Summary Geometry PCM/PTM Related PDB entries

A1H5I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C2	doub	1.21Å	1.22Å
C2	C1	sing	1.51Å	1.52Å
C2	N	sing	1.35Å	1.34Å
C1	C	sing	1.53Å	1.51Å
N	C3	sing	1.47Å	1.47Å
N	C18	sing	1.47Å	1.47Å
C3	C4	sing	1.53Å	1.52Å
C4	C5	sing	1.51Å	1.50Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	C17	sing	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C18	C17	sing	1.51Å	1.50Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C16	C8	sing	1.39Å	1.38Å	Aromatic
C8	O1	sing	1.36Å	1.37Å
O1	C9	sing	1.36Å	1.37Å
C9	C15	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C14	F3	sing	1.35Å	1.34Å
C14	C12	doub	1.39Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.51Å	1.49Å
C13	F2	sing	1.40Å	1.32Å
C13	F1	sing	1.40Å	1.32Å
C13	F	sing	1.40Å	1.32Å
C1	H120	sing	1.09Å	1.10Å
C1	H110	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C4	H42	sing	1.09Å	1.10Å
C4	H41	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C18	H182	sing	1.09Å	1.10Å
C18	H181	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C2	C1	119.5°	120.0°
O	C2	N	120.4°	120.0°
C1	C2	N	120.0°	120.0°
C2	C1	C	114.6°	109.5°
C2	C1	H120	108.2°	109.4°
C2	C1	H110	108.2°	109.5°
C2	N	C3	125.0°	121.4°
C2	N	C18	117.8°	121.3°
C	C1	H120	108.2°	109.5°
C	C1	H110	108.2°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H3	109.4°	109.5°
C1	C	H2	109.5°	109.5°
C3	N	C18	117.2°	117.3°
N	C3	C4	110.5°	107.9°
N	C3	H32	109.2°	109.7°
N	C3	H31	109.2°	109.8°
N	C18	C17	114.8°	109.7°
N	C18	H182	108.1°	109.4°
N	C18	H181	108.1°	109.4°
C3	C4	C5	107.0°	110.9°
C4	C3	H32	109.2°	109.8°
C4	C3	H31	109.2°	109.8°
C3	C4	H42	110.1°	109.2°
C3	C4	H41	110.1°	109.2°
C4	C5	C6	122.2°	117.5°
C4	C5	C17	117.4°	122.8°
C5	C4	H42	110.1°	109.2°
C5	C4	H41	110.1°	109.2°
C6	C5	C17	120.5°	119.7°
C5	C6	C7	119.6°	120.6°
C5	C6	H6	120.2°	119.7°
C5	C17	C18	120.1°	122.4°
C5	C17	C16	120.4°	119.9°
C6	C7	C8	119.2°	119.8°
C7	C6	H6	120.2°	119.7°
C6	C7	H7	120.4°	120.1°
C7	C8	C16	120.8°	119.6°
C7	C8	O1	120.6°	120.2°
C8	C7	H7	120.4°	120.1°
C18	C17	C16	119.5°	117.8°
C17	C18	H182	108.1°	109.4°
C17	C18	H181	108.1°	109.5°
C17	C16	C8	119.6°	120.4°
C17	C16	H16	120.2°	119.8°
C16	C8	O1	118.6°	120.2°
C8	C16	H16	120.2°	119.8°
C8	O1	C9	123.6°	118.0°
O1	C9	C15	122.5°	120.1°
O1	C9	C10	118.4°	120.0°
C15	C9	C10	119.1°	119.9°
C9	C15	C14	119.7°	119.9°
C9	C15	H15	120.1°	120.0°
C9	C10	C11	120.9°	120.0°
C9	C10	H10	119.5°	120.0°
C15	C14	F3	119.2°	120.0°
C15	C14	C12	121.2°	120.0°
C14	C15	H15	120.1°	120.0°
F3	C14	C12	119.7°	119.9°
C14	C12	C11	119.4°	120.0°
C14	C12	C13	119.2°	120.0°
C10	C11	C12	119.6°	120.1°
C10	C11	H11	120.2°	120.0°
C11	C10	H10	119.5°	120.0°
C11	C12	C13	121.4°	120.0°
C12	C11	H11	120.2°	119.9°
C12	C13	F2	107.8°	109.5°
C12	C13	F1	109.3°	109.5°
C12	C13	F	109.3°	109.5°
F2	C13	F1	110.7°	109.4°
F2	C13	F	109.1°	109.5°
F1	C13	F	110.6°	109.5°
H120	C1	H110	109.5°	109.5°
H32	C3	H31	109.5°	109.8°
H42	C4	H41	109.5°	109.2°
H182	C18	H181	109.5°	109.4°
H1	C	H3	109.5°	109.5°
H1	C	H2	109.4°	109.4°
H3	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C2	C1	N	177.7°	180.0°
O	C2	C1	C	2.9°	0.0°
O	C2	N	C3	178.5°	0.0°
O	C2	N	C18	3.8°	179.9°
O	C2	C1	H120	123.7°	120.1°
O	C2	C1	H110	117.8°	120.0°
C2	C1	C	H120	120.8°	120.0°
C2	C1	C	H110	120.7°	120.0°
C1	C2	N	C3	3.8°	180.0°
C1	C2	N	C18	173.8°	0.1°
C2	C1	H120	H110	117.7°	119.9°
C2	C1	C	H1	180.0°	180.0°
C2	C1	C	H3	60.0°	60.0°
C2	C1	C	H2	60.0°	60.0°
N	C2	C1	C	179.4°	180.0°
C2	N	C3	C18	177.7°	179.9°
C2	N	C3	C4	144.2°	115.7°
C2	N	C18	C17	170.6°	135.6°
N	C2	C1	H120	58.7°	60.0°
N	C2	C1	H110	59.9°	60.0°
C2	N	C3	H32	95.7°	3.9°
C2	N	C3	H31	24.0°	124.7°
C2	N	C18	H182	68.7°	104.4°
C2	N	C18	H181	49.8°	15.5°
C	C1	H120	H110	117.7°	120.0°
C1	C	H1	H3	120.0°	120.0°
C1	C	H1	H2	120.0°	120.0°
C1	C	H3	H2	120.0°	120.0°
N	C3	C4	H32	120.1°	119.5°
N	C3	C4	H31	120.2°	119.6°
N	C3	C4	C5	63.1°	47.6°
C3	N	C18	C17	7.3°	44.3°
N	C3	H32	H31	119.5°	120.8°
N	C3	C4	H42	177.3°	167.8°
N	C3	C4	H41	56.6°	72.8°
C3	N	C18	H182	113.5°	75.7°
C3	N	C18	H181	128.1°	164.5°
C18	N	C3	C4	38.2°	64.2°
N	C18	C17	C5	29.2°	11.5°
N	C18	C17	H182	120.8°	120.0°
N	C18	C17	H181	120.8°	120.0°
N	C18	C17	C16	152.3°	169.2°
C18	N	C3	H32	82.0°	176.2°
C18	N	C3	H31	158.3°	55.4°
N	C18	H182	H181	117.6°	119.8°
C3	C4	C5	H42	119.6°	120.3°
C3	C4	C5	H41	119.6°	120.4°
C3	C4	C5	C6	135.5°	159.9°
C3	C4	C5	C17	43.6°	20.2°
C4	C3	H32	H31	119.5°	120.8°
C3	C4	H42	H41	121.1°	119.4°
C4	C5	C6	C17	179.0°	179.9°
C4	C5	C6	C7	179.5°	179.5°
C4	C5	C17	C18	1.7°	1.4°
C4	C5	C17	C16	179.8°	179.2°
C5	C4	C3	H32	57.1°	167.1°
C5	C4	C3	H31	176.8°	72.1°
C5	C4	H42	H41	121.1°	119.3°
C4	C5	C6	H6	0.5°	0.5°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.1°	0.1°
C6	C5	C17	C18	179.2°	178.7°
C6	C5	C17	C16	0.8°	0.6°
C6	C5	C4	H42	15.9°	39.6°
C6	C5	C4	H41	104.9°	79.7°
C5	C6	C7	H7	179.9°	179.9°
C17	C5	C6	C7	0.5°	0.4°
C5	C17	C18	C16	178.5°	179.3°
C5	C17	C16	C8	0.5°	0.5°
C17	C5	C4	H42	163.2°	140.5°
C17	C5	C4	H41	76.1°	100.2°
C17	C5	C6	H6	179.5°	179.6°
C5	C17	C16	H16	179.6°	179.6°
C5	C17	C18	H182	91.6°	108.5°
C5	C17	C18	H181	150.0°	131.5°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C16	0.4°	0.2°
C6	C7	C8	O1	179.5°	179.8°
C7	C8	C16	C17	0.1°	0.0°
C7	C8	C16	O1	179.1°	180.0°
C7	C8	O1	C9	94.5°	4.7°
C8	C7	C6	H6	179.9°	179.9°
C7	C8	C16	H16	179.8°	180.0°
C18	C17	C16	C8	178.9°	178.9°
C18	C17	C16	H16	1.1°	1.1°
C17	C18	H182	H181	117.6°	120.0°
C17	C16	C8	H16	180.0°	180.0°
C17	C16	C8	O1	179.2°	180.0°
C16	C17	C18	H182	86.9°	70.8°
C16	C17	C18	H181	31.5°	49.1°
C16	C8	O1	C9	84.6°	175.3°
C16	C8	C7	H7	179.6°	179.7°
C8	O1	C9	C15	30.4°	101.2°
C8	O1	C9	C10	150.6°	79.4°
O1	C8	C7	H7	0.5°	0.3°
O1	C8	C16	H16	0.7°	0.0°
O1	C9	C15	C10	179.0°	179.3°
O1	C9	C15	C14	179.6°	180.0°
O1	C9	C10	C11	179.6°	179.8°
O1	C9	C15	H15	0.4°	0.4°
O1	C9	C10	H10	0.4°	0.7°
C9	C15	C14	H15	180.0°	179.6°
C9	C15	C14	F3	180.0°	179.6°
C9	C15	C14	C12	0.2°	0.4°
C15	C9	C10	C11	0.6°	0.4°
C15	C9	C10	H10	179.4°	180.0°
C10	C9	C15	C14	0.6°	0.7°
C9	C10	C11	H10	180.0°	179.6°
C9	C10	C11	C12	0.1°	0.1°
C9	C10	C11	H11	179.9°	179.7°
C10	C9	C15	H15	179.4°	179.7°
C15	C14	F3	C12	179.8°	179.9°
C15	C14	C12	C11	0.2°	0.2°
C15	C14	C12	C13	179.7°	180.0°
F3	C14	C12	C11	179.6°	179.9°
F3	C14	C12	C13	0.1°	0.1°
F3	C14	C15	H15	0.0°	0.0°
C14	C12	C11	C10	0.3°	0.4°
C14	C12	C11	C13	179.5°	179.8°
C14	C12	C13	F2	15.6°	179.9°
C14	C12	C13	F1	104.9°	60.1°
C14	C12	C13	F	134.0°	59.9°
C14	C12	C11	H11	179.7°	180.0°
C12	C14	C15	H15	179.8°	180.0°
C10	C11	C12	H11	180.0°	179.6°
C10	C11	C12	C13	179.7°	179.8°
C11	C12	C13	F2	164.9°	0.1°
C11	C12	C13	F1	74.6°	120.0°
C11	C12	C13	F	46.5°	119.9°
C12	C11	C10	H10	179.8°	179.5°
C12	C13	F2	F1	119.5°	119.9°
C12	C13	F2	F	118.6°	120.0°
C12	C13	F1	F	120.4°	120.1°
C13	C12	C11	H11	0.2°	0.1°
F2	C13	F1	F	121.0°	120.0°
H120	C1	C	H1	59.2°	60.0°
H120	C1	C	H3	179.2°	180.0°
H120	C1	C	H2	60.8°	59.9°
H110	C1	C	H1	59.3°	60.0°
H110	C1	C	H3	60.7°	60.0°
H110	C1	C	H2	179.3°	180.0°
H32	C3	C4	H42	62.5°	72.6°
H32	C3	C4	H41	176.7°	46.7°
H31	C3	C4	H42	57.2°	48.2°
H31	C3	C4	H41	63.6°	167.5°
H6	C6	C7	H7	0.1°	0.1°
H11	C11	C10	H10	0.1°	0.2°
H1	C	H3	H2	120.0°	120.0°

Release date:	2025-07-30
Definition date:	2024-02-28
Last modified:	2025-07-25
Release status:	REL
Processing site:	PDBE
Derived from:	8S6Y