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Summary Geometry Related PDB entries

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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O9	C8	doub	1.22Å	1.26Å
C8	O10	sing	1.35Å	1.26Å
C8	C7	sing	1.47Å	1.51Å
C7	C11	doub	1.39Å	1.39Å	Aromatic
C7	C6	sing	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.37Å	Aromatic
C6	C5	doub	1.36Å	1.38Å	Aromatic
C12	S13	sing	1.76Å	1.72Å	Aromatic
C12	C4	doub	1.40Å	1.37Å	Aromatic
S13	C2	sing	1.76Å	1.74Å	Aromatic
C5	C4	sing	1.41Å	1.41Å	Aromatic
C4	N3	sing	1.34Å	1.39Å	Aromatic
C2	N3	doub	1.29Å	1.32Å	Aromatic
C2	N1	sing	1.38Å	1.33Å
C5	H16	sing	1.08Å	1.08Å
C6	H17	sing	1.08Å	1.08Å
C11	H18	sing	1.08Å	1.08Å
N1	H15	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
O10	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	C8	O10	125.0°	120.0°
O9	C8	C7	117.5°	120.0°
O10	C8	C7	117.5°	120.0°
C8	O10	H1	109.5°	117.0°
C8	C7	C11	120.0°	120.2°
C8	C7	C6	120.2°	120.2°
C11	C7	C6	119.7°	119.7°
C7	C11	C12	120.3°	119.9°
C7	C11	H18	119.8°	120.1°
C7	C6	C5	120.1°	120.6°
C7	C6	H17	119.9°	119.7°
C11	C12	S13	126.4°	131.1°
C11	C12	C4	120.4°	120.5°
C12	C11	H18	119.9°	120.0°
C6	C5	C4	119.4°	120.7°
C6	C5	H16	120.3°	119.7°
C5	C6	H17	120.0°	119.7°
S13	C12	C4	113.3°	108.4°
C12	S13	C2	87.7°	90.4°
C12	C4	C5	120.1°	118.6°
C12	C4	N3	112.0°	112.9°
S13	C2	N3	115.2°	110.4°
S13	C2	N1	120.7°	124.8°
C5	C4	N3	127.9°	128.6°
C4	C5	H16	120.3°	119.6°
C4	N3	C2	111.8°	117.9°
N3	C2	N1	124.1°	124.8°
C2	N1	H15	109.5°	120.0°
C2	N1	H14	109.5°	120.0°
H15	N1	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	C8	O10	C7	180.0°	180.0°
O9	C8	C7	C11	55.5°	0.1°
O9	C8	C7	C6	124.6°	179.9°
O9	C8	O10	H1	0.0°	0.1°
O10	C8	C7	C11	124.6°	180.0°
O10	C8	C7	C6	55.4°	0.1°
C8	C7	C11	C6	179.9°	179.9°
C8	C7	C11	C12	179.9°	180.0°
C8	C7	C6	C5	179.9°	180.0°
C8	C7	C6	H17	0.1°	0.1°
C8	C7	C11	H18	0.1°	0.1°
C7	C8	O10	H1	180.0°	179.9°
C7	C11	C12	H18	180.0°	179.9°
C11	C7	C6	C5	0.2°	0.1°
C7	C11	C12	S13	179.9°	179.8°
C7	C11	C12	C4	0.1°	0.1°
C11	C7	C6	H17	179.8°	179.9°
C6	C7	C11	C12	0.2°	0.1°
C7	C6	C5	H17	180.0°	180.0°
C7	C6	C5	C4	0.2°	0.0°
C7	C6	C5	H16	179.8°	179.9°
C6	C7	C11	H18	179.8°	180.0°
C11	C12	S13	C4	180.0°	179.7°
C11	C12	S13	C2	179.9°	180.0°
C11	C12	C4	C5	0.1°	0.1°
C11	C12	C4	N3	179.9°	179.8°
C6	C5	C4	C12	0.1°	0.0°
C6	C5	C4	H16	180.0°	180.0°
C6	C5	C4	N3	180.0°	179.7°
S13	C12	C4	C5	179.9°	179.8°
S13	C12	C4	N3	0.1°	0.5°
C12	S13	C2	N3	0.1°	0.0°
C12	S13	C2	N1	179.9°	179.7°
S13	C12	C11	H18	0.1°	0.3°
C4	C12	S13	C2	0.1°	0.3°
C12	C4	C5	N3	179.8°	179.6°
C12	C4	N3	C2	0.0°	0.5°
C12	C4	C5	H16	179.9°	179.9°
C4	C12	C11	H18	179.9°	180.0°
S13	C2	N3	C4	0.0°	0.3°
S13	C2	N3	N1	179.9°	179.8°
S13	C2	N1	H15	0.0°	179.8°
S13	C2	N1	H14	120.0°	0.3°
C5	C4	N3	C2	179.9°	179.9°
C4	C5	C6	H17	179.8°	180.0°
C4	N3	C2	N1	179.9°	180.0°
N3	C4	C5	H16	0.0°	0.3°
N3	C2	N1	H15	179.9°	0.0°
N3	C2	N1	H14	59.9°	180.0°
C2	N1	H15	H14	120.0°	179.9°
H16	C5	C6	H17	0.2°	0.0°

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