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Summary Geometry Related PDB entries

JU2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR15	C8	sing	1.89Å	1.97Å
C8	C7	doub	1.36Å	1.46Å	Aromatic
C8	N9	sing	1.36Å	1.33Å	Aromatic
C7	C10	sing	1.43Å	1.34Å
C7	C4	sing	1.47Å	1.46Å	Aromatic
C10	N11	trip	1.14Å	1.16Å
N9	C5	sing	1.37Å	1.36Å	Aromatic
C5	C4	doub	1.40Å	1.50Å	Aromatic
C5	N6	sing	1.34Å	1.35Å
C4	C3	sing	1.41Å	1.47Å
C3	O12	doub	1.22Å	1.26Å
C3	N2	sing	1.35Å	1.34Å
N6	C1	doub	1.31Å	1.35Å
C1	N13	sing	1.37Å	1.34Å
C1	N2	sing	1.36Å	1.36Å
N9	HN9	sing	0.97Å	1.00Å
N13	HN13	sing	0.97Å	1.00Å
N13	HN1A	sing	0.97Å	1.00Å
N2	HN2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR15	C8	C7	121.9°	125.3°
BR15	C8	N9	123.7°	125.2°
C7	C8	N9	114.4°	109.4°
C8	C7	C10	126.9°	126.9°
C8	C7	C4	103.7°	106.2°
C8	N9	C5	106.7°	110.5°
C8	N9	HN9	126.6°	124.7°
C10	C7	C4	129.4°	126.9°
C7	C10	N11	176.3°	180.0°
C7	C4	C5	103.5°	106.2°
C7	C4	C3	137.5°	134.6°
N9	C5	C4	111.7°	107.6°
N9	C5	N6	130.8°	133.3°
C5	N9	HN9	126.6°	124.7°
C4	C5	N6	117.5°	119.1°
C5	C4	C3	119.0°	119.3°
C5	N6	C1	120.8°	121.2°
C4	C3	O12	119.9°	120.9°
C4	C3	N2	116.6°	118.2°
O12	C3	N2	123.5°	120.9°
C3	N2	C1	122.5°	120.1°
C3	N2	HN2	118.8°	119.9°
N6	C1	N13	116.6°	119.0°
N6	C1	N2	123.6°	122.1°
N13	C1	N2	119.8°	118.9°
C1	N13	HN13	109.5°	119.9°
C1	N13	HN1A	125.2°	120.0°
C1	N2	HN2	118.8°	120.0°
HN13	N13	HN1A	125.3°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR15	C8	C7	N9	180.0°	179.7°
BR15	C8	C7	C10	0.6°	0.0°
BR15	C8	C7	C4	179.8°	179.9°
BR15	C8	N9	C5	179.8°	180.0°
BR15	C8	N9	HN9	0.2°	0.0°
C8	C7	C10	C4	179.0°	179.9°
C8	C7	C10	N11	20.6°	125.8°
C7	C8	N9	C5	0.2°	0.3°
C8	C7	C4	C5	0.1°	0.2°
C8	C7	C4	C3	179.4°	180.0°
C7	C8	N9	HN9	179.8°	179.7°
N9	C8	C7	C10	179.4°	179.7°
N9	C8	C7	C4	0.2°	0.2°
C8	N9	C5	HN9	180.0°	180.0°
C8	N9	C5	C4	0.2°	0.2°
C8	N9	C5	N6	179.5°	180.0°
C10	C7	C4	C5	179.2°	179.8°
C10	C7	C4	C3	0.2°	0.1°
C4	C7	C10	N11	158.3°	54.2°
C7	C4	C5	N9	0.0°	0.0°
C7	C4	C5	C3	179.6°	179.9°
C7	C4	C5	N6	179.7°	179.9°
C7	C4	C3	O12	0.5°	0.1°
C7	C4	C3	N2	179.4°	180.0°
N9	C5	C4	N6	179.8°	179.9°
N9	C5	C4	C3	179.6°	179.9°
N9	C5	N6	C1	179.6°	180.0°
C5	C4	C3	O12	179.9°	179.8°
C5	C4	C3	N2	0.0°	0.2°
C4	C5	N6	C1	0.1°	0.1°
C4	C5	N9	HN9	179.9°	179.8°
N6	C5	C4	C3	0.1°	0.0°
C5	N6	C1	N13	179.6°	180.0°
C5	N6	C1	N2	0.1°	0.0°
N6	C5	N9	HN9	0.4°	0.0°
C4	C3	O12	N2	179.9°	180.0°
C4	C3	N2	C1	0.1°	0.3°
C4	C3	N2	HN2	179.9°	180.0°
O12	C3	N2	C1	180.0°	179.7°
O12	C3	N2	HN2	0.1°	0.0°
C3	N2	C1	N6	0.2°	0.2°
C3	N2	C1	N13	179.5°	179.8°
C3	N2	C1	HN2	180.0°	179.7°
N6	C1	N13	N2	179.7°	180.0°
N6	C1	N13	HN13	180.0°	0.0°
N6	C1	N13	HN1A	0.0°	180.0°
N6	C1	N2	HN2	179.8°	179.9°
C1	N13	HN13	HN1A	180.0°	180.0°
N13	C1	N2	HN2	0.5°	0.1°
N2	C1	N13	HN13	0.3°	180.0°
N2	C1	N13	HN1A	179.7°	0.0°

218853

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