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Summary Geometry Related PDB entries

TID

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.42Å	Aromatic
C1	C6	sing	1.37Å	1.41Å	Aromatic
C2	C3	sing	1.40Å	1.41Å	Aromatic
C2	C19	sing	1.48Å	1.40Å	Aromatic
C3	C4	doub	1.37Å	1.41Å	Aromatic
C4	C5	sing	1.40Å	1.41Å	Aromatic
C5	C6	doub	1.40Å	1.42Å	Aromatic
C5	C13	sing	1.47Å	1.47Å
C13	O15	doub	1.21Å	1.24Å
C13	O17	sing	1.35Å	1.24Å
C19	N21	doub	1.30Å	1.36Å	Aromatic
C19	S24	sing	1.76Å	1.74Å	Aromatic
N21	N22	sing	1.26Å	1.36Å	Aromatic
N22	C23	doub	1.30Å	1.38Å	Aromatic
C23	S24	sing	1.71Å	1.70Å	Aromatic
C23	N30	sing	1.38Å	1.48Å
C1	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
O17	HO17	sing	0.97Å	0.95Å
N30	HN30	sing	0.97Å	1.00Å
N30	HN3A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.9°	120.0°
C1	C2	C3	120.4°	120.0°
C1	C2	C19	118.9°	120.0°
C2	C1	H1	120.1°	120.0°
C1	C6	C5	119.4°	120.0°
C6	C1	H1	120.1°	120.0°
C1	C6	H6	120.3°	120.0°
C3	C2	C19	120.7°	120.0°
C2	C3	C4	119.9°	120.0°
C2	C3	H3	120.1°	120.0°
C2	C19	N21	128.5°	126.1°
C2	C19	S24	124.0°	126.1°
C3	C4	C5	119.8°	120.0°
C4	C3	H3	120.0°	120.0°
C3	C4	H4	120.1°	120.0°
C4	C5	C6	120.5°	120.0°
C4	C5	C13	118.8°	120.0°
C5	C4	H4	120.1°	120.0°
C6	C5	C13	120.7°	120.0°
C5	C6	H6	120.3°	120.0°
C5	C13	O15	118.9°	120.0°
C5	C13	O17	118.6°	120.0°
O15	C13	O17	122.5°	120.0°
C13	O17	HO17	109.5°	117.0°
N21	C19	S24	107.5°	107.7°
C19	N21	N22	115.6°	116.4°
C19	S24	C23	94.1°	89.4°
N21	N22	C23	114.4°	117.6°
N22	C23	S24	108.4°	108.9°
N22	C23	N30	133.5°	125.6°
S24	C23	N30	118.1°	125.6°
C23	N30	HN30	109.5°	120.0°
C23	N30	HN3A	109.4°	120.0°
HN30	N30	HN3A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	C19	177.5°	180.0°
C1	C2	C3	C4	2.7°	0.0°
C2	C1	C6	C5	0.9°	0.0°
C1	C2	C19	N21	164.9°	0.0°
C1	C2	C19	S24	14.0°	179.7°
C1	C2	C3	H3	177.3°	180.0°
C2	C1	C6	H6	179.1°	180.0°
C6	C1	C2	C3	2.6°	0.0°
C6	C1	C2	C19	179.8°	180.0°
C1	C6	C5	C4	0.7°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C13	179.1°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	1.0°	0.0°
C3	C2	C19	N21	12.7°	180.0°
C3	C2	C19	S24	168.4°	0.2°
C3	C2	C1	H1	177.4°	179.8°
C2	C3	C4	H4	179.0°	180.0°
C19	C2	C3	C4	179.8°	180.0°
C2	C19	N21	S24	179.0°	179.8°
C2	C19	N21	N22	178.3°	180.0°
C2	C19	S24	C23	178.3°	179.9°
C19	C2	C1	H1	0.2°	0.2°
C19	C2	C3	H3	0.2°	0.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.7°	0.0°
C3	C4	C5	C13	179.2°	180.0°
C4	C5	C6	C13	179.9°	180.0°
C4	C5	C13	O15	174.4°	0.0°
C4	C5	C13	O17	7.1°	180.0°
C5	C4	C3	H3	179.0°	180.0°
C4	C5	C6	H6	179.3°	180.0°
C6	C5	C13	O15	5.7°	179.9°
C6	C5	C13	O17	172.8°	0.0°
C5	C6	C1	H1	179.1°	179.8°
C6	C5	C4	H4	179.3°	180.0°
C5	C13	O15	O17	178.5°	179.9°
C13	C5	C4	H4	0.8°	0.0°
C13	C5	C6	H6	0.8°	0.0°
C5	C13	O17	HO17	178.4°	180.0°
O15	C13	O17	HO17	0.0°	0.1°
C19	N21	N22	C23	0.2°	0.0°
N21	C19	S24	C23	0.8°	0.3°
S24	C19	N21	N22	0.7°	0.3°
C19	S24	C23	N22	0.7°	0.3°
C19	S24	C23	N30	178.9°	179.9°
N21	N22	C23	S24	0.5°	0.2°
N21	N22	C23	N30	179.1°	180.0°
N22	C23	S24	N30	179.6°	179.8°
N22	C23	N30	HN30	0.0°	0.1°
N22	C23	N30	HN3A	120.0°	180.0°
S24	C23	N30	HN30	179.5°	179.7°
S24	C23	N30	HN3A	60.5°	0.3°
C23	N30	HN30	HN3A	120.0°	180.0°
H1	C1	C6	H6	0.9°	0.2°
H3	C3	C4	H4	1.0°	0.0°

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