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Summary Geometry Related PDB entries

A1AJ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.47Å	1.45Å
C1	N	sing	1.38Å	1.35Å
C1	N1	doub	1.32Å	1.34Å	Aromatic
N1	C2	sing	1.33Å	1.34Å	Aromatic
C2	C3	doub	1.36Å	1.36Å	Aromatic
C3	C4	sing	1.41Å	1.41Å	Aromatic
C4	C5	doub	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.36Å	1.36Å	Aromatic
C6	C7	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.36Å	1.36Å	Aromatic
C8	C9	doub	1.40Å	1.42Å	Aromatic
C9	C1	sing	1.41Å	1.44Å	Aromatic
C4	C9	sing	1.42Å	1.42Å	Aromatic
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
N	H3	sing	0.97Å	1.00Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	123.3°	120.0°
N	C	H	109.5°	109.5°
N	C	H2	109.5°	109.5°
N	C	H1	109.5°	109.5°
C	N	H3	105.9°	120.0°
N	C1	N1	118.7°	120.2°
N	C1	C9	119.7°	120.1°
C1	N	H3	105.9°	120.0°
C1	N1	C2	119.4°	122.7°
N1	C1	C9	121.5°	119.7°
N1	C2	C3	123.9°	122.0°
N1	C2	H4	118.0°	119.1°
C2	C3	C4	119.2°	118.8°
C2	C3	H5	120.4°	120.6°
C3	C2	H4	118.0°	118.9°
C3	C4	C5	122.4°	122.2°
C3	C4	C9	118.6°	118.3°
C4	C3	H5	120.4°	120.6°
C4	C5	C6	120.8°	119.5°
C5	C4	C9	119.0°	119.6°
C4	C5	H6	119.6°	120.2°
C5	C6	C7	120.6°	120.9°
C6	C5	H6	119.6°	120.3°
C5	C6	H7	119.7°	119.6°
C6	C7	C8	120.6°	121.0°
C7	C6	H7	119.7°	119.5°
C6	C7	H8	119.7°	119.5°
C7	C8	C9	121.1°	119.6°
C8	C7	H8	119.7°	119.5°
C7	C8	H9	119.4°	120.2°
C8	C9	C1	124.8°	122.1°
C8	C9	C4	117.9°	119.4°
C9	C8	H9	119.4°	120.2°
C1	C9	C4	117.3°	118.5°
H	C	H2	109.5°	109.4°
H	C	H1	109.5°	109.5°
H2	C	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	H3	121.9°	180.0°
C	N	C1	N1	22.5°	0.0°
C	N	C1	C9	157.8°	180.0°
N	C	H	H2	120.0°	120.0°
N	C	H	H1	120.0°	120.0°
N	C	H2	H1	120.0°	120.0°
N	C1	N1	C9	179.7°	180.0°
N	C1	N1	C2	179.8°	180.0°
N	C1	C9	C8	0.3°	0.0°
N	C1	C9	C4	179.8°	180.0°
C1	N	C	H	180.0°	60.0°
C1	N	C	H2	60.0°	60.0°
C1	N	C	H1	60.0°	180.0°
C1	N1	C2	C3	0.1°	0.0°
N1	C1	C9	C8	180.0°	180.0°
N1	C1	C9	C4	0.2°	0.0°
N1	C1	N	H3	144.4°	180.0°
C1	N1	C2	H4	179.9°	180.0°
N1	C2	C3	H4	180.0°	180.0°
N1	C2	C3	C4	0.3°	0.0°
C2	N1	C1	C9	0.1°	0.0°
N1	C2	C3	H5	179.7°	180.0°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	C5	179.7°	180.0°
C2	C3	C4	C9	0.3°	0.0°
C3	C4	C5	C9	179.9°	180.0°
C3	C4	C5	C6	179.8°	180.0°
C3	C4	C9	C8	179.8°	180.0°
C3	C4	C9	C1	0.0°	0.0°
C3	C4	C5	H6	0.2°	0.1°
C4	C3	C2	H4	179.7°	180.0°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	C7	0.4°	0.0°
C5	C4	C9	C8	0.3°	0.0°
C5	C4	C9	C1	179.9°	180.0°
C4	C5	C6	H7	179.6°	180.0°
C5	C4	C3	H5	0.3°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	0.3°	0.0°
C6	C5	C4	C9	0.2°	0.0°
C5	C6	C7	H8	179.7°	180.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	C9	0.2°	0.0°
C7	C6	C5	H6	179.6°	179.9°
C6	C7	C8	H9	179.8°	180.0°
C7	C8	C9	H9	180.0°	180.0°
C7	C8	C9	C1	179.7°	180.0°
C7	C8	C9	C4	0.4°	0.0°
C8	C7	C6	H7	179.7°	180.0°
C8	C9	C1	C4	179.9°	180.0°
C9	C8	C7	H8	179.9°	180.0°
C1	C9	C8	H9	0.3°	0.0°
C9	C1	N	H3	35.9°	0.0°
C9	C4	C5	H6	179.8°	179.9°
C4	C9	C8	H9	179.6°	180.0°
C9	C4	C3	H5	179.8°	180.0°
H6	C5	C6	H7	0.4°	0.1°
H7	C6	C7	H8	0.3°	0.0°
H8	C7	C8	H9	0.1°	0.0°
H	C	H2	H1	120.0°	120.0°
H	C	N	H3	58.1°	120.0°
H2	C	N	H3	61.9°	120.0°
H1	C	N	H3	178.1°	0.0°
H5	C3	C2	H4	0.3°	0.0°

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PDB entries from 2024-07-10

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