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Summary Geometry Related PDB entries

WQY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C6	doub	1.36Å	1.36Å	Aromatic
C7	C8	sing	1.41Å	1.41Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
N1	C8	doub	1.34Å	1.37Å	Aromatic
N1	C9	sing	1.31Å	1.32Å	Aromatic
C8	C3	sing	1.42Å	1.41Å	Aromatic
C5	C4	doub	1.36Å	1.36Å	Aromatic
C9	C1	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.40Å	1.41Å	Aromatic
C3	C2	doub	1.41Å	1.40Å	Aromatic
C1	C2	sing	1.37Å	1.37Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C	N	sing	1.47Å	1.46Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
N	H5	sing	1.01Å	1.00Å
N	H6	sing	1.01Å	1.00Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C7	C8	120.2°	119.7°
C7	C6	C5	120.7°	121.1°
C7	C6	H3	119.6°	119.5°
C6	C7	H4	119.9°	120.1°
C7	C8	N1	119.1°	121.0°
C7	C8	C3	119.1°	119.1°
C8	C7	H4	119.9°	120.2°
C6	C5	C4	120.6°	120.8°
C6	C5	H2	119.7°	119.6°
C5	C6	H3	119.7°	119.4°
C8	N1	C9	117.5°	121.3°
N1	C8	C3	121.8°	119.9°
N1	C9	C1	125.1°	121.8°
N1	C9	H10	117.5°	119.1°
C8	C3	C4	118.9°	119.6°
C8	C3	C2	117.5°	119.0°
C5	C4	C3	120.4°	119.6°
C5	C4	H1	119.8°	120.2°
C4	C5	H2	119.7°	119.6°
C9	C1	C2	117.4°	119.9°
C9	C1	C	121.6°	120.0°
C1	C9	H10	117.5°	119.1°
C4	C3	C2	123.5°	121.4°
C3	C4	H1	119.8°	120.2°
C3	C2	C1	120.6°	118.1°
C3	C2	H11	119.7°	120.9°
C2	C1	C	120.7°	120.0°
C1	C2	H11	119.7°	120.9°
C1	C	N	110.0°	109.4°
C1	C	H8	109.3°	109.5°
C1	C	H9	109.4°	109.5°
C	N	H5	109.5°	111.0°
C	N	H6	109.5°	111.0°
N	C	H8	109.3°	109.5°
N	C	H9	109.3°	109.5°
H5	N	H6	109.5°	111.0°
H8	C	H9	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C7	C8	H4	180.0°	180.0°
C7	C6	C5	H3	180.0°	180.0°
C6	C7	C8	N1	178.5°	180.0°
C6	C7	C8	C3	0.8°	0.0°
C7	C6	C5	C4	0.2°	0.0°
C7	C6	C5	H2	179.8°	180.0°
C8	C7	C6	C5	0.3°	0.0°
C7	C8	N1	C3	177.7°	180.0°
C7	C8	N1	C9	175.8°	180.0°
C7	C8	C3	C4	0.8°	0.1°
C7	C8	C3	C2	176.2°	180.0°
C8	C7	C6	H3	179.7°	180.0°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	H1	179.8°	180.0°
C5	C6	C7	H4	179.7°	180.0°
C8	N1	C9	C1	0.1°	0.0°
N1	C8	C3	C4	178.5°	180.0°
N1	C8	C3	C2	1.5°	0.0°
N1	C8	C7	H4	1.4°	0.0°
C8	N1	C9	H10	179.9°	179.9°
C9	N1	C8	C3	1.9°	0.0°
N1	C9	C1	H10	180.0°	180.0°
N1	C9	C1	C2	2.4°	0.0°
N1	C9	C1	C	171.9°	180.0°
C8	C3	C4	C5	0.3°	0.1°
C8	C3	C4	C2	176.8°	179.9°
C8	C3	C2	C1	0.9°	0.0°
C8	C3	C4	H1	179.7°	180.0°
C3	C8	C7	H4	179.2°	180.0°
C8	C3	C2	H11	179.1°	180.0°
C5	C4	C3	H1	180.0°	179.9°
C5	C4	C3	C2	176.5°	180.0°
C4	C5	C6	H3	179.8°	180.0°
C9	C1	C2	C3	2.7°	0.0°
C9	C1	C2	C	174.4°	180.0°
C9	C1	C	N	113.8°	90.0°
C9	C1	C	H8	126.1°	150.0°
C9	C1	C	H9	6.3°	30.0°
C9	C1	C2	H11	177.3°	180.0°
C4	C3	C2	C1	176.0°	180.0°
C3	C4	C5	H2	179.8°	180.0°
C4	C3	C2	H11	4.0°	0.1°
C3	C2	C1	H11	180.0°	180.0°
C3	C2	C1	C	171.6°	180.0°
C2	C3	C4	H1	3.5°	0.1°
C2	C1	C	N	72.1°	90.0°
C2	C1	C	H8	48.0°	30.0°
C2	C1	C	H9	167.8°	150.0°
C2	C1	C9	H10	177.6°	179.9°
C1	C	N	H8	120.1°	120.0°
C1	C	N	H9	120.1°	120.0°
C1	C	N	H5	180.0°	56.1°
C1	C	N	H6	60.0°	180.0°
C1	C	H8	H9	119.8°	120.0°
C	C1	C9	H10	8.1°	0.0°
C	C1	C2	H11	8.3°	0.0°
C	N	H5	H6	120.0°	123.9°
N	C	H8	H9	119.7°	120.0°
H1	C4	C5	H2	0.2°	0.0°
H2	C5	C6	H3	0.2°	0.0°
H3	C6	C7	H4	0.3°	0.0°
H5	N	C	H8	59.9°	176.1°
H5	N	C	H9	59.9°	63.9°
H6	N	C	H8	179.9°	60.0°
H6	N	C	H9	60.1°	60.0°

221716

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