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Summary Geometry Related PDB entries

KI5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C6	sing	1.43Å	1.44Å
C6	C5	sing	1.53Å	1.51Å
C5	S	sing	1.81Å	1.84Å
S	C4	sing	1.76Å	1.76Å
C4	N	sing	1.33Å	1.35Å	Aromatic
C4	N1	doub	1.33Å	1.34Å	Aromatic
N	C3	doub	1.32Å	1.34Å	Aromatic
C3	C7	sing	1.51Å	1.50Å
C3	C2	sing	1.39Å	1.39Å	Aromatic
C2	C1	doub	1.39Å	1.38Å	Aromatic
N1	C1	sing	1.32Å	1.35Å	Aromatic
C1	C	sing	1.51Å	1.50Å
O	H	sing	0.97Å	0.95Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C7	H73C	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C	HC1	sing	1.09Å	1.10Å
C	HC2	sing	1.09Å	1.10Å
C	HC3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C6	C5	117.1°	109.4°
C6	O	H	109.5°	114.0°
O	C6	H61C	107.5°	109.5°
O	C6	H62C	107.5°	109.5°
C6	C5	S	104.5°	109.5°
C5	C6	H61C	107.6°	109.5°
C5	C6	H62C	107.5°	109.5°
C6	C5	H51C	110.7°	109.5°
C6	C5	H52C	110.7°	109.5°
C5	S	C4	102.6°	100.0°
S	C5	H51C	110.7°	109.5°
S	C5	H52C	110.7°	109.5°
S	C4	N	116.1°	119.2°
S	C4	N1	116.4°	119.2°
N	C4	N1	127.4°	121.6°
C4	N	C3	115.6°	120.7°
C4	N1	C1	115.6°	120.7°
N	C3	C7	116.5°	120.4°
N	C3	C2	121.4°	119.2°
C7	C3	C2	122.1°	120.4°
C3	C7	H71C	109.5°	109.5°
C3	C7	H72C	109.5°	109.4°
C3	C7	H73C	109.5°	109.4°
C3	C2	C1	118.5°	118.6°
C3	C2	H2	120.7°	120.7°
C2	C1	N1	121.5°	119.2°
C2	C1	C	122.0°	120.4°
C1	C2	H2	120.8°	120.7°
N1	C1	C	116.6°	120.4°
C1	C	HC1	109.5°	109.5°
C1	C	HC2	109.5°	109.5°
C1	C	HC3	109.5°	109.5°
H61C	C6	H62C	109.5°	109.5°
H51C	C5	H52C	109.5°	109.4°
H71C	C7	H72C	109.5°	109.5°
H71C	C7	H73C	109.5°	109.5°
H72C	C7	H73C	109.4°	109.6°
HC1	C	HC2	109.5°	109.4°
HC1	C	HC3	109.5°	109.4°
HC2	C	HC3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C6	C5	H61C	121.1°	120.0°
O	C6	C5	H62C	121.1°	120.0°
O	C6	C5	S	142.3°	180.0°
O	C6	H61C	H62C	116.5°	120.0°
O	C6	C5	H51C	23.0°	60.0°
O	C6	C5	H52C	98.5°	60.0°
C6	C5	S	H51C	119.2°	120.0°
C6	C5	S	H52C	119.2°	120.0°
C6	C5	S	C4	90.3°	180.0°
C5	C6	O	H	180.0°	180.0°
C5	C6	H61C	H62C	116.6°	120.1°
C6	C5	H51C	H52C	122.3°	120.0°
C5	S	C4	N	1.0°	180.0°
C5	S	C4	N1	179.0°	0.2°
S	C5	C6	H61C	96.6°	60.0°
S	C5	C6	H62C	21.2°	60.0°
S	C5	H51C	H52C	122.3°	120.0°
S	C4	N	N1	180.0°	179.7°
S	C4	N	C3	179.0°	179.9°
S	C4	N1	C1	179.3°	179.7°
C4	S	C5	H51C	29.0°	60.0°
C4	S	C5	H52C	150.5°	60.0°
C4	N	C3	C7	179.4°	180.0°
C4	N	C3	C2	0.5°	0.0°
N	C4	N1	C1	0.6°	0.6°
N1	C4	N	C3	1.0°	0.3°
C4	N1	C1	C2	0.3°	0.6°
C4	N1	C1	C	179.1°	179.7°
N	C3	C7	C2	179.0°	179.9°
N	C3	C2	C1	0.3°	0.0°
N	C3	C7	H71C	0.0°	90.0°
N	C3	C7	H72C	120.0°	150.1°
N	C3	C7	H73C	120.0°	30.0°
N	C3	C2	H2	179.7°	180.0°
C7	C3	C2	C1	178.6°	180.0°
C3	C7	H71C	H72C	120.0°	119.9°
C3	C7	H71C	H73C	120.0°	119.9°
C3	C7	H72C	H73C	120.0°	119.9°
C7	C3	C2	H2	1.4°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	N1	0.7°	0.3°
C3	C2	C1	C	179.5°	180.0°
C2	C3	C7	H71C	179.0°	90.0°
C2	C3	C7	H72C	59.0°	30.0°
C2	C3	C7	H73C	61.0°	150.1°
C2	C1	N1	C	178.9°	179.7°
C2	C1	C	HC1	178.8°	90.0°
C2	C1	C	HC2	58.9°	150.0°
C2	C1	C	HC3	61.1°	30.0°
N1	C1	C2	H2	179.3°	179.7°
N1	C1	C	HC1	0.0°	89.7°
N1	C1	C	HC2	120.0°	30.3°
N1	C1	C	HC3	120.0°	150.3°
C	C1	C2	H2	0.5°	0.0°
C1	C	HC1	HC2	120.0°	120.0°
C1	C	HC1	HC3	120.0°	120.0°
C1	C	HC2	HC3	120.0°	120.0°
H	O	C6	H61C	58.8°	60.0°
H	O	C6	H62C	59.0°	60.0°
H61C	C6	C5	H51C	144.1°	180.0°
H61C	C6	C5	H52C	22.6°	60.0°
H62C	C6	C5	H51C	98.0°	60.0°
H62C	C6	C5	H52C	140.4°	180.0°
H71C	C7	H72C	H73C	120.0°	120.1°
HC1	C	HC2	HC3	120.0°	119.9°

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PDB entries from 2026-02-11

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