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Summary Geometry PCM/PTM Related PDB entries

AMS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.47Å	Aromatic
C1	C6	sing	1.39Å	1.44Å	Aromatic
C1	S1	sing	1.76Å	1.80Å
C2	C3	sing	1.38Å	1.47Å	Aromatic
C2	H2	sing	0.94Å	1.10Å
C3	C4	doub	1.39Å	1.47Å	Aromatic
C3	HG	sing	2.08Å	1.78Å
C4	C5	sing	1.41Å	1.46Å	Aromatic
C4	N2	sing	1.33Å	1.35Å
C5	C6	doub	1.38Å	1.45Å	Aromatic
C5	H5	sing	0.94Å	1.10Å
C6	H6	sing	0.95Å	1.10Å
S1	O1	doub	1.43Å	1.45Å
S1	O2	doub	1.43Å	1.45Å
S1	N1	sing	1.60Å	1.59Å
N1	HN11	sing	0.86Å	1.02Å
N1	HN12	sing	0.86Å	1.02Å
N2	HN21	sing	0.88Å	1.02Å
N2	HN22	sing	0.88Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.4°	119.0°
C2	C1	S1	118.1°	120.9°
C1	C2	C3	119.7°	121.1°
C1	C2	H2	120.3°	118.5°
C6	C1	S1	121.6°	120.1°
C1	C6	C5	120.3°	120.4°
C1	C6	H6	119.4°	119.1°
C1	S1	O1	118.6°	106.5°
C1	S1	O2	118.3°	109.1°
C1	S1	N1	120.7°	107.7°
C3	C2	H2	120.0°	120.3°
C2	C3	C4	119.3°	120.2°
C2	C3	HG	114.4°	118.9°
C4	C3	HG	125.8°	121.0°
C3	C4	C5	119.9°	118.6°
C3	C4	N2	120.6°	121.0°
C5	C4	N2	119.4°	120.4°
C4	C5	C6	120.4°	120.8°
C4	C5	H5	120.0°	118.8°
C4	N2	HN21	120.7°	120.4°
C4	N2	HN22	108.2°	121.1°
C6	C5	H5	119.6°	120.4°
C5	C6	H6	120.3°	120.5°
O1	S1	O2	99.0°	119.2°
O1	S1	N1	97.4°	107.1°
O2	S1	N1	98.2°	106.8°
S1	N1	HN11	120.7°	113.6°
S1	N1	HN12	108.2°	113.6°
HN11	N1	HN12	108.2°	116.3°
HN21	N2	HN22	108.3°	118.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	S1	179.9°	179.4°
C1	C2	C3	H2	180.0°	179.8°
C1	C2	C3	C4	2.0°	0.2°
C1	C2	C3	HG	174.1°	179.7°
C2	C1	C6	C5	0.8°	0.4°
C2	C1	C6	H6	179.2°	179.8°
C2	C1	S1	O1	127.7°	78.2°
C2	C1	S1	O2	112.5°	152.0°
C2	C1	S1	N1	8.0°	36.4°
C6	C1	C2	C3	1.7°	0.5°
C6	C1	C2	H2	178.3°	179.8°
C1	C6	C5	C4	0.3°	0.2°
C1	C6	C5	H6	180.0°	179.7°
C1	C6	C5	H5	179.7°	179.8°
C6	C1	S1	O1	52.4°	101.2°
C6	C1	S1	O2	67.4°	28.7°
C6	C1	S1	N1	172.1°	144.2°
S1	C1	C2	C3	178.4°	179.9°
S1	C1	C2	H2	1.6°	0.4°
S1	C1	C6	C5	179.3°	179.8°
S1	C1	C6	H6	0.7°	0.4°
C1	S1	O1	O2	129.3°	123.8°
C1	S1	O1	N1	131.1°	115.0°
C1	S1	O2	N1	131.5°	116.2°
C1	S1	N1	HN11	180.0°	174.1°
C1	S1	N1	HN12	54.7°	50.0°
C2	C3	C4	HG	171.1°	180.0°
C2	C3	C4	C5	1.5°	0.0°
C2	C3	C4	N2	177.3°	179.9°
H2	C2	C3	C4	178.0°	180.0°
H2	C2	C3	HG	6.0°	0.0°
C3	C4	C5	N2	178.8°	179.9°
C3	C4	C5	C6	0.6°	0.0°
C3	C4	C5	H5	179.4°	180.0°
C3	C4	N2	HN21	180.0°	0.1°
C3	C4	N2	HN22	54.7°	180.0°
HG	C3	C4	C5	172.5°	180.0°
HG	C3	C4	N2	6.3°	0.1°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.7°	179.9°
C5	C4	N2	HN21	1.2°	180.0°
C5	C4	N2	HN22	126.5°	0.1°
N2	C4	C5	C6	178.2°	180.0°
N2	C4	C5	H5	1.8°	0.1°
C4	N2	HN21	HN22	125.3°	179.9°
H5	C5	C6	H6	0.3°	0.0°
O1	S1	O2	N1	98.9°	121.4°
O1	S1	N1	HN11	50.3°	59.9°
O1	S1	N1	HN12	175.5°	164.1°
O2	S1	N1	HN11	50.0°	68.8°
O2	S1	N1	HN12	75.2°	67.1°
S1	N1	HN11	HN12	125.3°	134.6°

258222

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