01	C06	120.4°	120.0°
C01	C02	N18	118.6°	119.9°
C02	C01	H24	119.8°	120.0°
C02	C03	C04	119.4°	120.1°
C03	C02	N18	121.3°	119.9°
C02	C03	H25	120.3°	120.0°
C03	C04	C05	120.4°	119.9°
C04	C03	H25	120.3°	119.9°
C03	C04	H26	119.8°	120.1°
C04	C05	C06	119.8°	119.9°
C04	C05	C07	119.1°	120.1°
C05	C04	H26	119.8°	120.0°
C05	C06	C01	119.9°	119.9°
C06	C05	C07	121.1°	120.1°
C05	C06	H27	120.1°	120.1°
C06	C01	H24	119.8°	120.0°
C01	C06	H27	120.1°	120.0°
C05	C07	S08	129.9°	125.1°
C05	C07	C11	121.9°	125.1°
C07	S08	C09	107.4°	91.2°
S08	C07	C11	108.1°	109.8°
S08	C09	C10	107.0°	109.6°
S08	C09	C12	126.9°	125.2°
C09	C10	C11	109.1°	114.7°
C10	C09	C12	126.0°	125.2°
C09	C10	H28	125.4°	122.6°
C10	C11	C07	108.3°	114.8°
C11	C10	H28	125.4°	122.7°
C10	C11	H29	125.8°	122.6°
C07	C11	H29	125.8°	122.6°
C09	C12	C13	125.3°	120.0°
C09	C12	C17	118.5°	120.0°
C12	C13	C14	124.7°	120.0°
C13	C12	C17	116.2°	120.0°
C12	C13	H30	117.6°	120.0°
C13	C14	H1	118.6°	119.9°
C14	C13	H30	117.7°	119.9°
C13	C14	O1	122.8°	120.0°
C12	C17	F21	108.0°	109.5°
C12	C17	F22	109.9°	109.5°
C12	C17	F23	111.1°	109.5°
C02	N18	C19	121.0°	120.0°
C02	N18	C20	118.9°	120.1°
C19	N18	C20	120.1°	120.0°
N18	C19	H33	109.5°	109.5°
N18	C19	H32	109.5°	109.4°
N18	C19	H31	109.5°	109.4°
N18	C20	H35	109.5°	109.4°
N18	C20	H34	109.5°	109.4°
N18	C20	H36	109.5°	109.5°
F21	C17	F22	108.2°	109.5°
F21	C17	F23	109.4°	109.5°
F22	C17	F23	110.2°	109.4°
H1	C14	O1	118.6°	120.0°
H33	C19	H32	109.5°	109.6°
H33	C19	H31	109.4°	109.5°
H32	C19	H31	109.5°	109.5°
H35	C20	H34	109.4°	109.5°
H35	C20	H36	109.5°	109.5°
H34	C20	H36	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	N18	179.8°	179.9°
C01	C02	C03	C04	0.1°	0.0°
C02	C01	C06	C05	0.5°	0.5°
C02	C01	C06	H24	180.0°	179.8°
C01	C02	N18	C19	176.0°	5.6°
C01	C02	N18	C20	3.4°	174.4°
C01	C02	C03	H25	179.9°	180.0°
C02	C01	C06	H27	179.5°	180.0°
C02	C03	C04	H25	180.0°	180.0°
C02	C03	C04	C05	0.4°	0.0°
C03	C02	C01	C06	0.2°	0.3°
C03	C02	N18	C19	3.8°	174.3°
C03	C02	N18	C20	176.8°	5.7°
C03	C02	C01	H24	179.9°	180.0°
C02	C03	C04	H26	179.6°	180.0°
C03	C04	C05	H26	180.0°	180.0°
C03	C04	C05	C06	0.7°	0.2°
C03	C04	C05	C07	179.2°	180.0°
C04	C03	C02	N18	179.9°	179.9°
C04	C05	C06	C07	178.4°	179.8°
C04	C05	C06	C01	0.8°	0.5°
C04	C05	C07	S08	177.7°	0.0°
C04	C05	C07	C11	0.2°	179.7°
C05	C04	C03	H25	179.6°	180.0°
C04	C05	C06	H27	179.3°	180.0°
C05	C06	C01	H27	180.0°	179.5°
C06	C05	C07	S08	0.7°	179.8°
C06	C05	C07	C11	178.6°	0.5°
C05	C06	C01	H24	179.5°	179.8°
C06	C05	C04	H26	179.3°	179.8°
C01	C06	C05	C07	179.2°	179.8°
C06	C01	C02	N18	180.0°	179.8°
C05	C07	S08	C11	178.1°	179.7°
C05	C07	S08	C09	178.8°	180.0°
C05	C07	C11	C10	179.0°	180.0°
C07	C05	C04	H26	0.8°	0.0°
C07	C05	C06	H27	0.9°	0.2°
C05	C07	C11	H29	1.0°	0.0°
C07	S08	C09	C10	0.5°	0.2°
S08	C07	C11	C10	0.7°	0.3°
C07	S08	C09	C12	179.9°	179.9°
S08	C07	C11	H29	179.3°	179.7°
S08	C09	C10	C12	179.4°	179.8°
S08	C09	C10	C11	0.1°	0.1°
C09	S08	C07	C11	0.7°	0.3°
S08	C09	C12	C13	173.5°	114.8°
S08	C09	C12	C17	4.5°	65.2°
S08	C09	C10	H28	179.9°	179.9°
C09	C10	C11	H28	180.0°	180.0°
C09	C10	C11	C07	0.4°	0.1°
C10	C09	C12	C13	5.8°	65.0°
C10	C09	C12	C17	176.2°	115.0°
C09	C10	C11	H29	179.6°	179.9°
C10	C11	C07	H29	180.0°	180.0°
C11	C10	C09	C12	179.5°	180.0°
C07	C11	C10	H28	179.6°	179.9°
C09	C12	C13	C17	178.0°	180.0°
C09	C12	C13	C14	0.8°	0.0°
C09	C12	C17	F21	75.8°	180.0°
C09	C12	C17	F22	42.0°	60.0°
C09	C12	C17	F23	164.2°	60.0°
C12	C09	C10	H28	0.5°	0.1°
C09	C12	C13	H30	179.2°	180.0°
C12	C13	C14	H30	180.0°	180.0°
C13	C12	C17	F21	102.4°	0.0°
C13	C12	C17	F22	139.8°	120.0°
C13	C12	C17	F23	17.6°	120.0°
C12	C13	C14	H1	12.7°	0.0°
C12	C13	C14	O1	167.3°	179.7°
C14	C13	C12	C17	177.2°	180.0°
C13	C14	H1	O1	180.0°	179.8°
C12	C17	F21	F22	118.9°	120.0°
C12	C17	F21	F23	121.1°	120.0°
C12	C17	F22	F23	122.7°	120.0°
C17	C12	C13	H30	2.8°	0.0°
C02	N18	C19	C20	179.5°	180.0°
C02	N18	C19	H33	180.0°	89.9°
C02	N18	C19	H32	60.0°	150.0°
C02	N18	C19	H31	60.0°	30.1°
C02	N18	C20	H35	180.0°	2.0°
C02	N18	C20	H34	60.0°	122.0°
C02	N18	C20	H36	60.0°	118.0°
N18	C02	C01	H24	0.1°	0.1°
N18	C02	C03	H25	0.1°	0.0°
N18	C19	H33	H32	120.0°	120.0°
N18	C19	H33	H31	120.0°	119.9°
N18	C19	H32	H31	120.0°	119.9°
C19	N18	C20	H35	0.5°	178.0°
C19	N18	C20	H34	119.5°	58.0°
C19	N18	C20	H36	120.5°	62.0°
C20	N18	C19	H33	0.5°	90.0°
C20	N18	C19	H32	120.5°	30.0°
C20	N18	C19	H31	119.5°	150.0°
N18	C20	H35	H34	120.0°	120.0°
N18	C20	H35	H36	120.0°	120.0°
N18	C20	H34	H36	120.0°	120.0°
F21	C17	F22	F23	119.6°	120.0°
H1	C14	C13	H30	167.3°	180.0°
H33	C19	H32	H31	119.9°	120.1°
H35	C20	H34	H36	120.0°	120.1°
H24	C01	C06	H27	0.4°	0.2°
H25	C03	C04	H26	0.4°	0.1°
H28	C10	C11	H29	0.4°	0.1°
H30	C13	C14	O1	12.7°	0.2°

Release date:	2025-10-01
Definition date:	2025-07-28
Last modified:	2025-09-26
Release status:	REL
Processing site:	RCSB
Derived from:	9PSZ