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Summary Geometry Related PDB entries

LJA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	1.22Å	1.24Å
N2	C9	sing	1.35Å	1.36Å
N2	C7	sing	1.40Å	1.41Å
C9	N3	sing	1.35Å	1.35Å
C7	C6	doub	1.39Å	1.40Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C8	C3	doub	1.39Å	1.40Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	N1	sing	1.40Å	1.42Å
N1	C2	sing	1.35Å	1.36Å
C2	O1	doub	1.21Å	1.22Å
C2	C1	sing	1.51Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
N3	H3	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
N2	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	N2	122.4°	120.0°
O2	C9	N3	121.1°	120.0°
C9	N2	C7	129.0°	120.0°
N2	C9	N3	116.4°	120.0°
C9	N2	H11	115.5°	119.9°
N2	C7	C6	116.2°	120.0°
N2	C7	C8	124.0°	120.0°
C7	N2	H11	115.5°	120.1°
C9	N3	H2	120.0°	119.9°
C9	N3	H3	120.0°	120.0°
C6	C7	C8	119.8°	119.9°
C7	C6	C5	119.8°	120.1°
C7	C6	H6	120.1°	120.0°
C7	C8	C3	119.9°	119.9°
C7	C8	H7	120.0°	120.1°
C6	C5	C4	120.9°	120.1°
C6	C5	H5	119.6°	119.9°
C5	C6	H6	120.1°	120.0°
C8	C3	C4	119.7°	119.9°
C8	C3	N1	121.8°	120.1°
C3	C8	H7	120.0°	120.1°
C5	C4	C3	119.9°	120.1°
C5	C4	H4	120.0°	119.9°
C4	C5	H5	119.6°	119.9°
C4	C3	N1	118.5°	120.1°
C3	C4	H4	120.0°	120.0°
C3	N1	C2	128.2°	120.0°
C3	N1	H1	115.9°	120.0°
N1	C2	O1	123.5°	120.0°
N1	C2	C1	115.8°	120.0°
C2	N1	H1	115.9°	120.0°
O1	C2	C1	120.7°	120.0°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C2	C1	H10	109.5°	109.4°
H2	N3	H3	120.0°	120.0°
H8	C1	H9	109.4°	109.5°
H8	C1	H10	109.4°	109.5°
H9	C1	H10	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	N2	N3	179.1°	179.9°
O2	C9	N2	C7	151.1°	4.7°
O2	C9	N3	H2	0.0°	180.0°
O2	C9	N3	H3	180.0°	0.0°
O2	C9	N2	H11	28.9°	175.4°
C9	N2	C7	H11	180.0°	179.9°
C9	N2	C7	C6	157.9°	35.2°
C9	N2	C7	C8	22.7°	144.9°
N2	C9	N3	H2	179.1°	0.1°
N2	C9	N3	H3	0.9°	180.0°
C7	N2	C9	N3	29.8°	175.4°
N2	C7	C6	C8	179.5°	179.9°
N2	C7	C6	C5	179.9°	179.9°
N2	C7	C8	C3	179.7°	179.8°
N2	C7	C6	H6	0.1°	0.0°
N2	C7	C8	H7	0.3°	0.0°
C9	N3	H2	H3	180.0°	180.0°
N3	C9	N2	H11	150.2°	4.6°
C7	C6	C5	H6	180.0°	179.9°
C6	C7	C8	C3	0.3°	0.2°
C7	C6	C5	C4	0.7°	0.0°
C7	C6	C5	H5	179.3°	180.0°
C6	C7	C8	H7	179.7°	180.0°
C6	C7	N2	H11	22.1°	144.9°
C8	C7	C6	C5	0.5°	0.0°
C7	C8	C3	H7	180.0°	179.8°
C7	C8	C3	C4	0.3°	0.5°
C7	C8	C3	N1	179.6°	180.0°
C8	C7	C6	H6	179.5°	179.9°
C8	C7	N2	H11	157.3°	35.0°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.7°	0.3°
C6	C5	C4	H4	179.3°	180.0°
C8	C3	C4	C5	0.6°	0.5°
C8	C3	C4	N1	179.9°	179.5°
C8	C3	N1	C2	132.4°	35.1°
C8	C3	N1	H1	47.6°	144.7°
C8	C3	C4	H4	179.4°	179.7°
C5	C4	C3	H4	180.0°	179.7°
C5	C4	C3	N1	179.4°	180.0°
C4	C5	C6	H6	179.3°	179.9°
C4	C3	N1	C2	47.5°	145.4°
C4	C3	N1	H1	132.5°	34.8°
C3	C4	C5	H5	179.3°	179.7°
C4	C3	C8	H7	179.7°	179.7°
C3	N1	C2	H1	180.0°	179.8°
C3	N1	C2	O1	66.0°	4.4°
C3	N1	C2	C1	114.0°	175.7°
N1	C3	C4	H4	0.6°	0.3°
N1	C3	C8	H7	0.4°	0.2°
N1	C2	O1	C1	180.0°	180.0°
N1	C2	C1	H8	180.0°	0.1°
N1	C2	C1	H9	60.0°	120.0°
N1	C2	C1	H10	60.1°	120.1°
O1	C2	N1	H1	114.0°	175.4°
O1	C2	C1	H8	0.0°	180.0°
O1	C2	C1	H9	120.0°	60.0°
O1	C2	C1	H10	120.0°	59.9°
C1	C2	N1	H1	66.0°	4.5°
C2	C1	H8	H9	120.0°	120.0°
C2	C1	H8	H10	120.0°	120.0°
C2	C1	H9	H10	120.0°	119.9°
H4	C4	C5	H5	0.7°	0.0°
H5	C5	C6	H6	0.7°	0.1°
H8	C1	H9	H10	120.0°	120.0°

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