Summary Geometry PCM/PTM Related PDB entries

A1IF1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.21Å
C	C1	sing	1.47Å	1.46Å
F	C8	sing	1.35Å	1.35Å
C1	C8	doub	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.40Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C7	C4	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C4	O1	sing	1.36Å	1.37Å
O1	C5	sing	1.43Å	1.44Å
C5	C6	sing	1.53Å	1.48Å
C5	H4	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C	O2	sing	1.35Å	22.70Å
O2	C9	sing	1.36Å	0.00Å
C9	C10	sing	1.39Å	0.00Å	Aromatic
C10	N1	doub	1.32Å	0.00Å	Aromatic
N1	C12	sing	1.32Å	0.00Å	Aromatic
C12	C13	doub	1.38Å	0.00Å	Aromatic
C13	C14	sing	1.39Å	0.00Å	Aromatic
C14	C9	doub	1.39Å	0.00Å	Aromatic
C13	CL1	sing	1.74Å	0.00Å
C10	H9	sing	1.08Å	0.00Å
C12	H10	sing	1.08Å	0.00Å
C14	H11	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	122.4°	120.0°
O	C	O2	78.6°	120.0°
C	C1	C8	122.8°	120.1°
C	C1	C2	118.5°	120.1°
C1	C	O2	133.8°	120.0°
F	C8	C1	117.7°	120.1°
F	C8	C7	118.6°	120.1°
C8	C1	C2	116.0°	119.8°
C1	C8	C7	123.7°	119.8°
C1	C2	C3	121.8°	119.9°
C1	C2	H1	119.1°	120.1°
C8	C7	C4	118.3°	120.1°
C8	C7	H8	120.9°	120.0°
C2	C3	C4	119.8°	120.1°
C3	C2	H1	119.1°	120.0°
C2	C3	H2	120.1°	119.9°
C7	C4	C3	120.2°	120.2°
C7	C4	O1	124.6°	119.9°
C4	C7	H8	120.8°	119.9°
C3	C4	O1	115.2°	119.8°
C4	C3	H2	120.1°	120.0°
C4	O1	C5	117.9°	117.0°
O1	C5	C6	106.7°	109.5°
O1	C5	H4	110.2°	109.4°
O1	C5	H3	110.1°	109.5°
C6	C5	H4	110.1°	109.5°
C6	C5	H3	110.2°	109.5°
C5	C6	H7	109.5°	109.4°
C5	C6	H6	109.5°	109.4°
C5	C6	H5	109.5°	109.5°
H4	C5	H3	109.5°	109.5°
H7	C6	H6	109.5°	109.5°
H7	C6	H5	109.5°	109.5°
H6	C6	H5	109.5°	109.5°
C	O2	C9	90.0°	117.0°
O2	C9	C10	90.0°	120.5°
O2	C9	C14	90.0°	120.4°
C9	C10	N1	90.0°	120.7°
C10	C9	C14	90.0°	119.1°
C9	C10	H9	90.0°	119.6°
C10	N1	C12	90.0°	121.8°
N1	C10	H9	90.0°	119.7°
N1	C12	C13	90.0°	120.9°
N1	C12	H10	90.0°	119.5°
C12	C13	C14	90.0°	119.2°
C12	C13	CL1	90.0°	120.4°
C13	C12	H10	90.0°	119.6°
C13	C14	C9	90.0°	118.3°
C14	C13	CL1	90.0°	120.4°
C13	C14	H11	90.0°	120.8°
C9	C14	H11	90.0°	120.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	O2	106.6°	179.9°
O	C	C1	C8	176.4°	0.0°
O	C	C1	C2	15.4°	180.0°
O	C	O2	C9	90.0°	4.9°
C	C1	C8	F	16.1°	0.0°
C	C1	C8	C2	161.4°	179.9°
C	C1	C8	C7	163.3°	180.0°
C	C1	C2	C3	163.2°	179.7°
C	C1	C2	H1	16.8°	0.1°
C1	C	O2	C9	90.0°	175.1°
F	C8	C1	C7	179.4°	179.9°
F	C8	C1	C2	177.5°	179.9°
F	C8	C7	C4	178.2°	179.9°
F	C8	C7	H8	1.9°	0.0°
C8	C1	C2	C3	0.9°	0.3°
C1	C8	C7	C4	1.2°	0.0°
C1	C8	C7	H8	178.8°	180.0°
C8	C1	C2	H1	179.1°	180.0°
C8	C1	C	O2	69.8°	180.0°
C2	C1	C8	C7	1.9°	0.0°
C1	C2	C3	H1	180.0°	179.6°
C1	C2	C3	C4	0.6°	0.6°
C1	C2	C3	H2	179.4°	180.0°
C2	C1	C	O2	91.2°	0.1°
C8	C7	C4	H8	180.0°	180.0°
C8	C7	C4	C3	0.5°	0.3°
C8	C7	C4	O1	178.8°	180.0°
C2	C3	C4	C7	1.3°	0.6°
C2	C3	C4	H2	180.0°	179.4°
C2	C3	C4	O1	178.0°	179.7°
C7	C4	C3	O1	179.4°	179.7°
C7	C4	O1	C5	1.7°	180.0°
C7	C4	C3	H2	178.7°	180.0°
C3	C4	O1	C5	177.6°	0.3°
C3	C4	C7	H8	179.5°	179.7°
C4	C3	C2	H1	179.4°	179.7°
C4	O1	C5	C6	178.2°	180.0°
C4	O1	C5	H4	62.3°	60.0°
C4	O1	C5	H3	58.6°	60.0°
O1	C4	C7	H8	1.2°	0.0°
O1	C4	C3	H2	2.0°	0.3°
O1	C5	C6	H4	119.6°	119.9°
O1	C5	C6	H3	119.6°	120.0°
O1	C5	H4	H3	121.3°	120.0°
O1	C5	C6	H7	180.0°	60.1°
O1	C5	C6	H6	60.0°	180.0°
O1	C5	C6	H5	60.0°	59.9°
C6	C5	H4	H3	121.3°	120.0°
C5	C6	H7	H6	120.0°	119.9°
C5	C6	H7	H5	120.0°	120.0°
C5	C6	H6	H5	120.0°	120.0°
H4	C5	C6	H7	60.4°	180.0°
H4	C5	C6	H6	179.6°	60.1°
H4	C5	C6	H5	59.6°	60.0°
H3	C5	C6	H7	60.4°	60.0°
H3	C5	C6	H6	59.5°	60.0°
H3	C5	C6	H5	179.6°	180.0°
H7	C6	H6	H5	120.0°	120.0°
H1	C2	C3	H2	0.6°	0.3°
C	O2	C9	C10	90.0°	102.9°
C	O2	C9	C14	90.0°	76.7°
O2	C9	C10	C14	90.0°	179.6°
O2	C9	C10	N1	90.0°	180.0°
O2	C9	C14	C13	90.0°	179.7°
O2	C9	C10	H9	90.0°	0.1°
O2	C9	C14	H11	90.0°	0.4°
C9	C10	N1	H9	90.0°	179.9°
C9	C10	N1	C12	90.0°	0.1°
C10	C9	C14	C13	90.0°	0.6°
C10	C9	C14	H11	90.0°	180.0°
C10	N1	C12	C13	90.0°	0.1°
N1	C10	C9	C14	90.0°	0.4°
C10	N1	C12	H10	90.0°	180.0°
N1	C12	C13	H10	90.0°	180.0°
N1	C12	C13	C14	90.0°	0.3°
N1	C12	C13	CL1	90.0°	179.9°
C12	N1	C10	H9	90.0°	180.0°
C12	C13	C14	CL1	90.0°	179.8°
C12	C13	C14	C9	90.0°	0.6°
C12	C13	C14	H11	90.0°	180.0°
C13	C14	C9	H11	90.0°	179.4°
C14	C13	C12	H10	90.0°	179.7°
C9	C14	C13	CL1	90.0°	179.6°
C14	C9	C10	H9	90.0°	179.7°
CL1	C13	C12	H10	90.0°	0.0°
CL1	C13	C14	H11	90.0°	0.3°

Release date:	2024-08-28
Definition date:	2024-06-27
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	9FQ9