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Summary Geometry Related PDB entries

JTB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N3	sing	1.29Å	1.38Å	Aromatic
N1	N2	sing	1.28Å	1.42Å	Aromatic
N3	C2	doub	1.32Å	1.39Å	Aromatic
N2	C1	doub	1.31Å	1.37Å	Aromatic
C2	C1	sing	1.41Å	1.39Å	Aromatic
C2	C3	sing	1.48Å	1.52Å
C7	C3	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C3	C6	sing	1.40Å	1.39Å	Aromatic
CL1	C8	sing	1.74Å	1.79Å
C8	C4	doub	1.38Å	1.39Å	Aromatic
C6	O1	sing	1.36Å	1.40Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
O1	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	N1	N2	107.9°	111.0°
N1	N3	C2	107.7°	108.6°
N3	N1	H1	126.0°	124.4°
N1	N2	C1	107.5°	109.0°
N2	N1	H1	126.1°	124.5°
N3	C2	C1	108.3°	105.6°
N3	C2	C3	124.0°	127.2°
N2	C1	C2	108.5°	105.8°
N2	C1	H5	125.7°	127.1°
C1	C2	C3	127.7°	127.2°
C2	C1	H5	125.7°	127.1°
C2	C3	C7	116.2°	120.1°
C2	C3	C6	123.4°	120.1°
C3	C7	C8	121.6°	119.9°
C7	C3	C6	120.4°	119.7°
C3	C7	H4	119.2°	120.0°
C7	C8	CL1	119.7°	119.9°
C7	C8	C4	118.4°	120.2°
C8	C7	H4	119.2°	120.1°
C3	C6	O1	122.2°	120.1°
C3	C6	C5	118.3°	119.8°
CL1	C8	C4	121.9°	119.9°
C8	C4	C5	120.2°	120.3°
C8	C4	H2	119.9°	119.8°
O1	C6	C5	119.5°	120.1°
C6	O1	H6	109.5°	114.0°
C6	C5	C4	121.1°	120.1°
C6	C5	H3	119.4°	120.0°
C5	C4	H2	119.9°	119.9°
C4	C5	H3	119.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	N1	N2	H1	180.0°	179.8°
N3	N1	N2	C1	0.9°	0.0°
N1	N3	C2	C1	0.7°	0.0°
N1	N3	C2	C3	179.6°	180.0°
N2	N1	N3	C2	0.2°	0.0°
N1	N2	C1	C2	1.4°	0.0°
N1	N2	C1	H5	178.6°	180.0°
N3	C2	C1	N2	1.3°	0.0°
N3	C2	C1	C3	178.9°	180.0°
N3	C2	C3	C7	10.8°	180.0°
N3	C2	C3	C6	168.9°	0.8°
C2	N3	N1	H1	179.8°	179.8°
N3	C2	C1	H5	178.7°	180.0°
N2	C1	C2	H5	180.0°	180.0°
N2	C1	C2	C3	179.9°	180.0°
C1	N2	N1	H1	179.0°	179.8°
C1	C2	C3	C7	170.5°	0.1°
C1	C2	C3	C6	9.7°	179.3°
C2	C3	C7	C6	179.7°	179.2°
C2	C3	C7	C8	179.8°	180.0°
C2	C3	C6	O1	0.1°	0.3°
C2	C3	C6	C5	179.6°	179.7°
C2	C3	C7	H4	0.2°	0.0°
C3	C2	C1	H5	0.2°	0.0°
C3	C7	C8	H4	180.0°	180.0°
C3	C7	C8	CL1	180.0°	180.0°
C3	C7	C8	C4	0.2°	0.5°
C7	C3	C6	O1	179.8°	179.5°
C7	C3	C6	C5	0.1°	0.5°
C8	C7	C3	C6	0.1°	0.8°
C7	C8	CL1	C4	179.9°	179.5°
C7	C8	C4	C5	0.0°	0.1°
C7	C8	C4	H2	180.0°	179.8°
C3	C6	O1	C5	179.7°	179.9°
C3	C6	C5	C4	0.2°	0.0°
C3	C6	C5	H3	179.8°	180.0°
C6	C3	C7	H4	179.9°	179.2°
C3	C6	O1	H6	180.0°	90.0°
CL1	C8	C4	C5	179.9°	179.5°
CL1	C8	C4	H2	0.1°	0.2°
CL1	C8	C7	H4	0.0°	0.0°
C8	C4	C5	C6	0.1°	0.3°
C8	C4	C5	H2	180.0°	179.7°
C8	C4	C5	H3	179.9°	179.7°
C4	C8	C7	H4	179.9°	179.5°
O1	C6	C5	C4	179.9°	180.0°
O1	C6	C5	H3	0.1°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C6	C5	C4	H2	179.9°	180.0°
C5	C6	O1	H6	0.3°	90.0°
H2	C4	C5	H3	0.1°	0.0°

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