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Summary Geometry Related PDB entries

4XV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	sing	1.53Å	1.50Å
C8	C7	sing	1.53Å	1.50Å
C9	C7	sing	1.53Å	1.50Å
C7	C3	sing	1.51Å	1.47Å
C3	N	doub	1.32Å	1.34Å	Aromatic
C3	N4	sing	1.32Å	1.34Å	Aromatic
N	C2	sing	1.33Å	1.34Å	Aromatic
N4	C	doub	1.33Å	1.33Å	Aromatic
C2	N5	sing	1.39Å	1.41Å
C2	C1	doub	1.40Å	1.38Å	Aromatic
C	C1	sing	1.38Å	1.38Å	Aromatic
C	CL	sing	1.74Å	1.70Å
C1	C6	sing	1.51Å	1.50Å
C7	H1	sing	1.09Å	1.10Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
N5	H4	sing	0.97Å	1.00Å
N5	H5	sing	0.97Å	1.00Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	59.9°	60.0°
C8	C9	C7	60.0°	60.0°
C8	C9	H2	120.0°	117.6°
C8	C9	H3	120.0°	117.5°
C9	C8	H9	120.0°	117.5°
C9	C8	H10	120.0°	117.5°
C8	C7	C9	60.1°	60.0°
C8	C7	C3	119.6°	117.5°
C8	C7	H1	114.8°	117.5°
C7	C8	H9	120.0°	117.5°
C7	C8	H10	120.0°	117.5°
C9	C7	C3	120.9°	117.5°
C9	C7	H1	114.8°	117.5°
C7	C9	H2	120.0°	117.5°
C7	C9	H3	120.0°	117.5°
C7	C3	N	117.1°	119.1°
C7	C3	N4	119.1°	119.1°
C3	C7	H1	115.4°	115.6°
N	C3	N4	123.8°	121.9°
C3	N	C2	118.7°	120.7°
C3	N4	C	115.6°	121.0°
N	C2	N5	117.1°	120.6°
N	C2	C1	121.5°	119.0°
N4	C	C1	125.6°	119.1°
N4	C	CL	114.2°	120.4°
N5	C2	C1	121.5°	120.5°
C2	N5	H4	109.5°	120.0°
C2	N5	H5	109.5°	119.9°
C2	C1	C	114.8°	118.3°
C2	C1	C6	125.3°	120.8°
C1	C	CL	120.2°	120.4°
C	C1	C6	120.0°	120.8°
C1	C6	H6	109.5°	109.5°
C1	C6	H7	109.4°	109.5°
C1	C6	H8	109.5°	109.5°
H2	C9	H3	109.4°	115.5°
H4	N5	H5	109.4°	120.0°
H6	C6	H7	109.4°	109.5°
H6	C6	H8	109.4°	109.5°
H7	C6	H8	109.5°	109.4°
H9	C8	H10	109.5°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H9	109.4°	107.5°
C9	C8	C7	H10	109.5°	107.5°
C8	C9	C7	H2	109.5°	107.6°
C8	C9	C7	H3	109.5°	107.5°
C9	C8	C7	C3	110.7°	107.5°
C9	C8	C7	H1	105.5°	107.6°
C8	C9	H2	H3	144.7°	145.7°
C9	C8	H9	H10	144.8°	145.7°
C8	C7	C3	H1	143.5°	145.6°
C8	C7	C3	N	152.4°	171.2°
C8	C7	C3	N4	27.2°	8.8°
C7	C8	H9	H10	144.8°	145.7°
C9	C7	C3	H1	145.7°	145.8°
C9	C7	C3	N	136.8°	120.1°
C9	C7	C3	N4	43.6°	59.8°
C7	C9	H2	H3	144.7°	145.6°
C7	C3	N	N4	179.5°	180.0°
C7	C3	N	C2	179.3°	180.0°
C7	C3	N4	C	180.0°	179.7°
C3	C7	C9	H2	141.9°	0.1°
C3	C7	C9	H3	0.8°	145.0°
C3	C7	C8	H9	1.3°	145.0°
C3	C7	C8	H10	139.8°	0.0°
N	C3	N4	C	0.5°	0.3°
C3	N	C2	N5	180.0°	180.0°
C3	N	C2	C1	1.0°	0.2°
N	C3	C7	H1	8.9°	25.6°
N4	C3	N	C2	1.1°	0.0°
C3	N4	C	C1	0.3°	0.3°
C3	N4	C	CL	179.9°	180.0°
N4	C3	C7	H1	170.7°	154.4°
N	C2	N5	C1	179.1°	179.8°
N	C2	C1	C	0.2°	0.2°
N	C2	C1	C6	179.8°	179.7°
N	C2	N5	H4	0.0°	179.7°
N	C2	N5	H5	120.0°	0.2°
N4	C	C1	C2	0.4°	0.0°
N4	C	C1	CL	179.5°	179.7°
N4	C	C1	C6	179.5°	180.0°
N5	C2	C1	C	179.3°	180.0°
N5	C2	C1	C6	0.8°	0.0°
C2	N5	H4	H5	120.0°	179.9°
C2	C1	C	C6	179.9°	180.0°
C2	C1	C	CL	180.0°	179.7°
C1	C2	N5	H4	179.1°	0.0°
C1	C2	N5	H5	60.9°	179.9°
C2	C1	C6	H6	90.0°	90.0°
C2	C1	C6	H7	150.1°	150.0°
C2	C1	C6	H8	30.0°	30.0°
C	C1	C6	H6	90.0°	90.0°
C	C1	C6	H7	30.0°	30.0°
C	C1	C6	H8	150.0°	149.9°
CL	C	C1	C6	0.0°	0.3°
C1	C6	H6	H7	120.0°	120.1°
C1	C6	H6	H8	120.0°	120.0°
C1	C6	H7	H8	120.0°	120.0°
H1	C7	C9	H2	4.0°	145.0°
H1	C7	C9	H3	145.0°	0.1°
H1	C7	C8	H9	145.0°	0.1°
H1	C7	C8	H10	3.9°	145.0°
H2	C9	C8	H9	141.1°	145.0°
H2	C9	C8	H10	0.1°	0.0°
H3	C9	C8	H9	0.0°	0.0°
H3	C9	C8	H10	141.1°	145.0°
H6	C6	H7	H8	120.0°	119.9°

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