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Summary Geometry Related PDB entries

MWP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	doub	1.32Å	1.42Å
C8	S9	sing	1.78Å	1.67Å
C7	C2	sing	1.47Å	1.47Å
O11	S9	doub	1.42Å	1.45Å
S9	O10	doub	1.42Å	1.41Å
S9	C3	sing	1.77Å	1.59Å
C2	C3	doub	1.40Å	1.45Å	Aromatic
C2	C1	sing	1.41Å	1.42Å	Aromatic
C3	C4	sing	1.36Å	1.39Å	Aromatic
C1	C6	doub	1.38Å	1.42Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C5	N12	sing	1.39Å	1.37Å
C8	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
N12	H4	sing	0.97Å	1.00Å
N12	H5	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	S9	108.6°	103.9°
C8	C7	C2	110.9°	119.3°
C7	C8	H1	125.7°	128.1°
C8	C7	H2	124.5°	120.4°
C8	S9	O11	110.7°	107.7°
C8	S9	O10	120.5°	107.7°
C8	S9	C3	100.0°	98.7°
S9	C8	H1	125.7°	128.0°
C7	C2	C3	110.8°	114.4°
C7	C2	C1	133.8°	128.6°
C2	C7	H2	124.6°	120.4°
O11	S9	O10	103.2°	124.2°
O11	S9	C3	110.9°	107.7°
O10	S9	C3	111.7°	107.7°
S9	C3	C2	109.6°	103.7°
S9	C3	C4	129.1°	133.8°
C3	C2	C1	115.3°	117.0°
C2	C3	C4	121.3°	122.5°
C2	C1	C6	122.8°	120.6°
C2	C1	H7	118.6°	119.7°
C3	C4	C5	121.8°	119.8°
C3	C4	H3	119.1°	120.2°
C1	C6	C5	119.6°	121.0°
C1	C6	H6	120.2°	119.5°
C6	C1	H7	118.6°	119.7°
C4	C5	C6	119.3°	119.1°
C4	C5	N12	117.2°	120.4°
C5	C4	H3	119.1°	120.1°
C6	C5	N12	123.5°	120.5°
C5	C6	H6	120.2°	119.5°
C5	N12	H4	109.5°	120.0°
C5	N12	H5	109.5°	120.0°
H4	N12	H5	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	S9	H1	180.0°	179.9°
C8	C7	C2	H2	180.0°	180.0°
C7	C8	S9	O11	114.5°	111.8°
C7	C8	S9	O10	125.2°	111.9°
C7	C8	S9	C3	2.6°	0.1°
C8	C7	C2	C3	0.4°	0.0°
C8	C7	C2	C1	177.1°	180.0°
S9	C8	C7	C2	1.9°	0.1°
C8	S9	O11	O10	130.2°	127.2°
C8	S9	O11	C3	110.1°	105.6°
C8	S9	O10	C3	116.8°	105.6°
C8	S9	C3	C2	2.4°	0.0°
C8	S9	C3	C4	178.9°	180.0°
S9	C8	C7	H2	178.1°	180.0°
C7	C2	C3	S9	1.4°	0.0°
C7	C2	C3	C1	178.0°	180.0°
C7	C2	C3	C4	179.7°	180.0°
C7	C2	C1	C6	178.9°	180.0°
C2	C7	C8	H1	178.1°	180.0°
C7	C2	C1	H7	1.1°	0.1°
O11	S9	O10	C3	119.2°	127.2°
O11	S9	C3	C2	114.5°	111.8°
O11	S9	C3	C4	64.2°	68.2°
O11	S9	C8	H1	65.5°	68.1°
O10	S9	C3	C2	131.0°	111.9°
O10	S9	C3	C4	50.3°	68.1°
O10	S9	C8	H1	54.8°	68.1°
S9	C3	C2	C4	178.8°	180.0°
S9	C3	C2	C1	179.4°	180.0°
S9	C3	C4	C5	179.8°	180.0°
C3	S9	C8	H1	177.4°	180.0°
S9	C3	C4	H3	0.1°	0.1°
C3	C2	C1	C6	1.5°	0.1°
C2	C3	C4	C5	1.2°	0.0°
C3	C2	C7	H2	179.6°	180.0°
C2	C3	C4	H3	178.7°	179.9°
C3	C2	C1	H7	178.5°	180.0°
C1	C2	C3	C4	1.7°	0.0°
C2	C1	C6	H7	180.0°	179.9°
C2	C1	C6	C5	0.8°	0.1°
C1	C2	C7	H2	2.9°	0.1°
C2	C1	C6	H6	179.2°	179.9°
C3	C4	C5	H3	180.0°	179.9°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C5	N12	179.8°	180.0°
C1	C6	C5	C4	0.2°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	N12	179.9°	180.0°
C4	C5	C6	N12	179.7°	180.0°
C4	C5	N12	H4	180.0°	0.0°
C4	C5	N12	H5	60.0°	180.0°
C4	C5	C6	H6	179.8°	179.9°
C6	C5	C4	H3	179.5°	179.9°
C6	C5	N12	H4	0.3°	180.0°
C6	C5	N12	H5	120.3°	0.0°
C5	C6	C1	H7	179.2°	180.0°
N12	C5	C4	H3	0.2°	0.1°
C5	N12	H4	H5	120.0°	180.0°
N12	C5	C6	H6	0.0°	0.1°
H1	C8	C7	H2	1.9°	0.1°
H6	C6	C1	H7	0.8°	0.0°

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PDB entries from 2024-07-17

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