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Summary Geometry Related PDB entries

TWC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F2	C5	sing	1.40Å	1.30Å
F	C5	sing	1.40Å	1.32Å
N1	C2	doub	1.28Å	1.28Å
N1	N	sing	1.39Å	1.37Å
C5	C2	sing	1.51Å	1.50Å
C5	F1	sing	1.40Å	1.30Å
C1	C	sing	1.53Å	1.52Å
C1	N	sing	1.47Å	1.47Å
C2	C3	sing	1.51Å	1.49Å
N	C4	sing	1.35Å	1.37Å
C4	C3	sing	1.52Å	1.50Å
C4	O	doub	1.21Å	1.22Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F2	C5	F	108.0°	109.5°
F2	C5	C2	112.2°	109.5°
F2	C5	F1	105.6°	109.5°
F	C5	C2	111.2°	109.5°
F	C5	F1	106.8°	109.5°
C2	N1	N	107.0°	113.2°
N1	C2	C5	126.2°	126.5°
N1	C2	C3	114.5°	107.1°
N1	N	C1	120.1°	124.4°
N1	N	C4	112.9°	111.2°
C2	C5	F1	112.8°	109.4°
C5	C2	C3	119.2°	126.4°
C	C1	N	112.3°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.5°	109.4°
C1	C	H3	109.5°	109.5°
C	C1	H4	108.8°	109.4°
C	C1	H5	108.8°	109.5°
C1	N	C4	126.9°	124.4°
N	C1	H4	108.8°	109.5°
N	C1	H5	108.7°	109.5°
C2	C3	C4	98.8°	103.6°
C2	C3	H6	112.1°	110.6°
C2	C3	H7	112.1°	110.6°
N	C4	C3	106.2°	105.0°
N	C4	O	125.6°	127.5°
C3	C4	O	128.2°	127.5°
C4	C3	H6	112.0°	110.6°
C4	C3	H7	112.1°	110.6°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H4	C1	H5	109.5°	109.5°
H6	C3	H7	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F2	C5	F	C2	123.5°	120.0°
F2	C5	F	F1	113.1°	120.0°
F2	C5	C2	N1	25.5°	119.9°
F2	C5	C2	F1	119.0°	120.0°
F2	C5	C2	C3	153.5°	60.0°
F	C5	C2	N1	95.5°	120.0°
F	C5	C2	F1	119.9°	120.0°
F	C5	C2	C3	85.4°	60.1°
N1	C2	C5	C3	179.0°	179.9°
N1	C2	C5	F1	144.6°	0.0°
C2	N1	N	C1	180.0°	180.0°
C2	N1	N	C4	2.3°	0.0°
N1	C2	C3	C4	6.7°	0.0°
N1	C2	C3	H6	111.5°	118.5°
N1	C2	C3	H7	125.0°	118.6°
N	N1	C2	C5	177.7°	179.9°
N1	N	C1	C	120.0°	90.0°
N1	N	C1	C4	177.3°	180.0°
N	N1	C2	C3	3.2°	0.0°
N1	N	C4	C3	6.6°	0.0°
N1	N	C4	O	173.1°	180.0°
N1	N	C1	H4	119.6°	30.0°
N1	N	C1	H5	0.4°	150.0°
C5	C2	C3	C4	174.1°	179.9°
C5	C2	C3	H6	67.6°	61.4°
C5	C2	C3	H7	55.9°	61.5°
F1	C5	C2	C3	34.4°	180.0°
C	C1	N	H4	120.4°	120.0°
C	C1	N	H5	120.4°	120.0°
C	C1	N	C4	57.4°	90.0°
C1	C	H1	H2	120.0°	120.0°
C1	C	H1	H3	120.0°	120.0°
C1	C	H2	H3	120.0°	120.0°
C	C1	H4	H5	118.7°	120.0°
C1	N	C4	C3	175.9°	180.0°
C1	N	C4	O	4.3°	0.0°
N	C1	C	H1	180.0°	60.0°
N	C1	C	H2	60.0°	60.0°
N	C1	C	H3	60.0°	180.0°
N	C1	H4	H5	118.7°	120.0°
C2	C3	C4	N	7.4°	0.0°
C2	C3	C4	H6	118.2°	118.5°
C2	C3	C4	H7	118.3°	118.5°
C2	C3	C4	O	172.3°	180.0°
C2	C3	H6	H7	125.0°	122.9°
N	C4	C3	O	179.7°	180.0°
C4	N	C1	H4	63.1°	150.0°
C4	N	C1	H5	177.8°	30.0°
N	C4	C3	H6	110.8°	118.5°
N	C4	C3	H7	125.6°	118.5°
C4	C3	H6	H7	125.0°	122.9°
O	C4	C3	H6	69.4°	61.5°
O	C4	C3	H7	54.1°	61.5°
H1	C	H2	H3	120.0°	120.0°
H1	C	C1	H4	59.6°	180.0°
H1	C	C1	H5	59.6°	60.0°
H2	C	C1	H4	60.4°	60.0°
H2	C	C1	H5	179.6°	180.0°
H3	C	C1	H4	179.6°	60.0°
H3	C	C1	H5	60.4°	60.0°

226262

PDB entries from 2024-10-16

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